Starting phenix.real_space_refine on Tue Jul 23 02:01:25 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8poh_17792/07_2024/8poh_17792_neut.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8poh_17792/07_2024/8poh_17792.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8poh_17792/07_2024/8poh_17792.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8poh_17792/07_2024/8poh_17792.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8poh_17792/07_2024/8poh_17792_neut.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8poh_17792/07_2024/8poh_17792_neut.cif" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.080 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 38 5.49 5 Mg 1 5.21 5 S 148 5.16 5 C 12956 2.51 5 N 3589 2.21 5 O 3997 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 382": "OE1" <-> "OE2" Residue "A GLU 397": "OE1" <-> "OE2" Residue "A GLU 610": "OE1" <-> "OE2" Residue "B GLU 75": "OE1" <-> "OE2" Residue "B GLU 78": "OE1" <-> "OE2" Residue "B GLU 148": "OE1" <-> "OE2" Residue "E GLU 349": "OE1" <-> "OE2" Residue "F GLU 90": "OE1" <-> "OE2" Residue "F GLU 256": "OE1" <-> "OE2" Residue "F GLU 371": "OE1" <-> "OE2" Residue "F GLU 390": "OE1" <-> "OE2" Residue "F GLU 491": "OE1" <-> "OE2" Residue "F TYR 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 20729 Number of models: 1 Model: "" Number of chains: 11 Chain: "A" Number of atoms: 4155 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 515, 4143 Classifications: {'peptide': 515} Link IDs: {'PTRANS': 28, 'TRANS': 486} Conformer: "B" Number of residues, atoms: 515, 4143 Classifications: {'peptide': 515} Link IDs: {'PTRANS': 28, 'TRANS': 486} bond proxies already assigned to first conformer: 4218 Chain: "B" Number of atoms: 4954 Number of conformers: 1 Conformer: "" Number of residues, atoms: 623, 4954 Classifications: {'peptide': 623} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 594} Chain breaks: 2 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 978 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 978 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 8, 'TRANS': 110} Chain breaks: 1 Chain: "R" Number of atoms: 103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 103 Classifications: {'RNA': 5} Modifications used: {'rna2p_pur': 1, 'rna3p_pyr': 4} Link IDs: {'rna3p': 4} Chain: "V" Number of atoms: 310 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 310 Classifications: {'RNA': 14} Modifications used: {'p5*END': 1, 'rna2p_pur': 3, 'rna3p_pur': 9, 'rna3p_pyr': 2} Link IDs: {'rna2p': 3, 'rna3p': 10} Chain: "E" Number of atoms: 4155 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 515, 4143 Classifications: {'peptide': 515} Link IDs: {'PTRANS': 28, 'TRANS': 486} Conformer: "B" Number of residues, atoms: 515, 4143 Classifications: {'peptide': 515} Link IDs: {'PTRANS': 28, 'TRANS': 486} bond proxies already assigned to first conformer: 4218 Chain: "F" Number of atoms: 4966 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 623, 4954 Classifications: {'peptide': 623} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 594} Chain breaks: 2 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 623, 4954 Classifications: {'peptide': 623} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 594} Chain breaks: 2 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 5039 Chain: "G" Number of atoms: 694 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 694 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 6, 'TRANS': 77} Chain: "S" Number of atoms: 103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 103 Classifications: {'RNA': 5} Modifications used: {'rna2p_pur': 1, 'rna3p_pyr': 4} Link IDs: {'rna3p': 4} Chain: "U" Number of atoms: 310 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 310 Classifications: {'RNA': 14} Modifications used: {'p5*END': 1, 'rna2p_pur': 3, 'rna3p_pur': 9, 'rna3p_pyr': 2} Link IDs: {'rna2p': 3, 'rna3p': 10} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 3 residue: pdb=" N ATYR A 464 " occ=0.50 ... (22 atoms not shown) pdb=" OH BTYR A 464 " occ=0.50 residue: pdb=" N ATYR E 464 " occ=0.50 ... (22 atoms not shown) pdb=" OH BTYR E 464 " occ=0.50 residue: pdb=" N ATYR F 557 " occ=0.50 ... (22 atoms not shown) pdb=" OH BTYR F 557 " occ=0.50 Time building chain proxies: 16.42, per 1000 atoms: 0.79 Number of scatterers: 20729 At special positions: 0 Unit cell: (100.677, 100.677, 200.447, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 148 16.00 P 38 15.00 Mg 1 11.99 O 3997 8.00 N 3589 7.00 C 12956 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 8.26 Conformation dependent library (CDL) restraints added in 5.6 seconds 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4674 Finding SS restraints... Secondary structure from input PDB file: 100 helices and 24 sheets defined 48.6% alpha, 14.4% beta 7 base pairs and 24 stacking pairs defined. Time for finding SS restraints: 6.28 Creating SS restraints... Processing helix chain 'A' and resid 208 through 216 Processing helix chain 'A' and resid 225 through 235 Processing helix chain 'A' and resid 241 through 249 Processing helix chain 'A' and resid 302 through 312 removed outlier: 3.813A pdb=" N ASP A 306 " --> pdb=" O ILE A 302 " (cutoff:3.500A) Processing helix chain 'A' and resid 330 through 348 removed outlier: 4.314A pdb=" N TYR A 334 " --> pdb=" O ILE A 330 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU A 335 " --> pdb=" O ASN A 331 " (cutoff:3.500A) Processing helix chain 'A' and resid 363 through 370 Processing helix chain 'A' and resid 405 through 415 removed outlier: 3.682A pdb=" N SER A 409 " --> pdb=" O CYS A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 433 through 451 Processing helix chain 'A' and resid 453 through 476 removed outlier: 3.984A pdb=" N GLU A 457 " --> pdb=" O CYS A 453 " (cutoff:3.500A) Processing helix chain 'A' and resid 533 through 538 removed outlier: 4.072A pdb=" N GLU A 538 " --> pdb=" O HIS A 535 " (cutoff:3.500A) Processing helix chain 'A' and resid 571 through 579 removed outlier: 3.531A pdb=" N MET A 575 " --> pdb=" O SER A 571 " (cutoff:3.500A) Processing helix chain 'A' and resid 582 through 604 removed outlier: 3.777A pdb=" N LEU A 586 " --> pdb=" O ARG A 582 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL A 602 " --> pdb=" O ALA A 598 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS A 603 " --> pdb=" O GLU A 599 " (cutoff:3.500A) Processing helix chain 'A' and resid 607 through 613 Processing helix chain 'A' and resid 632 through 650 Processing helix chain 'A' and resid 652 through 674 removed outlier: 3.557A pdb=" N GLU A 656 " --> pdb=" O SER A 652 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N LYS A 664 " --> pdb=" O ALA A 660 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N LEU A 665 " --> pdb=" O GLU A 661 " (cutoff:3.500A) Processing helix chain 'A' and resid 682 through 692 removed outlier: 4.155A pdb=" N LEU A 686 " --> pdb=" O ASP A 682 " (cutoff:3.500A) Processing helix chain 'A' and resid 697 through 715 removed outlier: 3.576A pdb=" N LEU A 715 " --> pdb=" O LEU A 711 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 11 Processing helix chain 'B' and resid 13 through 22 removed outlier: 4.020A pdb=" N ILE B 18 " --> pdb=" O GLN B 15 " (cutoff:3.500A) removed outlier: 5.514A pdb=" N SER B 19 " --> pdb=" O ASN B 16 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR B 20 " --> pdb=" O ALA B 17 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE B 22 " --> pdb=" O SER B 19 " (cutoff:3.500A) Processing helix chain 'B' and resid 35 through 49 Processing helix chain 'B' and resid 84 through 99 Processing helix chain 'B' and resid 101 through 117 Processing helix chain 'B' and resid 118 through 124 Processing helix chain 'B' and resid 138 through 153 removed outlier: 3.551A pdb=" N ASN B 153 " --> pdb=" O VAL B 149 " (cutoff:3.500A) Processing helix chain 'B' and resid 162 through 176 Processing helix chain 'B' and resid 213 through 222 Processing helix chain 'B' and resid 248 through 265 removed outlier: 4.038A pdb=" N LYS B 265 " --> pdb=" O SER B 261 " (cutoff:3.500A) Processing helix chain 'B' and resid 277 through 292 removed outlier: 4.284A pdb=" N ASN B 292 " --> pdb=" O LYS B 288 " (cutoff:3.500A) Processing helix chain 'B' and resid 314 through 326 Processing helix chain 'B' and resid 330 through 345 removed outlier: 4.763A pdb=" N ALA B 340 " --> pdb=" O VAL B 336 " (cutoff:3.500A) Proline residue: B 341 - end of helix Processing helix chain 'B' and resid 371 through 374 removed outlier: 4.048A pdb=" N ALA B 374 " --> pdb=" O GLU B 371 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 371 through 374' Processing helix chain 'B' and resid 382 through 393 Processing helix chain 'B' and resid 414 through 426 Processing helix chain 'B' and resid 428 through 433 removed outlier: 3.570A pdb=" N LYS B 433 " --> pdb=" O LYS B 429 " (cutoff:3.500A) Processing helix chain 'B' and resid 455 through 472 Processing helix chain 'B' and resid 518 through 536 removed outlier: 4.171A pdb=" N MET B 523 " --> pdb=" O GLU B 519 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N SER B 524 " --> pdb=" O SER B 520 " (cutoff:3.500A) Processing helix chain 'B' and resid 540 through 560 Processing helix chain 'B' and resid 572 through 583 Processing helix chain 'B' and resid 585 through 589 removed outlier: 3.821A pdb=" N LEU B 589 " --> pdb=" O LYS B 586 " (cutoff:3.500A) Processing helix chain 'B' and resid 590 through 594 removed outlier: 3.657A pdb=" N GLY B 594 " --> pdb=" O VAL B 591 " (cutoff:3.500A) Processing helix chain 'B' and resid 600 through 604 removed outlier: 3.590A pdb=" N LEU B 604 " --> pdb=" O ILE B 601 " (cutoff:3.500A) Processing helix chain 'B' and resid 607 through 612 Processing helix chain 'B' and resid 613 through 616 removed outlier: 3.764A pdb=" N MET B 616 " --> pdb=" O TRP B 613 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 613 through 616' Processing helix chain 'B' and resid 617 through 625 removed outlier: 3.582A pdb=" N CYS B 625 " --> pdb=" O GLN B 621 " (cutoff:3.500A) Processing helix chain 'C' and resid 43 through 51 Processing helix chain 'C' and resid 62 through 67 removed outlier: 3.866A pdb=" N MET C 66 " --> pdb=" O ARG C 62 " (cutoff:3.500A) Processing helix chain 'C' and resid 92 through 102 removed outlier: 3.755A pdb=" N VAL C 96 " --> pdb=" O SER C 92 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 115 removed outlier: 4.420A pdb=" N LYS C 113 " --> pdb=" O VAL C 109 " (cutoff:3.500A) Processing helix chain 'C' and resid 115 through 128 Processing helix chain 'C' and resid 228 through 230 No H-bonds generated for 'chain 'C' and resid 228 through 230' Processing helix chain 'C' and resid 231 through 236 removed outlier: 3.581A pdb=" N GLN C 236 " --> pdb=" O LEU C 232 " (cutoff:3.500A) Processing helix chain 'E' and resid 208 through 217 removed outlier: 3.623A pdb=" N GLN E 217 " --> pdb=" O ARG E 213 " (cutoff:3.500A) Processing helix chain 'E' and resid 225 through 235 Processing helix chain 'E' and resid 241 through 249 Processing helix chain 'E' and resid 302 through 312 removed outlier: 3.997A pdb=" N ASP E 306 " --> pdb=" O ILE E 302 " (cutoff:3.500A) Processing helix chain 'E' and resid 330 through 347 removed outlier: 3.842A pdb=" N TYR E 334 " --> pdb=" O ILE E 330 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 370 Processing helix chain 'E' and resid 405 through 415 Processing helix chain 'E' and resid 433 through 451 Processing helix chain 'E' and resid 454 through 476 Processing helix chain 'E' and resid 533 through 538 removed outlier: 3.818A pdb=" N GLU E 538 " --> pdb=" O HIS E 535 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 579 Processing helix chain 'E' and resid 582 through 604 removed outlier: 3.578A pdb=" N LEU E 586 " --> pdb=" O ARG E 582 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N GLN E 590 " --> pdb=" O LEU E 586 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL E 602 " --> pdb=" O ALA E 598 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS E 603 " --> pdb=" O GLU E 599 " (cutoff:3.500A) Processing helix chain 'E' and resid 607 through 612 Processing helix chain 'E' and resid 632 through 650 Processing helix chain 'E' and resid 652 through 674 removed outlier: 4.385A pdb=" N LYS E 664 " --> pdb=" O ALA E 660 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LEU E 665 " --> pdb=" O GLU E 661 " (cutoff:3.500A) Processing helix chain 'E' and resid 682 through 692 removed outlier: 3.943A pdb=" N LEU E 686 " --> pdb=" O ASP E 682 " (cutoff:3.500A) Processing helix chain 'E' and resid 697 through 715 removed outlier: 3.630A pdb=" N LEU E 715 " --> pdb=" O LEU E 711 " (cutoff:3.500A) Processing helix chain 'F' and resid 5 through 11 removed outlier: 3.507A pdb=" N LYS F 11 " --> pdb=" O LEU F 8 " (cutoff:3.500A) Processing helix chain 'F' and resid 13 through 22 removed outlier: 4.025A pdb=" N ILE F 18 " --> pdb=" O GLN F 15 " (cutoff:3.500A) removed outlier: 5.845A pdb=" N SER F 19 " --> pdb=" O ASN F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 35 through 49 removed outlier: 3.602A pdb=" N TYR F 49 " --> pdb=" O ARG F 45 " (cutoff:3.500A) Processing helix chain 'F' and resid 84 through 99 Processing helix chain 'F' and resid 101 through 117 Processing helix chain 'F' and resid 118 through 124 Processing helix chain 'F' and resid 138 through 153 removed outlier: 3.527A pdb=" N ASN F 153 " --> pdb=" O VAL F 149 " (cutoff:3.500A) Processing helix chain 'F' and resid 157 through 161 removed outlier: 4.226A pdb=" N SER F 160 " --> pdb=" O ALA F 157 " (cutoff:3.500A) Processing helix chain 'F' and resid 162 through 176 removed outlier: 3.646A pdb=" N ASP F 175 " --> pdb=" O MET F 171 " (cutoff:3.500A) Processing helix chain 'F' and resid 213 through 222 Processing helix chain 'F' and resid 248 through 265 removed outlier: 4.080A pdb=" N LYS F 265 " --> pdb=" O SER F 261 " (cutoff:3.500A) Processing helix chain 'F' and resid 276 through 292 removed outlier: 4.367A pdb=" N ALA F 280 " --> pdb=" O ASN F 276 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ASN F 292 " --> pdb=" O LYS F 288 " (cutoff:3.500A) Processing helix chain 'F' and resid 314 through 326 removed outlier: 3.563A pdb=" N PHE F 318 " --> pdb=" O ASN F 314 " (cutoff:3.500A) Processing helix chain 'F' and resid 330 through 346 removed outlier: 4.564A pdb=" N ALA F 340 " --> pdb=" O VAL F 336 " (cutoff:3.500A) Proline residue: F 341 - end of helix Processing helix chain 'F' and resid 371 through 375 removed outlier: 4.243A pdb=" N ALA F 374 " --> pdb=" O GLU F 371 " (cutoff:3.500A) Processing helix chain 'F' and resid 382 through 393 Processing helix chain 'F' and resid 414 through 426 Processing helix chain 'F' and resid 428 through 433 Processing helix chain 'F' and resid 455 through 472 Processing helix chain 'F' and resid 518 through 537 removed outlier: 4.107A pdb=" N MET F 523 " --> pdb=" O GLU F 519 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N SER F 524 " --> pdb=" O SER F 520 " (cutoff:3.500A) Processing helix chain 'F' and resid 540 through 560 Processing helix chain 'F' and resid 572 through 583 Processing helix chain 'F' and resid 585 through 589 removed outlier: 3.763A pdb=" N GLY F 588 " --> pdb=" O SER F 585 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU F 589 " --> pdb=" O LYS F 586 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 585 through 589' Processing helix chain 'F' and resid 590 through 594 Processing helix chain 'F' and resid 607 through 612 Processing helix chain 'F' and resid 613 through 616 removed outlier: 3.619A pdb=" N MET F 616 " --> pdb=" O TRP F 613 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 613 through 616' Processing helix chain 'F' and resid 617 through 625 Processing helix chain 'G' and resid 43 through 51 Processing helix chain 'G' and resid 62 through 67 removed outlier: 3.784A pdb=" N MET G 66 " --> pdb=" O ARG G 62 " (cutoff:3.500A) Processing helix chain 'G' and resid 93 through 102 Processing helix chain 'G' and resid 110 through 115 Processing helix chain 'G' and resid 115 through 125 Processing sheet with id=AA1, first strand: chain 'A' and resid 258 through 259 removed outlier: 3.624A pdb=" N GLY B 304 " --> pdb=" O PHE B 447 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N PHE B 447 " --> pdb=" O GLY B 304 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 290 through 292 removed outlier: 6.656A pdb=" N ARG A 496 " --> pdb=" O THR A 491 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N THR A 491 " --> pdb=" O ARG A 496 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N THR A 498 " --> pdb=" O ARG A 489 " (cutoff:3.500A) removed outlier: 7.052A pdb=" N ARG A 489 " --> pdb=" O THR A 498 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N LEU A 500 " --> pdb=" O SER A 487 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N SER A 487 " --> pdb=" O LEU A 500 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N GLY A 502 " --> pdb=" O MET A 485 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N PHE A 480 " --> pdb=" O MET A 360 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 322 through 324 removed outlier: 6.438A pdb=" N ILE A 322 " --> pdb=" O GLU A 544 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N GLU A 544 " --> pdb=" O ILE A 322 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N MET A 561 " --> pdb=" O ILE A 545 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ASP A 547 " --> pdb=" O ARG A 559 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N ARG A 559 " --> pdb=" O ASP A 547 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N LEU A 549 " --> pdb=" O VAL A 557 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N VAL A 557 " --> pdb=" O LEU A 549 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ARG A 551 " --> pdb=" O GLY A 555 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N GLY A 555 " --> pdb=" O ARG A 551 " (cutoff:3.500A) removed outlier: 7.633A pdb=" N TYR A 501 " --> pdb=" O PHE A 525 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ARG A 496 " --> pdb=" O THR A 491 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N THR A 491 " --> pdb=" O ARG A 496 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N THR A 498 " --> pdb=" O ARG A 489 " (cutoff:3.500A) removed outlier: 7.052A pdb=" N ARG A 489 " --> pdb=" O THR A 498 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N LEU A 500 " --> pdb=" O SER A 487 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N SER A 487 " --> pdb=" O LEU A 500 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N GLY A 502 " --> pdb=" O MET A 485 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 353 through 355 Processing sheet with id=AA5, first strand: chain 'A' and resid 377 through 378 removed outlier: 6.095A pdb=" N GLU A 377 " --> pdb=" O ARG B 365 " (cutoff:3.500A) removed outlier: 8.412A pdb=" N GLN B 367 " --> pdb=" O GLU A 377 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 627 through 631 removed outlier: 6.930A pdb=" N GLY A 627 " --> pdb=" O GLU A 623 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N GLU A 623 " --> pdb=" O GLY A 627 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N GLU A 629 " --> pdb=" O ILE A 621 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 54 through 57 Processing sheet with id=AA8, first strand: chain 'B' and resid 128 through 130 Processing sheet with id=AA9, first strand: chain 'B' and resid 179 through 182 Processing sheet with id=AB1, first strand: chain 'B' and resid 240 through 243 removed outlier: 7.019A pdb=" N LEU B 224 " --> pdb=" O ARG B 350 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 489 through 492 Processing sheet with id=AB3, first strand: chain 'C' and resid 57 through 59 removed outlier: 4.598A pdb=" N MET C 90 " --> pdb=" O SER C 79 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 129 through 135 removed outlier: 5.792A pdb=" N PHE C 130 " --> pdb=" O THR C 245 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N THR C 245 " --> pdb=" O PHE C 130 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N MET C 243 " --> pdb=" O PRO C 132 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 258 through 259 removed outlier: 3.608A pdb=" N GLY F 304 " --> pdb=" O PHE F 447 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 290 through 292 removed outlier: 7.522A pdb=" N TYR E 501 " --> pdb=" O PHE E 525 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N VAL E 557 " --> pdb=" O LEU E 549 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N LEU E 549 " --> pdb=" O VAL E 557 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N ARG E 559 " --> pdb=" O ASP E 547 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ASP E 547 " --> pdb=" O ARG E 559 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N MET E 561 " --> pdb=" O ILE E 545 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS E 324 " --> pdb=" O VAL E 542 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N GLU E 544 " --> pdb=" O ILE E 322 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ILE E 322 " --> pdb=" O GLU E 544 " (cutoff:3.500A) removed outlier: 8.867A pdb=" N GLY E 546 " --> pdb=" O PRO E 320 " (cutoff:3.500A) removed outlier: 11.092A pdb=" N MET E 548 " --> pdb=" O LYS E 318 " (cutoff:3.500A) removed outlier: 11.398A pdb=" N LYS E 318 " --> pdb=" O MET E 548 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 290 through 292 removed outlier: 5.295A pdb=" N THR E 498 " --> pdb=" O ARG E 489 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N ARG E 489 " --> pdb=" O THR E 498 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU E 500 " --> pdb=" O SER E 487 " (cutoff:3.500A) removed outlier: 7.209A pdb=" N SER E 487 " --> pdb=" O LEU E 500 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLY E 502 " --> pdb=" O MET E 485 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 377 through 378 removed outlier: 6.292A pdb=" N GLU E 377 " --> pdb=" O ARG F 365 " (cutoff:3.500A) removed outlier: 8.494A pdb=" N GLN F 367 " --> pdb=" O GLU E 377 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'E' and resid 628 through 631 removed outlier: 6.357A pdb=" N GLY E 631 " --> pdb=" O PRO E 620 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'F' and resid 54 through 57 Processing sheet with id=AC2, first strand: chain 'F' and resid 128 through 130 Processing sheet with id=AC3, first strand: chain 'F' and resid 179 through 182 Processing sheet with id=AC4, first strand: chain 'F' and resid 239 through 243 removed outlier: 4.757A pdb=" N ARG F 239 " --> pdb=" O LYS F 229 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N LEU F 224 " --> pdb=" O ARG F 350 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'F' and resid 489 through 492 Processing sheet with id=AC6, first strand: chain 'G' and resid 57 through 59 removed outlier: 4.444A pdb=" N MET G 90 " --> pdb=" O SER G 79 " (cutoff:3.500A) 968 hydrogen bonds defined for protein. 2682 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 19 hydrogen bonds 38 hydrogen bond angles 0 basepair planarities 7 basepair parallelities 24 stacking parallelities Total time for adding SS restraints: 6.97 Time building geometry restraints manager: 8.90 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 6600 1.34 - 1.46: 3659 1.46 - 1.58: 10667 1.58 - 1.70: 73 1.70 - 1.82: 257 Bond restraints: 21256 Sorted by residual: bond pdb=" N PRO E 625 " pdb=" CD PRO E 625 " ideal model delta sigma weight residual 1.473 1.594 -0.121 1.40e-02 5.10e+03 7.47e+01 bond pdb=" C SER E 624 " pdb=" O SER E 624 " ideal model delta sigma weight residual 1.236 1.290 -0.055 1.01e-02 9.80e+03 2.92e+01 bond pdb=" N ILE F 339 " pdb=" CA ILE F 339 " ideal model delta sigma weight residual 1.462 1.495 -0.033 1.14e-02 7.69e+03 8.23e+00 bond pdb=" CG PRO E 625 " pdb=" CD PRO E 625 " ideal model delta sigma weight residual 1.503 1.429 0.074 3.40e-02 8.65e+02 4.73e+00 bond pdb=" C SER E 624 " pdb=" N PRO E 625 " ideal model delta sigma weight residual 1.335 1.364 -0.029 1.36e-02 5.41e+03 4.56e+00 ... (remaining 21251 not shown) Histogram of bond angle deviations from ideal: 92.13 - 100.73: 32 100.73 - 109.33: 2077 109.33 - 117.93: 14105 117.93 - 126.53: 12217 126.53 - 135.12: 473 Bond angle restraints: 28904 Sorted by residual: angle pdb=" N PRO E 625 " pdb=" CD PRO E 625 " pdb=" CG PRO E 625 " ideal model delta sigma weight residual 103.20 92.13 11.07 1.50e+00 4.44e-01 5.44e+01 angle pdb=" CA PRO E 625 " pdb=" N PRO E 625 " pdb=" CD PRO E 625 " ideal model delta sigma weight residual 112.00 103.79 8.21 1.40e+00 5.10e-01 3.44e+01 angle pdb=" C PRO F 341 " pdb=" N ILE F 342 " pdb=" CA ILE F 342 " ideal model delta sigma weight residual 120.56 125.08 -4.52 1.26e+00 6.30e-01 1.29e+01 angle pdb=" CB MET F 171 " pdb=" CG MET F 171 " pdb=" SD MET F 171 " ideal model delta sigma weight residual 112.70 123.07 -10.37 3.00e+00 1.11e-01 1.20e+01 angle pdb=" C SER F 338 " pdb=" N ILE F 339 " pdb=" CA ILE F 339 " ideal model delta sigma weight residual 120.60 124.87 -4.27 1.29e+00 6.01e-01 1.09e+01 ... (remaining 28899 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.96: 10894 17.96 - 35.91: 1459 35.91 - 53.87: 446 53.87 - 71.82: 138 71.82 - 89.78: 41 Dihedral angle restraints: 12978 sinusoidal: 5749 harmonic: 7229 Sorted by residual: dihedral pdb=" CA ASP A 426 " pdb=" CB ASP A 426 " pdb=" CG ASP A 426 " pdb=" OD1 ASP A 426 " ideal model delta sinusoidal sigma weight residual -30.00 -88.02 58.02 1 2.00e+01 2.50e-03 1.13e+01 dihedral pdb=" CB GLU F 575 " pdb=" CG GLU F 575 " pdb=" CD GLU F 575 " pdb=" OE1 GLU F 575 " ideal model delta sinusoidal sigma weight residual 0.00 -89.58 89.58 1 3.00e+01 1.11e-03 1.06e+01 dihedral pdb=" CG ARG B 468 " pdb=" CD ARG B 468 " pdb=" NE ARG B 468 " pdb=" CZ ARG B 468 " ideal model delta sinusoidal sigma weight residual -90.00 -134.12 44.12 2 1.50e+01 4.44e-03 1.03e+01 ... (remaining 12975 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 2244 0.033 - 0.066: 708 0.066 - 0.098: 141 0.098 - 0.131: 76 0.131 - 0.164: 6 Chirality restraints: 3175 Sorted by residual: chirality pdb=" CA ILE F 339 " pdb=" N ILE F 339 " pdb=" C ILE F 339 " pdb=" CB ILE F 339 " both_signs ideal model delta sigma weight residual False 2.43 2.60 -0.16 2.00e-01 2.50e+01 6.71e-01 chirality pdb=" CA PRO E 625 " pdb=" N PRO E 625 " pdb=" C PRO E 625 " pdb=" CB PRO E 625 " both_signs ideal model delta sigma weight residual False 2.72 2.58 0.14 2.00e-01 2.50e+01 5.10e-01 chirality pdb=" CB THR F 42 " pdb=" CA THR F 42 " pdb=" OG1 THR F 42 " pdb=" CG2 THR F 42 " both_signs ideal model delta sigma weight residual False 2.55 2.41 0.14 2.00e-01 2.50e+01 4.98e-01 ... (remaining 3172 not shown) Planarity restraints: 3584 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER E 624 " -0.055 5.00e-02 4.00e+02 7.79e-02 9.71e+00 pdb=" N PRO E 625 " 0.134 5.00e-02 4.00e+02 pdb=" CA PRO E 625 " -0.036 5.00e-02 4.00e+02 pdb=" CD PRO E 625 " -0.043 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASN B 4 " 0.032 5.00e-02 4.00e+02 4.85e-02 3.77e+00 pdb=" N PRO B 5 " -0.084 5.00e-02 4.00e+02 pdb=" CA PRO B 5 " 0.025 5.00e-02 4.00e+02 pdb=" CD PRO B 5 " 0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C1' A V 4 " -0.022 2.00e-02 2.50e+03 9.96e-03 2.73e+00 pdb=" N9 A V 4 " 0.023 2.00e-02 2.50e+03 pdb=" C8 A V 4 " 0.002 2.00e-02 2.50e+03 pdb=" N7 A V 4 " -0.001 2.00e-02 2.50e+03 pdb=" C5 A V 4 " -0.001 2.00e-02 2.50e+03 pdb=" C6 A V 4 " -0.003 2.00e-02 2.50e+03 pdb=" N6 A V 4 " -0.005 2.00e-02 2.50e+03 pdb=" N1 A V 4 " -0.001 2.00e-02 2.50e+03 pdb=" C2 A V 4 " 0.001 2.00e-02 2.50e+03 pdb=" N3 A V 4 " 0.004 2.00e-02 2.50e+03 pdb=" C4 A V 4 " 0.003 2.00e-02 2.50e+03 ... (remaining 3581 not shown) Histogram of nonbonded interaction distances: 2.00 - 2.58: 183 2.58 - 3.16: 16670 3.16 - 3.74: 30858 3.74 - 4.32: 42074 4.32 - 4.90: 73294 Nonbonded interactions: 163079 Sorted by model distance: nonbonded pdb=" OE1 GLU A 610 " pdb=" ND2 ASN A 614 " model vdw 2.001 2.520 nonbonded pdb=" N GLU A 397 " pdb=" OE1 GLU A 397 " model vdw 2.022 2.520 nonbonded pdb=" O2' A V 7 " pdb=" OP2 A V 8 " model vdw 2.024 2.440 nonbonded pdb=" OD2 ASP A 431 " pdb=" OG SER A 440 " model vdw 2.024 2.440 nonbonded pdb=" O2' A U 7 " pdb=" OP2 A U 8 " model vdw 2.070 2.440 ... (remaining 163074 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 202 through 463 or resid 465 through 716)) selection = (chain 'E' and (resid 202 through 463 or resid 465 through 716)) } ncs_group { reference = (chain 'B' and (resid 1 through 556 or resid 558 through 670)) selection = (chain 'F' and (resid 1 through 556 or resid 558 through 670)) } ncs_group { reference = chain 'R' selection = chain 'S' } ncs_group { reference = chain 'U' selection = chain 'V' } 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=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.010 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.430 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.820 Check model and map are aligned: 0.150 Set scattering table: 0.180 Process input model: 65.760 Find NCS groups from input model: 0.940 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 73.280 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7789 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.121 21256 Z= 0.207 Angle : 0.559 11.067 28904 Z= 0.294 Chirality : 0.036 0.164 3175 Planarity : 0.004 0.078 3584 Dihedral : 18.791 89.777 8304 Min Nonbonded Distance : 2.001 Molprobity Statistics. All-atom Clashscore : 6.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 2.37 % Allowed : 29.27 % Favored : 68.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.11 (0.17), residues: 2466 helix: 1.42 (0.16), residues: 1118 sheet: 0.60 (0.34), residues: 240 loop : -1.52 (0.17), residues: 1108 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 699 HIS 0.002 0.001 HIS B 99 PHE 0.011 0.001 PHE A 520 TYR 0.018 0.001 TYR F 253 ARG 0.004 0.000 ARG C 46 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 291 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 239 time to evaluate : 2.369 Fit side-chains revert: symmetry clash REVERT: A 278 GLN cc_start: 0.9115 (OUTLIER) cc_final: 0.8063 (tp-100) REVERT: C 111 TYR cc_start: 0.6517 (OUTLIER) cc_final: 0.5629 (m-80) REVERT: E 497 LYS cc_start: 0.7412 (mtpt) cc_final: 0.7087 (mtmt) outliers start: 52 outliers final: 49 residues processed: 287 average time/residue: 0.3333 time to fit residues: 148.1936 Evaluate side-chains 284 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 233 time to evaluate : 2.226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 207 ILE Chi-restraints excluded: chain A residue 222 ASN Chi-restraints excluded: chain A residue 278 GLN Chi-restraints excluded: chain A residue 363 THR Chi-restraints excluded: chain A residue 391 LYS Chi-restraints excluded: chain A residue 421 SER Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 456 THR Chi-restraints excluded: chain A residue 491 THR Chi-restraints excluded: chain A residue 509 SER Chi-restraints excluded: chain A residue 548 MET Chi-restraints excluded: chain A residue 552 THR Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 571 SER Chi-restraints excluded: chain A residue 629 GLU Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 178 GLU Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain B residue 303 THR Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 511 SER Chi-restraints excluded: chain B residue 520 SER Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 107 SER Chi-restraints excluded: chain C residue 111 TYR Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 341 VAL Chi-restraints excluded: chain E residue 392 GLN Chi-restraints excluded: chain E residue 397 GLU Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 513 ASN Chi-restraints excluded: chain E residue 517 VAL Chi-restraints excluded: chain E residue 586 LEU Chi-restraints excluded: chain E residue 600 SER Chi-restraints excluded: chain E residue 607 LEU Chi-restraints excluded: chain E residue 644 SER Chi-restraints excluded: chain F residue 40 MET Chi-restraints excluded: chain F residue 173 SER Chi-restraints excluded: chain F residue 228 THR Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 312 ASN Chi-restraints excluded: chain F residue 385 THR Chi-restraints excluded: chain F residue 473 VAL Chi-restraints excluded: chain F residue 514 VAL Chi-restraints excluded: chain F residue 520 SER Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 110 HIS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 247 random chunks: chunk 208 optimal weight: 7.9990 chunk 187 optimal weight: 3.9990 chunk 103 optimal weight: 1.9990 chunk 63 optimal weight: 5.9990 chunk 126 optimal weight: 20.0000 chunk 100 optimal weight: 7.9990 chunk 193 optimal weight: 10.0000 chunk 74 optimal weight: 3.9990 chunk 117 optimal weight: 10.0000 chunk 144 optimal weight: 8.9990 chunk 224 optimal weight: 6.9990 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 591 GLN B 105 ASN C 138 GLN C 233 HIS ** C 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 408 GLN F 115 GLN ** F 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7917 moved from start: 0.1469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.083 21256 Z= 0.633 Angle : 0.778 12.900 28904 Z= 0.399 Chirality : 0.050 0.196 3175 Planarity : 0.006 0.069 3584 Dihedral : 11.508 73.107 3347 Min Nonbonded Distance : 1.909 Molprobity Statistics. All-atom Clashscore : 7.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.92 % Favored : 95.08 % Rotamer: Outliers : 6.05 % Allowed : 25.03 % Favored : 68.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.40 (0.17), residues: 2466 helix: 0.94 (0.16), residues: 1121 sheet: 0.24 (0.32), residues: 248 loop : -1.72 (0.17), residues: 1097 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A 317 HIS 0.009 0.001 HIS B 605 PHE 0.032 0.002 PHE A 520 TYR 0.022 0.003 TYR A 540 ARG 0.010 0.001 ARG B 572 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 387 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 254 time to evaluate : 2.405 Fit side-chains revert: symmetry clash REVERT: A 278 GLN cc_start: 0.9202 (OUTLIER) cc_final: 0.8107 (tp-100) REVERT: B 236 LEU cc_start: 0.8270 (OUTLIER) cc_final: 0.8021 (tt) REVERT: B 398 ASP cc_start: 0.8261 (t0) cc_final: 0.7721 (t0) REVERT: B 407 MET cc_start: 0.8893 (mmt) cc_final: 0.8590 (mmt) REVERT: C 243 MET cc_start: 0.6266 (OUTLIER) cc_final: 0.5121 (mpt) REVERT: E 413 LYS cc_start: 0.8048 (tptt) cc_final: 0.7581 (tppt) REVERT: F 111 MET cc_start: 0.7774 (mtm) cc_final: 0.7022 (tpp) REVERT: F 116 GLN cc_start: 0.7258 (OUTLIER) cc_final: 0.6746 (mp10) REVERT: F 123 THR cc_start: 0.8154 (m) cc_final: 0.7807 (t) REVERT: F 397 ILE cc_start: 0.7121 (OUTLIER) cc_final: 0.6907 (tt) outliers start: 133 outliers final: 84 residues processed: 341 average time/residue: 0.3275 time to fit residues: 172.9729 Evaluate side-chains 328 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 239 time to evaluate : 2.193 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 207 ILE Chi-restraints excluded: chain A residue 222 ASN Chi-restraints excluded: chain A residue 249 MET Chi-restraints excluded: chain A residue 278 GLN Chi-restraints excluded: chain A residue 350 ASN Chi-restraints excluded: chain A residue 358 LYS Chi-restraints excluded: chain A residue 363 THR Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 456 THR Chi-restraints excluded: chain A residue 479 ASP Chi-restraints excluded: chain A residue 491 THR Chi-restraints excluded: chain A residue 548 MET Chi-restraints excluded: chain A residue 549 LEU Chi-restraints excluded: chain A residue 552 THR Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 629 GLU Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 32 HIS Chi-restraints excluded: chain B residue 92 MET Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 168 LYS Chi-restraints excluded: chain B residue 172 ASP Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 174 MET Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain B residue 236 LEU Chi-restraints excluded: chain B residue 239 ARG Chi-restraints excluded: chain B residue 252 VAL Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 303 THR Chi-restraints excluded: chain B residue 384 SER Chi-restraints excluded: chain B residue 389 ILE Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 408 MET Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 443 SER Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 484 ILE Chi-restraints excluded: chain B residue 528 THR Chi-restraints excluded: chain B residue 543 THR Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 566 THR Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 663 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 122 VAL Chi-restraints excluded: chain C residue 243 MET Chi-restraints excluded: chain C residue 245 THR Chi-restraints excluded: chain E residue 247 SER Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 300 GLU Chi-restraints excluded: chain E residue 341 VAL Chi-restraints excluded: chain E residue 363 THR Chi-restraints excluded: chain E residue 374 MET Chi-restraints excluded: chain E residue 397 GLU Chi-restraints excluded: chain E residue 402 SER Chi-restraints excluded: chain E residue 409 SER Chi-restraints excluded: chain E residue 421 SER Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 473 SER Chi-restraints excluded: chain E residue 513 ASN Chi-restraints excluded: chain E residue 517 VAL Chi-restraints excluded: chain E residue 548 MET Chi-restraints excluded: chain E residue 571 SER Chi-restraints excluded: chain E residue 579 MET Chi-restraints excluded: chain E residue 586 LEU Chi-restraints excluded: chain E residue 607 LEU Chi-restraints excluded: chain E residue 644 SER Chi-restraints excluded: chain F residue 20 THR Chi-restraints excluded: chain F residue 25 THR Chi-restraints excluded: chain F residue 116 GLN Chi-restraints excluded: chain F residue 228 THR Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain F residue 303 THR Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 312 ASN Chi-restraints excluded: chain F residue 385 THR Chi-restraints excluded: chain F residue 397 ILE Chi-restraints excluded: chain F residue 434 THR Chi-restraints excluded: chain F residue 473 VAL Chi-restraints excluded: chain F residue 491 GLU Chi-restraints excluded: chain F residue 514 VAL Chi-restraints excluded: chain F residue 523 MET Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 64 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 247 random chunks: chunk 124 optimal weight: 2.9990 chunk 69 optimal weight: 2.9990 chunk 186 optimal weight: 20.0000 chunk 152 optimal weight: 2.9990 chunk 61 optimal weight: 1.9990 chunk 224 optimal weight: 2.9990 chunk 242 optimal weight: 7.9990 chunk 200 optimal weight: 0.2980 chunk 222 optimal weight: 9.9990 chunk 76 optimal weight: 0.7980 chunk 180 optimal weight: 8.9990 overall best weight: 1.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7858 moved from start: 0.1505 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 21256 Z= 0.283 Angle : 0.574 13.093 28904 Z= 0.292 Chirality : 0.040 0.165 3175 Planarity : 0.004 0.060 3584 Dihedral : 10.916 73.082 3317 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 4.46 % Allowed : 26.22 % Favored : 69.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.09 (0.17), residues: 2466 helix: 1.35 (0.16), residues: 1123 sheet: 0.33 (0.32), residues: 244 loop : -1.71 (0.17), residues: 1099 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 317 HIS 0.004 0.001 HIS B 605 PHE 0.018 0.001 PHE B 490 TYR 0.015 0.001 TYR A 540 ARG 0.004 0.000 ARG C 46 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 358 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 260 time to evaluate : 2.266 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 278 GLN cc_start: 0.9200 (OUTLIER) cc_final: 0.8157 (tp-100) REVERT: B 75 GLU cc_start: 0.7643 (tm-30) cc_final: 0.7265 (tm-30) REVERT: B 239 ARG cc_start: 0.8367 (OUTLIER) cc_final: 0.7036 (ttm110) REVERT: B 241 ILE cc_start: 0.8148 (OUTLIER) cc_final: 0.7919 (pp) REVERT: B 267 GLU cc_start: 0.7973 (tm-30) cc_final: 0.7574 (tm-30) REVERT: B 383 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7832 (ttpp) REVERT: C 82 ASN cc_start: 0.6946 (OUTLIER) cc_final: 0.6739 (p0) REVERT: C 90 MET cc_start: 0.7428 (mmm) cc_final: 0.7215 (mmp) REVERT: E 413 LYS cc_start: 0.7929 (tptt) cc_final: 0.7451 (tppt) REVERT: F 111 MET cc_start: 0.7761 (mtm) cc_final: 0.7079 (tpp) REVERT: F 116 GLN cc_start: 0.7289 (OUTLIER) cc_final: 0.6780 (mp10) REVERT: F 123 THR cc_start: 0.8162 (m) cc_final: 0.7902 (t) outliers start: 98 outliers final: 68 residues processed: 335 average time/residue: 0.3172 time to fit residues: 164.1121 Evaluate side-chains 317 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 243 time to evaluate : 2.282 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 207 ILE Chi-restraints excluded: chain A residue 222 ASN Chi-restraints excluded: chain A residue 248 GLN Chi-restraints excluded: chain A residue 249 MET Chi-restraints excluded: chain A residue 278 GLN Chi-restraints excluded: chain A residue 350 ASN Chi-restraints excluded: chain A residue 354 ILE Chi-restraints excluded: chain A residue 363 THR Chi-restraints excluded: chain A residue 364 SER Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 456 THR Chi-restraints excluded: chain A residue 473 SER Chi-restraints excluded: chain A residue 506 LYS Chi-restraints excluded: chain A residue 513 ASN Chi-restraints excluded: chain A residue 549 LEU Chi-restraints excluded: chain A residue 552 THR Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 629 GLU Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 32 HIS Chi-restraints excluded: chain B residue 92 MET Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 174 MET Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 239 ARG Chi-restraints excluded: chain B residue 241 ILE Chi-restraints excluded: chain B residue 303 THR Chi-restraints excluded: chain B residue 326 THR Chi-restraints excluded: chain B residue 383 LYS Chi-restraints excluded: chain B residue 384 SER Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 430 LYS Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 484 ILE Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 566 THR Chi-restraints excluded: chain B residue 592 SER Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 82 ASN Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 245 THR Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 300 GLU Chi-restraints excluded: chain E residue 341 VAL Chi-restraints excluded: chain E residue 363 THR Chi-restraints excluded: chain E residue 374 MET Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 473 SER Chi-restraints excluded: chain E residue 491 THR Chi-restraints excluded: chain E residue 513 ASN Chi-restraints excluded: chain E residue 517 VAL Chi-restraints excluded: chain E residue 518 VAL Chi-restraints excluded: chain E residue 548 MET Chi-restraints excluded: chain E residue 579 MET Chi-restraints excluded: chain E residue 607 LEU Chi-restraints excluded: chain E residue 644 SER Chi-restraints excluded: chain F residue 20 THR Chi-restraints excluded: chain F residue 40 MET Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 116 GLN Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 434 THR Chi-restraints excluded: chain F residue 473 VAL Chi-restraints excluded: chain F residue 509 LEU Chi-restraints excluded: chain F residue 514 VAL Chi-restraints excluded: chain F residue 624 LEU Chi-restraints excluded: chain G residue 64 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 247 random chunks: chunk 222 optimal weight: 9.9990 chunk 168 optimal weight: 0.9980 chunk 116 optimal weight: 0.8980 chunk 24 optimal weight: 2.9990 chunk 107 optimal weight: 0.8980 chunk 150 optimal weight: 3.9990 chunk 225 optimal weight: 3.9990 chunk 238 optimal weight: 3.9990 chunk 117 optimal weight: 0.0870 chunk 213 optimal weight: 4.9990 chunk 64 optimal weight: 4.9990 overall best weight: 1.1760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7830 moved from start: 0.1657 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 21256 Z= 0.208 Angle : 0.531 13.139 28904 Z= 0.269 Chirality : 0.039 0.164 3175 Planarity : 0.004 0.058 3584 Dihedral : 10.621 73.044 3303 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 6.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 4.42 % Allowed : 26.54 % Favored : 69.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.14 (0.17), residues: 2466 helix: 1.59 (0.16), residues: 1121 sheet: 0.42 (0.32), residues: 242 loop : -1.64 (0.17), residues: 1103 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 317 HIS 0.003 0.001 HIS B 605 PHE 0.015 0.001 PHE B 490 TYR 0.012 0.001 TYR A 540 ARG 0.003 0.000 ARG C 46 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 358 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 97 poor density : 261 time to evaluate : 2.135 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 497 LYS cc_start: 0.8207 (mttp) cc_final: 0.7797 (mmtm) REVERT: B 75 GLU cc_start: 0.7702 (tm-30) cc_final: 0.7315 (tm-30) REVERT: B 236 LEU cc_start: 0.8225 (OUTLIER) cc_final: 0.7999 (tt) REVERT: B 239 ARG cc_start: 0.8332 (OUTLIER) cc_final: 0.6906 (ttm110) REVERT: B 241 ILE cc_start: 0.8138 (OUTLIER) cc_final: 0.7919 (pp) REVERT: B 267 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7534 (tm-30) REVERT: B 284 ASN cc_start: 0.7893 (t0) cc_final: 0.7095 (m-40) REVERT: B 348 MET cc_start: 0.8401 (mmt) cc_final: 0.8061 (mmt) REVERT: B 383 LYS cc_start: 0.8329 (OUTLIER) cc_final: 0.7729 (ttpp) REVERT: C 90 MET cc_start: 0.7387 (mmm) cc_final: 0.7184 (mmp) REVERT: E 413 LYS cc_start: 0.7962 (tptt) cc_final: 0.7548 (tppt) REVERT: E 497 LYS cc_start: 0.7822 (mtpt) cc_final: 0.7479 (mtmt) REVERT: F 111 MET cc_start: 0.7662 (mtm) cc_final: 0.7080 (tpp) REVERT: F 123 THR cc_start: 0.7924 (m) cc_final: 0.7550 (p) REVERT: G 61 LYS cc_start: 0.8439 (mptt) cc_final: 0.8066 (mtmm) outliers start: 97 outliers final: 64 residues processed: 333 average time/residue: 0.3207 time to fit residues: 164.8882 Evaluate side-chains 318 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 250 time to evaluate : 2.412 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 222 ASN Chi-restraints excluded: chain A residue 249 MET Chi-restraints excluded: chain A residue 350 ASN Chi-restraints excluded: chain A residue 354 ILE Chi-restraints excluded: chain A residue 358 LYS Chi-restraints excluded: chain A residue 363 THR Chi-restraints excluded: chain A residue 364 SER Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 456 THR Chi-restraints excluded: chain A residue 473 SER Chi-restraints excluded: chain A residue 506 LYS Chi-restraints excluded: chain A residue 513 ASN Chi-restraints excluded: chain A residue 552 THR Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 629 GLU Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 32 HIS Chi-restraints excluded: chain B residue 92 MET Chi-restraints excluded: chain B residue 174 MET Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain B residue 236 LEU Chi-restraints excluded: chain B residue 239 ARG Chi-restraints excluded: chain B residue 241 ILE Chi-restraints excluded: chain B residue 303 THR Chi-restraints excluded: chain B residue 361 SER Chi-restraints excluded: chain B residue 383 LYS Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 395 LEU Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 484 ILE Chi-restraints excluded: chain B residue 543 THR Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 566 THR Chi-restraints excluded: chain B residue 592 SER Chi-restraints excluded: chain B residue 662 THR Chi-restraints excluded: chain B residue 663 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 67 ILE Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 245 THR Chi-restraints excluded: chain E residue 247 SER Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 300 GLU Chi-restraints excluded: chain E residue 363 THR Chi-restraints excluded: chain E residue 374 MET Chi-restraints excluded: chain E residue 421 SER Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 473 SER Chi-restraints excluded: chain E residue 491 THR Chi-restraints excluded: chain E residue 513 ASN Chi-restraints excluded: chain E residue 518 VAL Chi-restraints excluded: chain E residue 548 MET Chi-restraints excluded: chain E residue 607 LEU Chi-restraints excluded: chain E residue 614 ASN Chi-restraints excluded: chain F residue 20 THR Chi-restraints excluded: chain F residue 40 MET Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 116 GLN Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 434 THR Chi-restraints excluded: chain F residue 509 LEU Chi-restraints excluded: chain F residue 514 VAL Chi-restraints excluded: chain G residue 64 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 247 random chunks: chunk 198 optimal weight: 0.6980 chunk 135 optimal weight: 4.9990 chunk 3 optimal weight: 6.9990 chunk 177 optimal weight: 8.9990 chunk 98 optimal weight: 0.5980 chunk 203 optimal weight: 0.1980 chunk 165 optimal weight: 10.0000 chunk 0 optimal weight: 8.9990 chunk 121 optimal weight: 1.9990 chunk 214 optimal weight: 0.7980 chunk 60 optimal weight: 3.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 222 ASN ** E 350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 47 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7808 moved from start: 0.1776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 21256 Z= 0.172 Angle : 0.508 13.963 28904 Z= 0.255 Chirality : 0.038 0.231 3175 Planarity : 0.004 0.055 3584 Dihedral : 10.404 73.031 3293 Min Nonbonded Distance : 1.975 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 3.78 % Allowed : 26.81 % Favored : 69.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.17), residues: 2466 helix: 1.75 (0.16), residues: 1127 sheet: 0.54 (0.32), residues: 242 loop : -1.61 (0.17), residues: 1097 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 699 HIS 0.002 0.000 HIS B 605 PHE 0.014 0.001 PHE F 490 TYR 0.011 0.001 TYR C 115 ARG 0.003 0.000 ARG C 46 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 346 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 263 time to evaluate : 2.274 Fit side-chains revert: symmetry clash REVERT: A 248 GLN cc_start: 0.7314 (mt0) cc_final: 0.7025 (mp10) REVERT: A 278 GLN cc_start: 0.9134 (OUTLIER) cc_final: 0.8018 (tp-100) REVERT: A 488 LYS cc_start: 0.8862 (OUTLIER) cc_final: 0.8488 (mmmt) REVERT: A 497 LYS cc_start: 0.8226 (mttp) cc_final: 0.7827 (mmtm) REVERT: B 75 GLU cc_start: 0.7761 (tm-30) cc_final: 0.7365 (tm-30) REVERT: B 239 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.6912 (ttm110) REVERT: B 284 ASN cc_start: 0.7792 (t0) cc_final: 0.7088 (m-40) REVERT: B 348 MET cc_start: 0.8388 (mmt) cc_final: 0.8021 (mmt) REVERT: B 383 LYS cc_start: 0.8282 (OUTLIER) cc_final: 0.8057 (ttpp) REVERT: C 55 TYR cc_start: 0.7924 (m-80) cc_final: 0.7565 (m-80) REVERT: E 293 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7414 (mt-10) REVERT: E 394 ASP cc_start: 0.7271 (t70) cc_final: 0.7014 (t0) REVERT: E 413 LYS cc_start: 0.7887 (tptt) cc_final: 0.7464 (tppt) REVERT: E 497 LYS cc_start: 0.7847 (mtpt) cc_final: 0.7025 (mtpp) REVERT: F 111 MET cc_start: 0.7674 (mtm) cc_final: 0.7148 (tpp) REVERT: F 123 THR cc_start: 0.7952 (m) cc_final: 0.7590 (p) REVERT: F 407 MET cc_start: 0.6760 (OUTLIER) cc_final: 0.6541 (mmm) REVERT: G 47 MET cc_start: 0.5764 (ttm) cc_final: 0.5533 (ttm) REVERT: G 61 LYS cc_start: 0.8496 (mptt) cc_final: 0.8136 (mtmm) outliers start: 83 outliers final: 60 residues processed: 322 average time/residue: 0.3331 time to fit residues: 163.6806 Evaluate side-chains 324 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 258 time to evaluate : 2.312 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 222 ASN Chi-restraints excluded: chain A residue 249 MET Chi-restraints excluded: chain A residue 278 GLN Chi-restraints excluded: chain A residue 350 ASN Chi-restraints excluded: chain A residue 354 ILE Chi-restraints excluded: chain A residue 358 LYS Chi-restraints excluded: chain A residue 363 THR Chi-restraints excluded: chain A residue 364 SER Chi-restraints excluded: chain A residue 380 ASP Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 456 THR Chi-restraints excluded: chain A residue 473 SER Chi-restraints excluded: chain A residue 488 LYS Chi-restraints excluded: chain A residue 506 LYS Chi-restraints excluded: chain A residue 552 THR Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 593 GLU Chi-restraints excluded: chain A residue 629 GLU Chi-restraints excluded: chain B residue 32 HIS Chi-restraints excluded: chain B residue 92 MET Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 174 MET Chi-restraints excluded: chain B residue 239 ARG Chi-restraints excluded: chain B residue 303 THR Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 383 LYS Chi-restraints excluded: chain B residue 384 SER Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 395 LEU Chi-restraints excluded: chain B residue 430 LYS Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 484 ILE Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 592 SER Chi-restraints excluded: chain B residue 662 THR Chi-restraints excluded: chain B residue 663 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 67 ILE Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 245 THR Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 300 GLU Chi-restraints excluded: chain E residue 363 THR Chi-restraints excluded: chain E residue 374 MET Chi-restraints excluded: chain E residue 382 GLU Chi-restraints excluded: chain E residue 421 SER Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 473 SER Chi-restraints excluded: chain E residue 491 THR Chi-restraints excluded: chain E residue 518 VAL Chi-restraints excluded: chain E residue 607 LEU Chi-restraints excluded: chain F residue 20 THR Chi-restraints excluded: chain F residue 40 MET Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 116 GLN Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 407 MET Chi-restraints excluded: chain F residue 434 THR Chi-restraints excluded: chain F residue 514 VAL Chi-restraints excluded: chain G residue 64 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 247 random chunks: chunk 80 optimal weight: 0.5980 chunk 215 optimal weight: 0.3980 chunk 47 optimal weight: 0.0370 chunk 140 optimal weight: 0.9990 chunk 58 optimal weight: 5.9990 chunk 238 optimal weight: 3.9990 chunk 198 optimal weight: 9.9990 chunk 110 optimal weight: 5.9990 chunk 19 optimal weight: 0.0470 chunk 79 optimal weight: 0.9990 chunk 125 optimal weight: 40.0000 overall best weight: 0.4158 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 346 GLN A 591 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7765 moved from start: 0.1946 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 21256 Z= 0.139 Angle : 0.486 13.783 28904 Z= 0.243 Chirality : 0.037 0.200 3175 Planarity : 0.004 0.052 3584 Dihedral : 10.233 73.010 3288 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 3.50 % Allowed : 26.81 % Favored : 69.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.49 (0.17), residues: 2466 helix: 1.90 (0.16), residues: 1127 sheet: 0.73 (0.32), residues: 242 loop : -1.55 (0.17), residues: 1097 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 699 HIS 0.002 0.000 HIS E 326 PHE 0.017 0.001 PHE F 251 TYR 0.009 0.001 TYR E 687 ARG 0.003 0.000 ARG F 126 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 357 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 280 time to evaluate : 2.299 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 278 GLN cc_start: 0.9148 (OUTLIER) cc_final: 0.7873 (tp-100) REVERT: A 349 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7199 (mm-30) REVERT: A 497 LYS cc_start: 0.8249 (mttp) cc_final: 0.7881 (mmtm) REVERT: A 661 GLU cc_start: 0.8486 (mm-30) cc_final: 0.8238 (mm-30) REVERT: B 75 GLU cc_start: 0.7797 (tm-30) cc_final: 0.7411 (tm-30) REVERT: B 239 ARG cc_start: 0.8282 (OUTLIER) cc_final: 0.6906 (ttm110) REVERT: B 284 ASN cc_start: 0.7526 (t0) cc_final: 0.7109 (m-40) REVERT: B 348 MET cc_start: 0.8304 (mmt) cc_final: 0.7937 (mmt) REVERT: C 55 TYR cc_start: 0.7869 (m-80) cc_final: 0.7567 (m-80) REVERT: C 90 MET cc_start: 0.7311 (mmm) cc_final: 0.7087 (mmp) REVERT: E 293 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7519 (mt-10) REVERT: E 394 ASP cc_start: 0.7229 (t70) cc_final: 0.7002 (t0) REVERT: E 413 LYS cc_start: 0.7931 (tptt) cc_final: 0.7511 (tppt) REVERT: E 497 LYS cc_start: 0.7796 (mtpt) cc_final: 0.6983 (mtpp) REVERT: E 508 ARG cc_start: 0.8154 (OUTLIER) cc_final: 0.7712 (mtp85) REVERT: E 597 GLU cc_start: 0.6630 (OUTLIER) cc_final: 0.6428 (mm-30) REVERT: F 111 MET cc_start: 0.7583 (mtm) cc_final: 0.7122 (tpp) REVERT: F 123 THR cc_start: 0.7913 (m) cc_final: 0.7556 (p) REVERT: F 256 GLU cc_start: 0.8068 (mm-30) cc_final: 0.7814 (mm-30) REVERT: F 344 PHE cc_start: 0.7737 (m-80) cc_final: 0.7302 (m-80) REVERT: F 407 MET cc_start: 0.6673 (mmm) cc_final: 0.6415 (mmm) REVERT: G 61 LYS cc_start: 0.8553 (mptt) cc_final: 0.8182 (mtmm) REVERT: G 69 GLU cc_start: 0.8182 (tt0) cc_final: 0.7900 (tt0) REVERT: G 90 MET cc_start: 0.7072 (mmp) cc_final: 0.6652 (mmp) outliers start: 77 outliers final: 53 residues processed: 331 average time/residue: 0.3306 time to fit residues: 166.7923 Evaluate side-chains 323 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 264 time to evaluate : 2.112 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 222 ASN Chi-restraints excluded: chain A residue 249 MET Chi-restraints excluded: chain A residue 278 GLN Chi-restraints excluded: chain A residue 349 GLU Chi-restraints excluded: chain A residue 350 ASN Chi-restraints excluded: chain A residue 354 ILE Chi-restraints excluded: chain A residue 358 LYS Chi-restraints excluded: chain A residue 363 THR Chi-restraints excluded: chain A residue 380 ASP Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 473 SER Chi-restraints excluded: chain A residue 506 LYS Chi-restraints excluded: chain A residue 593 GLU Chi-restraints excluded: chain A residue 629 GLU Chi-restraints excluded: chain B residue 92 MET Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 239 ARG Chi-restraints excluded: chain B residue 303 THR Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 361 SER Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 395 LEU Chi-restraints excluded: chain B residue 430 LYS Chi-restraints excluded: chain B residue 443 SER Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 662 THR Chi-restraints excluded: chain B residue 663 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 67 ILE Chi-restraints excluded: chain C residue 73 GLN Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 245 THR Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 300 GLU Chi-restraints excluded: chain E residue 363 THR Chi-restraints excluded: chain E residue 374 MET Chi-restraints excluded: chain E residue 382 GLU Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 491 THR Chi-restraints excluded: chain E residue 508 ARG Chi-restraints excluded: chain E residue 518 VAL Chi-restraints excluded: chain E residue 597 GLU Chi-restraints excluded: chain E residue 607 LEU Chi-restraints excluded: chain F residue 20 THR Chi-restraints excluded: chain F residue 40 MET Chi-restraints excluded: chain F residue 116 GLN Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 434 THR Chi-restraints excluded: chain F residue 514 VAL Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 64 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 247 random chunks: chunk 230 optimal weight: 2.9990 chunk 26 optimal weight: 0.9990 chunk 136 optimal weight: 0.8980 chunk 174 optimal weight: 0.2980 chunk 135 optimal weight: 4.9990 chunk 201 optimal weight: 10.0000 chunk 133 optimal weight: 2.9990 chunk 238 optimal weight: 10.0000 chunk 148 optimal weight: 6.9990 chunk 145 optimal weight: 0.7980 chunk 109 optimal weight: 0.8980 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7784 moved from start: 0.2004 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 21256 Z= 0.163 Angle : 0.496 16.062 28904 Z= 0.247 Chirality : 0.038 0.168 3175 Planarity : 0.004 0.052 3584 Dihedral : 10.230 72.997 3285 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 6.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.73 % Favored : 97.27 % Rotamer: Outliers : 3.19 % Allowed : 27.40 % Favored : 69.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.17), residues: 2466 helix: 1.89 (0.16), residues: 1129 sheet: 0.77 (0.33), residues: 242 loop : -1.53 (0.17), residues: 1095 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 317 HIS 0.002 0.000 HIS B 605 PHE 0.013 0.001 PHE F 251 TYR 0.009 0.001 TYR A 540 ARG 0.007 0.000 ARG F 249 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 336 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 266 time to evaluate : 3.101 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 278 GLN cc_start: 0.9148 (OUTLIER) cc_final: 0.7966 (tp-100) REVERT: A 349 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7196 (mm-30) REVERT: A 497 LYS cc_start: 0.8222 (mttp) cc_final: 0.7826 (mmtm) REVERT: A 661 GLU cc_start: 0.8552 (mm-30) cc_final: 0.8301 (mm-30) REVERT: B 239 ARG cc_start: 0.8307 (OUTLIER) cc_final: 0.6870 (ttm110) REVERT: B 284 ASN cc_start: 0.7547 (t0) cc_final: 0.7073 (m-40) REVERT: B 348 MET cc_start: 0.8377 (mmt) cc_final: 0.8041 (mmt) REVERT: C 55 TYR cc_start: 0.7888 (m-80) cc_final: 0.7592 (m-80) REVERT: E 293 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7662 (mt-10) REVERT: E 394 ASP cc_start: 0.7255 (t70) cc_final: 0.7017 (t0) REVERT: E 413 LYS cc_start: 0.7927 (tptt) cc_final: 0.7522 (tppt) REVERT: E 497 LYS cc_start: 0.7819 (mtpt) cc_final: 0.7074 (mtpp) REVERT: E 508 ARG cc_start: 0.8215 (OUTLIER) cc_final: 0.7771 (mtp85) REVERT: E 597 GLU cc_start: 0.6606 (OUTLIER) cc_final: 0.6388 (mm-30) REVERT: F 111 MET cc_start: 0.7589 (mtm) cc_final: 0.7109 (tpp) REVERT: F 123 THR cc_start: 0.7901 (m) cc_final: 0.7551 (p) REVERT: F 344 PHE cc_start: 0.7695 (m-80) cc_final: 0.6711 (m-80) REVERT: F 407 MET cc_start: 0.6730 (mmm) cc_final: 0.6450 (mmm) REVERT: G 47 MET cc_start: 0.5780 (ttm) cc_final: 0.5351 (ttm) REVERT: G 61 LYS cc_start: 0.8567 (mptt) cc_final: 0.8204 (mtmm) REVERT: G 69 GLU cc_start: 0.8213 (tt0) cc_final: 0.7946 (tt0) outliers start: 70 outliers final: 59 residues processed: 318 average time/residue: 0.3589 time to fit residues: 175.9543 Evaluate side-chains 323 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 258 time to evaluate : 2.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 222 ASN Chi-restraints excluded: chain A residue 249 MET Chi-restraints excluded: chain A residue 278 GLN Chi-restraints excluded: chain A residue 349 GLU Chi-restraints excluded: chain A residue 350 ASN Chi-restraints excluded: chain A residue 354 ILE Chi-restraints excluded: chain A residue 358 LYS Chi-restraints excluded: chain A residue 363 THR Chi-restraints excluded: chain A residue 380 ASP Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 473 SER Chi-restraints excluded: chain A residue 506 LYS Chi-restraints excluded: chain A residue 513 ASN Chi-restraints excluded: chain A residue 593 GLU Chi-restraints excluded: chain A residue 629 GLU Chi-restraints excluded: chain B residue 32 HIS Chi-restraints excluded: chain B residue 92 MET Chi-restraints excluded: chain B residue 172 ASP Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 239 ARG Chi-restraints excluded: chain B residue 303 THR Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 361 SER Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 395 LEU Chi-restraints excluded: chain B residue 430 LYS Chi-restraints excluded: chain B residue 443 SER Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 543 THR Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 662 THR Chi-restraints excluded: chain B residue 663 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 73 GLN Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 245 THR Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 300 GLU Chi-restraints excluded: chain E residue 363 THR Chi-restraints excluded: chain E residue 374 MET Chi-restraints excluded: chain E residue 382 GLU Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 491 THR Chi-restraints excluded: chain E residue 508 ARG Chi-restraints excluded: chain E residue 518 VAL Chi-restraints excluded: chain E residue 597 GLU Chi-restraints excluded: chain E residue 607 LEU Chi-restraints excluded: chain E residue 614 ASN Chi-restraints excluded: chain E residue 687 TYR Chi-restraints excluded: chain F residue 20 THR Chi-restraints excluded: chain F residue 25 THR Chi-restraints excluded: chain F residue 40 MET Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 116 GLN Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 307 THR Chi-restraints excluded: chain F residue 434 THR Chi-restraints excluded: chain F residue 514 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 247 random chunks: chunk 147 optimal weight: 2.9990 chunk 95 optimal weight: 3.9990 chunk 142 optimal weight: 0.0020 chunk 71 optimal weight: 0.9980 chunk 46 optimal weight: 0.9990 chunk 151 optimal weight: 3.9990 chunk 162 optimal weight: 0.5980 chunk 117 optimal weight: 0.3980 chunk 22 optimal weight: 5.9990 chunk 187 optimal weight: 5.9990 chunk 216 optimal weight: 4.9990 overall best weight: 0.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 556 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7772 moved from start: 0.2109 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 21256 Z= 0.151 Angle : 0.493 15.530 28904 Z= 0.244 Chirality : 0.037 0.167 3175 Planarity : 0.004 0.051 3584 Dihedral : 10.205 72.986 3285 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 6.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.81 % Favored : 97.19 % Rotamer: Outliers : 3.46 % Allowed : 27.08 % Favored : 69.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.17), residues: 2466 helix: 1.95 (0.16), residues: 1129 sheet: 0.81 (0.33), residues: 242 loop : -1.49 (0.17), residues: 1095 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 699 HIS 0.002 0.000 HIS C 110 PHE 0.014 0.001 PHE F 251 TYR 0.017 0.001 TYR F 497 ARG 0.006 0.000 ARG F 249 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 340 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 264 time to evaluate : 2.292 Fit side-chains revert: symmetry clash REVERT: A 278 GLN cc_start: 0.9143 (OUTLIER) cc_final: 0.7962 (tp-100) REVERT: A 349 GLU cc_start: 0.7691 (OUTLIER) cc_final: 0.7231 (mm-30) REVERT: A 497 LYS cc_start: 0.8220 (mttp) cc_final: 0.7800 (mmtm) REVERT: A 661 GLU cc_start: 0.8522 (mm-30) cc_final: 0.8291 (mm-30) REVERT: B 239 ARG cc_start: 0.8269 (OUTLIER) cc_final: 0.6878 (ttm110) REVERT: B 348 MET cc_start: 0.8345 (mmt) cc_final: 0.8020 (mmt) REVERT: C 55 TYR cc_start: 0.7884 (m-80) cc_final: 0.7565 (m-80) REVERT: E 293 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7623 (mt-10) REVERT: E 394 ASP cc_start: 0.7182 (t70) cc_final: 0.6956 (t0) REVERT: E 413 LYS cc_start: 0.7912 (tptt) cc_final: 0.7504 (tppt) REVERT: E 497 LYS cc_start: 0.7785 (mtpt) cc_final: 0.7070 (mtpp) REVERT: E 508 ARG cc_start: 0.8216 (OUTLIER) cc_final: 0.7764 (mtp85) REVERT: E 597 GLU cc_start: 0.6662 (OUTLIER) cc_final: 0.6431 (mm-30) REVERT: F 111 MET cc_start: 0.7707 (mtm) cc_final: 0.7218 (tpp) REVERT: F 116 GLN cc_start: 0.7069 (OUTLIER) cc_final: 0.6454 (mp10) REVERT: F 123 THR cc_start: 0.7867 (m) cc_final: 0.7548 (p) REVERT: F 344 PHE cc_start: 0.7693 (m-80) cc_final: 0.6767 (m-80) REVERT: F 407 MET cc_start: 0.6750 (mmm) cc_final: 0.6473 (mmm) REVERT: G 47 MET cc_start: 0.5693 (ttm) cc_final: 0.5302 (ttm) REVERT: G 61 LYS cc_start: 0.8590 (mptt) cc_final: 0.8208 (mtmm) REVERT: G 69 GLU cc_start: 0.8198 (tt0) cc_final: 0.7923 (tt0) REVERT: G 90 MET cc_start: 0.7017 (mmp) cc_final: 0.6623 (mmp) outliers start: 76 outliers final: 60 residues processed: 322 average time/residue: 0.3197 time to fit residues: 157.9975 Evaluate side-chains 328 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 261 time to evaluate : 2.434 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 222 ASN Chi-restraints excluded: chain A residue 249 MET Chi-restraints excluded: chain A residue 278 GLN Chi-restraints excluded: chain A residue 349 GLU Chi-restraints excluded: chain A residue 350 ASN Chi-restraints excluded: chain A residue 354 ILE Chi-restraints excluded: chain A residue 358 LYS Chi-restraints excluded: chain A residue 363 THR Chi-restraints excluded: chain A residue 380 ASP Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 473 SER Chi-restraints excluded: chain A residue 506 LYS Chi-restraints excluded: chain A residue 513 ASN Chi-restraints excluded: chain A residue 556 GLN Chi-restraints excluded: chain A residue 571 SER Chi-restraints excluded: chain A residue 593 GLU Chi-restraints excluded: chain A residue 629 GLU Chi-restraints excluded: chain B residue 32 HIS Chi-restraints excluded: chain B residue 92 MET Chi-restraints excluded: chain B residue 172 ASP Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 239 ARG Chi-restraints excluded: chain B residue 303 THR Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 361 SER Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 395 LEU Chi-restraints excluded: chain B residue 430 LYS Chi-restraints excluded: chain B residue 443 SER Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 543 THR Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 592 SER Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 662 THR Chi-restraints excluded: chain B residue 663 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 73 GLN Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 245 THR Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 300 GLU Chi-restraints excluded: chain E residue 363 THR Chi-restraints excluded: chain E residue 374 MET Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 491 THR Chi-restraints excluded: chain E residue 508 ARG Chi-restraints excluded: chain E residue 518 VAL Chi-restraints excluded: chain E residue 597 GLU Chi-restraints excluded: chain E residue 607 LEU Chi-restraints excluded: chain E residue 614 ASN Chi-restraints excluded: chain E residue 687 TYR Chi-restraints excluded: chain F residue 20 THR Chi-restraints excluded: chain F residue 25 THR Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 116 GLN Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 307 THR Chi-restraints excluded: chain F residue 434 THR Chi-restraints excluded: chain F residue 514 VAL Chi-restraints excluded: chain G residue 45 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 247 random chunks: chunk 228 optimal weight: 2.9990 chunk 208 optimal weight: 5.9990 chunk 221 optimal weight: 10.0000 chunk 133 optimal weight: 0.9980 chunk 96 optimal weight: 2.9990 chunk 174 optimal weight: 0.0670 chunk 68 optimal weight: 2.9990 chunk 200 optimal weight: 9.9990 chunk 209 optimal weight: 20.0000 chunk 145 optimal weight: 0.4980 chunk 234 optimal weight: 0.4980 overall best weight: 1.0120 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 556 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7799 moved from start: 0.2114 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 21256 Z= 0.187 Angle : 0.510 15.829 28904 Z= 0.253 Chirality : 0.038 0.168 3175 Planarity : 0.004 0.052 3584 Dihedral : 10.232 72.975 3285 Min Nonbonded Distance : 1.957 Molprobity Statistics. All-atom Clashscore : 6.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer: Outliers : 3.55 % Allowed : 27.04 % Favored : 69.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.54 (0.17), residues: 2466 helix: 1.91 (0.16), residues: 1127 sheet: 0.82 (0.33), residues: 242 loop : -1.50 (0.17), residues: 1097 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 317 HIS 0.002 0.001 HIS B 605 PHE 0.013 0.001 PHE F 251 TYR 0.011 0.001 TYR A 540 ARG 0.007 0.000 ARG F 249 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 339 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 261 time to evaluate : 2.307 Fit side-chains revert: symmetry clash REVERT: A 278 GLN cc_start: 0.9167 (OUTLIER) cc_final: 0.8036 (tp-100) REVERT: A 349 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7256 (mm-30) REVERT: A 430 GLU cc_start: 0.7469 (tm-30) cc_final: 0.6789 (tm-30) REVERT: A 488 LYS cc_start: 0.8879 (OUTLIER) cc_final: 0.8520 (mmmt) REVERT: A 661 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8360 (mm-30) REVERT: B 239 ARG cc_start: 0.8310 (OUTLIER) cc_final: 0.6909 (ttm110) REVERT: B 284 ASN cc_start: 0.7600 (t0) cc_final: 0.7095 (m-40) REVERT: B 348 MET cc_start: 0.8420 (mmt) cc_final: 0.8081 (mmt) REVERT: C 55 TYR cc_start: 0.7900 (m-80) cc_final: 0.7598 (m-80) REVERT: E 293 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7885 (mm-30) REVERT: E 394 ASP cc_start: 0.7185 (t70) cc_final: 0.6976 (t0) REVERT: E 413 LYS cc_start: 0.7921 (tptt) cc_final: 0.7512 (tppt) REVERT: E 497 LYS cc_start: 0.7823 (mtpt) cc_final: 0.7623 (mtpt) REVERT: E 508 ARG cc_start: 0.8241 (OUTLIER) cc_final: 0.7771 (mtp85) REVERT: E 597 GLU cc_start: 0.6699 (OUTLIER) cc_final: 0.6489 (mm-30) REVERT: F 111 MET cc_start: 0.7709 (mtm) cc_final: 0.7199 (tpp) REVERT: F 116 GLN cc_start: 0.7034 (OUTLIER) cc_final: 0.6410 (mp10) REVERT: F 123 THR cc_start: 0.7891 (m) cc_final: 0.7569 (p) REVERT: F 344 PHE cc_start: 0.7691 (m-80) cc_final: 0.7258 (m-80) REVERT: F 407 MET cc_start: 0.6768 (mmm) cc_final: 0.6527 (mmm) REVERT: G 47 MET cc_start: 0.5811 (ttm) cc_final: 0.5408 (ttm) REVERT: G 61 LYS cc_start: 0.8602 (mptt) cc_final: 0.8232 (mtmm) REVERT: G 69 GLU cc_start: 0.8250 (tt0) cc_final: 0.7968 (tt0) REVERT: G 90 MET cc_start: 0.7031 (mmp) cc_final: 0.6596 (mmp) outliers start: 78 outliers final: 64 residues processed: 321 average time/residue: 0.3374 time to fit residues: 166.1692 Evaluate side-chains 329 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 257 time to evaluate : 2.416 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 222 ASN Chi-restraints excluded: chain A residue 249 MET Chi-restraints excluded: chain A residue 278 GLN Chi-restraints excluded: chain A residue 349 GLU Chi-restraints excluded: chain A residue 350 ASN Chi-restraints excluded: chain A residue 353 LYS Chi-restraints excluded: chain A residue 354 ILE Chi-restraints excluded: chain A residue 358 LYS Chi-restraints excluded: chain A residue 363 THR Chi-restraints excluded: chain A residue 365 GLN Chi-restraints excluded: chain A residue 380 ASP Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 473 SER Chi-restraints excluded: chain A residue 488 LYS Chi-restraints excluded: chain A residue 506 LYS Chi-restraints excluded: chain A residue 513 ASN Chi-restraints excluded: chain A residue 556 GLN Chi-restraints excluded: chain A residue 571 SER Chi-restraints excluded: chain A residue 593 GLU Chi-restraints excluded: chain A residue 629 GLU Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 32 HIS Chi-restraints excluded: chain B residue 92 MET Chi-restraints excluded: chain B residue 172 ASP Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 239 ARG Chi-restraints excluded: chain B residue 303 THR Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 361 SER Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 395 LEU Chi-restraints excluded: chain B residue 430 LYS Chi-restraints excluded: chain B residue 443 SER Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 533 ASN Chi-restraints excluded: chain B residue 543 THR Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 592 SER Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 662 THR Chi-restraints excluded: chain B residue 663 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 245 THR Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 300 GLU Chi-restraints excluded: chain E residue 363 THR Chi-restraints excluded: chain E residue 374 MET Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 491 THR Chi-restraints excluded: chain E residue 508 ARG Chi-restraints excluded: chain E residue 518 VAL Chi-restraints excluded: chain E residue 597 GLU Chi-restraints excluded: chain E residue 607 LEU Chi-restraints excluded: chain E residue 614 ASN Chi-restraints excluded: chain E residue 687 TYR Chi-restraints excluded: chain F residue 25 THR Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 116 GLN Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 307 THR Chi-restraints excluded: chain F residue 434 THR Chi-restraints excluded: chain F residue 514 VAL Chi-restraints excluded: chain G residue 45 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 247 random chunks: chunk 143 optimal weight: 6.9990 chunk 111 optimal weight: 0.9990 chunk 163 optimal weight: 0.0570 chunk 246 optimal weight: 10.0000 chunk 226 optimal weight: 0.8980 chunk 195 optimal weight: 6.9990 chunk 20 optimal weight: 0.9990 chunk 151 optimal weight: 2.9990 chunk 120 optimal weight: 3.9990 chunk 155 optimal weight: 2.9990 chunk 208 optimal weight: 0.9980 overall best weight: 0.7902 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 556 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7788 moved from start: 0.2164 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 21256 Z= 0.167 Angle : 0.507 15.939 28904 Z= 0.251 Chirality : 0.038 0.169 3175 Planarity : 0.004 0.051 3584 Dihedral : 10.216 72.976 3285 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 6.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 3.28 % Allowed : 27.13 % Favored : 69.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.17), residues: 2466 helix: 1.93 (0.16), residues: 1127 sheet: 0.87 (0.33), residues: 242 loop : -1.48 (0.17), residues: 1097 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 317 HIS 0.002 0.000 HIS F 47 PHE 0.013 0.001 PHE F 251 TYR 0.009 0.001 TYR A 540 ARG 0.007 0.000 ARG F 249 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4932 Ramachandran restraints generated. 2466 Oldfield, 0 Emsley, 2466 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 337 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 265 time to evaluate : 2.241 Fit side-chains REVERT: A 278 GLN cc_start: 0.9137 (OUTLIER) cc_final: 0.7996 (tp-100) REVERT: A 349 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7260 (mm-30) REVERT: A 430 GLU cc_start: 0.7453 (tm-30) cc_final: 0.6781 (tm-30) REVERT: A 488 LYS cc_start: 0.8863 (OUTLIER) cc_final: 0.8508 (mmmt) REVERT: A 661 GLU cc_start: 0.8540 (mm-30) cc_final: 0.8273 (mm-30) REVERT: B 120 ASP cc_start: 0.7546 (t0) cc_final: 0.7323 (t0) REVERT: B 239 ARG cc_start: 0.8291 (OUTLIER) cc_final: 0.6869 (ttm110) REVERT: B 284 ASN cc_start: 0.7591 (t0) cc_final: 0.7098 (m-40) REVERT: B 348 MET cc_start: 0.8450 (mmt) cc_final: 0.8115 (mmt) REVERT: C 55 TYR cc_start: 0.7879 (m-80) cc_final: 0.7625 (m-80) REVERT: E 293 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7933 (mm-30) REVERT: E 413 LYS cc_start: 0.7921 (tptt) cc_final: 0.7513 (tppt) REVERT: E 497 LYS cc_start: 0.7820 (mtpt) cc_final: 0.7381 (mtmt) REVERT: E 508 ARG cc_start: 0.8226 (OUTLIER) cc_final: 0.7772 (mtp85) REVERT: E 597 GLU cc_start: 0.6669 (OUTLIER) cc_final: 0.6450 (mm-30) REVERT: F 54 LYS cc_start: 0.7462 (mttt) cc_final: 0.6867 (pttp) REVERT: F 109 GLU cc_start: 0.7860 (mp0) cc_final: 0.7508 (mp0) REVERT: F 111 MET cc_start: 0.7793 (mtm) cc_final: 0.7246 (tpp) REVERT: F 116 GLN cc_start: 0.7065 (OUTLIER) cc_final: 0.6447 (mp10) REVERT: F 123 THR cc_start: 0.7896 (m) cc_final: 0.7577 (p) REVERT: F 344 PHE cc_start: 0.7649 (m-80) cc_final: 0.7358 (m-80) REVERT: G 47 MET cc_start: 0.5795 (ttm) cc_final: 0.5395 (ttm) REVERT: G 61 LYS cc_start: 0.8576 (mptt) cc_final: 0.8212 (mtmm) REVERT: G 69 GLU cc_start: 0.8245 (tt0) cc_final: 0.7945 (tt0) REVERT: G 90 MET cc_start: 0.7037 (mmp) cc_final: 0.6624 (mmp) outliers start: 72 outliers final: 60 residues processed: 320 average time/residue: 0.3262 time to fit residues: 159.8005 Evaluate side-chains 330 residues out of total 2193 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 262 time to evaluate : 2.217 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 222 ASN Chi-restraints excluded: chain A residue 249 MET Chi-restraints excluded: chain A residue 278 GLN Chi-restraints excluded: chain A residue 349 GLU Chi-restraints excluded: chain A residue 350 ASN Chi-restraints excluded: chain A residue 353 LYS Chi-restraints excluded: chain A residue 354 ILE Chi-restraints excluded: chain A residue 358 LYS Chi-restraints excluded: chain A residue 363 THR Chi-restraints excluded: chain A residue 380 ASP Chi-restraints excluded: chain A residue 386 ASP Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 473 SER Chi-restraints excluded: chain A residue 488 LYS Chi-restraints excluded: chain A residue 506 LYS Chi-restraints excluded: chain A residue 556 GLN Chi-restraints excluded: chain A residue 571 SER Chi-restraints excluded: chain A residue 593 GLU Chi-restraints excluded: chain A residue 629 GLU Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 32 HIS Chi-restraints excluded: chain B residue 92 MET Chi-restraints excluded: chain B residue 172 ASP Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 239 ARG Chi-restraints excluded: chain B residue 303 THR Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 361 SER Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 395 LEU Chi-restraints excluded: chain B residue 430 LYS Chi-restraints excluded: chain B residue 443 SER Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 543 THR Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 592 SER Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 662 THR Chi-restraints excluded: chain B residue 663 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 245 THR Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 300 GLU Chi-restraints excluded: chain E residue 363 THR Chi-restraints excluded: chain E residue 374 MET Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 491 THR Chi-restraints excluded: chain E residue 508 ARG Chi-restraints excluded: chain E residue 518 VAL Chi-restraints excluded: chain E residue 597 GLU Chi-restraints excluded: chain E residue 607 LEU Chi-restraints excluded: chain E residue 614 ASN Chi-restraints excluded: chain E residue 687 TYR Chi-restraints excluded: chain F residue 25 THR Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 116 GLN Chi-restraints excluded: chain F residue 248 ILE Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 307 THR Chi-restraints excluded: chain F residue 434 THR Chi-restraints excluded: chain F residue 514 VAL Chi-restraints excluded: chain G residue 45 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 247 random chunks: chunk 60 optimal weight: 1.9990 chunk 180 optimal weight: 7.9990 chunk 28 optimal weight: 0.0570 chunk 54 optimal weight: 2.9990 chunk 196 optimal weight: 0.9980 chunk 82 optimal weight: 1.9990 chunk 201 optimal weight: 10.0000 chunk 24 optimal weight: 2.9990 chunk 36 optimal weight: 0.6980 chunk 172 optimal weight: 8.9990 chunk 11 optimal weight: 0.9990 overall best weight: 0.9502 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 556 GLN F 67 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4174 r_free = 0.4174 target = 0.188442 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3721 r_free = 0.3721 target = 0.144864 restraints weight = 56020.254| |-----------------------------------------------------------------------------| r_work (start): 0.3700 rms_B_bonded: 3.56 r_work: 0.3379 rms_B_bonded: 4.74 restraints_weight: 0.5000 r_work (final): 0.3379 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3389 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3389 r_free = 0.3389 target_work(ls_wunit_k1) = 0.119 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3389 r_free = 0.3389 target_work(ls_wunit_k1) = 0.119 | | occupancies: max = 1.00 min = 0.47 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3389 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8221 moved from start: 0.2187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 21256 Z= 0.181 Angle : 0.512 15.844 28904 Z= 0.254 Chirality : 0.038 0.169 3175 Planarity : 0.004 0.052 3584 Dihedral : 10.226 72.965 3285 Min Nonbonded Distance : 1.969 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 3.37 % Allowed : 27.13 % Favored : 69.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.17), residues: 2466 helix: 1.91 (0.16), residues: 1127 sheet: 0.90 (0.34), residues: 232 loop : -1.48 (0.17), residues: 1107 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 317 HIS 0.002 0.001 HIS F 47 PHE 0.013 0.001 PHE F 251 TYR 0.010 0.001 TYR A 540 ARG 0.007 0.000 ARG F 249 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4432.68 seconds wall clock time: 80 minutes 35.86 seconds (4835.86 seconds total)