Starting phenix.real_space_refine on Wed Mar 13 09:05:07 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8she_40485/03_2024/8she_40485_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8she_40485/03_2024/8she_40485.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8she_40485/03_2024/8she_40485.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8she_40485/03_2024/8she_40485.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8she_40485/03_2024/8she_40485_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8she_40485/03_2024/8she_40485_updated.pdb" } resolution = 2.8 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= 0.004 sd= 0.043 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: 8 Type Number sf(0) Gaussians Al 16 5.89 5 P 32 5.49 5 Mg 16 5.21 5 S 409 5.16 5 C 41332 2.51 5 N 11515 2.21 5 O 12811 1.98 5 F 48 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "N TYR 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 10": "OD1" <-> "OD2" Residue "A ASP 80": "OD1" <-> "OD2" Residue "B PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 17": "OD1" <-> "OD2" Residue "B GLU 197": "OE1" <-> "OE2" Residue "B ASP 221": "OD1" <-> "OD2" Residue "B PHE 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 414": "OE1" <-> "OE2" Residue "B TYR 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 93": "OE1" <-> "OE2" Residue "D GLU 524": "OE1" <-> "OE2" Residue "E PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 17": "OE1" <-> "OE2" Residue "G TYR 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 357": "OD1" <-> "OD2" Residue "Q ASP 393": "OD1" <-> "OD2" Residue "Z TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 77": "OE1" <-> "OE2" Residue "a GLU 505": "OE1" <-> "OE2" Residue "b PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 197": "OE1" <-> "OE2" Residue "b PHE 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 495": "OE1" <-> "OE2" Residue "d GLU 399": "OE1" <-> "OE2" Residue "e ASP 67": "OD1" <-> "OD2" Residue "e TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 446": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 70": "OD1" <-> "OD2" Residue "h GLU 103": "OE1" <-> "OE2" Residue "h TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 393": "OD1" <-> "OD2" Residue "q GLU 443": "OE1" <-> "OE2" Residue "q TYR 501": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 286": "OD1" <-> "OD2" Residue "z GLU 358": "OE1" <-> "OE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 66179 Number of models: 1 Model: "" Number of chains: 49 Chain: "N" Number of atoms: 1056 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1056 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 3, 'TRANS': 135} Chain breaks: 2 Chain: "A" Number of atoms: 4069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 536, 4069 Classifications: {'peptide': 536} Link IDs: {'PTRANS': 14, 'TRANS': 521} Chain: "B" Number of atoms: 3952 Number of conformers: 1 Conformer: "" Number of residues, atoms: 526, 3952 Classifications: {'peptide': 526} Link IDs: {'PTRANS': 10, 'TRANS': 515} Chain: "D" Number of atoms: 3923 Number of conformers: 1 Conformer: "" Number of residues, atoms: 520, 3923 Classifications: {'peptide': 520} Link IDs: {'PTRANS': 14, 'TRANS': 505} Chain: "E" Number of atoms: 4121 Number of conformers: 1 Conformer: "" Number of residues, atoms: 535, 4121 Classifications: {'peptide': 535} Link IDs: {'PTRANS': 18, 'TRANS': 516} Chain: "G" Number of atoms: 4089 Number of conformers: 1 Conformer: "" Number of residues, atoms: 526, 4089 Classifications: {'peptide': 526} Link IDs: {'PTRANS': 17, 'TRANS': 508} Chain: "H" Number of atoms: 4054 Number of conformers: 1 Conformer: "" Number of residues, atoms: 528, 4054 Classifications: {'peptide': 528} Link IDs: {'PTRANS': 16, 'TRANS': 511} Chain: "Q" Number of atoms: 4086 Number of conformers: 1 Conformer: "" Number of residues, atoms: 538, 4086 Classifications: {'peptide': 538} Link IDs: {'PTRANS': 18, 'TRANS': 519} Chain: "Z" Number of atoms: 4022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 525, 4022 Classifications: {'peptide': 525} Link IDs: {'PTRANS': 14, 'TRANS': 510} Chain: "a" Number of atoms: 4041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 532, 4041 Classifications: {'peptide': 532} Link IDs: {'PTRANS': 13, 'TRANS': 518} Chain: "b" Number of atoms: 3943 Number of conformers: 1 Conformer: "" Number of residues, atoms: 525, 3943 Classifications: {'peptide': 525} Link IDs: {'PTRANS': 10, 'TRANS': 514} Chain: "d" Number of atoms: 3917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 520, 3917 Classifications: {'peptide': 520} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 14, 'TRANS': 505} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "e" Number of atoms: 4169 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 540, 4158 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 18, 'TRANS': 521} Conformer: "B" Number of residues, atoms: 540, 4158 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 18, 'TRANS': 521} bond proxies already assigned to first conformer: 4195 Chain: "g" Number of atoms: 4088 Number of conformers: 1 Conformer: "" Number of residues, atoms: 526, 4088 Classifications: {'peptide': 526} Link IDs: {'PTRANS': 17, 'TRANS': 508} Chain: "h" Number of atoms: 4032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 525, 4032 Classifications: {'peptide': 525} Link IDs: {'PTRANS': 16, 'TRANS': 508} Chain: "q" Number of atoms: 4053 Number of conformers: 1 Conformer: "" Number of residues, atoms: 533, 4053 Classifications: {'peptide': 533} Link IDs: {'PTRANS': 16, 'TRANS': 516} Chain: "z" Number of atoms: 4033 Number of conformers: 1 Conformer: "" Number of residues, atoms: 527, 4033 Classifications: {'peptide': 527} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 14, 'TRANS': 512} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "E" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "G" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "H" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "Q" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "Z" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "a" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "b" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "d" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "e" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "g" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "h" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "q" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "z" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 32 Unusual residues: {' MG': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "G" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "H" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "Q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "Z" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "a" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "d" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "e" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "g" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "h" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "z" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N APHE e 9 " occ=0.50 ... (20 atoms not shown) pdb=" CZ BPHE e 9 " occ=0.50 Time building chain proxies: 29.49, per 1000 atoms: 0.45 Number of scatterers: 66179 At special positions: 0 Unit cell: (179.86, 177.744, 181.976, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) S 409 16.00 P 32 15.00 Al 16 13.00 Mg 16 11.99 F 48 9.00 O 12811 8.00 N 11515 7.00 C 41332 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Atom "HETATM66086 O3A ADP h 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM65958 O3A ADP b 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM65766 O3A ADP E 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM65702 O3A ADP B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM65830 O3A ADP H 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM66022 O3A ADP e 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM65734 O3A ADP D 601 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=5, symmetry=0 Number of additional bonds: simple=5, symmetry=0 Coordination: Other bonds: Time building additional restraints: 21.71 Conformation dependent library (CDL) restraints added in 9.5 seconds 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16024 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 313 helices and 110 sheets defined 50.7% alpha, 10.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.95 Creating SS restraints... Processing helix chain 'N' and resid 175 through 177 No H-bonds generated for 'chain 'N' and resid 175 through 177' Processing helix chain 'N' and resid 250 through 252 No H-bonds generated for 'chain 'N' and resid 250 through 252' Processing helix chain 'A' and resid 14 through 35 removed outlier: 3.613A pdb=" N ARG A 18 " --> pdb=" O GLU A 15 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N SER A 19 " --> pdb=" O THR A 16 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LYS A 33 " --> pdb=" O ASN A 30 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N SER A 34 " --> pdb=" O ILE A 31 " (cutoff:3.500A) Processing helix chain 'A' and resid 58 through 64 Processing helix chain 'A' and resid 70 through 85 removed outlier: 3.521A pdb=" N LEU A 75 " --> pdb=" O ALA A 71 " (cutoff:3.500A) Processing helix chain 'A' and resid 90 through 110 removed outlier: 3.593A pdb=" N VAL A 94 " --> pdb=" O THR A 90 " (cutoff:3.500A) Processing helix chain 'A' and resid 114 through 135 Processing helix chain 'A' and resid 140 through 142 No H-bonds generated for 'chain 'A' and resid 140 through 142' Processing helix chain 'A' and resid 144 through 156 removed outlier: 3.526A pdb=" N THR A 154 " --> pdb=" O ALA A 151 " (cutoff:3.500A) Processing helix chain 'A' and resid 163 through 178 removed outlier: 4.258A pdb=" N ASP A 166 " --> pdb=" O ILE A 163 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA A 169 " --> pdb=" O ASP A 166 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL A 173 " --> pdb=" O ASN A 170 " (cutoff:3.500A) Processing helix chain 'A' and resid 184 through 186 No H-bonds generated for 'chain 'A' and resid 184 through 186' Processing helix chain 'A' and resid 205 through 207 No H-bonds generated for 'chain 'A' and resid 205 through 207' Processing helix chain 'A' and resid 257 through 281 removed outlier: 4.114A pdb=" N ASP A 261 " --> pdb=" O GLU A 258 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN A 262 " --> pdb=" O LYS A 259 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP A 269 " --> pdb=" O ARG A 266 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N ILE A 270 " --> pdb=" O GLU A 267 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR A 271 " --> pdb=" O SER A 268 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N THR A 281 " --> pdb=" O ILE A 278 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 302 removed outlier: 4.146A pdb=" N TYR A 299 " --> pdb=" O MET A 295 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N PHE A 300 " --> pdb=" O CYS A 296 " (cutoff:3.500A) Processing helix chain 'A' and resid 313 through 323 Processing helix chain 'A' and resid 342 through 344 No H-bonds generated for 'chain 'A' and resid 342 through 344' Processing helix chain 'A' and resid 382 through 404 Processing helix chain 'A' and resid 414 through 429 removed outlier: 4.101A pdb=" N THR A 428 " --> pdb=" O GLU A 424 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N SER A 429 " --> pdb=" O ASN A 425 " (cutoff:3.500A) Processing helix chain 'A' and resid 434 through 455 removed outlier: 3.984A pdb=" N LEU A 446 " --> pdb=" O ALA A 442 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N VAL A 447 " --> pdb=" O ARG A 443 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N ILE A 448 " --> pdb=" O SER A 444 " (cutoff:3.500A) Proline residue: A 449 - end of helix Processing helix chain 'A' and resid 460 through 476 Processing helix chain 'A' and resid 481 through 485 removed outlier: 3.612A pdb=" N TRP A 485 " --> pdb=" O ASN A 482 " (cutoff:3.500A) Processing helix chain 'A' and resid 498 through 501 No H-bonds generated for 'chain 'A' and resid 498 through 501' Processing helix chain 'A' and resid 507 through 525 Processing helix chain 'B' and resid 21 through 39 Processing helix chain 'B' and resid 67 through 72 Processing helix chain 'B' and resid 79 through 94 Processing helix chain 'B' and resid 99 through 118 removed outlier: 3.542A pdb=" N THR B 103 " --> pdb=" O THR B 99 " (cutoff:3.500A) Processing helix chain 'B' and resid 123 through 144 Processing helix chain 'B' and resid 152 through 167 Processing helix chain 'B' and resid 171 through 190 removed outlier: 3.561A pdb=" N HIS B 174 " --> pdb=" O LEU B 171 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LYS B 176 " --> pdb=" O THR B 173 " (cutoff:3.500A) removed outlier: 5.912A pdb=" N ASP B 177 " --> pdb=" O HIS B 174 " (cutoff:3.500A) Processing helix chain 'B' and resid 196 through 198 No H-bonds generated for 'chain 'B' and resid 196 through 198' Processing helix chain 'B' and resid 209 through 211 No H-bonds generated for 'chain 'B' and resid 209 through 211' Processing helix chain 'B' and resid 261 through 285 removed outlier: 4.070A pdb=" N HIS B 285 " --> pdb=" O ARG B 281 " (cutoff:3.500A) Processing helix chain 'B' and resid 298 through 307 Processing helix chain 'B' and resid 317 through 327 Processing helix chain 'B' and resid 338 through 340 No H-bonds generated for 'chain 'B' and resid 338 through 340' Processing helix chain 'B' and resid 380 through 402 Processing helix chain 'B' and resid 412 through 427 removed outlier: 3.713A pdb=" N ARG B 427 " --> pdb=" O GLN B 423 " (cutoff:3.500A) Processing helix chain 'B' and resid 431 through 454 Proline residue: B 447 - end of helix removed outlier: 3.716A pdb=" N ALA B 454 " --> pdb=" O ILE B 450 " (cutoff:3.500A) Processing helix chain 'B' and resid 458 through 471 Processing helix chain 'B' and resid 488 through 491 No H-bonds generated for 'chain 'B' and resid 488 through 491' Processing helix chain 'B' and resid 497 through 515 Processing helix chain 'D' and resid 29 through 51 removed outlier: 4.527A pdb=" N THR D 50 " --> pdb=" O ASP D 46 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N SER D 51 " --> pdb=" O ALA D 47 " (cutoff:3.500A) Processing helix chain 'D' and resid 74 through 80 Processing helix chain 'D' and resid 86 through 101 Processing helix chain 'D' and resid 106 through 125 removed outlier: 3.884A pdb=" N VAL D 110 " --> pdb=" O THR D 106 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS D 122 " --> pdb=" O ASP D 118 " (cutoff:3.500A) Processing helix chain 'D' and resid 130 through 151 Processing helix chain 'D' and resid 160 through 172 Processing helix chain 'D' and resid 180 through 194 Proline residue: D 185 - end of helix removed outlier: 3.655A pdb=" N VAL D 194 " --> pdb=" O ALA D 190 " (cutoff:3.500A) Processing helix chain 'D' and resid 205 through 207 No H-bonds generated for 'chain 'D' and resid 205 through 207' Processing helix chain 'D' and resid 218 through 220 No H-bonds generated for 'chain 'D' and resid 218 through 220' Processing helix chain 'D' and resid 269 through 293 removed outlier: 4.011A pdb=" N ASP D 273 " --> pdb=" O TYR D 269 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N THR D 293 " --> pdb=" O GLN D 289 " (cutoff:3.500A) Processing helix chain 'D' and resid 311 through 320 Processing helix chain 'D' and resid 330 through 340 removed outlier: 4.417A pdb=" N GLU D 334 " --> pdb=" O GLU D 331 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ILE D 340 " --> pdb=" O CYS D 337 " (cutoff:3.500A) Processing helix chain 'D' and resid 348 through 350 No H-bonds generated for 'chain 'D' and resid 348 through 350' Processing helix chain 'D' and resid 353 through 355 No H-bonds generated for 'chain 'D' and resid 353 through 355' Processing helix chain 'D' and resid 395 through 417 Processing helix chain 'D' and resid 427 through 442 removed outlier: 3.662A pdb=" N THR D 442 " --> pdb=" O GLU D 438 " (cutoff:3.500A) Processing helix chain 'D' and resid 447 through 469 removed outlier: 4.005A pdb=" N VAL D 460 " --> pdb=" O ASP D 456 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ILE D 461 " --> pdb=" O ALA D 457 " (cutoff:3.500A) Proline residue: D 462 - end of helix Processing helix chain 'D' and resid 473 through 486 Processing helix chain 'D' and resid 503 through 506 Processing helix chain 'D' and resid 512 through 531 removed outlier: 3.542A pdb=" N LYS D 531 " --> pdb=" O ARG D 527 " (cutoff:3.500A) Processing helix chain 'E' and resid 22 through 24 No H-bonds generated for 'chain 'E' and resid 22 through 24' Processing helix chain 'E' and resid 30 through 51 removed outlier: 3.634A pdb=" N LEU E 34 " --> pdb=" O GLY E 30 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N THR E 50 " --> pdb=" O ASN E 46 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N SER E 51 " --> pdb=" O THR E 47 " (cutoff:3.500A) Processing helix chain 'E' and resid 74 through 79 Processing helix chain 'E' and resid 86 through 101 Processing helix chain 'E' and resid 108 through 126 removed outlier: 3.626A pdb=" N GLN E 122 " --> pdb=" O GLU E 118 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG E 126 " --> pdb=" O GLN E 122 " (cutoff:3.500A) Processing helix chain 'E' and resid 130 through 151 Processing helix chain 'E' and resid 163 through 175 removed outlier: 4.697A pdb=" N SER E 175 " --> pdb=" O THR E 171 " (cutoff:3.500A) Processing helix chain 'E' and resid 177 through 195 removed outlier: 3.954A pdb=" N SER E 180 " --> pdb=" O VAL E 177 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N ARG E 183 " --> pdb=" O SER E 180 " (cutoff:3.500A) Processing helix chain 'E' and resid 206 through 208 No H-bonds generated for 'chain 'E' and resid 206 through 208' Processing helix chain 'E' and resid 219 through 221 No H-bonds generated for 'chain 'E' and resid 219 through 221' Processing helix chain 'E' and resid 271 through 295 removed outlier: 3.859A pdb=" N THR E 295 " --> pdb=" O GLN E 291 " (cutoff:3.500A) Processing helix chain 'E' and resid 308 through 316 Processing helix chain 'E' and resid 327 through 337 Processing helix chain 'E' and resid 345 through 347 No H-bonds generated for 'chain 'E' and resid 345 through 347' Processing helix chain 'E' and resid 350 through 352 No H-bonds generated for 'chain 'E' and resid 350 through 352' Processing helix chain 'E' and resid 392 through 414 Processing helix chain 'E' and resid 424 through 439 removed outlier: 3.917A pdb=" N LYS E 439 " --> pdb=" O GLN E 435 " (cutoff:3.500A) Processing helix chain 'E' and resid 442 through 465 removed outlier: 3.799A pdb=" N TYR E 446 " --> pdb=" O THR E 442 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ALA E 447 " --> pdb=" O LEU E 443 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N VAL E 457 " --> pdb=" O ASP E 453 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N ILE E 458 " --> pdb=" O ALA E 454 " (cutoff:3.500A) Proline residue: E 459 - end of helix Processing helix chain 'E' and resid 470 through 483 Processing helix chain 'E' and resid 510 through 528 Processing helix chain 'G' and resid 20 through 40 removed outlier: 3.833A pdb=" N ILE G 37 " --> pdb=" O ILE G 33 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N THR G 39 " --> pdb=" O ASP G 35 " (cutoff:3.500A) removed outlier: 6.008A pdb=" N CYS G 40 " --> pdb=" O ILE G 36 " (cutoff:3.500A) Processing helix chain 'G' and resid 63 through 68 Processing helix chain 'G' and resid 75 through 90 Processing helix chain 'G' and resid 95 through 115 removed outlier: 3.895A pdb=" N HIS G 111 " --> pdb=" O SER G 107 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N PHE G 112 " --> pdb=" O VAL G 108 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN G 115 " --> pdb=" O HIS G 111 " (cutoff:3.500A) Processing helix chain 'G' and resid 119 through 139 Processing helix chain 'G' and resid 149 through 160 Processing helix chain 'G' and resid 164 through 183 removed outlier: 4.239A pdb=" N ARG G 167 " --> pdb=" O ALA G 164 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N SER G 170 " --> pdb=" O ARG G 167 " (cutoff:3.500A) Processing helix chain 'G' and resid 195 through 198 No H-bonds generated for 'chain 'G' and resid 195 through 198' Processing helix chain 'G' and resid 209 through 211 No H-bonds generated for 'chain 'G' and resid 209 through 211' Processing helix chain 'G' and resid 261 through 285 removed outlier: 4.191A pdb=" N PHE G 264 " --> pdb=" O GLU G 261 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR G 265 " --> pdb=" O GLU G 262 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN G 284 " --> pdb=" O ASP G 281 " (cutoff:3.500A) Processing helix chain 'G' and resid 298 through 307 removed outlier: 3.717A pdb=" N ALA G 307 " --> pdb=" O TYR G 303 " (cutoff:3.500A) Processing helix chain 'G' and resid 317 through 327 Processing helix chain 'G' and resid 335 through 337 No H-bonds generated for 'chain 'G' and resid 335 through 337' Processing helix chain 'G' and resid 381 through 403 Processing helix chain 'G' and resid 413 through 428 removed outlier: 4.195A pdb=" N ALA G 428 " --> pdb=" O GLU G 424 " (cutoff:3.500A) Processing helix chain 'G' and resid 432 through 455 removed outlier: 3.804A pdb=" N TRP G 435 " --> pdb=" O VAL G 432 " (cutoff:3.500A) Proline residue: G 436 - end of helix removed outlier: 3.990A pdb=" N ILE G 447 " --> pdb=" O LEU G 444 " (cutoff:3.500A) Proline residue: G 448 - end of helix Processing helix chain 'G' and resid 459 through 470 Processing helix chain 'G' and resid 490 through 493 No H-bonds generated for 'chain 'G' and resid 490 through 493' Processing helix chain 'G' and resid 499 through 517 Processing helix chain 'H' and resid 19 through 39 removed outlier: 3.938A pdb=" N VAL H 36 " --> pdb=" O ILE H 32 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N THR H 38 " --> pdb=" O GLU H 34 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N THR H 39 " --> pdb=" O ALA H 35 " (cutoff:3.500A) Processing helix chain 'H' and resid 62 through 68 Processing helix chain 'H' and resid 76 through 89 removed outlier: 3.617A pdb=" N GLU H 89 " --> pdb=" O GLN H 86 " (cutoff:3.500A) Processing helix chain 'H' and resid 94 through 113 removed outlier: 4.074A pdb=" N THR H 98 " --> pdb=" O THR H 94 " (cutoff:3.500A) Proline residue: H 110 - end of helix Processing helix chain 'H' and resid 118 through 139 Processing helix chain 'H' and resid 148 through 163 Processing helix chain 'H' and resid 169 through 185 removed outlier: 5.254A pdb=" N ALA H 173 " --> pdb=" O GLN H 170 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE H 175 " --> pdb=" O LYS H 172 " (cutoff:3.500A) Processing helix chain 'H' and resid 192 through 194 No H-bonds generated for 'chain 'H' and resid 192 through 194' Processing helix chain 'H' and resid 205 through 207 No H-bonds generated for 'chain 'H' and resid 205 through 207' Processing helix chain 'H' and resid 225 through 227 No H-bonds generated for 'chain 'H' and resid 225 through 227' Processing helix chain 'H' and resid 260 through 284 removed outlier: 3.551A pdb=" N SER H 284 " --> pdb=" O LYS H 280 " (cutoff:3.500A) Processing helix chain 'H' and resid 297 through 306 Processing helix chain 'H' and resid 316 through 326 Processing helix chain 'H' and resid 339 through 341 No H-bonds generated for 'chain 'H' and resid 339 through 341' Processing helix chain 'H' and resid 379 through 401 Processing helix chain 'H' and resid 411 through 426 removed outlier: 4.119A pdb=" N THR H 426 " --> pdb=" O ASP H 422 " (cutoff:3.500A) Processing helix chain 'H' and resid 430 through 453 removed outlier: 4.023A pdb=" N LEU H 434 " --> pdb=" O LYS H 430 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N GLU H 443 " --> pdb=" O ALA H 439 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N ILE H 444 " --> pdb=" O LYS H 440 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N ILE H 445 " --> pdb=" O ALA H 441 " (cutoff:3.500A) Proline residue: H 446 - end of helix Processing helix chain 'H' and resid 457 through 470 Processing helix chain 'H' and resid 496 through 515 Processing helix chain 'Q' and resid 11 through 14 No H-bonds generated for 'chain 'Q' and resid 11 through 14' Processing helix chain 'Q' and resid 25 through 46 removed outlier: 4.427A pdb=" N TYR Q 30 " --> pdb=" O GLU Q 26 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N ARG Q 31 " --> pdb=" O GLU Q 27 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N THR Q 45 " --> pdb=" O GLN Q 41 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N ALA Q 46 " --> pdb=" O THR Q 42 " (cutoff:3.500A) Processing helix chain 'Q' and resid 69 through 75 Processing helix chain 'Q' and resid 81 through 96 Processing helix chain 'Q' and resid 101 through 121 Processing helix chain 'Q' and resid 125 through 146 Proline residue: Q 144 - end of helix Processing helix chain 'Q' and resid 157 through 165 Processing helix chain 'Q' and resid 177 through 189 Processing helix chain 'Q' and resid 199 through 201 No H-bonds generated for 'chain 'Q' and resid 199 through 201' Processing helix chain 'Q' and resid 212 through 214 No H-bonds generated for 'chain 'Q' and resid 212 through 214' Processing helix chain 'Q' and resid 262 through 286 removed outlier: 4.834A pdb=" N SER Q 269 " --> pdb=" O LEU Q 265 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N LYS Q 270 " --> pdb=" O MET Q 266 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N THR Q 286 " --> pdb=" O ALA Q 282 " (cutoff:3.500A) Processing helix chain 'Q' and resid 299 through 307 Processing helix chain 'Q' and resid 318 through 328 Processing helix chain 'Q' and resid 382 through 404 Processing helix chain 'Q' and resid 414 through 429 removed outlier: 3.599A pdb=" N THR Q 429 " --> pdb=" O SER Q 425 " (cutoff:3.500A) Processing helix chain 'Q' and resid 433 through 456 removed outlier: 3.757A pdb=" N TYR Q 436 " --> pdb=" O LEU Q 433 " (cutoff:3.500A) Proline residue: Q 449 - end of helix Processing helix chain 'Q' and resid 460 through 473 Processing helix chain 'Q' and resid 492 through 495 No H-bonds generated for 'chain 'Q' and resid 492 through 495' Processing helix chain 'Q' and resid 501 through 520 Processing helix chain 'Z' and resid 3 through 7 removed outlier: 3.792A pdb=" N LEU Z 7 " --> pdb=" O ALA Z 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 3 through 7' Processing helix chain 'Z' and resid 16 through 37 removed outlier: 3.909A pdb=" N ARG Z 35 " --> pdb=" O ASP Z 32 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N THR Z 36 " --> pdb=" O VAL Z 33 " (cutoff:3.500A) Processing helix chain 'Z' and resid 60 through 66 Processing helix chain 'Z' and resid 72 through 87 Processing helix chain 'Z' and resid 92 through 112 removed outlier: 3.594A pdb=" N TYR Z 109 " --> pdb=" O GLN Z 105 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N GLU Z 112 " --> pdb=" O LEU Z 108 " (cutoff:3.500A) Processing helix chain 'Z' and resid 116 through 137 Processing helix chain 'Z' and resid 145 through 159 removed outlier: 4.093A pdb=" N THR Z 158 " --> pdb=" O THR Z 154 " (cutoff:3.500A) Processing helix chain 'Z' and resid 162 through 179 removed outlier: 3.670A pdb=" N GLU Z 170 " --> pdb=" O ASP Z 166 " (cutoff:3.500A) Processing helix chain 'Z' and resid 188 through 190 No H-bonds generated for 'chain 'Z' and resid 188 through 190' Processing helix chain 'Z' and resid 201 through 203 No H-bonds generated for 'chain 'Z' and resid 201 through 203' Processing helix chain 'Z' and resid 253 through 281 removed outlier: 4.050A pdb=" N ARG Z 264 " --> pdb=" O VAL Z 260 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LYS Z 265 " --> pdb=" O LYS Z 261 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N PHE Z 266 " --> pdb=" O ALA Z 262 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N ILE Z 267 " --> pdb=" O GLU Z 263 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ARG Z 270 " --> pdb=" O PHE Z 266 " (cutoff:3.500A) Processing helix chain 'Z' and resid 299 through 308 removed outlier: 3.716A pdb=" N GLU Z 308 " --> pdb=" O ALA Z 304 " (cutoff:3.500A) Processing helix chain 'Z' and resid 318 through 327 removed outlier: 4.210A pdb=" N GLU Z 322 " --> pdb=" O ARG Z 318 " (cutoff:3.500A) Processing helix chain 'Z' and resid 341 through 343 No H-bonds generated for 'chain 'Z' and resid 341 through 343' Processing helix chain 'Z' and resid 381 through 403 Processing helix chain 'Z' and resid 413 through 428 Proline residue: Z 427 - end of helix Processing helix chain 'Z' and resid 431 through 455 removed outlier: 4.240A pdb=" N GLN Z 434 " --> pdb=" O GLY Z 431 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ILE Z 447 " --> pdb=" O LEU Z 444 " (cutoff:3.500A) Proline residue: Z 448 - end of helix Processing helix chain 'Z' and resid 459 through 473 Processing helix chain 'Z' and resid 489 through 492 No H-bonds generated for 'chain 'Z' and resid 489 through 492' Processing helix chain 'Z' and resid 498 through 516 Processing helix chain 'a' and resid 15 through 32 removed outlier: 3.608A pdb=" N VAL a 32 " --> pdb=" O ILE a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 58 through 64 Processing helix chain 'a' and resid 70 through 85 Processing helix chain 'a' and resid 90 through 109 removed outlier: 3.694A pdb=" N VAL a 94 " --> pdb=" O THR a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 114 through 135 Processing helix chain 'a' and resid 144 through 156 Processing helix chain 'a' and resid 163 through 179 removed outlier: 4.689A pdb=" N ASP a 166 " --> pdb=" O ILE a 163 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N ALA a 169 " --> pdb=" O ASP a 166 " (cutoff:3.500A) Processing helix chain 'a' and resid 184 through 186 No H-bonds generated for 'chain 'a' and resid 184 through 186' Processing helix chain 'a' and resid 205 through 207 No H-bonds generated for 'chain 'a' and resid 205 through 207' Processing helix chain 'a' and resid 257 through 281 removed outlier: 4.482A pdb=" N ASP a 261 " --> pdb=" O GLU a 258 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ILE a 270 " --> pdb=" O GLU a 267 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA a 280 " --> pdb=" O LYS a 277 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N THR a 281 " --> pdb=" O ILE a 278 " (cutoff:3.500A) Processing helix chain 'a' and resid 294 through 302 Processing helix chain 'a' and resid 313 through 323 Processing helix chain 'a' and resid 342 through 344 No H-bonds generated for 'chain 'a' and resid 342 through 344' Processing helix chain 'a' and resid 382 through 404 Processing helix chain 'a' and resid 414 through 429 removed outlier: 4.325A pdb=" N THR a 428 " --> pdb=" O GLU a 424 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N SER a 429 " --> pdb=" O ASN a 425 " (cutoff:3.500A) Processing helix chain 'a' and resid 434 through 456 removed outlier: 3.853A pdb=" N LEU a 446 " --> pdb=" O ALA a 442 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N VAL a 447 " --> pdb=" O ARG a 443 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N ILE a 448 " --> pdb=" O SER a 444 " (cutoff:3.500A) Proline residue: a 449 - end of helix Processing helix chain 'a' and resid 460 through 476 Processing helix chain 'a' and resid 481 through 485 removed outlier: 3.834A pdb=" N TRP a 485 " --> pdb=" O ASN a 482 " (cutoff:3.500A) Processing helix chain 'a' and resid 498 through 501 No H-bonds generated for 'chain 'a' and resid 498 through 501' Processing helix chain 'a' and resid 507 through 525 Processing helix chain 'b' and resid 21 through 39 Processing helix chain 'b' and resid 67 through 72 Processing helix chain 'b' and resid 79 through 94 Processing helix chain 'b' and resid 99 through 118 Processing helix chain 'b' and resid 123 through 144 Processing helix chain 'b' and resid 152 through 168 Processing helix chain 'b' and resid 171 through 190 removed outlier: 3.601A pdb=" N HIS b 174 " --> pdb=" O LEU b 171 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS b 176 " --> pdb=" O THR b 173 " (cutoff:3.500A) removed outlier: 5.939A pdb=" N ASP b 177 " --> pdb=" O HIS b 174 " (cutoff:3.500A) Processing helix chain 'b' and resid 196 through 198 No H-bonds generated for 'chain 'b' and resid 196 through 198' Processing helix chain 'b' and resid 209 through 211 No H-bonds generated for 'chain 'b' and resid 209 through 211' Processing helix chain 'b' and resid 261 through 285 removed outlier: 3.927A pdb=" N HIS b 285 " --> pdb=" O ARG b 281 " (cutoff:3.500A) Processing helix chain 'b' and resid 298 through 306 Processing helix chain 'b' and resid 317 through 327 Processing helix chain 'b' and resid 338 through 340 No H-bonds generated for 'chain 'b' and resid 338 through 340' Processing helix chain 'b' and resid 380 through 402 Processing helix chain 'b' and resid 412 through 427 removed outlier: 3.870A pdb=" N ARG b 427 " --> pdb=" O GLN b 423 " (cutoff:3.500A) Processing helix chain 'b' and resid 431 through 454 Proline residue: b 447 - end of helix removed outlier: 3.766A pdb=" N ALA b 454 " --> pdb=" O ILE b 450 " (cutoff:3.500A) Processing helix chain 'b' and resid 458 through 471 Processing helix chain 'b' and resid 488 through 491 No H-bonds generated for 'chain 'b' and resid 488 through 491' Processing helix chain 'b' and resid 497 through 515 Processing helix chain 'd' and resid 29 through 49 Processing helix chain 'd' and resid 74 through 80 Processing helix chain 'd' and resid 86 through 101 Processing helix chain 'd' and resid 106 through 125 removed outlier: 3.685A pdb=" N VAL d 110 " --> pdb=" O THR d 106 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LYS d 122 " --> pdb=" O ASP d 118 " (cutoff:3.500A) Processing helix chain 'd' and resid 132 through 151 Processing helix chain 'd' and resid 160 through 173 removed outlier: 4.558A pdb=" N SER d 173 " --> pdb=" O THR d 169 " (cutoff:3.500A) Processing helix chain 'd' and resid 175 through 193 removed outlier: 4.282A pdb=" N GLN d 178 " --> pdb=" O VAL d 175 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N SER d 181 " --> pdb=" O GLN d 178 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N SER d 184 " --> pdb=" O SER d 181 " (cutoff:3.500A) Proline residue: d 185 - end of helix Processing helix chain 'd' and resid 205 through 207 No H-bonds generated for 'chain 'd' and resid 205 through 207' Processing helix chain 'd' and resid 218 through 220 No H-bonds generated for 'chain 'd' and resid 218 through 220' Processing helix chain 'd' and resid 269 through 293 removed outlier: 3.870A pdb=" N THR d 293 " --> pdb=" O GLN d 289 " (cutoff:3.500A) Processing helix chain 'd' and resid 311 through 319 Processing helix chain 'd' and resid 330 through 340 removed outlier: 4.294A pdb=" N GLU d 334 " --> pdb=" O GLU d 331 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ILE d 340 " --> pdb=" O CYS d 337 " (cutoff:3.500A) Processing helix chain 'd' and resid 348 through 350 No H-bonds generated for 'chain 'd' and resid 348 through 350' Processing helix chain 'd' and resid 353 through 355 No H-bonds generated for 'chain 'd' and resid 353 through 355' Processing helix chain 'd' and resid 395 through 416 Processing helix chain 'd' and resid 427 through 441 Processing helix chain 'd' and resid 445 through 466 removed outlier: 3.737A pdb=" N ILE d 461 " --> pdb=" O MET d 458 " (cutoff:3.500A) Proline residue: d 462 - end of helix Processing helix chain 'd' and resid 473 through 485 Processing helix chain 'd' and resid 512 through 531 removed outlier: 4.886A pdb=" N SER d 517 " --> pdb=" O LEU d 513 " (cutoff:3.500A) Processing helix chain 'e' and resid 30 through 51 removed outlier: 3.585A pdb=" N ARG e 49 " --> pdb=" O ASN e 46 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N THR e 50 " --> pdb=" O THR e 47 " (cutoff:3.500A) Processing helix chain 'e' and resid 74 through 80 Processing helix chain 'e' and resid 86 through 101 Processing helix chain 'e' and resid 106 through 125 removed outlier: 4.009A pdb=" N VAL e 110 " --> pdb=" O THR e 106 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLN e 122 " --> pdb=" O GLU e 118 " (cutoff:3.500A) Processing helix chain 'e' and resid 130 through 150 Processing helix chain 'e' and resid 163 through 175 removed outlier: 4.689A pdb=" N SER e 175 " --> pdb=" O THR e 171 " (cutoff:3.500A) Processing helix chain 'e' and resid 177 through 195 removed outlier: 3.880A pdb=" N SER e 180 " --> pdb=" O VAL e 177 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N ARG e 183 " --> pdb=" O SER e 180 " (cutoff:3.500A) Processing helix chain 'e' and resid 206 through 208 No H-bonds generated for 'chain 'e' and resid 206 through 208' Processing helix chain 'e' and resid 219 through 221 No H-bonds generated for 'chain 'e' and resid 219 through 221' Processing helix chain 'e' and resid 271 through 295 removed outlier: 3.855A pdb=" N THR e 295 " --> pdb=" O GLN e 291 " (cutoff:3.500A) Processing helix chain 'e' and resid 308 through 316 Processing helix chain 'e' and resid 327 through 337 Processing helix chain 'e' and resid 345 through 347 No H-bonds generated for 'chain 'e' and resid 345 through 347' Processing helix chain 'e' and resid 350 through 352 No H-bonds generated for 'chain 'e' and resid 350 through 352' Processing helix chain 'e' and resid 392 through 414 Processing helix chain 'e' and resid 424 through 437 Processing helix chain 'e' and resid 442 through 465 removed outlier: 3.832A pdb=" N TYR e 446 " --> pdb=" O THR e 442 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N ALA e 447 " --> pdb=" O LEU e 443 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N VAL e 457 " --> pdb=" O ASP e 453 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N ILE e 458 " --> pdb=" O ALA e 454 " (cutoff:3.500A) Proline residue: e 459 - end of helix Processing helix chain 'e' and resid 470 through 483 Processing helix chain 'e' and resid 501 through 504 No H-bonds generated for 'chain 'e' and resid 501 through 504' Processing helix chain 'e' and resid 510 through 529 Processing helix chain 'g' and resid 20 through 40 removed outlier: 3.867A pdb=" N ILE g 37 " --> pdb=" O ILE g 33 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N THR g 39 " --> pdb=" O ASP g 35 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N CYS g 40 " --> pdb=" O ILE g 36 " (cutoff:3.500A) Processing helix chain 'g' and resid 63 through 68 Processing helix chain 'g' and resid 75 through 90 Processing helix chain 'g' and resid 95 through 114 removed outlier: 3.775A pdb=" N PHE g 112 " --> pdb=" O VAL g 108 " (cutoff:3.500A) Processing helix chain 'g' and resid 119 through 139 Processing helix chain 'g' and resid 149 through 160 Processing helix chain 'g' and resid 164 through 167 removed outlier: 3.967A pdb=" N ARG g 167 " --> pdb=" O ALA g 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 164 through 167' Processing helix chain 'g' and resid 169 through 183 Processing helix chain 'g' and resid 209 through 211 No H-bonds generated for 'chain 'g' and resid 209 through 211' Processing helix chain 'g' and resid 263 through 285 removed outlier: 4.294A pdb=" N LEU g 285 " --> pdb=" O ASP g 281 " (cutoff:3.500A) Processing helix chain 'g' and resid 298 through 307 removed outlier: 3.641A pdb=" N ALA g 307 " --> pdb=" O TYR g 303 " (cutoff:3.500A) Processing helix chain 'g' and resid 317 through 327 Processing helix chain 'g' and resid 335 through 337 No H-bonds generated for 'chain 'g' and resid 335 through 337' Processing helix chain 'g' and resid 381 through 403 Processing helix chain 'g' and resid 413 through 428 removed outlier: 3.647A pdb=" N LYS g 427 " --> pdb=" O THR g 423 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ALA g 428 " --> pdb=" O GLU g 424 " (cutoff:3.500A) Processing helix chain 'g' and resid 434 through 455 removed outlier: 3.888A pdb=" N LEU g 444 " --> pdb=" O VAL g 440 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLU g 445 " --> pdb=" O ALA g 441 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N VAL g 446 " --> pdb=" O GLN g 442 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N ILE g 447 " --> pdb=" O ALA g 443 " (cutoff:3.500A) Proline residue: g 448 - end of helix Processing helix chain 'g' and resid 459 through 470 Processing helix chain 'g' and resid 490 through 493 No H-bonds generated for 'chain 'g' and resid 490 through 493' Processing helix chain 'g' and resid 499 through 518 Processing helix chain 'h' and resid 19 through 35 removed outlier: 3.566A pdb=" N ALA h 35 " --> pdb=" O VAL h 31 " (cutoff:3.500A) Processing helix chain 'h' and resid 37 through 39 No H-bonds generated for 'chain 'h' and resid 37 through 39' Processing helix chain 'h' and resid 62 through 68 Processing helix chain 'h' and resid 76 through 89 removed outlier: 3.605A pdb=" N GLU h 89 " --> pdb=" O GLN h 86 " (cutoff:3.500A) Processing helix chain 'h' and resid 94 through 113 removed outlier: 4.181A pdb=" N THR h 98 " --> pdb=" O THR h 94 " (cutoff:3.500A) Proline residue: h 110 - end of helix Processing helix chain 'h' and resid 118 through 139 Processing helix chain 'h' and resid 148 through 163 Processing helix chain 'h' and resid 172 through 185 removed outlier: 3.645A pdb=" N MET h 185 " --> pdb=" O ASP h 181 " (cutoff:3.500A) Processing helix chain 'h' and resid 192 through 194 No H-bonds generated for 'chain 'h' and resid 192 through 194' Processing helix chain 'h' and resid 205 through 207 No H-bonds generated for 'chain 'h' and resid 205 through 207' Processing helix chain 'h' and resid 260 through 283 Processing helix chain 'h' and resid 297 through 305 Processing helix chain 'h' and resid 316 through 326 Processing helix chain 'h' and resid 339 through 341 No H-bonds generated for 'chain 'h' and resid 339 through 341' Processing helix chain 'h' and resid 379 through 401 Processing helix chain 'h' and resid 411 through 426 removed outlier: 4.090A pdb=" N THR h 426 " --> pdb=" O ASP h 422 " (cutoff:3.500A) Processing helix chain 'h' and resid 430 through 453 removed outlier: 3.977A pdb=" N LEU h 434 " --> pdb=" O LYS h 430 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU h 443 " --> pdb=" O ALA h 439 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ILE h 444 " --> pdb=" O LYS h 440 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N ILE h 445 " --> pdb=" O ALA h 441 " (cutoff:3.500A) Proline residue: h 446 - end of helix Processing helix chain 'h' and resid 457 through 470 Processing helix chain 'h' and resid 496 through 514 Processing helix chain 'q' and resid 11 through 14 No H-bonds generated for 'chain 'q' and resid 11 through 14' Processing helix chain 'q' and resid 25 through 46 removed outlier: 4.347A pdb=" N TYR q 30 " --> pdb=" O GLU q 26 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N ARG q 31 " --> pdb=" O GLU q 27 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N THR q 45 " --> pdb=" O GLN q 41 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N ALA q 46 " --> pdb=" O THR q 42 " (cutoff:3.500A) Processing helix chain 'q' and resid 69 through 75 Processing helix chain 'q' and resid 81 through 96 Processing helix chain 'q' and resid 101 through 121 Processing helix chain 'q' and resid 125 through 146 Proline residue: q 144 - end of helix Processing helix chain 'q' and resid 157 through 165 Processing helix chain 'q' and resid 177 through 189 Processing helix chain 'q' and resid 199 through 201 No H-bonds generated for 'chain 'q' and resid 199 through 201' Processing helix chain 'q' and resid 212 through 214 No H-bonds generated for 'chain 'q' and resid 212 through 214' Processing helix chain 'q' and resid 262 through 286 removed outlier: 4.729A pdb=" N SER q 269 " --> pdb=" O LEU q 265 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N LYS q 270 " --> pdb=" O MET q 266 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N THR q 286 " --> pdb=" O ALA q 282 " (cutoff:3.500A) Processing helix chain 'q' and resid 299 through 307 Processing helix chain 'q' and resid 318 through 328 Processing helix chain 'q' and resid 382 through 404 Processing helix chain 'q' and resid 414 through 429 removed outlier: 3.794A pdb=" N THR q 429 " --> pdb=" O SER q 425 " (cutoff:3.500A) Processing helix chain 'q' and resid 434 through 456 removed outlier: 3.803A pdb=" N PHE q 445 " --> pdb=" O PHE q 441 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLU q 446 " --> pdb=" O ALA q 442 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ALA q 447 " --> pdb=" O GLU q 443 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ILE q 448 " --> pdb=" O ALA q 444 " (cutoff:3.500A) Proline residue: q 449 - end of helix Processing helix chain 'q' and resid 460 through 473 Processing helix chain 'q' and resid 501 through 520 Processing helix chain 'z' and resid 3 through 7 Processing helix chain 'z' and resid 16 through 37 removed outlier: 3.727A pdb=" N ARG z 35 " --> pdb=" O ASP z 32 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR z 36 " --> pdb=" O VAL z 33 " (cutoff:3.500A) Processing helix chain 'z' and resid 60 through 65 Processing helix chain 'z' and resid 72 through 87 Processing helix chain 'z' and resid 92 through 112 removed outlier: 3.568A pdb=" N TYR z 109 " --> pdb=" O GLN z 105 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N GLU z 112 " --> pdb=" O LEU z 108 " (cutoff:3.500A) Processing helix chain 'z' and resid 116 through 137 Processing helix chain 'z' and resid 145 through 159 removed outlier: 4.150A pdb=" N THR z 158 " --> pdb=" O THR z 154 " (cutoff:3.500A) Processing helix chain 'z' and resid 162 through 179 removed outlier: 3.721A pdb=" N GLU z 170 " --> pdb=" O ASP z 166 " (cutoff:3.500A) Processing helix chain 'z' and resid 188 through 190 No H-bonds generated for 'chain 'z' and resid 188 through 190' Processing helix chain 'z' and resid 201 through 203 No H-bonds generated for 'chain 'z' and resid 201 through 203' Processing helix chain 'z' and resid 253 through 281 removed outlier: 4.216A pdb=" N ARG z 264 " --> pdb=" O VAL z 260 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N LYS z 265 " --> pdb=" O LYS z 261 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N PHE z 266 " --> pdb=" O ALA z 262 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ILE z 267 " --> pdb=" O GLU z 263 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ARG z 270 " --> pdb=" O PHE z 266 " (cutoff:3.500A) Processing helix chain 'z' and resid 299 through 308 removed outlier: 3.817A pdb=" N GLU z 308 " --> pdb=" O ALA z 304 " (cutoff:3.500A) Processing helix chain 'z' and resid 318 through 327 removed outlier: 4.228A pdb=" N GLU z 322 " --> pdb=" O ARG z 318 " (cutoff:3.500A) Processing helix chain 'z' and resid 341 through 343 No H-bonds generated for 'chain 'z' and resid 341 through 343' Processing helix chain 'z' and resid 381 through 403 Processing helix chain 'z' and resid 413 through 428 Proline residue: z 427 - end of helix Processing helix chain 'z' and resid 432 through 455 removed outlier: 3.686A pdb=" N ILE z 447 " --> pdb=" O LEU z 444 " (cutoff:3.500A) Proline residue: z 448 - end of helix Processing helix chain 'z' and resid 459 through 473 Processing helix chain 'z' and resid 489 through 492 No H-bonds generated for 'chain 'z' and resid 489 through 492' Processing helix chain 'z' and resid 498 through 516 Processing sheet with id= A, first strand: chain 'N' and resid 209 through 213 removed outlier: 3.519A pdb=" N GLN N 231 " --> pdb=" O LEU N 221 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N ASP N 223 " --> pdb=" O LEU N 229 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N LEU N 229 " --> pdb=" O ASP N 223 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'N' and resid 254 through 257 removed outlier: 3.647A pdb=" N MET N 264 " --> pdb=" O SER N 256 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLN N 275 " --> pdb=" O VAL N 265 " (cutoff:3.500A) removed outlier: 7.175A pdb=" N ASP N 267 " --> pdb=" O CYS N 273 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N CYS N 273 " --> pdb=" O ASP N 267 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'N' and resid 286 through 289 removed outlier: 3.662A pdb=" N GLY N 299 " --> pdb=" O SER N 286 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N TYR N 308 " --> pdb=" O PHE N 296 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 9 through 13 Processing sheet with id= E, first strand: chain 'A' and resid 180 through 182 Processing sheet with id= F, first strand: chain 'A' and resid 196 through 199 Processing sheet with id= G, first strand: chain 'A' and resid 213 through 216 Processing sheet with id= H, first strand: chain 'A' and resid 346 through 348 removed outlier: 6.495A pdb=" N VAL A 285 " --> pdb=" O ALA A 235 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N LEU A 237 " --> pdb=" O VAL A 285 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N LEU A 287 " --> pdb=" O LEU A 237 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N MET A 306 " --> pdb=" O ILE A 286 " (cutoff:3.500A) removed outlier: 8.092A pdb=" N THR A 288 " --> pdb=" O MET A 306 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N VAL A 308 " --> pdb=" O THR A 288 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'A' and resid 408 through 410 Processing sheet with id= J, first strand: chain 'A' and resid 486 through 489 removed outlier: 3.592A pdb=" N ARG A 496 " --> pdb=" O GLY A 487 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'B' and resid 17 through 19 Processing sheet with id= L, first strand: chain 'B' and resid 50 through 53 Processing sheet with id= M, first strand: chain 'B' and resid 199 through 205 removed outlier: 6.250A pdb=" N CYS B 371 " --> pdb=" O HIS B 200 " (cutoff:3.500A) removed outlier: 7.431A pdb=" N ILE B 202 " --> pdb=" O CYS B 371 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N ILE B 373 " --> pdb=" O ILE B 202 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N LYS B 204 " --> pdb=" O ILE B 373 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N LEU B 375 " --> pdb=" O LYS B 204 " (cutoff:3.500A) No H-bonds generated for sheet with id= M Processing sheet with id= N, first strand: chain 'B' and resid 218 through 220 Processing sheet with id= O, first strand: chain 'B' and resid 344 through 346 removed outlier: 3.616A pdb=" N CYS B 346 " --> pdb=" O ALA B 235 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N CYS B 289 " --> pdb=" O LEU B 238 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N ALA B 240 " --> pdb=" O CYS B 289 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ILE B 291 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N MET B 310 " --> pdb=" O PHE B 290 " (cutoff:3.500A) removed outlier: 7.745A pdb=" N ASN B 292 " --> pdb=" O MET B 310 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N ILE B 312 " --> pdb=" O ASN B 292 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'B' and resid 406 through 408 Processing sheet with id= Q, first strand: chain 'B' and resid 476 through 479 Processing sheet with id= R, first strand: chain 'D' and resid 59 through 62 Processing sheet with id= S, first strand: chain 'D' and resid 208 through 214 removed outlier: 6.851A pdb=" N VAL D 386 " --> pdb=" O LYS D 209 " (cutoff:3.500A) removed outlier: 8.191A pdb=" N VAL D 211 " --> pdb=" O VAL D 386 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N ILE D 388 " --> pdb=" O VAL D 211 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N LYS D 213 " --> pdb=" O ILE D 388 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N VAL D 390 " --> pdb=" O LYS D 213 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'D' and resid 227 through 229 Processing sheet with id= U, first strand: chain 'D' and resid 357 through 359 removed outlier: 6.721A pdb=" N VAL D 297 " --> pdb=" O GLY D 247 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N ILE D 249 " --> pdb=" O VAL D 297 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N LEU D 299 " --> pdb=" O ILE D 249 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N MET D 323 " --> pdb=" O LEU D 298 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ILE D 300 " --> pdb=" O MET D 323 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N ILE D 325 " --> pdb=" O ILE D 300 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'D' and resid 421 through 423 Processing sheet with id= W, first strand: chain 'D' and resid 491 through 494 removed outlier: 3.577A pdb=" N SER D 501 " --> pdb=" O GLY D 492 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'E' and resid 59 through 62 Processing sheet with id= Y, first strand: chain 'E' and resid 209 through 215 removed outlier: 6.762A pdb=" N VAL E 383 " --> pdb=" O LYS E 210 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N GLU E 212 " --> pdb=" O VAL E 383 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N ILE E 385 " --> pdb=" O GLU E 212 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N LYS E 214 " --> pdb=" O ILE E 385 " (cutoff:3.500A) removed outlier: 6.030A pdb=" N ILE E 387 " --> pdb=" O LYS E 214 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'E' and resid 228 through 230 Processing sheet with id= AA, first strand: chain 'E' and resid 354 through 356 removed outlier: 6.825A pdb=" N LEU E 299 " --> pdb=" O ALA E 249 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'E' and resid 418 through 420 Processing sheet with id= AC, first strand: chain 'G' and resid 15 through 17 Processing sheet with id= AD, first strand: chain 'G' and resid 48 through 51 Processing sheet with id= AE, first strand: chain 'G' and resid 185 through 187 Processing sheet with id= AF, first strand: chain 'G' and resid 199 through 205 removed outlier: 6.551A pdb=" N CYS G 372 " --> pdb=" O ARG G 200 " (cutoff:3.500A) removed outlier: 7.612A pdb=" N GLU G 202 " --> pdb=" O CYS G 372 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N ILE G 374 " --> pdb=" O GLU G 202 " (cutoff:3.500A) removed outlier: 7.204A pdb=" N ILE G 204 " --> pdb=" O ILE G 374 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N LEU G 376 " --> pdb=" O ILE G 204 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N THR G 373 " --> pdb=" O LEU G 215 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'G' and resid 238 through 241 removed outlier: 6.550A pdb=" N VAL G 289 " --> pdb=" O VAL G 239 " (cutoff:3.500A) removed outlier: 7.959A pdb=" N LEU G 241 " --> pdb=" O VAL G 289 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N ILE G 291 " --> pdb=" O LEU G 241 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N THR G 310 " --> pdb=" O VAL G 290 " (cutoff:3.500A) removed outlier: 7.892A pdb=" N THR G 292 " --> pdb=" O THR G 310 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE G 312 " --> pdb=" O THR G 292 " (cutoff:3.500A) No H-bonds generated for sheet with id= AG Processing sheet with id= AH, first strand: chain 'G' and resid 351 through 355 Processing sheet with id= AI, first strand: chain 'G' and resid 407 through 409 Processing sheet with id= AJ, first strand: chain 'G' and resid 478 through 480 Processing sheet with id= AK, first strand: chain 'H' and resid 14 through 17 Processing sheet with id= AL, first strand: chain 'H' and resid 47 through 50 Processing sheet with id= AM, first strand: chain 'H' and resid 195 through 201 removed outlier: 6.532A pdb=" N CYS H 370 " --> pdb=" O GLY H 196 " (cutoff:3.500A) removed outlier: 7.973A pdb=" N LYS H 198 " --> pdb=" O CYS H 370 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N PHE H 372 " --> pdb=" O LYS H 198 " (cutoff:3.500A) removed outlier: 7.238A pdb=" N VAL H 200 " --> pdb=" O PHE H 372 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N LEU H 374 " --> pdb=" O VAL H 200 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N THR H 371 " --> pdb=" O VAL H 211 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'H' and resid 214 through 217 Processing sheet with id= AO, first strand: chain 'H' and resid 342 through 344 removed outlier: 6.898A pdb=" N VAL H 288 " --> pdb=" O ALA H 238 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LEU H 240 " --> pdb=" O VAL H 288 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N LEU H 290 " --> pdb=" O LEU H 240 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N PHE H 309 " --> pdb=" O VAL H 289 " (cutoff:3.500A) removed outlier: 7.979A pdb=" N SER H 291 " --> pdb=" O PHE H 309 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ALA H 311 " --> pdb=" O SER H 291 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'H' and resid 405 through 407 Processing sheet with id= AQ, first strand: chain 'H' and resid 475 through 478 Processing sheet with id= AR, first strand: chain 'Q' and resid 20 through 23 Processing sheet with id= AS, first strand: chain 'Q' and resid 54 through 57 Processing sheet with id= AT, first strand: chain 'Q' and resid 202 through 206 removed outlier: 6.516A pdb=" N SER Q 373 " --> pdb=" O ARG Q 203 " (cutoff:3.500A) removed outlier: 7.748A pdb=" N CYS Q 205 " --> pdb=" O SER Q 373 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N ILE Q 375 " --> pdb=" O CYS Q 205 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'Q' and resid 220 through 223 Processing sheet with id= AV, first strand: chain 'Q' and resid 240 through 242 removed outlier: 6.066A pdb=" N MET Q 311 " --> pdb=" O VAL Q 291 " (cutoff:3.500A) removed outlier: 7.498A pdb=" N THR Q 293 " --> pdb=" O MET Q 311 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N VAL Q 313 " --> pdb=" O THR Q 293 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'Q' and resid 498 through 500 removed outlier: 3.942A pdb=" N CYS Q 149 " --> pdb=" O LEU Q 408 " (cutoff:3.500A) removed outlier: 8.489A pdb=" N VAL Q 147 " --> pdb=" O PRO Q 410 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'Q' and resid 478 through 480 Processing sheet with id= AY, first strand: chain 'Z' and resid 12 through 15 Processing sheet with id= AZ, first strand: chain 'Z' and resid 45 through 48 Processing sheet with id= BA, first strand: chain 'Z' and resid 191 through 196 removed outlier: 6.772A pdb=" N VAL Z 372 " --> pdb=" O GLU Z 192 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N MET Z 194 " --> pdb=" O VAL Z 372 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N LEU Z 374 " --> pdb=" O MET Z 194 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N MET Z 196 " --> pdb=" O LEU Z 374 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N ILE Z 376 " --> pdb=" O MET Z 196 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER Z 205 " --> pdb=" O LEU Z 375 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'Z' and resid 210 through 212 Processing sheet with id= BC, first strand: chain 'Z' and resid 345 through 347 removed outlier: 6.504A pdb=" N VAL Z 311 " --> pdb=" O VAL Z 291 " (cutoff:3.500A) removed outlier: 7.689A pdb=" N ASN Z 293 " --> pdb=" O VAL Z 311 " (cutoff:3.500A) removed outlier: 6.268A pdb=" N LEU Z 313 " --> pdb=" O ASN Z 293 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'Z' and resid 477 through 479 Processing sheet with id= BE, first strand: chain 'a' and resid 9 through 13 Processing sheet with id= BF, first strand: chain 'a' and resid 43 through 46 Processing sheet with id= BG, first strand: chain 'a' and resid 180 through 182 Processing sheet with id= BH, first strand: chain 'a' and resid 196 through 201 removed outlier: 3.769A pdb=" N GLY a 379 " --> pdb=" O ALA a 200 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'a' and resid 213 through 216 Processing sheet with id= BJ, first strand: chain 'a' and resid 346 through 348 removed outlier: 6.582A pdb=" N VAL a 285 " --> pdb=" O ALA a 235 " (cutoff:3.500A) removed outlier: 7.635A pdb=" N LEU a 237 " --> pdb=" O VAL a 285 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N LEU a 287 " --> pdb=" O LEU a 237 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N MET a 306 " --> pdb=" O ILE a 286 " (cutoff:3.500A) removed outlier: 8.102A pdb=" N THR a 288 " --> pdb=" O MET a 306 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N VAL a 308 " --> pdb=" O THR a 288 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain 'a' and resid 408 through 410 Processing sheet with id= BL, first strand: chain 'a' and resid 486 through 489 Processing sheet with id= BM, first strand: chain 'b' and resid 17 through 19 Processing sheet with id= BN, first strand: chain 'b' and resid 50 through 53 Processing sheet with id= BO, first strand: chain 'b' and resid 199 through 205 removed outlier: 6.418A pdb=" N CYS b 371 " --> pdb=" O HIS b 200 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N ILE b 202 " --> pdb=" O CYS b 371 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N ILE b 373 " --> pdb=" O ILE b 202 " (cutoff:3.500A) removed outlier: 7.069A pdb=" N LYS b 204 " --> pdb=" O ILE b 373 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N LEU b 375 " --> pdb=" O LYS b 204 " (cutoff:3.500A) No H-bonds generated for sheet with id= BO Processing sheet with id= BP, first strand: chain 'b' and resid 218 through 220 Processing sheet with id= BQ, first strand: chain 'b' and resid 344 through 346 removed outlier: 6.875A pdb=" N CYS b 289 " --> pdb=" O LEU b 238 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N ALA b 240 " --> pdb=" O CYS b 289 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ILE b 291 " --> pdb=" O ALA b 240 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N MET b 310 " --> pdb=" O PHE b 290 " (cutoff:3.500A) removed outlier: 7.332A pdb=" N ASN b 292 " --> pdb=" O MET b 310 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N ILE b 312 " --> pdb=" O ASN b 292 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'b' and resid 406 through 408 Processing sheet with id= BS, first strand: chain 'b' and resid 476 through 479 Processing sheet with id= BT, first strand: chain 'd' and resid 59 through 62 Processing sheet with id= BU, first strand: chain 'd' and resid 208 through 214 removed outlier: 6.712A pdb=" N VAL d 386 " --> pdb=" O LYS d 209 " (cutoff:3.500A) removed outlier: 7.909A pdb=" N VAL d 211 " --> pdb=" O VAL d 386 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N ILE d 388 " --> pdb=" O VAL d 211 " (cutoff:3.500A) removed outlier: 7.220A pdb=" N LYS d 213 " --> pdb=" O ILE d 388 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N VAL d 390 " --> pdb=" O LYS d 213 " (cutoff:3.500A) No H-bonds generated for sheet with id= BU Processing sheet with id= BV, first strand: chain 'd' and resid 227 through 229 removed outlier: 3.701A pdb=" N LEU d 227 " --> pdb=" O ILE d 376 " (cutoff:3.500A) Processing sheet with id= BW, first strand: chain 'd' and resid 357 through 359 removed outlier: 6.446A pdb=" N VAL d 297 " --> pdb=" O GLY d 247 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ILE d 249 " --> pdb=" O VAL d 297 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N LEU d 299 " --> pdb=" O ILE d 249 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N MET d 323 " --> pdb=" O LEU d 298 " (cutoff:3.500A) removed outlier: 7.757A pdb=" N ILE d 300 " --> pdb=" O MET d 323 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N ILE d 325 " --> pdb=" O ILE d 300 " (cutoff:3.500A) Processing sheet with id= BX, first strand: chain 'd' and resid 421 through 423 Processing sheet with id= BY, first strand: chain 'd' and resid 491 through 494 Processing sheet with id= BZ, first strand: chain 'e' and resid 26 through 29 Processing sheet with id= CA, first strand: chain 'e' and resid 59 through 62 Processing sheet with id= CB, first strand: chain 'e' and resid 209 through 215 removed outlier: 6.882A pdb=" N VAL e 383 " --> pdb=" O LYS e 210 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N GLU e 212 " --> pdb=" O VAL e 383 " (cutoff:3.500A) removed outlier: 6.028A pdb=" N ILE e 385 " --> pdb=" O GLU e 212 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N LYS e 214 " --> pdb=" O ILE e 385 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N ILE e 387 " --> pdb=" O LYS e 214 " (cutoff:3.500A) Processing sheet with id= CC, first strand: chain 'e' and resid 228 through 230 Processing sheet with id= CD, first strand: chain 'e' and resid 354 through 356 removed outlier: 7.061A pdb=" N LEU e 299 " --> pdb=" O ALA e 249 " (cutoff:3.500A) Processing sheet with id= CE, first strand: chain 'g' and resid 15 through 18 Processing sheet with id= CF, first strand: chain 'g' and resid 48 through 51 Processing sheet with id= CG, first strand: chain 'g' and resid 185 through 187 Processing sheet with id= CH, first strand: chain 'g' and resid 200 through 205 removed outlier: 3.940A pdb=" N GLY g 378 " --> pdb=" O ILE g 204 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N THR g 373 " --> pdb=" O LEU g 215 " (cutoff:3.500A) Processing sheet with id= CI, first strand: chain 'g' and resid 218 through 220 Processing sheet with id= CJ, first strand: chain 'g' and resid 238 through 241 removed outlier: 6.367A pdb=" N VAL g 289 " --> pdb=" O VAL g 239 " (cutoff:3.500A) removed outlier: 7.852A pdb=" N LEU g 241 " --> pdb=" O VAL g 289 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE g 291 " --> pdb=" O LEU g 241 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR g 310 " --> pdb=" O VAL g 290 " (cutoff:3.500A) removed outlier: 8.002A pdb=" N THR g 292 " --> pdb=" O THR g 310 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N ILE g 312 " --> pdb=" O THR g 292 " (cutoff:3.500A) No H-bonds generated for sheet with id= CJ Processing sheet with id= CK, first strand: chain 'g' and resid 407 through 409 Processing sheet with id= CL, first strand: chain 'g' and resid 478 through 480 Processing sheet with id= CM, first strand: chain 'h' and resid 14 through 17 Processing sheet with id= CN, first strand: chain 'h' and resid 47 through 50 Processing sheet with id= CO, first strand: chain 'h' and resid 195 through 201 removed outlier: 6.437A pdb=" N CYS h 370 " --> pdb=" O GLY h 196 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N LYS h 198 " --> pdb=" O CYS h 370 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N PHE h 372 " --> pdb=" O LYS h 198 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N VAL h 200 " --> pdb=" O PHE h 372 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N LEU h 374 " --> pdb=" O VAL h 200 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N THR h 371 " --> pdb=" O VAL h 211 " (cutoff:3.500A) Processing sheet with id= CP, first strand: chain 'h' and resid 214 through 217 Processing sheet with id= CQ, first strand: chain 'h' and resid 237 through 240 removed outlier: 7.120A pdb=" N VAL h 288 " --> pdb=" O ALA h 238 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N LEU h 240 " --> pdb=" O VAL h 288 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N LEU h 290 " --> pdb=" O LEU h 240 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N PHE h 309 " --> pdb=" O VAL h 289 " (cutoff:3.500A) removed outlier: 8.028A pdb=" N SER h 291 " --> pdb=" O PHE h 309 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N ALA h 311 " --> pdb=" O SER h 291 " (cutoff:3.500A) No H-bonds generated for sheet with id= CQ Processing sheet with id= CR, first strand: chain 'h' and resid 405 through 407 Processing sheet with id= CS, first strand: chain 'h' and resid 475 through 478 Processing sheet with id= CT, first strand: chain 'q' and resid 20 through 23 Processing sheet with id= CU, first strand: chain 'q' and resid 54 through 57 Processing sheet with id= CV, first strand: chain 'q' and resid 202 through 206 removed outlier: 6.676A pdb=" N SER q 373 " --> pdb=" O ARG q 203 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N CYS q 205 " --> pdb=" O SER q 373 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N ILE q 375 " --> pdb=" O CYS q 205 " (cutoff:3.500A) Processing sheet with id= CW, first strand: chain 'q' and resid 220 through 223 Processing sheet with id= CX, first strand: chain 'q' and resid 240 through 242 removed outlier: 6.115A pdb=" N MET q 311 " --> pdb=" O VAL q 291 " (cutoff:3.500A) removed outlier: 7.451A pdb=" N THR q 293 " --> pdb=" O MET q 311 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL q 313 " --> pdb=" O THR q 293 " (cutoff:3.500A) Processing sheet with id= CY, first strand: chain 'q' and resid 498 through 500 removed outlier: 3.832A pdb=" N CYS q 149 " --> pdb=" O LEU q 408 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N VAL q 147 " --> pdb=" O PRO q 410 " (cutoff:3.500A) Processing sheet with id= CZ, first strand: chain 'q' and resid 478 through 480 Processing sheet with id= DA, first strand: chain 'z' and resid 12 through 15 removed outlier: 3.549A pdb=" N GLU z 12 " --> pdb=" O ARG z 523 " (cutoff:3.500A) Processing sheet with id= DB, first strand: chain 'z' and resid 45 through 48 Processing sheet with id= DC, first strand: chain 'z' and resid 191 through 196 removed outlier: 6.774A pdb=" N VAL z 372 " --> pdb=" O GLU z 192 " (cutoff:3.500A) removed outlier: 7.890A pdb=" N MET z 194 " --> pdb=" O VAL z 372 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU z 374 " --> pdb=" O MET z 194 " (cutoff:3.500A) removed outlier: 7.144A pdb=" N MET z 196 " --> pdb=" O LEU z 374 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N ILE z 376 " --> pdb=" O MET z 196 " (cutoff:3.500A) Processing sheet with id= DD, first strand: chain 'z' and resid 210 through 212 Processing sheet with id= DE, first strand: chain 'z' and resid 345 through 347 Processing sheet with id= DF, first strand: chain 'z' and resid 477 through 479 3427 hydrogen bonds defined for protein. 8838 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 24.03 Time building geometry restraints manager: 23.82 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: 22277 1.34 - 1.46: 10957 1.46 - 1.58: 32926 1.58 - 1.69: 48 1.69 - 1.81: 724 Bond restraints: 66932 Sorted by residual: bond pdb=" F2 AF3 Z 603 " pdb="AL AF3 Z 603 " ideal model delta sigma weight residual 1.637 1.799 -0.162 2.00e-02 2.50e+03 6.53e+01 bond pdb=" F2 AF3 z 603 " pdb="AL AF3 z 603 " ideal model delta sigma weight residual 1.637 1.798 -0.161 2.00e-02 2.50e+03 6.51e+01 bond pdb=" F2 AF3 G 603 " pdb="AL AF3 G 603 " ideal model delta sigma weight residual 1.637 1.798 -0.161 2.00e-02 2.50e+03 6.49e+01 bond pdb=" F2 AF3 g 603 " pdb="AL AF3 g 603 " ideal model delta sigma weight residual 1.637 1.797 -0.160 2.00e-02 2.50e+03 6.38e+01 bond pdb=" F2 AF3 A 603 " pdb="AL AF3 A 603 " ideal model delta sigma weight residual 1.637 1.795 -0.158 2.00e-02 2.50e+03 6.24e+01 ... (remaining 66927 not shown) Histogram of bond angle deviations from ideal: 98.75 - 106.28: 1440 106.28 - 113.80: 40392 113.80 - 121.32: 32538 121.32 - 128.84: 15725 128.84 - 136.36: 291 Bond angle restraints: 90386 Sorted by residual: angle pdb=" C THR N 195 " pdb=" CA THR N 195 " pdb=" CB THR N 195 " ideal model delta sigma weight residual 116.54 110.55 5.99 1.15e+00 7.56e-01 2.71e+01 angle pdb=" CA THR N 195 " pdb=" C THR N 195 " pdb=" N ASN N 196 " ideal model delta sigma weight residual 119.52 116.88 2.64 7.90e-01 1.60e+00 1.11e+01 angle pdb=" N GLY q 209 " pdb=" CA GLY q 209 " pdb=" C GLY q 209 " ideal model delta sigma weight residual 113.18 120.74 -7.56 2.37e+00 1.78e-01 1.02e+01 angle pdb=" C THR Z 158 " pdb=" N LYS Z 159 " pdb=" CA LYS Z 159 " ideal model delta sigma weight residual 122.09 116.39 5.70 1.79e+00 3.12e-01 1.01e+01 angle pdb=" N GLY Q 209 " pdb=" CA GLY Q 209 " pdb=" C GLY Q 209 " ideal model delta sigma weight residual 113.18 120.60 -7.42 2.37e+00 1.78e-01 9.80e+00 ... (remaining 90381 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.78: 40729 35.78 - 71.57: 587 71.57 - 107.35: 50 107.35 - 143.14: 10 143.14 - 178.92: 6 Dihedral angle restraints: 41382 sinusoidal: 16637 harmonic: 24745 Sorted by residual: dihedral pdb=" O2A ADP z 601 " pdb=" O3A ADP z 601 " pdb=" PA ADP z 601 " pdb=" PB ADP z 601 " ideal model delta sinusoidal sigma weight residual 300.00 121.08 178.92 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" O2A ADP B 601 " pdb=" O3A ADP B 601 " pdb=" PA ADP B 601 " pdb=" PB ADP B 601 " ideal model delta sinusoidal sigma weight residual -60.00 114.33 -174.33 1 2.00e+01 2.50e-03 4.79e+01 dihedral pdb=" O2A ADP q 601 " pdb=" O3A ADP q 601 " pdb=" PA ADP q 601 " pdb=" PB ADP q 601 " ideal model delta sinusoidal sigma weight residual 300.00 127.67 172.33 1 2.00e+01 2.50e-03 4.78e+01 ... (remaining 41379 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 6744 0.031 - 0.062: 2603 0.062 - 0.093: 821 0.093 - 0.124: 559 0.124 - 0.155: 45 Chirality restraints: 10772 Sorted by residual: chirality pdb=" CA GLU b 139 " pdb=" N GLU b 139 " pdb=" C GLU b 139 " pdb=" CB GLU b 139 " both_signs ideal model delta sigma weight residual False 2.51 2.36 0.16 2.00e-01 2.50e+01 6.01e-01 chirality pdb=" CB ILE G 363 " pdb=" CA ILE G 363 " pdb=" CG1 ILE G 363 " pdb=" CG2 ILE G 363 " both_signs ideal model delta sigma weight residual False 2.64 2.80 -0.15 2.00e-01 2.50e+01 5.77e-01 chirality pdb=" CA PRO H 428 " pdb=" N PRO H 428 " pdb=" C PRO H 428 " pdb=" CB PRO H 428 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.73e-01 ... (remaining 10769 not shown) Planarity restraints: 11537 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C CYS e 440 " 0.034 5.00e-02 4.00e+02 5.26e-02 4.43e+00 pdb=" N PRO e 441 " -0.091 5.00e-02 4.00e+02 pdb=" CA PRO e 441 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO e 441 " 0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ASP a 47 " -0.008 2.00e-02 2.50e+03 1.68e-02 2.83e+00 pdb=" C ASP a 47 " 0.029 2.00e-02 2.50e+03 pdb=" O ASP a 47 " -0.011 2.00e-02 2.50e+03 pdb=" N ASP a 48 " -0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP g 52 " 0.027 5.00e-02 4.00e+02 4.05e-02 2.62e+00 pdb=" N PRO g 53 " -0.070 5.00e-02 4.00e+02 pdb=" CA PRO g 53 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO g 53 " 0.023 5.00e-02 4.00e+02 ... (remaining 11534 not shown) Histogram of nonbonded interaction distances: 1.88 - 2.48: 472 2.48 - 3.09: 47772 3.09 - 3.69: 100102 3.69 - 4.30: 151846 4.30 - 4.90: 255721 Nonbonded interactions: 555913 Sorted by model distance: nonbonded pdb="MG MG E 602 " pdb=" F1 AF3 E 603 " model vdw 1.875 2.120 nonbonded pdb="MG MG e 602 " pdb=" F1 AF3 e 603 " model vdw 1.894 2.120 nonbonded pdb="MG MG B 602 " pdb=" F1 AF3 B 603 " model vdw 1.915 2.120 nonbonded pdb="MG MG h 602 " pdb=" F1 AF3 h 603 " model vdw 1.930 2.120 nonbonded pdb=" O2A ADP G 601 " pdb="MG MG G 602 " model vdw 1.935 2.170 ... (remaining 555908 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 4 through 535 or resid 601 through 603)) selection = chain 'a' } ncs_group { reference = (chain 'B' and (resid 2 through 526 or resid 601 through 603)) selection = chain 'b' } ncs_group { reference = (chain 'D' and ((resid 19 and (name N or name CA or name C or name O or name CB \ )) or resid 20 through 538 or resid 601 through 603)) selection = chain 'd' } ncs_group { reference = (chain 'E' and (resid 2 through 8 or resid 10 through 536 or resid 601 through 6 \ 03)) selection = (chain 'e' and (resid 2 through 8 or resid 10 through 536 or resid 601 through 6 \ 03)) } ncs_group { reference = (chain 'G' and (resid 5 through 528 or resid 601 through 603)) selection = (chain 'g' and (resid 5 through 528 or resid 601 through 603)) } ncs_group { reference = (chain 'H' and (resid 1 through 525 or resid 601 through 603)) selection = chain 'h' } ncs_group { reference = (chain 'Q' and (resid 2 through 534 or resid 601 through 603)) selection = chain 'q' } ncs_group { reference = chain 'Z' selection = (chain 'z' and (resid 2 through 526 or resid 601 through 603)) } 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=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.580 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.060 Extract box with map and model: 8.150 Check model and map are aligned: 0.710 Set scattering table: 0.470 Process input model: 139.640 Find NCS groups from input model: 6.310 Set up NCS constraints: 0.570 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:10.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 168.220 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8705 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.162 66932 Z= 0.358 Angle : 0.563 10.731 90386 Z= 0.276 Chirality : 0.042 0.155 10772 Planarity : 0.003 0.055 11537 Dihedral : 14.082 178.919 25358 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.56 % Favored : 96.44 % Rotamer: Outliers : 0.00 % Allowed : 0.17 % Favored : 99.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.64 (0.09), residues: 8566 helix: 2.38 (0.08), residues: 4363 sheet: 0.25 (0.16), residues: 1167 loop : -0.49 (0.11), residues: 3036 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP Q 319 HIS 0.011 0.001 HIS z 161 PHE 0.021 0.001 PHE z 289 TYR 0.022 0.001 TYR q 468 ARG 0.008 0.000 ARG H 524 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 543 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 543 time to evaluate : 5.849 Fit side-chains REVERT: D 63 ASP cc_start: 0.8473 (m-30) cc_final: 0.8242 (m-30) REVERT: E 468 MET cc_start: 0.8638 (mtm) cc_final: 0.8171 (mtp) REVERT: H 70 ASP cc_start: 0.7794 (t70) cc_final: 0.7327 (t70) REVERT: Z 415 GLU cc_start: 0.8227 (mp0) cc_final: 0.7974 (mp0) REVERT: a 106 GLU cc_start: 0.8423 (tp30) cc_final: 0.8002 (tp30) REVERT: a 388 MET cc_start: 0.9398 (mtp) cc_final: 0.9094 (ttm) REVERT: a 462 ASP cc_start: 0.8269 (m-30) cc_final: 0.7967 (m-30) REVERT: a 492 ASN cc_start: 0.8815 (m110) cc_final: 0.8615 (m110) REVERT: b 53 LEU cc_start: 0.9408 (tp) cc_final: 0.9182 (tm) REVERT: b 353 MET cc_start: 0.8920 (tpt) cc_final: 0.8674 (tpt) REVERT: g 17 GLU cc_start: 0.7680 (tp30) cc_final: 0.7425 (tp30) REVERT: g 18 SER cc_start: 0.9204 (p) cc_final: 0.8635 (p) REVERT: g 395 MET cc_start: 0.9496 (mtm) cc_final: 0.9244 (mtm) REVERT: q 443 GLU cc_start: 0.8501 (tt0) cc_final: 0.8045 (tt0) outliers start: 0 outliers final: 1 residues processed: 543 average time/residue: 1.6289 time to fit residues: 1130.6136 Evaluate side-chains 432 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 431 time to evaluate : 5.861 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 519 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 852 random chunks: chunk 719 optimal weight: 7.9990 chunk 645 optimal weight: 3.9990 chunk 358 optimal weight: 8.9990 chunk 220 optimal weight: 2.9990 chunk 435 optimal weight: 9.9990 chunk 345 optimal weight: 3.9990 chunk 667 optimal weight: 0.0980 chunk 258 optimal weight: 4.9990 chunk 406 optimal weight: 4.9990 chunk 497 optimal weight: 3.9990 chunk 773 optimal weight: 2.9990 overall best weight: 2.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 482 ASN D 178 GLN E 298 ASN Z 161 HIS ** a 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 269 HIS d 468 ASN e 191 ASN g 73 GLN g 526 HIS q 41 GLN z 161 HIS z 382 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8709 moved from start: 0.0525 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 66932 Z= 0.264 Angle : 0.557 7.792 90386 Z= 0.279 Chirality : 0.042 0.159 10772 Planarity : 0.004 0.053 11537 Dihedral : 7.514 177.823 9306 Min Nonbonded Distance : 1.825 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % Rotamer: Outliers : 0.75 % Allowed : 5.64 % Favored : 93.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.43 (0.09), residues: 8566 helix: 2.12 (0.08), residues: 4378 sheet: 0.25 (0.16), residues: 1146 loop : -0.49 (0.11), residues: 3042 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP Q 319 HIS 0.010 0.001 HIS z 161 PHE 0.026 0.001 PHE B 252 TYR 0.019 0.001 TYR N 174 ARG 0.009 0.000 ARG h 524 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 505 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 451 time to evaluate : 5.836 Fit side-chains revert: symmetry clash REVERT: A 189 ARG cc_start: 0.8096 (ptm160) cc_final: 0.7850 (ttp80) REVERT: A 386 ASP cc_start: 0.8840 (m-30) cc_final: 0.8631 (m-30) REVERT: D 63 ASP cc_start: 0.8495 (m-30) cc_final: 0.8241 (m-30) REVERT: E 468 MET cc_start: 0.8665 (mtm) cc_final: 0.8171 (mtp) REVERT: H 70 ASP cc_start: 0.7739 (t70) cc_final: 0.7521 (t70) REVERT: H 324 MET cc_start: 0.8920 (mmm) cc_final: 0.8577 (mmm) REVERT: Z 415 GLU cc_start: 0.8245 (mp0) cc_final: 0.8023 (mp0) REVERT: a 106 GLU cc_start: 0.8552 (tp30) cc_final: 0.8040 (tp30) REVERT: a 462 ASP cc_start: 0.8309 (m-30) cc_final: 0.7974 (m-30) REVERT: b 445 MET cc_start: 0.8746 (tpp) cc_final: 0.8543 (mmm) REVERT: g 18 SER cc_start: 0.9214 (p) cc_final: 0.8663 (t) REVERT: g 395 MET cc_start: 0.9518 (mtm) cc_final: 0.9276 (mtm) REVERT: h 356 GLU cc_start: 0.8481 (OUTLIER) cc_final: 0.8098 (mt-10) REVERT: q 443 GLU cc_start: 0.8514 (tt0) cc_final: 0.8059 (tt0) REVERT: z 244 VAL cc_start: 0.8370 (OUTLIER) cc_final: 0.8040 (t) outliers start: 54 outliers final: 20 residues processed: 471 average time/residue: 1.5285 time to fit residues: 931.5021 Evaluate side-chains 448 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 426 time to evaluate : 5.697 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 LEU Chi-restraints excluded: chain A residue 147 CYS Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 39 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 353 MET Chi-restraints excluded: chain D residue 311 ASP Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 493 CYS Chi-restraints excluded: chain H residue 521 LYS Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain a residue 51 ASP Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain d residue 311 ASP Chi-restraints excluded: chain d residue 513 LEU Chi-restraints excluded: chain h residue 31 VAL Chi-restraints excluded: chain h residue 356 GLU Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 266 MET Chi-restraints excluded: chain z residue 4 VAL Chi-restraints excluded: chain z residue 244 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 852 random chunks: chunk 429 optimal weight: 3.9990 chunk 240 optimal weight: 0.7980 chunk 643 optimal weight: 10.0000 chunk 526 optimal weight: 10.0000 chunk 213 optimal weight: 2.9990 chunk 775 optimal weight: 9.9990 chunk 837 optimal weight: 7.9990 chunk 690 optimal weight: 10.0000 chunk 768 optimal weight: 9.9990 chunk 264 optimal weight: 10.0000 chunk 621 optimal weight: 5.9990 overall best weight: 4.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 288 ASN B 380 GLN E 445 GLN Z 161 HIS a 30 ASN ** a 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 253 GLN q 41 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8734 moved from start: 0.0786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.049 66932 Z= 0.378 Angle : 0.590 9.573 90386 Z= 0.293 Chirality : 0.043 0.178 10772 Planarity : 0.004 0.053 11537 Dihedral : 7.374 172.914 9304 Min Nonbonded Distance : 1.779 Molprobity Statistics. All-atom Clashscore : 7.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.77 % Favored : 96.23 % Rotamer: Outliers : 0.96 % Allowed : 8.01 % Favored : 91.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.09), residues: 8566 helix: 1.97 (0.08), residues: 4354 sheet: 0.15 (0.16), residues: 1141 loop : -0.52 (0.11), residues: 3071 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP Q 319 HIS 0.011 0.001 HIS Z 161 PHE 0.027 0.001 PHE B 252 TYR 0.018 0.001 TYR N 174 ARG 0.005 0.000 ARG E 24 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 516 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 447 time to evaluate : 7.267 Fit side-chains revert: symmetry clash REVERT: N 209 GLN cc_start: 0.8444 (mm110) cc_final: 0.8238 (mm-40) REVERT: A 189 ARG cc_start: 0.8074 (ptm160) cc_final: 0.7824 (ttp80) REVERT: A 230 VAL cc_start: 0.8432 (OUTLIER) cc_final: 0.8006 (t) REVERT: A 349 GLU cc_start: 0.8050 (tt0) cc_final: 0.7771 (tp30) REVERT: D 63 ASP cc_start: 0.8454 (m-30) cc_final: 0.8123 (m-30) REVERT: H 70 ASP cc_start: 0.7748 (t70) cc_final: 0.7419 (t70) REVERT: H 324 MET cc_start: 0.8902 (mmm) cc_final: 0.8583 (mmm) REVERT: Z 415 GLU cc_start: 0.8260 (mp0) cc_final: 0.7957 (mp0) REVERT: a 51 ASP cc_start: 0.8667 (OUTLIER) cc_final: 0.8440 (t70) REVERT: a 106 GLU cc_start: 0.8593 (tp30) cc_final: 0.8129 (tp30) REVERT: a 156 MET cc_start: 0.8894 (OUTLIER) cc_final: 0.8340 (mtm) REVERT: a 388 MET cc_start: 0.9422 (mtp) cc_final: 0.9123 (ttm) REVERT: a 462 ASP cc_start: 0.8351 (m-30) cc_final: 0.7975 (m-30) REVERT: b 77 ASP cc_start: 0.8501 (OUTLIER) cc_final: 0.8248 (p0) REVERT: d 446 MET cc_start: 0.8096 (mtt) cc_final: 0.7764 (mtp) REVERT: g 395 MET cc_start: 0.9551 (mtm) cc_final: 0.9288 (mtm) REVERT: h 81 ASP cc_start: 0.8333 (m-30) cc_final: 0.7894 (m-30) REVERT: h 356 GLU cc_start: 0.8514 (OUTLIER) cc_final: 0.8023 (mt-10) REVERT: q 249 MET cc_start: 0.8739 (OUTLIER) cc_final: 0.8408 (pmt) REVERT: q 443 GLU cc_start: 0.8557 (tt0) cc_final: 0.8088 (tt0) outliers start: 69 outliers final: 22 residues processed: 481 average time/residue: 1.5235 time to fit residues: 951.7409 Evaluate side-chains 460 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 432 time to evaluate : 5.744 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 39 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain E residue 443 LEU Chi-restraints excluded: chain E residue 493 CYS Chi-restraints excluded: chain G residue 350 LEU Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 184 MET Chi-restraints excluded: chain H residue 521 LYS Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain a residue 51 ASP Chi-restraints excluded: chain a residue 156 MET Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 77 ASP Chi-restraints excluded: chain b residue 488 MET Chi-restraints excluded: chain d residue 232 LYS Chi-restraints excluded: chain d residue 311 ASP Chi-restraints excluded: chain d residue 513 LEU Chi-restraints excluded: chain h residue 31 VAL Chi-restraints excluded: chain h residue 356 GLU Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 249 MET Chi-restraints excluded: chain q residue 266 MET Chi-restraints excluded: chain z residue 4 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 852 random chunks: chunk 765 optimal weight: 0.0470 chunk 582 optimal weight: 0.7980 chunk 402 optimal weight: 0.0870 chunk 85 optimal weight: 9.9990 chunk 369 optimal weight: 6.9990 chunk 520 optimal weight: 9.9990 chunk 777 optimal weight: 1.9990 chunk 823 optimal weight: 1.9990 chunk 406 optimal weight: 8.9990 chunk 737 optimal weight: 0.0980 chunk 221 optimal weight: 2.9990 overall best weight: 0.6058 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 227 ASN a 205 GLN q 41 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8680 moved from start: 0.0950 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 66932 Z= 0.130 Angle : 0.511 9.976 90386 Z= 0.252 Chirality : 0.040 0.167 10772 Planarity : 0.003 0.053 11537 Dihedral : 6.991 173.392 9304 Min Nonbonded Distance : 1.869 Molprobity Statistics. All-atom Clashscore : 6.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 0.96 % Allowed : 9.17 % Favored : 89.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.38 (0.09), residues: 8566 helix: 2.09 (0.08), residues: 4351 sheet: 0.12 (0.16), residues: 1147 loop : -0.45 (0.11), residues: 3068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP Q 319 HIS 0.003 0.000 HIS Z 161 PHE 0.019 0.001 PHE B 252 TYR 0.017 0.001 TYR N 174 ARG 0.007 0.000 ARG E 24 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 558 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 489 time to evaluate : 5.821 Fit side-chains revert: symmetry clash REVERT: N 209 GLN cc_start: 0.8402 (mm110) cc_final: 0.7956 (mm-40) REVERT: N 233 PHE cc_start: 0.8843 (m-80) cc_final: 0.8635 (m-80) REVERT: A 189 ARG cc_start: 0.8068 (ptm160) cc_final: 0.7867 (ttp80) REVERT: A 349 GLU cc_start: 0.7985 (tt0) cc_final: 0.7729 (tp30) REVERT: B 414 GLU cc_start: 0.8515 (mp0) cc_final: 0.8118 (mp0) REVERT: D 63 ASP cc_start: 0.8427 (m-30) cc_final: 0.8145 (m-30) REVERT: E 91 MET cc_start: 0.9278 (OUTLIER) cc_final: 0.9035 (mmp) REVERT: E 231 ASP cc_start: 0.8846 (t0) cc_final: 0.8642 (t0) REVERT: E 468 MET cc_start: 0.8640 (mtm) cc_final: 0.8302 (mtp) REVERT: H 2 MET cc_start: 0.8459 (mmt) cc_final: 0.8238 (mmp) REVERT: H 7 ILE cc_start: 0.8709 (OUTLIER) cc_final: 0.8397 (pp) REVERT: H 70 ASP cc_start: 0.7668 (t70) cc_final: 0.7187 (t70) REVERT: H 324 MET cc_start: 0.8863 (mmm) cc_final: 0.8503 (mmm) REVERT: Z 415 GLU cc_start: 0.8309 (mp0) cc_final: 0.8049 (mp0) REVERT: a 106 GLU cc_start: 0.8564 (tp30) cc_final: 0.8225 (tp30) REVERT: a 156 MET cc_start: 0.8647 (OUTLIER) cc_final: 0.8168 (mtm) REVERT: a 462 ASP cc_start: 0.8311 (m-30) cc_final: 0.7954 (m-30) REVERT: b 445 MET cc_start: 0.8667 (tpp) cc_final: 0.8412 (mmm) REVERT: d 446 MET cc_start: 0.8013 (mtt) cc_final: 0.7763 (mtp) REVERT: d 513 LEU cc_start: 0.9216 (OUTLIER) cc_final: 0.8938 (tt) REVERT: e 446 TYR cc_start: 0.9070 (m-80) cc_final: 0.8867 (m-80) REVERT: g 52 ASP cc_start: 0.8307 (t0) cc_final: 0.8064 (t70) REVERT: g 395 MET cc_start: 0.9528 (mtm) cc_final: 0.9243 (mtm) REVERT: h 14 ASP cc_start: 0.8407 (t0) cc_final: 0.8076 (t0) REVERT: h 81 ASP cc_start: 0.8287 (m-30) cc_final: 0.7838 (m-30) REVERT: h 356 GLU cc_start: 0.8501 (OUTLIER) cc_final: 0.8076 (mt-10) REVERT: q 249 MET cc_start: 0.8780 (OUTLIER) cc_final: 0.8557 (pmt) REVERT: q 443 GLU cc_start: 0.8538 (tt0) cc_final: 0.8070 (tt0) REVERT: z 244 VAL cc_start: 0.8275 (OUTLIER) cc_final: 0.7944 (t) outliers start: 69 outliers final: 21 residues processed: 523 average time/residue: 1.4795 time to fit residues: 1010.5582 Evaluate side-chains 486 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 458 time to evaluate : 5.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 147 CYS Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 39 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain D residue 311 ASP Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 91 MET Chi-restraints excluded: chain H residue 7 ILE Chi-restraints excluded: chain H residue 184 MET Chi-restraints excluded: chain a residue 156 MET Chi-restraints excluded: chain a residue 166 ASP Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 488 MET Chi-restraints excluded: chain d residue 224 VAL Chi-restraints excluded: chain d residue 232 LYS Chi-restraints excluded: chain d residue 397 VAL Chi-restraints excluded: chain d residue 513 LEU Chi-restraints excluded: chain h residue 356 GLU Chi-restraints excluded: chain h residue 497 MET Chi-restraints excluded: chain q residue 249 MET Chi-restraints excluded: chain q residue 312 LEU Chi-restraints excluded: chain z residue 4 VAL Chi-restraints excluded: chain z residue 137 VAL Chi-restraints excluded: chain z residue 143 MET Chi-restraints excluded: chain z residue 244 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 852 random chunks: chunk 685 optimal weight: 0.3980 chunk 467 optimal weight: 9.9990 chunk 11 optimal weight: 30.0000 chunk 613 optimal weight: 0.0980 chunk 339 optimal weight: 4.9990 chunk 702 optimal weight: 2.9990 chunk 569 optimal weight: 9.9990 chunk 0 optimal weight: 50.0000 chunk 420 optimal weight: 3.9990 chunk 739 optimal weight: 2.9990 chunk 207 optimal weight: 10.0000 overall best weight: 2.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN ** A 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 161 HIS q 41 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8697 moved from start: 0.0950 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 66932 Z= 0.208 Angle : 0.522 10.570 90386 Z= 0.255 Chirality : 0.040 0.149 10772 Planarity : 0.003 0.053 11537 Dihedral : 6.785 175.641 9304 Min Nonbonded Distance : 1.824 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % Rotamer: Outliers : 1.09 % Allowed : 9.95 % Favored : 88.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.39 (0.09), residues: 8566 helix: 2.08 (0.08), residues: 4359 sheet: 0.14 (0.16), residues: 1155 loop : -0.44 (0.11), residues: 3052 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP Q 319 HIS 0.009 0.001 HIS Z 161 PHE 0.025 0.001 PHE B 252 TYR 0.017 0.001 TYR N 174 ARG 0.008 0.000 ARG E 24 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 532 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 454 time to evaluate : 5.833 Fit side-chains revert: symmetry clash REVERT: N 209 GLN cc_start: 0.8442 (mm110) cc_final: 0.8182 (mm-40) REVERT: A 156 MET cc_start: 0.8903 (mmt) cc_final: 0.8634 (mtp) REVERT: A 189 ARG cc_start: 0.8098 (ptm160) cc_final: 0.7886 (ttp80) REVERT: A 230 VAL cc_start: 0.8573 (OUTLIER) cc_final: 0.8187 (t) REVERT: A 349 GLU cc_start: 0.7983 (tt0) cc_final: 0.7748 (tp30) REVERT: B 414 GLU cc_start: 0.8510 (mp0) cc_final: 0.8114 (mp0) REVERT: D 63 ASP cc_start: 0.8456 (m-30) cc_final: 0.8197 (m-30) REVERT: E 468 MET cc_start: 0.8668 (mtm) cc_final: 0.8313 (mtp) REVERT: H 7 ILE cc_start: 0.8627 (OUTLIER) cc_final: 0.8296 (pp) REVERT: H 70 ASP cc_start: 0.7600 (t70) cc_final: 0.7323 (t70) REVERT: H 324 MET cc_start: 0.8872 (mmm) cc_final: 0.8525 (mmm) REVERT: Z 415 GLU cc_start: 0.8287 (mp0) cc_final: 0.8012 (mp0) REVERT: a 106 GLU cc_start: 0.8568 (tp30) cc_final: 0.8217 (tp30) REVERT: a 156 MET cc_start: 0.8702 (OUTLIER) cc_final: 0.8202 (mtm) REVERT: a 462 ASP cc_start: 0.8314 (m-30) cc_final: 0.7939 (m-30) REVERT: b 77 ASP cc_start: 0.8429 (OUTLIER) cc_final: 0.8212 (p0) REVERT: b 445 MET cc_start: 0.8687 (tpp) cc_final: 0.8434 (mmm) REVERT: d 446 MET cc_start: 0.8074 (mtt) cc_final: 0.7840 (mtp) REVERT: d 513 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.8987 (tt) REVERT: e 526 MET cc_start: 0.8973 (OUTLIER) cc_final: 0.8522 (ttm) REVERT: g 395 MET cc_start: 0.9542 (mtm) cc_final: 0.9278 (mtm) REVERT: h 14 ASP cc_start: 0.8437 (t0) cc_final: 0.8224 (t0) REVERT: h 81 ASP cc_start: 0.8290 (m-30) cc_final: 0.7847 (m-30) REVERT: h 356 GLU cc_start: 0.8494 (OUTLIER) cc_final: 0.8104 (mt-10) REVERT: q 443 GLU cc_start: 0.8551 (tt0) cc_final: 0.8085 (tt0) REVERT: z 244 VAL cc_start: 0.8275 (OUTLIER) cc_final: 0.7945 (t) REVERT: z 337 ASP cc_start: 0.8185 (m-30) cc_final: 0.7964 (m-30) outliers start: 78 outliers final: 36 residues processed: 500 average time/residue: 1.4717 time to fit residues: 959.6671 Evaluate side-chains 482 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 438 time to evaluate : 5.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 218 THR Chi-restraints excluded: chain A residue 147 CYS Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 39 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain D residue 260 MET Chi-restraints excluded: chain D residue 311 ASP Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 322 VAL Chi-restraints excluded: chain E residue 443 LEU Chi-restraints excluded: chain E residue 493 CYS Chi-restraints excluded: chain H residue 7 ILE Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 137 VAL Chi-restraints excluded: chain a residue 156 MET Chi-restraints excluded: chain a residue 166 ASP Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 77 ASP Chi-restraints excluded: chain d residue 224 VAL Chi-restraints excluded: chain d residue 232 LYS Chi-restraints excluded: chain d residue 311 ASP Chi-restraints excluded: chain d residue 397 VAL Chi-restraints excluded: chain d residue 513 LEU Chi-restraints excluded: chain e residue 526 MET Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 57 THR Chi-restraints excluded: chain h residue 356 GLU Chi-restraints excluded: chain h residue 497 MET Chi-restraints excluded: chain q residue 55 MET Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 316 ASN Chi-restraints excluded: chain z residue 4 VAL Chi-restraints excluded: chain z residue 137 VAL Chi-restraints excluded: chain z residue 143 MET Chi-restraints excluded: chain z residue 244 VAL Chi-restraints excluded: chain z residue 289 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 852 random chunks: chunk 277 optimal weight: 0.9980 chunk 741 optimal weight: 10.0000 chunk 162 optimal weight: 7.9990 chunk 483 optimal weight: 7.9990 chunk 203 optimal weight: 1.9990 chunk 824 optimal weight: 0.1980 chunk 684 optimal weight: 6.9990 chunk 381 optimal weight: 3.9990 chunk 68 optimal weight: 3.9990 chunk 272 optimal weight: 10.0000 chunk 432 optimal weight: 10.0000 overall best weight: 2.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 161 HIS g 28 ASN ** g 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 41 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8700 moved from start: 0.0988 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 66932 Z= 0.215 Angle : 0.527 11.013 90386 Z= 0.257 Chirality : 0.041 0.148 10772 Planarity : 0.003 0.054 11537 Dihedral : 6.607 176.455 9304 Min Nonbonded Distance : 1.847 Molprobity Statistics. All-atom Clashscore : 6.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.42 % Favored : 96.58 % Rotamer: Outliers : 1.21 % Allowed : 10.41 % Favored : 88.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.40 (0.09), residues: 8566 helix: 2.09 (0.08), residues: 4358 sheet: 0.16 (0.16), residues: 1155 loop : -0.44 (0.11), residues: 3053 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP Q 319 HIS 0.009 0.001 HIS Z 161 PHE 0.026 0.001 PHE B 252 TYR 0.017 0.001 TYR b 456 ARG 0.010 0.000 ARG E 24 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 538 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 451 time to evaluate : 5.829 Fit side-chains revert: symmetry clash REVERT: N 209 GLN cc_start: 0.8460 (mm110) cc_final: 0.7986 (mm-40) REVERT: A 189 ARG cc_start: 0.8094 (ptm160) cc_final: 0.7853 (ttp80) REVERT: A 230 VAL cc_start: 0.8586 (OUTLIER) cc_final: 0.8189 (t) REVERT: A 349 GLU cc_start: 0.7955 (tt0) cc_final: 0.7733 (tp30) REVERT: B 414 GLU cc_start: 0.8501 (mp0) cc_final: 0.8151 (mp0) REVERT: D 63 ASP cc_start: 0.8462 (m-30) cc_final: 0.8201 (m-30) REVERT: E 468 MET cc_start: 0.8678 (mtm) cc_final: 0.8291 (mtp) REVERT: H 7 ILE cc_start: 0.8643 (OUTLIER) cc_final: 0.8340 (pp) REVERT: H 70 ASP cc_start: 0.7665 (t70) cc_final: 0.7343 (t70) REVERT: H 324 MET cc_start: 0.8859 (mmm) cc_final: 0.8520 (mmm) REVERT: Z 415 GLU cc_start: 0.8321 (mp0) cc_final: 0.7906 (mp0) REVERT: a 106 GLU cc_start: 0.8576 (tp30) cc_final: 0.8162 (tp30) REVERT: a 156 MET cc_start: 0.8696 (OUTLIER) cc_final: 0.8192 (mtm) REVERT: a 462 ASP cc_start: 0.8319 (m-30) cc_final: 0.7937 (m-30) REVERT: b 77 ASP cc_start: 0.8437 (OUTLIER) cc_final: 0.8228 (p0) REVERT: b 445 MET cc_start: 0.8694 (tpp) cc_final: 0.8438 (mmm) REVERT: d 458 MET cc_start: 0.9114 (mmm) cc_final: 0.8900 (mmp) REVERT: d 513 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.8977 (tt) REVERT: g 54 MET cc_start: 0.8409 (mpp) cc_final: 0.7997 (mpp) REVERT: g 182 MET cc_start: 0.8823 (OUTLIER) cc_final: 0.7944 (ppp) REVERT: g 395 MET cc_start: 0.9536 (mtm) cc_final: 0.9271 (mtm) REVERT: h 14 ASP cc_start: 0.8492 (t0) cc_final: 0.8263 (t0) REVERT: h 81 ASP cc_start: 0.8283 (m-30) cc_final: 0.7835 (m-30) REVERT: h 356 GLU cc_start: 0.8495 (OUTLIER) cc_final: 0.8088 (mt-10) REVERT: q 249 MET cc_start: 0.8673 (OUTLIER) cc_final: 0.8153 (pmt) REVERT: q 443 GLU cc_start: 0.8553 (tt0) cc_final: 0.8086 (tt0) REVERT: z 244 VAL cc_start: 0.8248 (OUTLIER) cc_final: 0.7904 (t) REVERT: z 337 ASP cc_start: 0.8196 (m-30) cc_final: 0.7965 (m-30) outliers start: 87 outliers final: 41 residues processed: 498 average time/residue: 1.4682 time to fit residues: 958.0170 Evaluate side-chains 490 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 440 time to evaluate : 5.689 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 218 THR Chi-restraints excluded: chain N residue 224 VAL Chi-restraints excluded: chain A residue 147 CYS Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 39 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 488 MET Chi-restraints excluded: chain D residue 397 VAL Chi-restraints excluded: chain E residue 322 VAL Chi-restraints excluded: chain H residue 7 ILE Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 521 LYS Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 208 LEU Chi-restraints excluded: chain Q residue 482 ILE Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 137 VAL Chi-restraints excluded: chain a residue 23 MET Chi-restraints excluded: chain a residue 156 MET Chi-restraints excluded: chain a residue 166 ASP Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain a residue 519 GLU Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 77 ASP Chi-restraints excluded: chain d residue 224 VAL Chi-restraints excluded: chain d residue 232 LYS Chi-restraints excluded: chain d residue 311 ASP Chi-restraints excluded: chain d residue 397 VAL Chi-restraints excluded: chain d residue 513 LEU Chi-restraints excluded: chain g residue 182 MET Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 57 THR Chi-restraints excluded: chain h residue 356 GLU Chi-restraints excluded: chain h residue 497 MET Chi-restraints excluded: chain q residue 55 MET Chi-restraints excluded: chain q residue 65 VAL Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 249 MET Chi-restraints excluded: chain q residue 312 LEU Chi-restraints excluded: chain q residue 316 ASN Chi-restraints excluded: chain q residue 526 MET Chi-restraints excluded: chain z residue 4 VAL Chi-restraints excluded: chain z residue 137 VAL Chi-restraints excluded: chain z residue 143 MET Chi-restraints excluded: chain z residue 244 VAL Chi-restraints excluded: chain z residue 289 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 852 random chunks: chunk 794 optimal weight: 8.9990 chunk 92 optimal weight: 0.9990 chunk 469 optimal weight: 6.9990 chunk 601 optimal weight: 0.3980 chunk 466 optimal weight: 3.9990 chunk 693 optimal weight: 0.8980 chunk 460 optimal weight: 5.9990 chunk 821 optimal weight: 0.7980 chunk 513 optimal weight: 8.9990 chunk 500 optimal weight: 6.9990 chunk 379 optimal weight: 6.9990 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 481 ASN Z 161 HIS ** g 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 41 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8686 moved from start: 0.1078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 66932 Z= 0.163 Angle : 0.515 11.521 90386 Z= 0.250 Chirality : 0.040 0.205 10772 Planarity : 0.003 0.064 11537 Dihedral : 6.459 175.704 9304 Min Nonbonded Distance : 1.899 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.35 % Favored : 96.65 % Rotamer: Outliers : 1.14 % Allowed : 10.87 % Favored : 87.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.43 (0.09), residues: 8566 helix: 2.11 (0.08), residues: 4355 sheet: 0.20 (0.16), residues: 1150 loop : -0.42 (0.11), residues: 3061 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP Q 319 HIS 0.009 0.001 HIS Z 161 PHE 0.025 0.001 PHE B 252 TYR 0.022 0.001 TYR N 174 ARG 0.015 0.000 ARG H 524 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 545 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 463 time to evaluate : 6.112 Fit side-chains revert: symmetry clash REVERT: N 209 GLN cc_start: 0.8459 (mm110) cc_final: 0.8219 (mm-40) REVERT: A 230 VAL cc_start: 0.8625 (OUTLIER) cc_final: 0.8249 (t) REVERT: A 349 GLU cc_start: 0.7954 (tt0) cc_final: 0.7736 (tp30) REVERT: B 414 GLU cc_start: 0.8453 (mp0) cc_final: 0.8062 (mp0) REVERT: D 63 ASP cc_start: 0.8461 (m-30) cc_final: 0.8220 (m-30) REVERT: E 185 MET cc_start: 0.9104 (mmt) cc_final: 0.8904 (mmm) REVERT: E 468 MET cc_start: 0.8687 (mtm) cc_final: 0.8341 (mtp) REVERT: H 7 ILE cc_start: 0.8533 (OUTLIER) cc_final: 0.8249 (pp) REVERT: H 70 ASP cc_start: 0.7666 (t70) cc_final: 0.7348 (t70) REVERT: H 324 MET cc_start: 0.8872 (mmm) cc_final: 0.8543 (mmm) REVERT: Z 415 GLU cc_start: 0.8315 (mp0) cc_final: 0.7917 (mp0) REVERT: a 106 GLU cc_start: 0.8576 (tp30) cc_final: 0.8154 (tp30) REVERT: a 156 MET cc_start: 0.8666 (OUTLIER) cc_final: 0.8066 (mtm) REVERT: a 462 ASP cc_start: 0.8306 (m-30) cc_final: 0.7918 (m-30) REVERT: b 77 ASP cc_start: 0.8427 (OUTLIER) cc_final: 0.8223 (p0) REVERT: b 445 MET cc_start: 0.8646 (tpp) cc_final: 0.8389 (mmm) REVERT: d 458 MET cc_start: 0.9179 (mmm) cc_final: 0.8937 (mmp) REVERT: d 513 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.8975 (tt) REVERT: e 526 MET cc_start: 0.8953 (OUTLIER) cc_final: 0.8322 (ttm) REVERT: g 18 SER cc_start: 0.9204 (p) cc_final: 0.8952 (m) REVERT: g 54 MET cc_start: 0.8448 (mpp) cc_final: 0.8145 (mpp) REVERT: g 395 MET cc_start: 0.9520 (mtm) cc_final: 0.9267 (mtm) REVERT: h 81 ASP cc_start: 0.8272 (m-30) cc_final: 0.7835 (m-30) REVERT: h 356 GLU cc_start: 0.8504 (OUTLIER) cc_final: 0.8108 (mt-10) REVERT: q 300 MET cc_start: 0.9225 (tpp) cc_final: 0.9005 (mmp) REVERT: q 443 GLU cc_start: 0.8551 (tt0) cc_final: 0.8083 (tt0) REVERT: z 244 VAL cc_start: 0.8255 (OUTLIER) cc_final: 0.7916 (t) outliers start: 82 outliers final: 43 residues processed: 513 average time/residue: 1.4634 time to fit residues: 990.4834 Evaluate side-chains 496 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 445 time to evaluate : 5.694 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 176 LEU Chi-restraints excluded: chain N residue 218 THR Chi-restraints excluded: chain N residue 224 VAL Chi-restraints excluded: chain A residue 147 CYS Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 39 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 488 MET Chi-restraints excluded: chain D residue 397 VAL Chi-restraints excluded: chain D residue 415 LEU Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 322 VAL Chi-restraints excluded: chain E residue 493 CYS Chi-restraints excluded: chain G residue 422 LEU Chi-restraints excluded: chain G residue 480 VAL Chi-restraints excluded: chain G residue 521 ASP Chi-restraints excluded: chain H residue 7 ILE Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 208 LEU Chi-restraints excluded: chain Z residue 137 VAL Chi-restraints excluded: chain a residue 156 MET Chi-restraints excluded: chain a residue 166 ASP Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 77 ASP Chi-restraints excluded: chain d residue 224 VAL Chi-restraints excluded: chain d residue 232 LYS Chi-restraints excluded: chain d residue 311 ASP Chi-restraints excluded: chain d residue 397 VAL Chi-restraints excluded: chain d residue 513 LEU Chi-restraints excluded: chain e residue 68 VAL Chi-restraints excluded: chain e residue 526 MET Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 57 THR Chi-restraints excluded: chain h residue 97 VAL Chi-restraints excluded: chain h residue 356 GLU Chi-restraints excluded: chain h residue 497 MET Chi-restraints excluded: chain q residue 55 MET Chi-restraints excluded: chain q residue 65 VAL Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 312 LEU Chi-restraints excluded: chain z residue 4 VAL Chi-restraints excluded: chain z residue 137 VAL Chi-restraints excluded: chain z residue 143 MET Chi-restraints excluded: chain z residue 244 VAL Chi-restraints excluded: chain z residue 289 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 852 random chunks: chunk 508 optimal weight: 6.9990 chunk 327 optimal weight: 8.9990 chunk 490 optimal weight: 9.9990 chunk 247 optimal weight: 10.0000 chunk 161 optimal weight: 8.9990 chunk 159 optimal weight: 7.9990 chunk 522 optimal weight: 9.9990 chunk 559 optimal weight: 10.0000 chunk 406 optimal weight: 10.0000 chunk 76 optimal weight: 3.9990 chunk 645 optimal weight: 8.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 226 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 390 ASN Z 161 HIS d 172 ASN ** d 347 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 501 ASN q 41 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8761 moved from start: 0.1178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.095 66932 Z= 0.610 Angle : 0.705 10.911 90386 Z= 0.349 Chirality : 0.047 0.188 10772 Planarity : 0.004 0.053 11537 Dihedral : 6.854 178.022 9304 Min Nonbonded Distance : 1.745 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.19 % Favored : 95.81 % Rotamer: Outliers : 1.42 % Allowed : 11.10 % Favored : 87.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.04 (0.09), residues: 8566 helix: 1.78 (0.08), residues: 4372 sheet: 0.04 (0.16), residues: 1139 loop : -0.61 (0.11), residues: 3055 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP Q 319 HIS 0.010 0.001 HIS Z 161 PHE 0.032 0.002 PHE B 252 TYR 0.022 0.002 TYR N 174 ARG 0.013 0.001 ARG H 524 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 533 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 431 time to evaluate : 5.835 Fit side-chains revert: symmetry clash REVERT: N 209 GLN cc_start: 0.8479 (mm110) cc_final: 0.8201 (mm-40) REVERT: A 230 VAL cc_start: 0.8487 (OUTLIER) cc_final: 0.8043 (t) REVERT: A 349 GLU cc_start: 0.8016 (tt0) cc_final: 0.7781 (tp30) REVERT: B 414 GLU cc_start: 0.8595 (mp0) cc_final: 0.8177 (mp0) REVERT: D 63 ASP cc_start: 0.8513 (m-30) cc_final: 0.8195 (m-30) REVERT: D 106 THR cc_start: 0.9337 (OUTLIER) cc_final: 0.9071 (p) REVERT: G 248 LYS cc_start: 0.9072 (OUTLIER) cc_final: 0.8834 (mtpp) REVERT: H 7 ILE cc_start: 0.8754 (OUTLIER) cc_final: 0.8418 (pp) REVERT: H 70 ASP cc_start: 0.7754 (t70) cc_final: 0.7362 (t70) REVERT: H 144 LYS cc_start: 0.8554 (tppt) cc_final: 0.8329 (tppt) REVERT: Q 88 MET cc_start: 0.8942 (mtm) cc_final: 0.8730 (mtp) REVERT: Z 10 LYS cc_start: 0.9335 (OUTLIER) cc_final: 0.9100 (mtpp) REVERT: Z 415 GLU cc_start: 0.8366 (mp0) cc_final: 0.8023 (mp0) REVERT: a 47 ASP cc_start: 0.8362 (t0) cc_final: 0.8144 (t0) REVERT: a 106 GLU cc_start: 0.8627 (tp30) cc_final: 0.8151 (tp30) REVERT: a 462 ASP cc_start: 0.8422 (m-30) cc_final: 0.8025 (m-30) REVERT: b 77 ASP cc_start: 0.8559 (OUTLIER) cc_final: 0.8327 (p0) REVERT: b 445 MET cc_start: 0.8920 (tpp) cc_final: 0.8681 (mmm) REVERT: d 172 ASN cc_start: 0.8945 (OUTLIER) cc_final: 0.8682 (m-40) REVERT: e 526 MET cc_start: 0.9103 (OUTLIER) cc_final: 0.8656 (ttm) REVERT: g 54 MET cc_start: 0.8361 (mpp) cc_final: 0.8065 (mpp) REVERT: g 395 MET cc_start: 0.9520 (mtm) cc_final: 0.9216 (mtm) REVERT: h 324 MET cc_start: 0.9291 (mmm) cc_final: 0.9029 (mmm) REVERT: h 356 GLU cc_start: 0.8547 (OUTLIER) cc_final: 0.8054 (mt-10) REVERT: q 249 MET cc_start: 0.8668 (OUTLIER) cc_final: 0.8396 (pmt) REVERT: q 443 GLU cc_start: 0.8587 (tt0) cc_final: 0.8119 (tt0) REVERT: z 244 VAL cc_start: 0.8475 (OUTLIER) cc_final: 0.8152 (t) outliers start: 102 outliers final: 53 residues processed: 497 average time/residue: 1.5348 time to fit residues: 1000.7520 Evaluate side-chains 488 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 424 time to evaluate : 5.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 176 LEU Chi-restraints excluded: chain N residue 218 THR Chi-restraints excluded: chain N residue 224 VAL Chi-restraints excluded: chain A residue 147 CYS Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 39 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 488 MET Chi-restraints excluded: chain D residue 95 SER Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 199 THR Chi-restraints excluded: chain D residue 260 MET Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 109 VAL Chi-restraints excluded: chain E residue 322 VAL Chi-restraints excluded: chain E residue 443 LEU Chi-restraints excluded: chain E residue 493 CYS Chi-restraints excluded: chain G residue 248 LYS Chi-restraints excluded: chain G residue 350 LEU Chi-restraints excluded: chain G residue 480 VAL Chi-restraints excluded: chain G residue 521 ASP Chi-restraints excluded: chain H residue 7 ILE Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 521 LYS Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 208 LEU Chi-restraints excluded: chain Q residue 266 MET Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 10 LYS Chi-restraints excluded: chain Z residue 137 VAL Chi-restraints excluded: chain a residue 166 ASP Chi-restraints excluded: chain a residue 209 MET Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 77 ASP Chi-restraints excluded: chain d residue 172 ASN Chi-restraints excluded: chain d residue 224 VAL Chi-restraints excluded: chain d residue 227 LEU Chi-restraints excluded: chain d residue 232 LYS Chi-restraints excluded: chain d residue 311 ASP Chi-restraints excluded: chain d residue 340 ILE Chi-restraints excluded: chain d residue 397 VAL Chi-restraints excluded: chain d residue 513 LEU Chi-restraints excluded: chain e residue 526 MET Chi-restraints excluded: chain g residue 18 SER Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 31 VAL Chi-restraints excluded: chain h residue 57 THR Chi-restraints excluded: chain h residue 97 VAL Chi-restraints excluded: chain h residue 356 GLU Chi-restraints excluded: chain q residue 65 VAL Chi-restraints excluded: chain q residue 105 LEU Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 249 MET Chi-restraints excluded: chain q residue 312 LEU Chi-restraints excluded: chain q residue 316 ASN Chi-restraints excluded: chain z residue 4 VAL Chi-restraints excluded: chain z residue 137 VAL Chi-restraints excluded: chain z residue 244 VAL Chi-restraints excluded: chain z residue 289 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 852 random chunks: chunk 747 optimal weight: 5.9990 chunk 786 optimal weight: 2.9990 chunk 717 optimal weight: 6.9990 chunk 765 optimal weight: 0.9980 chunk 460 optimal weight: 0.0770 chunk 333 optimal weight: 7.9990 chunk 600 optimal weight: 2.9990 chunk 234 optimal weight: 0.8980 chunk 691 optimal weight: 5.9990 chunk 723 optimal weight: 3.9990 chunk 762 optimal weight: 4.9990 overall best weight: 1.5942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 272 GLN ** A 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 161 HIS d 172 ASN ** g 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 501 ASN q 41 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8704 moved from start: 0.1082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 66932 Z= 0.178 Angle : 0.549 12.326 90386 Z= 0.269 Chirality : 0.041 0.151 10772 Planarity : 0.003 0.053 11537 Dihedral : 6.597 179.477 9304 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 6.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 0.91 % Allowed : 11.88 % Favored : 87.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.25 (0.09), residues: 8566 helix: 1.98 (0.08), residues: 4360 sheet: 0.02 (0.16), residues: 1170 loop : -0.50 (0.11), residues: 3036 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP Q 319 HIS 0.009 0.001 HIS Z 161 PHE 0.024 0.001 PHE B 252 TYR 0.026 0.001 TYR D 24 ARG 0.010 0.000 ARG H 524 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 522 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 457 time to evaluate : 5.907 Fit side-chains revert: symmetry clash REVERT: N 209 GLN cc_start: 0.8352 (mm110) cc_final: 0.7811 (mm-40) REVERT: A 230 VAL cc_start: 0.8526 (OUTLIER) cc_final: 0.8142 (t) REVERT: A 349 GLU cc_start: 0.7994 (tt0) cc_final: 0.7723 (tp30) REVERT: B 414 GLU cc_start: 0.8528 (mp0) cc_final: 0.8140 (mp0) REVERT: D 63 ASP cc_start: 0.8453 (m-30) cc_final: 0.8130 (m-30) REVERT: E 239 MET cc_start: 0.9297 (mtt) cc_final: 0.9088 (mtt) REVERT: E 468 MET cc_start: 0.8708 (mtm) cc_final: 0.8290 (mtp) REVERT: G 47 MET cc_start: 0.8506 (mtm) cc_final: 0.8298 (mtm) REVERT: H 7 ILE cc_start: 0.8684 (OUTLIER) cc_final: 0.8378 (pp) REVERT: H 70 ASP cc_start: 0.7689 (t70) cc_final: 0.7380 (t0) REVERT: H 81 ASP cc_start: 0.8235 (m-30) cc_final: 0.7824 (m-30) REVERT: H 144 LYS cc_start: 0.8564 (tppt) cc_final: 0.8271 (tppt) REVERT: Z 415 GLU cc_start: 0.8338 (mp0) cc_final: 0.8017 (mp0) REVERT: a 106 GLU cc_start: 0.8581 (tp30) cc_final: 0.8198 (tp30) REVERT: a 156 MET cc_start: 0.8621 (mtp) cc_final: 0.8152 (mtm) REVERT: a 462 ASP cc_start: 0.8352 (m-30) cc_final: 0.7976 (m-30) REVERT: b 77 ASP cc_start: 0.8495 (OUTLIER) cc_final: 0.8267 (p0) REVERT: b 445 MET cc_start: 0.8795 (tpp) cc_final: 0.8511 (mmm) REVERT: d 513 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8958 (tt) REVERT: e 446 TYR cc_start: 0.9143 (m-80) cc_final: 0.8922 (m-80) REVERT: e 526 MET cc_start: 0.8967 (OUTLIER) cc_final: 0.8406 (ttm) REVERT: g 54 MET cc_start: 0.8442 (mpp) cc_final: 0.8151 (mpp) REVERT: g 395 MET cc_start: 0.9510 (mtm) cc_final: 0.9218 (mtm) REVERT: h 324 MET cc_start: 0.9293 (mmm) cc_final: 0.9028 (mmm) REVERT: h 356 GLU cc_start: 0.8519 (OUTLIER) cc_final: 0.8082 (mt-10) REVERT: q 249 MET cc_start: 0.8690 (OUTLIER) cc_final: 0.8152 (pmt) REVERT: q 443 GLU cc_start: 0.8556 (tt0) cc_final: 0.8080 (tt0) REVERT: z 244 VAL cc_start: 0.8293 (OUTLIER) cc_final: 0.7940 (t) REVERT: z 337 ASP cc_start: 0.8176 (m-30) cc_final: 0.7963 (m-30) outliers start: 65 outliers final: 35 residues processed: 500 average time/residue: 1.5283 time to fit residues: 998.4143 Evaluate side-chains 483 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 440 time to evaluate : 5.741 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 176 LEU Chi-restraints excluded: chain N residue 218 THR Chi-restraints excluded: chain N residue 224 VAL Chi-restraints excluded: chain A residue 147 CYS Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 39 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 488 MET Chi-restraints excluded: chain D residue 260 MET Chi-restraints excluded: chain D residue 397 VAL Chi-restraints excluded: chain E residue 322 VAL Chi-restraints excluded: chain G residue 480 VAL Chi-restraints excluded: chain H residue 7 ILE Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 208 LEU Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 137 VAL Chi-restraints excluded: chain a residue 28 ILE Chi-restraints excluded: chain a residue 166 ASP Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 77 ASP Chi-restraints excluded: chain d residue 224 VAL Chi-restraints excluded: chain d residue 232 LYS Chi-restraints excluded: chain d residue 397 VAL Chi-restraints excluded: chain d residue 513 LEU Chi-restraints excluded: chain e residue 526 MET Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 57 THR Chi-restraints excluded: chain h residue 97 VAL Chi-restraints excluded: chain h residue 356 GLU Chi-restraints excluded: chain q residue 65 VAL Chi-restraints excluded: chain q residue 249 MET Chi-restraints excluded: chain q residue 312 LEU Chi-restraints excluded: chain z residue 4 VAL Chi-restraints excluded: chain z residue 137 VAL Chi-restraints excluded: chain z residue 244 VAL Chi-restraints excluded: chain z residue 289 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 852 random chunks: chunk 502 optimal weight: 0.0470 chunk 809 optimal weight: 6.9990 chunk 493 optimal weight: 10.0000 chunk 383 optimal weight: 10.0000 chunk 562 optimal weight: 8.9990 chunk 848 optimal weight: 5.9990 chunk 781 optimal weight: 9.9990 chunk 675 optimal weight: 2.9990 chunk 70 optimal weight: 0.9990 chunk 522 optimal weight: 0.0970 chunk 414 optimal weight: 9.9990 overall best weight: 2.0282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 272 GLN ** A 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 161 HIS d 172 ASN ** g 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 41 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8706 moved from start: 0.1096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 66932 Z= 0.211 Angle : 0.551 12.266 90386 Z= 0.268 Chirality : 0.041 0.147 10772 Planarity : 0.003 0.051 11537 Dihedral : 6.464 178.695 9304 Min Nonbonded Distance : 1.840 Molprobity Statistics. All-atom Clashscore : 7.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.47 % Favored : 96.53 % Rotamer: Outliers : 0.80 % Allowed : 12.13 % Favored : 87.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.31 (0.09), residues: 8566 helix: 2.04 (0.08), residues: 4353 sheet: 0.07 (0.16), residues: 1164 loop : -0.48 (0.11), residues: 3049 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP Q 319 HIS 0.009 0.001 HIS Z 161 PHE 0.026 0.001 PHE B 252 TYR 0.020 0.001 TYR N 174 ARG 0.011 0.000 ARG H 524 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17132 Ramachandran restraints generated. 8566 Oldfield, 0 Emsley, 8566 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 501 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 444 time to evaluate : 5.757 Fit side-chains revert: symmetry clash REVERT: N 209 GLN cc_start: 0.8339 (mm110) cc_final: 0.7916 (mm-40) REVERT: A 230 VAL cc_start: 0.8565 (OUTLIER) cc_final: 0.8174 (t) REVERT: A 349 GLU cc_start: 0.7972 (tt0) cc_final: 0.7694 (tp30) REVERT: B 414 GLU cc_start: 0.8507 (mp0) cc_final: 0.8106 (mp0) REVERT: D 63 ASP cc_start: 0.8450 (m-30) cc_final: 0.8139 (m-30) REVERT: E 468 MET cc_start: 0.8715 (mtm) cc_final: 0.8263 (mtp) REVERT: H 7 ILE cc_start: 0.8685 (OUTLIER) cc_final: 0.8396 (pp) REVERT: H 70 ASP cc_start: 0.7704 (t70) cc_final: 0.7395 (t0) REVERT: H 144 LYS cc_start: 0.8582 (tppt) cc_final: 0.8283 (tppt) REVERT: Q 55 MET cc_start: 0.8644 (OUTLIER) cc_final: 0.8439 (mtt) REVERT: Z 415 GLU cc_start: 0.8325 (mp0) cc_final: 0.8009 (mp0) REVERT: a 106 GLU cc_start: 0.8581 (tp30) cc_final: 0.8177 (tp30) REVERT: a 156 MET cc_start: 0.8655 (mtp) cc_final: 0.8191 (mtm) REVERT: a 462 ASP cc_start: 0.8349 (m-30) cc_final: 0.7966 (m-30) REVERT: b 77 ASP cc_start: 0.8528 (OUTLIER) cc_final: 0.8305 (p0) REVERT: b 445 MET cc_start: 0.8750 (tpp) cc_final: 0.8477 (mmm) REVERT: d 513 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8954 (tt) REVERT: e 446 TYR cc_start: 0.9143 (m-80) cc_final: 0.8916 (m-80) REVERT: e 526 MET cc_start: 0.8972 (OUTLIER) cc_final: 0.8337 (ttm) REVERT: g 54 MET cc_start: 0.8435 (mpp) cc_final: 0.8167 (mpp) REVERT: g 395 MET cc_start: 0.9523 (mtm) cc_final: 0.9243 (mtm) REVERT: h 324 MET cc_start: 0.9307 (mmm) cc_final: 0.9028 (mmm) REVERT: h 356 GLU cc_start: 0.8510 (OUTLIER) cc_final: 0.8049 (mt-10) REVERT: q 249 MET cc_start: 0.8677 (OUTLIER) cc_final: 0.8143 (pmt) REVERT: q 443 GLU cc_start: 0.8556 (tt0) cc_final: 0.8080 (tt0) REVERT: z 244 VAL cc_start: 0.8279 (OUTLIER) cc_final: 0.7926 (t) outliers start: 57 outliers final: 37 residues processed: 482 average time/residue: 1.4680 time to fit residues: 929.8014 Evaluate side-chains 485 residues out of total 7165 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 439 time to evaluate : 5.726 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 176 LEU Chi-restraints excluded: chain N residue 218 THR Chi-restraints excluded: chain N residue 224 VAL Chi-restraints excluded: chain A residue 147 CYS Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 39 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 488 MET Chi-restraints excluded: chain D residue 260 MET Chi-restraints excluded: chain D residue 397 VAL Chi-restraints excluded: chain E residue 109 VAL Chi-restraints excluded: chain E residue 322 VAL Chi-restraints excluded: chain G residue 480 VAL Chi-restraints excluded: chain H residue 7 ILE Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain Q residue 55 MET Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 208 LEU Chi-restraints excluded: chain Z residue 137 VAL Chi-restraints excluded: chain a residue 28 ILE Chi-restraints excluded: chain a residue 166 ASP Chi-restraints excluded: chain a residue 248 LEU Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 39 VAL Chi-restraints excluded: chain b residue 77 ASP Chi-restraints excluded: chain d residue 224 VAL Chi-restraints excluded: chain d residue 232 LYS Chi-restraints excluded: chain d residue 397 VAL Chi-restraints excluded: chain d residue 513 LEU Chi-restraints excluded: chain e residue 526 MET Chi-restraints excluded: chain g residue 183 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 32 ILE Chi-restraints excluded: chain h residue 57 THR Chi-restraints excluded: chain h residue 97 VAL Chi-restraints excluded: chain h residue 356 GLU Chi-restraints excluded: chain q residue 65 VAL Chi-restraints excluded: chain q residue 249 MET Chi-restraints excluded: chain q residue 312 LEU Chi-restraints excluded: chain q residue 316 ASN Chi-restraints excluded: chain z residue 4 VAL Chi-restraints excluded: chain z residue 137 VAL Chi-restraints excluded: chain z residue 244 VAL Chi-restraints excluded: chain z residue 289 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 852 random chunks: chunk 536 optimal weight: 0.9990 chunk 720 optimal weight: 10.0000 chunk 207 optimal weight: 10.0000 chunk 623 optimal weight: 0.6980 chunk 99 optimal weight: 6.9990 chunk 187 optimal weight: 2.9990 chunk 676 optimal weight: 1.9990 chunk 283 optimal weight: 1.9990 chunk 695 optimal weight: 3.9990 chunk 85 optimal weight: 5.9990 chunk 124 optimal weight: 2.9990 overall best weight: 1.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 272 GLN ** A 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 161 HIS Z 218 HIS ** g 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 41 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2916 r_free = 0.2916 target = 0.064330 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2675 r_free = 0.2675 target = 0.052988 restraints weight = 196904.622| |-----------------------------------------------------------------------------| r_work (start): 0.2688 rms_B_bonded: 3.15 r_work: 0.2546 rms_B_bonded: 3.49 restraints_weight: 0.5000 r_work (final): 0.2546 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2533 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2533 r_free = 0.2533 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2533 r_free = 0.2533 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.2533 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8548 moved from start: 0.1148 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 66932 Z= 0.186 Angle : 0.541 12.236 90386 Z= 0.263 Chirality : 0.040 0.152 10772 Planarity : 0.003 0.053 11537 Dihedral : 6.349 178.975 9304 Min Nonbonded Distance : 1.877 Molprobity Statistics. All-atom Clashscore : 7.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.27 % Favored : 96.73 % Rotamer: Outliers : 0.85 % Allowed : 12.11 % Favored : 87.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.35 (0.09), residues: 8566 helix: 2.06 (0.08), residues: 4354 sheet: 0.09 (0.16), residues: 1151 loop : -0.46 (0.11), residues: 3061 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP Q 319 HIS 0.010 0.001 HIS Z 161 PHE 0.013 0.001 PHE N 178 TYR 0.027 0.001 TYR D 24 ARG 0.010 0.000 ARG H 524 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 15761.74 seconds wall clock time: 278 minutes 10.50 seconds (16690.50 seconds total)