Starting phenix.real_space_refine on Sat Jun 29 13:54:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x5d_38066/06_2024/8x5d_38066.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x5d_38066/06_2024/8x5d_38066.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x5d_38066/06_2024/8x5d_38066.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x5d_38066/06_2024/8x5d_38066.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x5d_38066/06_2024/8x5d_38066.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x5d_38066/06_2024/8x5d_38066.pdb" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.050 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 47 5.49 5 S 44 5.16 5 C 11470 2.51 5 N 3285 2.21 5 O 3631 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "K TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 9": "OE1" <-> "OE2" Residue "K GLU 79": "OE1" <-> "OE2" Residue "K GLU 93": "OE1" <-> "OE2" Residue "K TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 113": "OE1" <-> "OE2" Residue "K GLU 126": "OE1" <-> "OE2" Residue "K GLU 142": "OE1" <-> "OE2" Residue "K PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 122": "OE1" <-> "OE2" Residue "G TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 9": "OE1" <-> "OE2" Residue "N TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 34": "OE1" <-> "OE2" Residue "N TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 94": "OE1" <-> "OE2" Residue "N ARG 104": "NH1" <-> "NH2" Residue "N PHE 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 157": "NH1" <-> "NH2" Residue "N GLU 171": "OE1" <-> "OE2" Residue "N PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 189": "NH1" <-> "NH2" Residue "N ASP 217": "OD1" <-> "OD2" Residue "N PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 269": "NH1" <-> "NH2" Residue "N TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 290": "NH1" <-> "NH2" Residue "N PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 323": "OD1" <-> "OD2" Residue "N ARG 346": "NH1" <-> "NH2" Residue "N TYR 362": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 75": "NH1" <-> "NH2" Residue "L ARG 85": "NH1" <-> "NH2" Residue "L ARG 86": "NH1" <-> "NH2" Residue "L PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 179": "OE1" <-> "OE2" Residue "L GLU 192": "OE1" <-> "OE2" Residue "J TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 45": "NH1" <-> "NH2" Residue "J GLU 79": "OE1" <-> "OE2" Residue "J GLU 93": "OE1" <-> "OE2" Residue "J GLU 126": "OE1" <-> "OE2" Residue "J GLU 149": "OE1" <-> "OE2" Residue "J PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 157": "OE1" <-> "OE2" Residue "J GLU 179": "OE1" <-> "OE2" Residue "J PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 45": "NH1" <-> "NH2" Residue "I GLU 79": "OE1" <-> "OE2" Residue "I GLU 93": "OE1" <-> "OE2" Residue "I TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 113": "OE1" <-> "OE2" Residue "I GLU 126": "OE1" <-> "OE2" Residue "I GLU 142": "OE1" <-> "OE2" Residue "I PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 222": "OD1" <-> "OD2" Residue "H PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 45": "NH1" <-> "NH2" Residue "H ARG 45": "NH1" <-> "NH2" Residue "H GLU 79": "OE1" <-> "OE2" Residue "H GLU 93": "OE1" <-> "OE2" Residue "H GLU 149": "OE1" <-> "OE2" Residue "H GLU 179": "OE1" <-> "OE2" Residue "H PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 7": "OD1" <-> "OD2" Residue "F TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 61": "OD1" <-> "OD2" Residue "F PHE 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 111": "OE1" <-> "OE2" Residue "D TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 13": "OE1" <-> "OE2" Residue "D ASP 25": "OD1" <-> "OD2" Residue "D PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 27": "OE1" <-> "OE2" Residue "D PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 111": "OE1" <-> "OE2" Residue "C TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 77": "OE1" <-> "OE2" Residue "C PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 111": "OE1" <-> "OE2" Residue "B TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 17": "NH1" <-> "NH2" Residue "B ARG 34": "NH1" <-> "NH2" Residue "B TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/chem_data/mon_lib" Total number of atoms: 18477 Number of models: 1 Model: "" Number of chains: 13 Chain: "K" Number of atoms: 1815 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 235, 1807 Classifications: {'peptide': 235} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 226} Conformer: "B" Number of residues, atoms: 235, 1807 Classifications: {'peptide': 235} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 226} bond proxies already assigned to first conformer: 1825 Chain: "G" Number of atoms: 573 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 573 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 4, 'TRANS': 72} Chain breaks: 4 Chain: "N" Number of atoms: 2943 Number of conformers: 1 Conformer: "" Number of residues, atoms: 370, 2943 Classifications: {'peptide': 370} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 346} Chain breaks: 1 Chain: "L" Number of atoms: 1814 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 235, 1806 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Conformer: "B" Number of residues, atoms: 235, 1806 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} bond proxies already assigned to first conformer: 1824 Chain: "O" Number of atoms: 996 Number of conformers: 1 Conformer: "" Number of residues, atoms: 47, 996 Classifications: {'RNA': 47} Modifications used: {'rna2p_pur': 8, 'rna2p_pyr': 14, 'rna3p_pur': 15, 'rna3p_pyr': 10} Link IDs: {'rna2p': 21, 'rna3p': 25} Chain: "J" Number of atoms: 1815 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 235, 1807 Classifications: {'peptide': 235} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 226} Conformer: "B" Number of residues, atoms: 235, 1807 Classifications: {'peptide': 235} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 226} bond proxies already assigned to first conformer: 1825 Chain: "I" Number of atoms: 1815 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 235, 1807 Classifications: {'peptide': 235} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 226} Conformer: "B" Number of residues, atoms: 235, 1807 Classifications: {'peptide': 235} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 226} bond proxies already assigned to first conformer: 1825 Chain: "H" Number of atoms: 1815 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 235, 1807 Classifications: {'peptide': 235} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 226} Conformer: "B" Number of residues, atoms: 235, 1807 Classifications: {'peptide': 235} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 226} bond proxies already assigned to first conformer: 1825 Chain: "F" Number of atoms: 1006 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1006 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 3, 'TRANS': 120} Chain: "E" Number of atoms: 1020 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1020 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 3, 'TRANS': 122} Chain: "D" Number of atoms: 1014 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1014 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 3, 'TRANS': 121} Chain: "C" Number of atoms: 1006 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1006 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 3, 'TRANS': 120} Chain: "B" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 845 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 2, 'TRANS': 101} Chain breaks: 1 Time building chain proxies: 15.91, per 1000 atoms: 0.86 Number of scatterers: 18477 At special positions: 0 Unit cell: (94.05, 94.905, 213.75, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 44 16.00 P 47 15.00 O 3631 8.00 N 3285 7.00 C 11470 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 7.05 Conformation dependent library (CDL) restraints added in 4.9 seconds 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4106 Finding SS restraints... Secondary structure from input PDB file: 77 helices and 25 sheets defined 37.2% alpha, 15.3% beta 0 base pairs and 16 stacking pairs defined. Time for finding SS restraints: 5.09 Creating SS restraints... Processing helix chain 'K' and resid 50 through 69 removed outlier: 3.697A pdb=" N LEU K 54 " --> pdb=" O PRO K 50 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL K 58 " --> pdb=" O LEU K 54 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR K 60 " --> pdb=" O GLY K 56 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLN K 65 " --> pdb=" O LEU K 61 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 115 Processing helix chain 'K' and resid 173 through 193 removed outlier: 3.941A pdb=" N ILE K 178 " --> pdb=" O SER K 174 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ALA K 183 " --> pdb=" O GLU K 179 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU K 191 " --> pdb=" O GLY K 187 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU K 192 " --> pdb=" O LEU K 188 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU K 193 " --> pdb=" O LYS K 189 " (cutoff:3.500A) Processing helix chain 'K' and resid 199 through 203 Processing helix chain 'K' and resid 225 through 234 removed outlier: 3.593A pdb=" N GLU K 232 " --> pdb=" O LYS K 228 " (cutoff:3.500A) Processing helix chain 'G' and resid 51 through 56 removed outlier: 3.939A pdb=" N LYS G 55 " --> pdb=" O THR G 52 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 49 removed outlier: 3.704A pdb=" N ASP N 49 " --> pdb=" O LEU N 45 " (cutoff:3.500A) Processing helix chain 'N' and resid 54 through 63 Processing helix chain 'N' and resid 73 through 79 removed outlier: 4.277A pdb=" N TRP N 77 " --> pdb=" O PRO N 73 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU N 79 " --> pdb=" O LYS N 75 " (cutoff:3.500A) Processing helix chain 'N' and resid 137 through 156 removed outlier: 3.852A pdb=" N VAL N 141 " --> pdb=" O PRO N 137 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY N 143 " --> pdb=" O SER N 139 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N SER N 147 " --> pdb=" O GLY N 143 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N LEU N 150 " --> pdb=" O ARG N 146 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU N 153 " --> pdb=" O TYR N 149 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N VAL N 154 " --> pdb=" O LEU N 150 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS N 156 " --> pdb=" O SER N 152 " (cutoff:3.500A) Processing helix chain 'N' and resid 168 through 184 removed outlier: 3.525A pdb=" N TYR N 175 " --> pdb=" O GLU N 171 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY N 176 " --> pdb=" O HIS N 172 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU N 177 " --> pdb=" O ARG N 173 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ARG N 178 " --> pdb=" O GLN N 174 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU N 180 " --> pdb=" O GLY N 176 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ARG N 181 " --> pdb=" O GLU N 177 " (cutoff:3.500A) Processing helix chain 'N' and resid 196 through 203 removed outlier: 3.536A pdb=" N ASP N 200 " --> pdb=" O ALA N 197 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N LEU N 201 " --> pdb=" O VAL N 198 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N PHE N 202 " --> pdb=" O ASN N 199 " (cutoff:3.500A) Processing helix chain 'N' and resid 264 through 273 removed outlier: 4.111A pdb=" N GLU N 268 " --> pdb=" O TRP N 264 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ARG N 269 " --> pdb=" O ARG N 265 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR N 273 " --> pdb=" O ARG N 269 " (cutoff:3.500A) Processing helix chain 'N' and resid 273 through 286 removed outlier: 3.693A pdb=" N ALA N 284 " --> pdb=" O SER N 280 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N TYR N 286 " --> pdb=" O ASN N 282 " (cutoff:3.500A) Processing helix chain 'N' and resid 286 through 291 removed outlier: 3.549A pdb=" N ARG N 290 " --> pdb=" O TYR N 286 " (cutoff:3.500A) Processing helix chain 'N' and resid 312 through 316 removed outlier: 3.873A pdb=" N THR N 316 " --> pdb=" O ARG N 313 " (cutoff:3.500A) Processing helix chain 'N' and resid 322 through 329 removed outlier: 3.901A pdb=" N LYS N 326 " --> pdb=" O ASP N 322 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N VAL N 327 " --> pdb=" O ASP N 323 " (cutoff:3.500A) Processing helix chain 'L' and resid 51 through 70 removed outlier: 3.572A pdb=" N VAL L 58 " --> pdb=" O LEU L 54 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG L 64 " --> pdb=" O THR L 60 " (cutoff:3.500A) Processing helix chain 'L' and resid 83 through 88 removed outlier: 4.069A pdb=" N LEU L 87 " --> pdb=" O HIS L 83 " (cutoff:3.500A) Processing helix chain 'L' and resid 108 through 115 removed outlier: 3.637A pdb=" N ARG L 115 " --> pdb=" O ASP L 111 " (cutoff:3.500A) Processing helix chain 'L' and resid 173 through 190 removed outlier: 3.774A pdb=" N ILE L 178 " --> pdb=" O SER L 174 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU L 179 " --> pdb=" O ASP L 175 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ALA L 183 " --> pdb=" O GLU L 179 " (cutoff:3.500A) Processing helix chain 'L' and resid 225 through 230 Processing helix chain 'J' and resid 51 through 69 removed outlier: 3.660A pdb=" N LYS J 57 " --> pdb=" O SER J 53 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N THR J 60 " --> pdb=" O GLY J 56 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLN J 65 " --> pdb=" O LEU J 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 81 through 86 Processing helix chain 'J' and resid 108 through 115 removed outlier: 3.610A pdb=" N GLU J 113 " --> pdb=" O LYS J 109 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG J 115 " --> pdb=" O ASP J 111 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 185 removed outlier: 3.693A pdb=" N ALA J 183 " --> pdb=" O GLU J 179 " (cutoff:3.500A) Processing helix chain 'J' and resid 186 through 193 removed outlier: 3.556A pdb=" N LEU J 190 " --> pdb=" O ARG J 186 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU J 191 " --> pdb=" O GLY J 187 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLU J 192 " --> pdb=" O LEU J 188 " (cutoff:3.500A) Processing helix chain 'J' and resid 222 through 233 removed outlier: 3.609A pdb=" N LEU J 226 " --> pdb=" O ASP J 222 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N GLU J 227 " --> pdb=" O GLY J 223 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LYS J 228 " --> pdb=" O SER J 224 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N HIS J 231 " --> pdb=" O GLU J 227 " (cutoff:3.500A) Processing helix chain 'I' and resid 50 through 70 removed outlier: 3.712A pdb=" N LEU I 54 " --> pdb=" O PRO I 50 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS I 57 " --> pdb=" O SER I 53 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N THR I 70 " --> pdb=" O TYR I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 80 removed outlier: 3.812A pdb=" N ASP I 80 " --> pdb=" O PRO I 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 114 removed outlier: 3.571A pdb=" N ALA I 114 " --> pdb=" O ASP I 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 177 through 191 removed outlier: 3.555A pdb=" N ALA I 183 " --> pdb=" O GLU I 179 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS I 189 " --> pdb=" O ALA I 185 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU I 191 " --> pdb=" O GLY I 187 " (cutoff:3.500A) Processing helix chain 'I' and resid 225 through 230 Processing helix chain 'I' and resid 232 through 236 removed outlier: 3.539A pdb=" N ALA I 235 " --> pdb=" O GLU I 232 " (cutoff:3.500A) Processing helix chain 'H' and resid 50 through 70 removed outlier: 3.647A pdb=" N LEU H 54 " --> pdb=" O PRO H 50 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS H 57 " --> pdb=" O SER H 53 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLN H 65 " --> pdb=" O LEU H 61 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THR H 70 " --> pdb=" O TYR H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 76 through 80 Processing helix chain 'H' and resid 81 through 88 removed outlier: 3.567A pdb=" N LEU H 87 " --> pdb=" O HIS H 83 " (cutoff:3.500A) Processing helix chain 'H' and resid 108 through 113 Processing helix chain 'H' and resid 114 through 116 No H-bonds generated for 'chain 'H' and resid 114 through 116' Processing helix chain 'H' and resid 180 through 194 removed outlier: 3.646A pdb=" N ILE H 184 " --> pdb=" O ASP H 180 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LYS H 189 " --> pdb=" O ALA H 185 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU H 191 " --> pdb=" O GLY H 187 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLU H 192 " --> pdb=" O LEU H 188 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU H 193 " --> pdb=" O LYS H 189 " (cutoff:3.500A) Processing helix chain 'H' and resid 225 through 233 removed outlier: 4.147A pdb=" N HIS H 231 " --> pdb=" O GLU H 227 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU H 233 " --> pdb=" O LEU H 229 " (cutoff:3.500A) Processing helix chain 'F' and resid 7 through 18 removed outlier: 3.929A pdb=" N GLN F 11 " --> pdb=" O ASP F 7 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU F 13 " --> pdb=" O VAL F 9 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLN F 14 " --> pdb=" O LYS F 10 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL F 15 " --> pdb=" O GLN F 11 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILE F 16 " --> pdb=" O ALA F 12 " (cutoff:3.500A) Processing helix chain 'F' and resid 33 through 50 removed outlier: 3.864A pdb=" N LEU F 39 " --> pdb=" O VAL F 35 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ASP F 45 " --> pdb=" O ALA F 41 " (cutoff:3.500A) Processing helix chain 'F' and resid 57 through 73 removed outlier: 4.563A pdb=" N VAL F 63 " --> pdb=" O LEU F 59 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL F 68 " --> pdb=" O GLN F 64 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N VAL F 71 " --> pdb=" O ARG F 67 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 88 removed outlier: 3.612A pdb=" N ARG F 81 " --> pdb=" O GLU F 77 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N VAL F 82 " --> pdb=" O LYS F 78 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N PHE F 83 " --> pdb=" O ALA F 79 " (cutoff:3.500A) Processing helix chain 'F' and resid 88 through 96 removed outlier: 4.140A pdb=" N ALA F 94 " --> pdb=" O LEU F 90 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN F 95 " --> pdb=" O ASP F 91 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE F 96 " --> pdb=" O GLU F 92 " (cutoff:3.500A) Processing helix chain 'F' and resid 99 through 111 removed outlier: 3.766A pdb=" N LEU F 103 " --> pdb=" O SER F 99 " (cutoff:3.500A) Processing helix chain 'F' and resid 114 through 120 removed outlier: 3.822A pdb=" N LYS F 118 " --> pdb=" O VAL F 114 " (cutoff:3.500A) Processing helix chain 'E' and resid 7 through 18 removed outlier: 3.658A pdb=" N GLN E 11 " --> pdb=" O ASP E 7 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN E 14 " --> pdb=" O LYS E 10 " (cutoff:3.500A) Processing helix chain 'E' and resid 30 through 32 No H-bonds generated for 'chain 'E' and resid 30 through 32' Processing helix chain 'E' and resid 33 through 48 removed outlier: 3.978A pdb=" N LEU E 39 " --> pdb=" O VAL E 35 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLN E 42 " --> pdb=" O SER E 38 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU E 46 " --> pdb=" O GLN E 42 " (cutoff:3.500A) Processing helix chain 'E' and resid 62 through 76 removed outlier: 4.132A pdb=" N VAL E 71 " --> pdb=" O ARG E 67 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARG E 76 " --> pdb=" O TYR E 72 " (cutoff:3.500A) Processing helix chain 'E' and resid 77 through 88 removed outlier: 3.521A pdb=" N VAL E 82 " --> pdb=" O LYS E 78 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHE E 83 " --> pdb=" O ALA E 79 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 95 removed outlier: 3.630A pdb=" N GLU E 92 " --> pdb=" O GLY E 88 " (cutoff:3.500A) Processing helix chain 'E' and resid 103 through 120 removed outlier: 3.578A pdb=" N ALA E 112 " --> pdb=" O HIS E 108 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU E 113 " --> pdb=" O TYR E 109 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL E 114 " --> pdb=" O MET E 110 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N PHE E 119 " --> pdb=" O ALA E 115 " (cutoff:3.500A) Processing helix chain 'D' and resid 12 through 17 removed outlier: 3.981A pdb=" N ILE D 16 " --> pdb=" O ALA D 12 " (cutoff:3.500A) Processing helix chain 'D' and resid 33 through 38 Processing helix chain 'D' and resid 38 through 48 removed outlier: 3.814A pdb=" N GLN D 42 " --> pdb=" O SER D 38 " (cutoff:3.500A) Processing helix chain 'D' and resid 60 through 76 removed outlier: 3.856A pdb=" N GLN D 64 " --> pdb=" O ARG D 60 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N TYR D 65 " --> pdb=" O ASP D 61 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 88 removed outlier: 3.742A pdb=" N ARG D 86 " --> pdb=" O VAL D 82 " (cutoff:3.500A) Processing helix chain 'D' and resid 99 through 120 removed outlier: 3.646A pdb=" N PHE D 106 " --> pdb=" O ARG D 102 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU D 113 " --> pdb=" O TYR D 109 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N TYR D 116 " --> pdb=" O ALA D 112 " (cutoff:3.500A) Processing helix chain 'C' and resid 7 through 18 removed outlier: 3.560A pdb=" N GLN C 11 " --> pdb=" O ASP C 7 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE C 16 " --> pdb=" O ALA C 12 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 32 Processing helix chain 'C' and resid 33 through 48 removed outlier: 3.651A pdb=" N ALA C 41 " --> pdb=" O LEU C 37 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLU C 46 " --> pdb=" O GLN C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 56 through 77 removed outlier: 3.690A pdb=" N ASP C 61 " --> pdb=" O PRO C 57 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N LYS C 62 " --> pdb=" O ALA C 58 " (cutoff:3.500A) Processing helix chain 'C' and resid 77 through 87 removed outlier: 3.601A pdb=" N VAL C 82 " --> pdb=" O LYS C 78 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N PHE C 83 " --> pdb=" O ALA C 79 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU C 85 " --> pdb=" O ARG C 81 " (cutoff:3.500A) Processing helix chain 'C' and resid 89 through 94 removed outlier: 3.971A pdb=" N ALA C 94 " --> pdb=" O LEU C 90 " (cutoff:3.500A) Processing helix chain 'C' and resid 99 through 120 removed outlier: 3.612A pdb=" N LEU C 103 " --> pdb=" O SER C 99 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA C 112 " --> pdb=" O HIS C 108 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL C 114 " --> pdb=" O MET C 110 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 13 removed outlier: 3.711A pdb=" N ALA B 12 " --> pdb=" O TYR B 8 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N GLU B 13 " --> pdb=" O VAL B 9 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 8 through 13' Processing helix chain 'B' and resid 31 through 36 removed outlier: 3.616A pdb=" N VAL B 35 " --> pdb=" O THR B 31 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N LEU B 36 " --> pdb=" O GLN B 32 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 31 through 36' Processing helix chain 'B' and resid 37 through 45 removed outlier: 3.618A pdb=" N GLN B 42 " --> pdb=" O SER B 38 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N LEU B 43 " --> pdb=" O LEU B 39 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ASP B 45 " --> pdb=" O ALA B 41 " (cutoff:3.500A) Processing helix chain 'B' and resid 65 through 77 removed outlier: 3.598A pdb=" N ARG B 69 " --> pdb=" O TYR B 65 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL B 71 " --> pdb=" O ARG B 67 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR B 72 " --> pdb=" O VAL B 68 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 80 No H-bonds generated for 'chain 'B' and resid 78 through 80' Processing helix chain 'B' and resid 81 through 86 removed outlier: 3.522A pdb=" N ARG B 86 " --> pdb=" O VAL B 82 " (cutoff:3.500A) Processing helix chain 'B' and resid 88 through 93 removed outlier: 3.651A pdb=" N GLU B 92 " --> pdb=" O GLY B 88 " (cutoff:3.500A) Processing helix chain 'B' and resid 102 through 106 Processing helix chain 'B' and resid 108 through 116 removed outlier: 3.723A pdb=" N ALA B 112 " --> pdb=" O HIS B 108 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N VAL B 114 " --> pdb=" O MET B 110 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N TYR B 116 " --> pdb=" O ALA B 112 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'K' and resid 207 through 219 removed outlier: 5.744A pdb=" N PHE K 209 " --> pdb=" O THR K 15 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N THR K 15 " --> pdb=" O PHE K 209 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N ASN K 211 " --> pdb=" O THR K 13 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N THR K 13 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N LYS K 7 " --> pdb=" O ALA K 217 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALA K 6 " --> pdb=" O VAL K 158 " (cutoff:3.500A) removed outlier: 6.008A pdb=" N SER K 153 " --> pdb=" O ARG K 102 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG K 102 " --> pdb=" O SER K 153 " (cutoff:3.500A) removed outlier: 7.752A pdb=" N GLY J 203 " --> pdb=" O LEU K 99 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N PHE K 101 " --> pdb=" O GLY J 203 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'K' and resid 48 through 49 Processing sheet with id=AA3, first strand: chain 'K' and resid 121 through 129 Processing sheet with id=AA4, first strand: chain 'G' and resid 121 through 128 removed outlier: 3.545A pdb=" N GLU G 122 " --> pdb=" O ARG G 143 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLU G 126 " --> pdb=" O ARG G 139 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'N' and resid 5 through 7 Processing sheet with id=AA6, first strand: chain 'N' and resid 247 through 250 removed outlier: 3.502A pdb=" N VAL N 304 " --> pdb=" O CYS N 367 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'N' and resid 21 through 27 removed outlier: 5.205A pdb=" N GLU N 24 " --> pdb=" O ALA N 125 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'N' and resid 32 through 34 removed outlier: 3.657A pdb=" N HIS N 32 " --> pdb=" O TYR N 39 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'N' and resid 220 through 221 removed outlier: 3.615A pdb=" N ARG N 239 " --> pdb=" O CYS N 221 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'N' and resid 224 through 226 removed outlier: 3.517A pdb=" N MET N 226 " --> pdb=" O LEU N 352 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'L' and resid 99 through 100 Processing sheet with id=AB3, first strand: chain 'L' and resid 99 through 100 removed outlier: 6.523A pdb=" N GLU L 9 " --> pdb=" O ALA L 214 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ALA L 214 " --> pdb=" O GLU L 9 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N THR L 11 " --> pdb=" O LEU L 212 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU L 212 " --> pdb=" O THR L 11 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'L' and resid 48 through 49 Processing sheet with id=AB5, first strand: chain 'L' and resid 121 through 128 removed outlier: 3.648A pdb=" N ASN L 137 " --> pdb=" O ALA L 128 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'J' and resid 149 through 150 removed outlier: 6.731A pdb=" N LYS J 7 " --> pdb=" O ALA J 217 " (cutoff:3.500A) removed outlier: 4.977A pdb=" N THR J 13 " --> pdb=" O ASN J 211 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ASN J 211 " --> pdb=" O THR J 13 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N THR J 15 " --> pdb=" O PHE J 209 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N PHE J 209 " --> pdb=" O THR J 15 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'J' and resid 149 through 150 removed outlier: 6.342A pdb=" N SER J 153 " --> pdb=" O ARG J 102 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG J 102 " --> pdb=" O SER J 153 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N GLY I 203 " --> pdb=" O LEU J 99 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N PHE J 101 " --> pdb=" O GLY I 203 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'J' and resid 48 through 49 Processing sheet with id=AB9, first strand: chain 'J' and resid 121 through 126 Processing sheet with id=AC1, first strand: chain 'I' and resid 207 through 218 removed outlier: 4.050A pdb=" N LEU I 212 " --> pdb=" O THR I 11 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N THR I 11 " --> pdb=" O LEU I 212 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ALA I 214 " --> pdb=" O GLU I 9 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N GLU I 9 " --> pdb=" O ALA I 214 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N ALA I 216 " --> pdb=" O LYS I 7 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N LYS I 7 " --> pdb=" O ALA I 216 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ALA I 6 " --> pdb=" O VAL I 158 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N SER I 153 " --> pdb=" O ARG I 102 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ARG I 102 " --> pdb=" O SER I 153 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N GLY H 203 " --> pdb=" O LEU I 99 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N PHE I 101 " --> pdb=" O GLY H 203 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 48 through 49 Processing sheet with id=AC3, first strand: chain 'I' and resid 121 through 129 Processing sheet with id=AC4, first strand: chain 'H' and resid 99 through 101 removed outlier: 3.592A pdb=" N VAL H 158 " --> pdb=" O ALA H 6 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 99 through 101 removed outlier: 3.592A pdb=" N VAL H 158 " --> pdb=" O ALA H 6 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N THR H 13 " --> pdb=" O ASN H 211 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N ASN H 211 " --> pdb=" O THR H 13 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N THR H 15 " --> pdb=" O PHE H 209 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N PHE H 209 " --> pdb=" O THR H 15 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 48 through 49 Processing sheet with id=AC7, first strand: chain 'H' and resid 121 through 129 removed outlier: 3.589A pdb=" N ARG H 139 " --> pdb=" O GLU H 126 " (cutoff:3.500A) 555 hydrogen bonds defined for protein. 1572 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 16 stacking parallelities Total time for adding SS restraints: 4.98 Time building geometry restraints manager: 7.75 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 5103 1.33 - 1.45: 3107 1.45 - 1.57: 10482 1.57 - 1.69: 93 1.69 - 1.81: 78 Bond restraints: 18863 Sorted by residual: bond pdb=" C GLU N 79 " pdb=" N PRO N 80 " ideal model delta sigma weight residual 1.334 1.388 -0.055 2.34e-02 1.83e+03 5.43e+00 bond pdb=" N THR L 133 " pdb=" CA THR L 133 " ideal model delta sigma weight residual 1.457 1.481 -0.024 1.29e-02 6.01e+03 3.32e+00 bond pdb=" C ASN I 108 " pdb=" N LYS I 109 " ideal model delta sigma weight residual 1.332 1.309 0.024 1.40e-02 5.10e+03 2.85e+00 bond pdb=" N GLU I 71 " pdb=" CA GLU I 71 " ideal model delta sigma weight residual 1.460 1.481 -0.021 1.42e-02 4.96e+03 2.27e+00 bond pdb=" N ARG L 98 " pdb=" CA ARG L 98 " ideal model delta sigma weight residual 1.458 1.483 -0.024 1.77e-02 3.19e+03 1.89e+00 ... (remaining 18858 not shown) Histogram of bond angle deviations from ideal: 100.16 - 106.91: 687 106.91 - 113.66: 10432 113.66 - 120.42: 7378 120.42 - 127.17: 6963 127.17 - 133.93: 192 Bond angle restraints: 25652 Sorted by residual: angle pdb=" C ALA I 235 " pdb=" N VAL I 236 " pdb=" CA VAL I 236 " ideal model delta sigma weight residual 121.70 129.26 -7.56 1.80e+00 3.09e-01 1.76e+01 angle pdb=" C PRO L 77 " pdb=" N ASN L 78 " pdb=" CA ASN L 78 " ideal model delta sigma weight residual 125.02 132.09 -7.07 1.76e+00 3.23e-01 1.61e+01 angle pdb=" CA THR L 133 " pdb=" CB THR L 133 " pdb=" CG2 THR L 133 " ideal model delta sigma weight residual 110.50 117.04 -6.54 1.70e+00 3.46e-01 1.48e+01 angle pdb=" C LEU N 345 " pdb=" N ARG N 346 " pdb=" CA ARG N 346 " ideal model delta sigma weight residual 122.82 128.26 -5.44 1.42e+00 4.96e-01 1.47e+01 angle pdb=" C SER H 210 " pdb=" N ASN H 211 " pdb=" CA ASN H 211 " ideal model delta sigma weight residual 122.82 128.08 -5.26 1.42e+00 4.96e-01 1.37e+01 ... (remaining 25647 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.98: 11274 35.98 - 71.95: 284 71.95 - 107.93: 36 107.93 - 143.91: 0 143.91 - 179.89: 2 Dihedral angle restraints: 11596 sinusoidal: 5197 harmonic: 6399 Sorted by residual: dihedral pdb=" CD BARG H 45 " pdb=" NE BARG H 45 " pdb=" CZ BARG H 45 " pdb=" NH1BARG H 45 " ideal model delta sinusoidal sigma weight residual 0.00 -179.89 179.89 1 1.00e+01 1.00e-02 1.92e+02 dihedral pdb=" O4' U O 39 " pdb=" C1' U O 39 " pdb=" N1 U O 39 " pdb=" C2 U O 39 " ideal model delta sinusoidal sigma weight residual 232.00 53.06 178.94 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" CA SER K 29 " pdb=" C SER K 29 " pdb=" N ALA K 30 " pdb=" CA ALA K 30 " ideal model delta harmonic sigma weight residual 180.00 153.97 26.03 0 5.00e+00 4.00e-02 2.71e+01 ... (remaining 11593 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.054: 2401 0.054 - 0.108: 458 0.108 - 0.163: 81 0.163 - 0.217: 4 0.217 - 0.271: 2 Chirality restraints: 2946 Sorted by residual: chirality pdb=" CB ILE K 31 " pdb=" CA ILE K 31 " pdb=" CG1 ILE K 31 " pdb=" CG2 ILE K 31 " both_signs ideal model delta sigma weight residual False 2.64 2.37 0.27 2.00e-01 2.50e+01 1.83e+00 chirality pdb=" CA THR L 133 " pdb=" N THR L 133 " pdb=" C THR L 133 " pdb=" CB THR L 133 " both_signs ideal model delta sigma weight residual False 2.53 2.31 0.22 2.00e-01 2.50e+01 1.20e+00 chirality pdb=" CA TYR D 8 " pdb=" N TYR D 8 " pdb=" C TYR D 8 " pdb=" CB TYR D 8 " both_signs ideal model delta sigma weight residual False 2.51 2.32 0.19 2.00e-01 2.50e+01 9.10e-01 ... (remaining 2943 not shown) Planarity restraints: 3158 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP N 129 " 0.039 5.00e-02 4.00e+02 5.95e-02 5.66e+00 pdb=" N PRO N 130 " -0.103 5.00e-02 4.00e+02 pdb=" CA PRO N 130 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO N 130 " 0.033 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS J 76 " -0.038 5.00e-02 4.00e+02 5.78e-02 5.34e+00 pdb=" N PRO J 77 " 0.100 5.00e-02 4.00e+02 pdb=" CA PRO J 77 " -0.030 5.00e-02 4.00e+02 pdb=" CD PRO J 77 " -0.032 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS H 76 " -0.037 5.00e-02 4.00e+02 5.62e-02 5.05e+00 pdb=" N PRO H 77 " 0.097 5.00e-02 4.00e+02 pdb=" CA PRO H 77 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO H 77 " -0.031 5.00e-02 4.00e+02 ... (remaining 3155 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 4476 2.79 - 3.32: 14637 3.32 - 3.85: 28358 3.85 - 4.37: 35038 4.37 - 4.90: 60619 Nonbonded interactions: 143128 Sorted by model distance: nonbonded pdb=" O MET K 95 " pdb=" O2' A O 29 " model vdw 2.263 2.440 nonbonded pdb=" OG SER C 99 " pdb=" OD1 ASP C 101 " model vdw 2.303 2.440 nonbonded pdb=" OG SER F 99 " pdb=" OD1 ASP F 101 " model vdw 2.303 2.440 nonbonded pdb=" OG1 THR G 15 " pdb=" O LYS G 208 " model vdw 2.320 2.440 nonbonded pdb=" O LEU D 36 " pdb=" OG1 THR D 40 " model vdw 2.320 2.440 ... (remaining 143123 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 'C' selection = (chain 'D' and resid 2 through 125) selection = (chain 'E' and resid 2 through 125) selection = chain 'F' } ncs_group { reference = (chain 'H' and (resid 2 through 44 or resid 46 through 235 or (resid 236 and (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2)))) selection = (chain 'I' and (resid 2 through 44 or resid 46 through 235 or (resid 236 and (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2)))) selection = (chain 'J' and (resid 2 through 44 or resid 46 through 235 or (resid 236 and (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2)))) selection = (chain 'K' and (resid 2 through 44 or resid 46 through 235 or (resid 236 and (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2)))) selection = (chain 'L' and (resid 2 through 44 or resid 46 through 236)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 13.050 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 26.700 Check model and map are aligned: 0.140 Set scattering table: 0.210 Process input model: 59.230 Find NCS groups from input model: 0.990 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 102.950 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8496 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 : 0.004 0.055 18863 Z= 0.234 Angle : 0.654 9.123 25652 Z= 0.379 Chirality : 0.044 0.271 2946 Planarity : 0.006 0.059 3158 Dihedral : 15.439 179.886 7490 Min Nonbonded Distance : 2.263 Molprobity Statistics. All-atom Clashscore : 3.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.97 % Favored : 96.03 % Rotamer: Outliers : 5.46 % Allowed : 8.41 % Favored : 86.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: -5.02 (0.13), residues: 2194 helix: -4.85 (0.05), residues: 809 sheet: -1.45 (0.27), residues: 332 loop : -2.59 (0.15), residues: 1053 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP N 77 HIS 0.003 0.001 HIS N 32 PHE 0.018 0.001 PHE N 317 TYR 0.023 0.002 TYR D 8 ARG 0.004 0.000 ARG J 59 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 402 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 101 poor density : 301 time to evaluate : 2.139 Fit side-chains revert: symmetry clash REVERT: G 135 LYS cc_start: 0.7359 (tmtt) cc_final: 0.7156 (pttp) REVERT: G 143 ARG cc_start: 0.7885 (ptt180) cc_final: 0.7004 (ptt-90) REVERT: G 145 ILE cc_start: 0.7791 (pt) cc_final: 0.7306 (pt) REVERT: G 206 GLN cc_start: 0.7229 (tt0) cc_final: 0.6982 (tt0) REVERT: N 56 LYS cc_start: 0.8804 (tmtt) cc_final: 0.7993 (ttpp) REVERT: N 94 GLU cc_start: 0.7368 (tt0) cc_final: 0.6910 (tt0) REVERT: N 254 VAL cc_start: 0.9226 (OUTLIER) cc_final: 0.8937 (p) REVERT: L 36 LYS cc_start: 0.8103 (mttt) cc_final: 0.7777 (mtpt) REVERT: L 149 GLU cc_start: 0.7736 (OUTLIER) cc_final: 0.7406 (mt-10) REVERT: L 168 LYS cc_start: 0.8618 (tmtt) cc_final: 0.8292 (tptt) REVERT: J 28 PHE cc_start: 0.7209 (OUTLIER) cc_final: 0.6433 (m-80) REVERT: I 54 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8938 (tt) REVERT: I 194 ASP cc_start: 0.7987 (OUTLIER) cc_final: 0.7754 (t70) REVERT: H 168 LYS cc_start: 0.7700 (mmtm) cc_final: 0.7473 (mmtm) REVERT: H 215 ARG cc_start: 0.6915 (ttp80) cc_final: 0.6676 (ttp80) REVERT: F 13 GLU cc_start: 0.8218 (tm-30) cc_final: 0.7903 (tt0) REVERT: F 43 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8819 (tt) REVERT: F 46 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7713 (mt-10) REVERT: F 73 GLN cc_start: 0.8417 (tp-100) cc_final: 0.8091 (tp40) REVERT: F 76 ARG cc_start: 0.7964 (OUTLIER) cc_final: 0.7201 (ptt-90) REVERT: F 95 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.7337 (mp-120) REVERT: F 103 LEU cc_start: 0.8383 (OUTLIER) cc_final: 0.8030 (tt) REVERT: E 21 LYS cc_start: 0.8451 (mmtt) cc_final: 0.8198 (mmmt) REVERT: D 22 LYS cc_start: 0.8507 (mtpp) cc_final: 0.8160 (tppt) REVERT: C 10 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8117 (mtmm) REVERT: C 86 ARG cc_start: 0.7651 (ttm170) cc_final: 0.7402 (mtt180) REVERT: B 83 PHE cc_start: 0.6487 (OUTLIER) cc_final: 0.5609 (t80) outliers start: 101 outliers final: 44 residues processed: 387 average time/residue: 0.3596 time to fit residues: 196.2875 Evaluate side-chains 301 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 246 time to evaluate : 2.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 110 ASP Chi-restraints excluded: chain K residue 166 GLU Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain N residue 4 TYR Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 38 VAL Chi-restraints excluded: chain N residue 44 GLU Chi-restraints excluded: chain N residue 46 LEU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 155 HIS Chi-restraints excluded: chain N residue 191 ASN Chi-restraints excluded: chain N residue 254 VAL Chi-restraints excluded: chain N residue 259 THR Chi-restraints excluded: chain N residue 345 LEU Chi-restraints excluded: chain L residue 11 THR Chi-restraints excluded: chain L residue 15 THR Chi-restraints excluded: chain L residue 87 LEU Chi-restraints excluded: chain L residue 96 THR Chi-restraints excluded: chain L residue 149 GLU Chi-restraints excluded: chain L residue 155 VAL Chi-restraints excluded: chain L residue 207 VAL Chi-restraints excluded: chain J residue 28 PHE Chi-restraints excluded: chain J residue 35 ASP Chi-restraints excluded: chain J residue 218 VAL Chi-restraints excluded: chain I residue 2 THR Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 194 ASP Chi-restraints excluded: chain I residue 218 VAL Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain H residue 15 THR Chi-restraints excluded: chain H residue 54 LEU Chi-restraints excluded: chain H residue 233 LEU Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 68 VAL Chi-restraints excluded: chain F residue 76 ARG Chi-restraints excluded: chain F residue 91 ASP Chi-restraints excluded: chain F residue 95 GLN Chi-restraints excluded: chain F residue 103 LEU Chi-restraints excluded: chain E residue 29 THR Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 91 ASP Chi-restraints excluded: chain D residue 35 VAL Chi-restraints excluded: chain D residue 40 THR Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain C residue 10 LYS Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 43 LEU Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 83 PHE Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 104 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 221 random chunks: chunk 186 optimal weight: 3.9990 chunk 167 optimal weight: 1.9990 chunk 92 optimal weight: 3.9990 chunk 57 optimal weight: 3.9990 chunk 112 optimal weight: 0.6980 chunk 89 optimal weight: 0.8980 chunk 173 optimal weight: 3.9990 chunk 67 optimal weight: 3.9990 chunk 105 optimal weight: 3.9990 chunk 128 optimal weight: 5.9990 chunk 200 optimal weight: 0.6980 overall best weight: 1.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 78 ASN K 127 ASN K 182 ASN G 130 ASN G 140 GLN N 53 HIS N 160 GLN ** N 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 283 GLN N 338 HIS L 21 GLN L 182 ASN L 230 ASN J 78 ASN I 21 GLN H 78 ASN H 211 ASN F 73 GLN E 5 GLN E 11 GLN E 42 GLN E 73 GLN D 32 GLN D 48 GLN C 32 GLN B 32 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8503 moved from start: 0.1592 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 18863 Z= 0.299 Angle : 0.605 7.354 25652 Z= 0.322 Chirality : 0.043 0.244 2946 Planarity : 0.005 0.048 3158 Dihedral : 13.707 178.848 3285 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.44 % Favored : 94.56 % Rotamer: Outliers : 4.50 % Allowed : 11.68 % Favored : 83.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.62 (0.15), residues: 2194 helix: -3.09 (0.13), residues: 841 sheet: -1.05 (0.28), residues: 318 loop : -2.14 (0.16), residues: 1035 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP N 77 HIS 0.005 0.001 HIS N 32 PHE 0.019 0.001 PHE N 317 TYR 0.023 0.002 TYR H 204 ARG 0.004 0.000 ARG N 170 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 322 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 239 time to evaluate : 2.086 Fit side-chains revert: symmetry clash REVERT: G 120 LEU cc_start: 0.6504 (OUTLIER) cc_final: 0.5927 (mm) REVERT: G 131 ARG cc_start: 0.5842 (OUTLIER) cc_final: 0.3738 (mmt90) REVERT: G 135 LYS cc_start: 0.7108 (tmtt) cc_final: 0.6593 (pttp) REVERT: N 81 ASN cc_start: 0.7287 (OUTLIER) cc_final: 0.6584 (p0) REVERT: N 94 GLU cc_start: 0.7012 (tt0) cc_final: 0.6609 (tt0) REVERT: N 224 MET cc_start: 0.5314 (mtm) cc_final: 0.4964 (mpp) REVERT: N 239 ARG cc_start: 0.8329 (OUTLIER) cc_final: 0.7026 (ptp90) REVERT: N 282 ASN cc_start: 0.8047 (t0) cc_final: 0.7807 (t0) REVERT: N 286 TYR cc_start: 0.7561 (OUTLIER) cc_final: 0.6605 (p90) REVERT: L 36 LYS cc_start: 0.7934 (mttt) cc_final: 0.7730 (mtpt) REVERT: L 149 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7487 (mt-10) REVERT: J 28 PHE cc_start: 0.7146 (OUTLIER) cc_final: 0.6308 (m-80) REVERT: I 194 ASP cc_start: 0.7987 (t70) cc_final: 0.7750 (t70) REVERT: H 160 PHE cc_start: 0.7448 (m-80) cc_final: 0.6888 (t80) REVERT: H 215 ARG cc_start: 0.7254 (ttp80) cc_final: 0.7036 (ttp80) REVERT: F 73 GLN cc_start: 0.8536 (tp40) cc_final: 0.7771 (tp40) REVERT: F 76 ARG cc_start: 0.8049 (OUTLIER) cc_final: 0.7378 (ptt-90) REVERT: E 21 LYS cc_start: 0.8286 (mmtt) cc_final: 0.8033 (mmmt) REVERT: E 121 ASP cc_start: 0.8214 (t0) cc_final: 0.7986 (t0) REVERT: D 22 LYS cc_start: 0.8454 (mtpp) cc_final: 0.8096 (tppt) REVERT: D 59 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8730 (tt) REVERT: C 85 GLU cc_start: 0.7911 (pp20) cc_final: 0.7658 (pp20) REVERT: C 101 ASP cc_start: 0.8056 (p0) cc_final: 0.7815 (p0) REVERT: C 105 LYS cc_start: 0.8803 (mmtm) cc_final: 0.8480 (mmtt) REVERT: C 118 LYS cc_start: 0.8287 (ttpp) cc_final: 0.7849 (ttpp) REVERT: B 83 PHE cc_start: 0.6485 (OUTLIER) cc_final: 0.5812 (t80) outliers start: 83 outliers final: 56 residues processed: 302 average time/residue: 0.3596 time to fit residues: 154.8472 Evaluate side-chains 295 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 229 time to evaluate : 2.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 110 ASP Chi-restraints excluded: chain K residue 166 GLU Chi-restraints excluded: chain K residue 167 GLN Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 131 ARG Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain N residue 4 TYR Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 46 LEU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 100 ILE Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 191 ASN Chi-restraints excluded: chain N residue 239 ARG Chi-restraints excluded: chain N residue 286 TYR Chi-restraints excluded: chain N residue 300 VAL Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain N residue 339 VAL Chi-restraints excluded: chain N residue 345 LEU Chi-restraints excluded: chain L residue 11 THR Chi-restraints excluded: chain L residue 87 LEU Chi-restraints excluded: chain L residue 96 THR Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 149 GLU Chi-restraints excluded: chain L residue 207 VAL Chi-restraints excluded: chain J residue 28 PHE Chi-restraints excluded: chain J residue 35 ASP Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain I residue 2 THR Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 167 GLN Chi-restraints excluded: chain I residue 218 VAL Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain H residue 15 THR Chi-restraints excluded: chain H residue 35 ASP Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain F residue 33 LEU Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 68 VAL Chi-restraints excluded: chain F residue 76 ARG Chi-restraints excluded: chain F residue 91 ASP Chi-restraints excluded: chain F residue 95 GLN Chi-restraints excluded: chain E residue 3 VAL Chi-restraints excluded: chain E residue 25 ASP Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 91 ASP Chi-restraints excluded: chain D residue 10 LYS Chi-restraints excluded: chain D residue 35 VAL Chi-restraints excluded: chain D residue 40 THR Chi-restraints excluded: chain D residue 54 ASN Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 43 LEU Chi-restraints excluded: chain C residue 91 ASP Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 83 PHE Chi-restraints excluded: chain B residue 90 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 221 random chunks: chunk 111 optimal weight: 0.9980 chunk 62 optimal weight: 0.9990 chunk 167 optimal weight: 0.9980 chunk 136 optimal weight: 0.9980 chunk 55 optimal weight: 8.9990 chunk 201 optimal weight: 7.9990 chunk 217 optimal weight: 4.9990 chunk 179 optimal weight: 1.9990 chunk 199 optimal weight: 3.9990 chunk 68 optimal weight: 4.9990 chunk 161 optimal weight: 0.0370 overall best weight: 0.8060 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 32 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8451 moved from start: 0.1884 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 18863 Z= 0.168 Angle : 0.503 6.130 25652 Z= 0.267 Chirality : 0.040 0.207 2946 Planarity : 0.004 0.040 3158 Dihedral : 13.260 179.651 3256 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.97 % Favored : 96.03 % Rotamer: Outliers : 3.70 % Allowed : 13.23 % Favored : 83.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: -2.59 (0.16), residues: 2194 helix: -1.90 (0.16), residues: 836 sheet: -0.76 (0.28), residues: 328 loop : -1.78 (0.17), residues: 1030 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP N 77 HIS 0.006 0.001 HIS N 32 PHE 0.011 0.001 PHE N 317 TYR 0.017 0.001 TYR D 8 ARG 0.005 0.000 ARG D 76 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 313 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 245 time to evaluate : 2.081 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 135 LYS cc_start: 0.6916 (tmtt) cc_final: 0.6624 (pttp) REVERT: N 81 ASN cc_start: 0.7090 (OUTLIER) cc_final: 0.6385 (p0) REVERT: N 94 GLU cc_start: 0.6773 (tt0) cc_final: 0.6405 (tt0) REVERT: N 282 ASN cc_start: 0.8130 (t0) cc_final: 0.7857 (t0) REVERT: N 286 TYR cc_start: 0.7532 (OUTLIER) cc_final: 0.6494 (p90) REVERT: L 149 GLU cc_start: 0.7690 (OUTLIER) cc_final: 0.7488 (mt-10) REVERT: J 28 PHE cc_start: 0.6970 (OUTLIER) cc_final: 0.6088 (m-80) REVERT: I 194 ASP cc_start: 0.7935 (OUTLIER) cc_final: 0.7624 (t70) REVERT: H 160 PHE cc_start: 0.7270 (m-80) cc_final: 0.6779 (t80) REVERT: H 215 ARG cc_start: 0.7306 (ttp80) cc_final: 0.7022 (ttp80) REVERT: F 73 GLN cc_start: 0.8671 (tp40) cc_final: 0.7766 (tp40) REVERT: D 22 LYS cc_start: 0.8505 (mtpp) cc_final: 0.8102 (tppt) REVERT: D 59 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8771 (tt) REVERT: C 85 GLU cc_start: 0.7849 (pp20) cc_final: 0.7604 (pp20) REVERT: C 86 ARG cc_start: 0.7595 (ttm170) cc_final: 0.7252 (mtt180) REVERT: C 118 LYS cc_start: 0.8164 (ttpp) cc_final: 0.7822 (ttpp) REVERT: B 83 PHE cc_start: 0.6329 (OUTLIER) cc_final: 0.5689 (t80) outliers start: 68 outliers final: 45 residues processed: 291 average time/residue: 0.3694 time to fit residues: 153.6726 Evaluate side-chains 285 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 233 time to evaluate : 2.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 11 THR Chi-restraints excluded: chain K residue 48 MET Chi-restraints excluded: chain K residue 110 ASP Chi-restraints excluded: chain K residue 167 GLN Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 123 VAL Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain N residue 4 TYR Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 32 HIS Chi-restraints excluded: chain N residue 46 LEU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 100 ILE Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 286 TYR Chi-restraints excluded: chain N residue 299 ILE Chi-restraints excluded: chain N residue 339 VAL Chi-restraints excluded: chain N residue 345 LEU Chi-restraints excluded: chain L residue 11 THR Chi-restraints excluded: chain L residue 87 LEU Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 149 GLU Chi-restraints excluded: chain J residue 26 ASP Chi-restraints excluded: chain J residue 28 PHE Chi-restraints excluded: chain J residue 35 ASP Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 194 ASP Chi-restraints excluded: chain I residue 218 VAL Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain F residue 33 LEU Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 91 ASP Chi-restraints excluded: chain F residue 95 GLN Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain E residue 3 VAL Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 91 ASP Chi-restraints excluded: chain D residue 54 ASN Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 91 ASP Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 83 PHE Chi-restraints excluded: chain B residue 90 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 221 random chunks: chunk 198 optimal weight: 0.6980 chunk 151 optimal weight: 5.9990 chunk 104 optimal weight: 3.9990 chunk 22 optimal weight: 0.9980 chunk 95 optimal weight: 4.9990 chunk 135 optimal weight: 2.9990 chunk 201 optimal weight: 6.9990 chunk 213 optimal weight: 0.8980 chunk 105 optimal weight: 0.7980 chunk 191 optimal weight: 1.9990 chunk 57 optimal weight: 0.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 32 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8455 moved from start: 0.2037 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 18863 Z= 0.181 Angle : 0.502 7.163 25652 Z= 0.265 Chirality : 0.040 0.207 2946 Planarity : 0.004 0.039 3158 Dihedral : 13.059 179.479 3238 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 6.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.71 % Favored : 95.29 % Rotamer: Outliers : 4.12 % Allowed : 13.02 % Favored : 82.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: -2.07 (0.17), residues: 2194 helix: -1.23 (0.17), residues: 831 sheet: -0.80 (0.28), residues: 344 loop : -1.61 (0.18), residues: 1019 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP N 77 HIS 0.005 0.001 HIS N 32 PHE 0.012 0.001 PHE N 317 TYR 0.017 0.001 TYR D 8 ARG 0.003 0.000 ARG C 76 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 314 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 238 time to evaluate : 2.167 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 131 ARG cc_start: 0.5772 (OUTLIER) cc_final: 0.5311 (ttm170) REVERT: G 135 LYS cc_start: 0.6938 (tmtt) cc_final: 0.6667 (pttp) REVERT: N 81 ASN cc_start: 0.7111 (OUTLIER) cc_final: 0.6375 (p0) REVERT: N 282 ASN cc_start: 0.8198 (t0) cc_final: 0.7962 (t0) REVERT: N 286 TYR cc_start: 0.7507 (OUTLIER) cc_final: 0.6502 (p90) REVERT: L 206 GLN cc_start: 0.8402 (OUTLIER) cc_final: 0.7639 (tt0) REVERT: I 194 ASP cc_start: 0.7946 (OUTLIER) cc_final: 0.7626 (t70) REVERT: H 160 PHE cc_start: 0.7292 (m-80) cc_final: 0.6812 (t80) REVERT: F 73 GLN cc_start: 0.8666 (tp40) cc_final: 0.7510 (tp40) REVERT: F 76 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7213 (ptt-90) REVERT: D 22 LYS cc_start: 0.8479 (mtpp) cc_final: 0.8059 (tppt) REVERT: D 59 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8772 (tt) REVERT: C 86 ARG cc_start: 0.7547 (ttm170) cc_final: 0.7282 (mtt90) REVERT: B 83 PHE cc_start: 0.6260 (OUTLIER) cc_final: 0.5550 (t80) outliers start: 76 outliers final: 51 residues processed: 291 average time/residue: 0.3614 time to fit residues: 149.0769 Evaluate side-chains 292 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 233 time to evaluate : 1.984 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 11 THR Chi-restraints excluded: chain K residue 48 MET Chi-restraints excluded: chain K residue 75 ARG Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain K residue 110 ASP Chi-restraints excluded: chain K residue 167 GLN Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 123 VAL Chi-restraints excluded: chain G residue 131 ARG Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain N residue 4 TYR Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 32 HIS Chi-restraints excluded: chain N residue 46 LEU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 100 ILE Chi-restraints excluded: chain N residue 104 ARG Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 286 TYR Chi-restraints excluded: chain N residue 299 ILE Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain N residue 339 VAL Chi-restraints excluded: chain L residue 11 THR Chi-restraints excluded: chain L residue 96 THR Chi-restraints excluded: chain L residue 206 GLN Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 167 GLN Chi-restraints excluded: chain I residue 194 ASP Chi-restraints excluded: chain I residue 218 VAL Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain F residue 33 LEU Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 68 VAL Chi-restraints excluded: chain F residue 76 ARG Chi-restraints excluded: chain F residue 91 ASP Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain E residue 3 VAL Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 91 ASP Chi-restraints excluded: chain D residue 54 ASN Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 91 ASP Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 61 ASP Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 83 PHE Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 90 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 221 random chunks: chunk 177 optimal weight: 5.9990 chunk 121 optimal weight: 2.9990 chunk 3 optimal weight: 0.0670 chunk 159 optimal weight: 3.9990 chunk 88 optimal weight: 3.9990 chunk 182 optimal weight: 1.9990 chunk 147 optimal weight: 0.2980 chunk 0 optimal weight: 3.9990 chunk 109 optimal weight: 1.9990 chunk 191 optimal weight: 3.9990 chunk 53 optimal weight: 10.0000 overall best weight: 1.4724 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 32 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8488 moved from start: 0.2115 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 18863 Z= 0.267 Angle : 0.547 7.454 25652 Z= 0.288 Chirality : 0.042 0.223 2946 Planarity : 0.004 0.054 3158 Dihedral : 12.926 179.192 3224 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.89 % Favored : 95.11 % Rotamer: Outliers : 4.66 % Allowed : 13.50 % Favored : 81.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: -1.82 (0.17), residues: 2194 helix: -0.90 (0.18), residues: 817 sheet: -0.71 (0.28), residues: 339 loop : -1.55 (0.18), residues: 1038 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP N 77 HIS 0.005 0.001 HIS N 32 PHE 0.016 0.001 PHE N 317 TYR 0.018 0.002 TYR D 8 ARG 0.007 0.000 ARG C 76 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 318 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 86 poor density : 232 time to evaluate : 2.207 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 120 LEU cc_start: 0.6413 (OUTLIER) cc_final: 0.5829 (mm) REVERT: G 135 LYS cc_start: 0.7242 (tmtt) cc_final: 0.6911 (pttp) REVERT: N 81 ASN cc_start: 0.7096 (OUTLIER) cc_final: 0.6354 (p0) REVERT: N 282 ASN cc_start: 0.8195 (t0) cc_final: 0.7995 (t0) REVERT: N 286 TYR cc_start: 0.7528 (OUTLIER) cc_final: 0.6485 (p90) REVERT: L 206 GLN cc_start: 0.8496 (OUTLIER) cc_final: 0.7793 (tt0) REVERT: I 194 ASP cc_start: 0.7957 (OUTLIER) cc_final: 0.7639 (t70) REVERT: H 160 PHE cc_start: 0.7404 (m-80) cc_final: 0.6880 (t80) REVERT: F 73 GLN cc_start: 0.8715 (tp40) cc_final: 0.7485 (tp40) REVERT: F 76 ARG cc_start: 0.8151 (OUTLIER) cc_final: 0.7274 (ptt-90) REVERT: F 95 GLN cc_start: 0.8476 (OUTLIER) cc_final: 0.7322 (mp10) REVERT: D 59 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8794 (tt) REVERT: C 85 GLU cc_start: 0.7810 (pp20) cc_final: 0.7593 (pp20) REVERT: C 86 ARG cc_start: 0.7586 (ttm170) cc_final: 0.7230 (mtt90) REVERT: B 83 PHE cc_start: 0.6369 (OUTLIER) cc_final: 0.5685 (t80) outliers start: 86 outliers final: 63 residues processed: 291 average time/residue: 0.3562 time to fit residues: 148.5265 Evaluate side-chains 303 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 231 time to evaluate : 2.021 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 11 THR Chi-restraints excluded: chain K residue 48 MET Chi-restraints excluded: chain K residue 75 ARG Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain K residue 110 ASP Chi-restraints excluded: chain K residue 167 GLN Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 123 VAL Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 194 ASP Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain N residue 4 TYR Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 32 HIS Chi-restraints excluded: chain N residue 46 LEU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 100 ILE Chi-restraints excluded: chain N residue 104 ARG Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 191 ASN Chi-restraints excluded: chain N residue 286 TYR Chi-restraints excluded: chain N residue 299 ILE Chi-restraints excluded: chain N residue 300 VAL Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain N residue 339 VAL Chi-restraints excluded: chain N residue 345 LEU Chi-restraints excluded: chain L residue 11 THR Chi-restraints excluded: chain L residue 206 GLN Chi-restraints excluded: chain L residue 210 SER Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 167 GLN Chi-restraints excluded: chain I residue 194 ASP Chi-restraints excluded: chain I residue 218 VAL Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain H residue 15 THR Chi-restraints excluded: chain H residue 35 ASP Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain F residue 5 GLN Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain F residue 33 LEU Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 68 VAL Chi-restraints excluded: chain F residue 76 ARG Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain F residue 91 ASP Chi-restraints excluded: chain F residue 95 GLN Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain E residue 3 VAL Chi-restraints excluded: chain E residue 61 ASP Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 91 ASP Chi-restraints excluded: chain D residue 10 LYS Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 91 ASP Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 61 ASP Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 83 PHE Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 104 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 221 random chunks: chunk 71 optimal weight: 0.0980 chunk 192 optimal weight: 0.9990 chunk 42 optimal weight: 2.9990 chunk 125 optimal weight: 2.9990 chunk 52 optimal weight: 4.9990 chunk 213 optimal weight: 9.9990 chunk 177 optimal weight: 5.9990 chunk 99 optimal weight: 1.9990 chunk 17 optimal weight: 2.9990 chunk 70 optimal weight: 3.9990 chunk 112 optimal weight: 2.9990 overall best weight: 1.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 32 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8506 moved from start: 0.2190 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 18863 Z= 0.323 Angle : 0.580 7.998 25652 Z= 0.304 Chirality : 0.043 0.236 2946 Planarity : 0.004 0.048 3158 Dihedral : 12.998 179.219 3224 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 7.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.39 % Favored : 94.61 % Rotamer: Outliers : 4.82 % Allowed : 13.82 % Favored : 81.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: -1.69 (0.17), residues: 2194 helix: -0.75 (0.18), residues: 811 sheet: -0.67 (0.28), residues: 344 loop : -1.51 (0.18), residues: 1039 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP N 77 HIS 0.005 0.001 HIS N 32 PHE 0.016 0.001 PHE N 317 TYR 0.020 0.002 TYR H 204 ARG 0.005 0.000 ARG C 76 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 316 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 228 time to evaluate : 2.126 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 120 LEU cc_start: 0.6425 (OUTLIER) cc_final: 0.5819 (mm) REVERT: G 135 LYS cc_start: 0.7210 (tmtt) cc_final: 0.6994 (pttp) REVERT: N 81 ASN cc_start: 0.7119 (OUTLIER) cc_final: 0.6380 (p0) REVERT: N 286 TYR cc_start: 0.7563 (OUTLIER) cc_final: 0.6523 (p90) REVERT: L 149 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7615 (mm-30) REVERT: L 206 GLN cc_start: 0.8521 (OUTLIER) cc_final: 0.7860 (tt0) REVERT: I 194 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7655 (t70) REVERT: H 160 PHE cc_start: 0.7401 (m-80) cc_final: 0.6897 (t80) REVERT: H 215 ARG cc_start: 0.7290 (ttp80) cc_final: 0.7041 (ttp80) REVERT: F 76 ARG cc_start: 0.8141 (OUTLIER) cc_final: 0.7239 (ptt-90) REVERT: F 95 GLN cc_start: 0.8486 (OUTLIER) cc_final: 0.7317 (mp10) REVERT: F 124 GLU cc_start: 0.8667 (mt-10) cc_final: 0.8442 (mt-10) REVERT: D 59 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8787 (tt) REVERT: C 85 GLU cc_start: 0.7806 (pp20) cc_final: 0.7601 (pp20) REVERT: B 83 PHE cc_start: 0.6369 (OUTLIER) cc_final: 0.5703 (t80) outliers start: 88 outliers final: 68 residues processed: 291 average time/residue: 0.3532 time to fit residues: 146.6374 Evaluate side-chains 301 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 223 time to evaluate : 2.069 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 11 THR Chi-restraints excluded: chain K residue 48 MET Chi-restraints excluded: chain K residue 75 ARG Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain K residue 110 ASP Chi-restraints excluded: chain K residue 166 GLU Chi-restraints excluded: chain K residue 167 GLN Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 123 VAL Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 194 ASP Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 32 HIS Chi-restraints excluded: chain N residue 46 LEU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 100 ILE Chi-restraints excluded: chain N residue 104 ARG Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 191 ASN Chi-restraints excluded: chain N residue 201 LEU Chi-restraints excluded: chain N residue 286 TYR Chi-restraints excluded: chain N residue 299 ILE Chi-restraints excluded: chain N residue 300 VAL Chi-restraints excluded: chain N residue 317 PHE Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain N residue 339 VAL Chi-restraints excluded: chain N residue 345 LEU Chi-restraints excluded: chain L residue 11 THR Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 149 GLU Chi-restraints excluded: chain L residue 206 GLN Chi-restraints excluded: chain L residue 210 SER Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 167 GLN Chi-restraints excluded: chain I residue 194 ASP Chi-restraints excluded: chain I residue 218 VAL Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain H residue 15 THR Chi-restraints excluded: chain H residue 35 ASP Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 137 ASN Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain H residue 233 LEU Chi-restraints excluded: chain F residue 5 GLN Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain F residue 33 LEU Chi-restraints excluded: chain F residue 38 SER Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 68 VAL Chi-restraints excluded: chain F residue 76 ARG Chi-restraints excluded: chain F residue 91 ASP Chi-restraints excluded: chain F residue 95 GLN Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain E residue 3 VAL Chi-restraints excluded: chain E residue 61 ASP Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 91 ASP Chi-restraints excluded: chain D residue 10 LYS Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 91 ASP Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 61 ASP Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 83 PHE Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 104 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 221 random chunks: chunk 206 optimal weight: 2.9990 chunk 24 optimal weight: 5.9990 chunk 121 optimal weight: 1.9990 chunk 156 optimal weight: 6.9990 chunk 120 optimal weight: 0.1980 chunk 179 optimal weight: 3.9990 chunk 119 optimal weight: 1.9990 chunk 213 optimal weight: 7.9990 chunk 133 optimal weight: 0.3980 chunk 129 optimal weight: 2.9990 chunk 98 optimal weight: 1.9990 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 155 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8485 moved from start: 0.2243 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 18863 Z= 0.244 Angle : 0.540 8.134 25652 Z= 0.284 Chirality : 0.042 0.228 2946 Planarity : 0.004 0.041 3158 Dihedral : 12.920 179.518 3222 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 4.82 % Allowed : 14.41 % Favored : 80.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: -1.54 (0.17), residues: 2194 helix: -0.57 (0.18), residues: 817 sheet: -0.62 (0.28), residues: 344 loop : -1.47 (0.18), residues: 1033 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP N 77 HIS 0.005 0.001 HIS N 32 PHE 0.013 0.001 PHE N 317 TYR 0.018 0.002 TYR N 4 ARG 0.005 0.000 ARG C 76 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 316 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 228 time to evaluate : 2.255 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 120 LEU cc_start: 0.6402 (OUTLIER) cc_final: 0.5776 (mm) REVERT: N 81 ASN cc_start: 0.7059 (OUTLIER) cc_final: 0.6330 (p0) REVERT: N 104 ARG cc_start: 0.5172 (OUTLIER) cc_final: 0.4172 (mtm180) REVERT: N 226 MET cc_start: 0.7815 (mtm) cc_final: 0.7489 (mtt) REVERT: N 286 TYR cc_start: 0.7587 (OUTLIER) cc_final: 0.6449 (p90) REVERT: L 206 GLN cc_start: 0.8466 (OUTLIER) cc_final: 0.7780 (tt0) REVERT: I 194 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7626 (t70) REVERT: H 160 PHE cc_start: 0.7375 (m-80) cc_final: 0.6925 (t80) REVERT: F 76 ARG cc_start: 0.8141 (OUTLIER) cc_final: 0.7216 (ptt-90) REVERT: F 95 GLN cc_start: 0.8477 (OUTLIER) cc_final: 0.7323 (mp10) REVERT: D 59 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8821 (tt) REVERT: C 85 GLU cc_start: 0.7796 (pp20) cc_final: 0.7587 (pp20) REVERT: B 83 PHE cc_start: 0.6367 (OUTLIER) cc_final: 0.5699 (t80) outliers start: 88 outliers final: 71 residues processed: 292 average time/residue: 0.3579 time to fit residues: 150.9516 Evaluate side-chains 305 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 224 time to evaluate : 2.131 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 11 THR Chi-restraints excluded: chain K residue 48 MET Chi-restraints excluded: chain K residue 75 ARG Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain K residue 110 ASP Chi-restraints excluded: chain K residue 166 GLU Chi-restraints excluded: chain K residue 167 GLN Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 123 VAL Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 194 ASP Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 32 HIS Chi-restraints excluded: chain N residue 46 LEU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 100 ILE Chi-restraints excluded: chain N residue 104 ARG Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 191 ASN Chi-restraints excluded: chain N residue 201 LEU Chi-restraints excluded: chain N residue 286 TYR Chi-restraints excluded: chain N residue 299 ILE Chi-restraints excluded: chain N residue 300 VAL Chi-restraints excluded: chain N residue 317 PHE Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain N residue 339 VAL Chi-restraints excluded: chain N residue 345 LEU Chi-restraints excluded: chain N residue 375 GLU Chi-restraints excluded: chain L residue 11 THR Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 206 GLN Chi-restraints excluded: chain L residue 210 SER Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 167 GLN Chi-restraints excluded: chain I residue 194 ASP Chi-restraints excluded: chain I residue 218 VAL Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain H residue 15 THR Chi-restraints excluded: chain H residue 35 ASP Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 137 ASN Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain H residue 233 LEU Chi-restraints excluded: chain F residue 5 GLN Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain F residue 33 LEU Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 68 VAL Chi-restraints excluded: chain F residue 76 ARG Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain F residue 91 ASP Chi-restraints excluded: chain F residue 95 GLN Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain E residue 3 VAL Chi-restraints excluded: chain E residue 38 SER Chi-restraints excluded: chain E residue 61 ASP Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 91 ASP Chi-restraints excluded: chain D residue 10 LYS Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 91 ASP Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 61 ASP Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 83 PHE Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 104 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 221 random chunks: chunk 131 optimal weight: 1.9990 chunk 85 optimal weight: 1.9990 chunk 127 optimal weight: 0.9990 chunk 64 optimal weight: 0.7980 chunk 41 optimal weight: 2.9990 chunk 135 optimal weight: 1.9990 chunk 145 optimal weight: 3.9990 chunk 105 optimal weight: 2.9990 chunk 19 optimal weight: 3.9990 chunk 167 optimal weight: 0.6980 chunk 193 optimal weight: 2.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8483 moved from start: 0.2295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 18863 Z= 0.242 Angle : 0.536 6.931 25652 Z= 0.282 Chirality : 0.042 0.222 2946 Planarity : 0.004 0.039 3158 Dihedral : 12.874 179.431 3222 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.21 % Favored : 94.79 % Rotamer: Outliers : 4.77 % Allowed : 14.57 % Favored : 80.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: -1.42 (0.17), residues: 2194 helix: -0.41 (0.19), residues: 815 sheet: -0.58 (0.28), residues: 344 loop : -1.44 (0.18), residues: 1035 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP N 77 HIS 0.005 0.001 HIS N 32 PHE 0.014 0.001 PHE N 317 TYR 0.018 0.002 TYR N 4 ARG 0.004 0.000 ARG C 76 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 315 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 228 time to evaluate : 2.166 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 120 LEU cc_start: 0.6395 (OUTLIER) cc_final: 0.5753 (mm) REVERT: G 135 LYS cc_start: 0.7099 (tmtt) cc_final: 0.6808 (pttp) REVERT: N 81 ASN cc_start: 0.7025 (OUTLIER) cc_final: 0.6339 (p0) REVERT: N 104 ARG cc_start: 0.5204 (OUTLIER) cc_final: 0.4495 (mtm180) REVERT: N 224 MET cc_start: 0.5299 (mpp) cc_final: 0.5085 (mpp) REVERT: N 226 MET cc_start: 0.7821 (mtm) cc_final: 0.7489 (mtt) REVERT: N 286 TYR cc_start: 0.7577 (OUTLIER) cc_final: 0.6700 (p90) REVERT: L 206 GLN cc_start: 0.8462 (OUTLIER) cc_final: 0.7776 (tt0) REVERT: J 28 PHE cc_start: 0.6981 (OUTLIER) cc_final: 0.6242 (m-80) REVERT: I 194 ASP cc_start: 0.7960 (OUTLIER) cc_final: 0.7637 (t70) REVERT: H 160 PHE cc_start: 0.7306 (m-80) cc_final: 0.6884 (t80) REVERT: H 215 ARG cc_start: 0.7333 (ttp80) cc_final: 0.7055 (ttp80) REVERT: F 76 ARG cc_start: 0.8129 (OUTLIER) cc_final: 0.7222 (ptt-90) REVERT: F 95 GLN cc_start: 0.8477 (OUTLIER) cc_final: 0.7320 (mp10) REVERT: D 59 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8840 (tt) REVERT: C 85 GLU cc_start: 0.7768 (pp20) cc_final: 0.7563 (pp20) REVERT: B 83 PHE cc_start: 0.6363 (OUTLIER) cc_final: 0.5709 (t80) outliers start: 87 outliers final: 69 residues processed: 290 average time/residue: 0.3606 time to fit residues: 150.0120 Evaluate side-chains 307 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 227 time to evaluate : 2.183 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 11 THR Chi-restraints excluded: chain K residue 48 MET Chi-restraints excluded: chain K residue 75 ARG Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain K residue 166 GLU Chi-restraints excluded: chain K residue 167 GLN Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 123 VAL Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 194 ASP Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 32 HIS Chi-restraints excluded: chain N residue 46 LEU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 100 ILE Chi-restraints excluded: chain N residue 104 ARG Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 191 ASN Chi-restraints excluded: chain N residue 201 LEU Chi-restraints excluded: chain N residue 286 TYR Chi-restraints excluded: chain N residue 299 ILE Chi-restraints excluded: chain N residue 300 VAL Chi-restraints excluded: chain N residue 317 PHE Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain N residue 339 VAL Chi-restraints excluded: chain N residue 345 LEU Chi-restraints excluded: chain L residue 11 THR Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 206 GLN Chi-restraints excluded: chain L residue 210 SER Chi-restraints excluded: chain J residue 28 PHE Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain I residue 167 GLN Chi-restraints excluded: chain I residue 194 ASP Chi-restraints excluded: chain I residue 218 VAL Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain H residue 15 THR Chi-restraints excluded: chain H residue 35 ASP Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 137 ASN Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain H residue 233 LEU Chi-restraints excluded: chain F residue 5 GLN Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain F residue 33 LEU Chi-restraints excluded: chain F residue 38 SER Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 68 VAL Chi-restraints excluded: chain F residue 76 ARG Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain F residue 91 ASP Chi-restraints excluded: chain F residue 95 GLN Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain E residue 3 VAL Chi-restraints excluded: chain E residue 38 SER Chi-restraints excluded: chain E residue 60 ARG Chi-restraints excluded: chain E residue 61 ASP Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 91 ASP Chi-restraints excluded: chain D residue 10 LYS Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 91 ASP Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 61 ASP Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 83 PHE Chi-restraints excluded: chain B residue 104 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 221 random chunks: chunk 204 optimal weight: 2.9990 chunk 186 optimal weight: 2.9990 chunk 198 optimal weight: 4.9990 chunk 119 optimal weight: 5.9990 chunk 86 optimal weight: 2.9990 chunk 155 optimal weight: 0.0870 chunk 60 optimal weight: 10.0000 chunk 179 optimal weight: 0.9990 chunk 187 optimal weight: 0.0570 chunk 197 optimal weight: 0.9990 chunk 130 optimal weight: 2.9990 overall best weight: 1.0282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.2349 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 18863 Z= 0.203 Angle : 0.518 9.579 25652 Z= 0.272 Chirality : 0.041 0.212 2946 Planarity : 0.004 0.038 3158 Dihedral : 12.777 179.619 3218 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.52 % Favored : 95.48 % Rotamer: Outliers : 4.34 % Allowed : 15.21 % Favored : 80.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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 (0.18), residues: 2194 helix: -0.23 (0.19), residues: 820 sheet: -0.52 (0.28), residues: 344 loop : -1.39 (0.18), residues: 1030 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP N 77 HIS 0.005 0.001 HIS N 32 PHE 0.012 0.001 PHE N 317 TYR 0.017 0.001 TYR N 4 ARG 0.004 0.000 ARG C 76 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 307 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 228 time to evaluate : 2.075 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 120 LEU cc_start: 0.6304 (OUTLIER) cc_final: 0.5644 (mm) REVERT: G 135 LYS cc_start: 0.7065 (tmtt) cc_final: 0.6776 (pttp) REVERT: N 81 ASN cc_start: 0.6961 (OUTLIER) cc_final: 0.6285 (p0) REVERT: N 104 ARG cc_start: 0.5168 (OUTLIER) cc_final: 0.4474 (mtm180) REVERT: N 282 ASN cc_start: 0.8372 (t0) cc_final: 0.8162 (t0) REVERT: N 286 TYR cc_start: 0.7597 (OUTLIER) cc_final: 0.6907 (p90) REVERT: L 206 GLN cc_start: 0.8403 (OUTLIER) cc_final: 0.7680 (tt0) REVERT: I 194 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7616 (t70) REVERT: H 160 PHE cc_start: 0.7308 (m-80) cc_final: 0.6901 (t80) REVERT: F 76 ARG cc_start: 0.8120 (OUTLIER) cc_final: 0.7253 (ptt-90) REVERT: F 95 GLN cc_start: 0.8482 (OUTLIER) cc_final: 0.7339 (mp10) REVERT: F 124 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8144 (mt-10) REVERT: D 59 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8844 (tt) REVERT: C 85 GLU cc_start: 0.7771 (pp20) cc_final: 0.7564 (pp20) REVERT: C 86 ARG cc_start: 0.7622 (ttm170) cc_final: 0.7246 (mtt90) REVERT: B 83 PHE cc_start: 0.6306 (OUTLIER) cc_final: 0.5634 (t80) outliers start: 79 outliers final: 66 residues processed: 285 average time/residue: 0.3647 time to fit residues: 148.7126 Evaluate side-chains 302 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 226 time to evaluate : 2.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 11 THR Chi-restraints excluded: chain K residue 48 MET Chi-restraints excluded: chain K residue 75 ARG Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain K residue 167 GLN Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 123 VAL Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 194 ASP Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 32 HIS Chi-restraints excluded: chain N residue 46 LEU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 100 ILE Chi-restraints excluded: chain N residue 104 ARG Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 191 ASN Chi-restraints excluded: chain N residue 201 LEU Chi-restraints excluded: chain N residue 286 TYR Chi-restraints excluded: chain N residue 299 ILE Chi-restraints excluded: chain N residue 300 VAL Chi-restraints excluded: chain N residue 317 PHE Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain N residue 339 VAL Chi-restraints excluded: chain N residue 345 LEU Chi-restraints excluded: chain L residue 11 THR Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 206 GLN Chi-restraints excluded: chain L residue 210 SER Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 167 GLN Chi-restraints excluded: chain I residue 194 ASP Chi-restraints excluded: chain I residue 218 VAL Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain H residue 15 THR Chi-restraints excluded: chain H residue 35 ASP Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 137 ASN Chi-restraints excluded: chain H residue 152 PHE Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain H residue 233 LEU Chi-restraints excluded: chain F residue 5 GLN Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain F residue 33 LEU Chi-restraints excluded: chain F residue 38 SER Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 68 VAL Chi-restraints excluded: chain F residue 76 ARG Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain F residue 91 ASP Chi-restraints excluded: chain F residue 95 GLN Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain E residue 3 VAL Chi-restraints excluded: chain E residue 38 SER Chi-restraints excluded: chain E residue 91 ASP Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 61 ASP Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 83 PHE Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 104 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 221 random chunks: chunk 209 optimal weight: 2.9990 chunk 128 optimal weight: 2.9990 chunk 99 optimal weight: 0.7980 chunk 145 optimal weight: 1.9990 chunk 220 optimal weight: 5.9990 chunk 202 optimal weight: 3.9990 chunk 175 optimal weight: 0.2980 chunk 18 optimal weight: 0.3980 chunk 135 optimal weight: 2.9990 chunk 107 optimal weight: 0.7980 chunk 139 optimal weight: 2.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 282 ASN D 64 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8451 moved from start: 0.2408 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 18863 Z= 0.179 Angle : 0.505 8.963 25652 Z= 0.265 Chirality : 0.040 0.204 2946 Planarity : 0.004 0.038 3158 Dihedral : 12.708 179.671 3217 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.66 % Favored : 95.34 % Rotamer: Outliers : 4.02 % Allowed : 15.43 % Favored : 80.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: -1.10 (0.18), residues: 2194 helix: -0.05 (0.19), residues: 821 sheet: -0.28 (0.30), residues: 314 loop : -1.39 (0.18), residues: 1059 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP N 77 HIS 0.004 0.001 HIS N 32 PHE 0.010 0.001 PHE N 317 TYR 0.017 0.001 TYR N 4 ARG 0.004 0.000 ARG C 76 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4388 Ramachandran restraints generated. 2194 Oldfield, 0 Emsley, 2194 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 303 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 230 time to evaluate : 1.927 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 131 ARG cc_start: 0.5752 (OUTLIER) cc_final: 0.5342 (ttm170) REVERT: G 135 LYS cc_start: 0.7033 (tmtt) cc_final: 0.6732 (pttp) REVERT: N 81 ASN cc_start: 0.6953 (OUTLIER) cc_final: 0.6293 (p0) REVERT: N 104 ARG cc_start: 0.5044 (OUTLIER) cc_final: 0.4190 (mtm180) REVERT: N 224 MET cc_start: 0.5865 (mpp) cc_final: 0.5343 (mpp) REVERT: N 286 TYR cc_start: 0.7626 (OUTLIER) cc_final: 0.6870 (p90) REVERT: L 206 GLN cc_start: 0.8387 (OUTLIER) cc_final: 0.7665 (tt0) REVERT: J 109 LYS cc_start: 0.9016 (tmtt) cc_final: 0.8796 (tttp) REVERT: I 194 ASP cc_start: 0.7934 (OUTLIER) cc_final: 0.7609 (t70) REVERT: H 160 PHE cc_start: 0.7205 (m-80) cc_final: 0.6816 (t80) REVERT: H 215 ARG cc_start: 0.7363 (ttp80) cc_final: 0.7119 (ttp80) REVERT: F 62 LYS cc_start: 0.8232 (mtpp) cc_final: 0.7960 (mttp) REVERT: F 76 ARG cc_start: 0.8104 (OUTLIER) cc_final: 0.7232 (ptt-90) REVERT: F 95 GLN cc_start: 0.8473 (OUTLIER) cc_final: 0.7258 (mp10) REVERT: F 124 GLU cc_start: 0.8492 (mt-10) cc_final: 0.8118 (mt-10) REVERT: D 59 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8865 (tt) REVERT: C 86 ARG cc_start: 0.7624 (ttm170) cc_final: 0.7355 (mtt90) REVERT: B 83 PHE cc_start: 0.6302 (OUTLIER) cc_final: 0.5556 (t80) outliers start: 73 outliers final: 61 residues processed: 283 average time/residue: 0.3649 time to fit residues: 147.2831 Evaluate side-chains 299 residues out of total 1857 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 228 time to evaluate : 1.655 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 11 THR Chi-restraints excluded: chain K residue 48 MET Chi-restraints excluded: chain K residue 75 ARG Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 123 VAL Chi-restraints excluded: chain G residue 131 ARG Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 194 ASP Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 32 HIS Chi-restraints excluded: chain N residue 46 LEU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 100 ILE Chi-restraints excluded: chain N residue 104 ARG Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 191 ASN Chi-restraints excluded: chain N residue 201 LEU Chi-restraints excluded: chain N residue 286 TYR Chi-restraints excluded: chain N residue 299 ILE Chi-restraints excluded: chain N residue 300 VAL Chi-restraints excluded: chain N residue 317 PHE Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain N residue 345 LEU Chi-restraints excluded: chain L residue 11 THR Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 206 GLN Chi-restraints excluded: chain L residue 210 SER Chi-restraints excluded: chain J residue 52 THR Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 167 GLN Chi-restraints excluded: chain I residue 194 ASP Chi-restraints excluded: chain I residue 218 VAL Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain H residue 35 ASP Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 137 ASN Chi-restraints excluded: chain H residue 152 PHE Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain H residue 233 LEU Chi-restraints excluded: chain F residue 5 GLN Chi-restraints excluded: chain F residue 30 THR Chi-restraints excluded: chain F residue 33 LEU Chi-restraints excluded: chain F residue 38 SER Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 68 VAL Chi-restraints excluded: chain F residue 76 ARG Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain F residue 91 ASP Chi-restraints excluded: chain F residue 95 GLN Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain E residue 3 VAL Chi-restraints excluded: chain E residue 91 ASP Chi-restraints excluded: chain D residue 59 LEU Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 61 ASP Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 83 PHE Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 104 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 221 random chunks: chunk 186 optimal weight: 3.9990 chunk 53 optimal weight: 0.4980 chunk 161 optimal weight: 0.0010 chunk 25 optimal weight: 7.9990 chunk 48 optimal weight: 6.9990 chunk 175 optimal weight: 0.0570 chunk 73 optimal weight: 3.9990 chunk 180 optimal weight: 0.7980 chunk 22 optimal weight: 1.9990 chunk 32 optimal weight: 5.9990 chunk 154 optimal weight: 0.7980 overall best weight: 0.4304 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 21 GLN B 32 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3715 r_free = 0.3715 target = 0.131140 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.102121 restraints weight = 54689.845| |-----------------------------------------------------------------------------| r_work (start): 0.3297 rms_B_bonded: 4.70 r_work: 0.2916 rms_B_bonded: 4.79 restraints_weight: 0.5000 r_work (final): 0.2916 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2919 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2919 r_free = 0.2919 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2919 r_free = 0.2919 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.37 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2919 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8712 moved from start: 0.2554 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 18863 Z= 0.131 Angle : 0.480 8.710 25652 Z= 0.252 Chirality : 0.039 0.185 2946 Planarity : 0.004 0.056 3158 Dihedral : 12.617 179.988 3217 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 6.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.07 % Favored : 95.93 % Rotamer: Outliers : 3.43 % Allowed : 16.07 % Favored : 80.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.18), residues: 2194 helix: 0.19 (0.19), residues: 821 sheet: -0.23 (0.31), residues: 319 loop : -1.29 (0.18), residues: 1054 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP N 77 HIS 0.004 0.000 HIS N 32 PHE 0.012 0.001 PHE D 26 TYR 0.015 0.001 TYR N 4 ARG 0.004 0.000 ARG C 76 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4346.21 seconds wall clock time: 78 minutes 14.32 seconds (4694.32 seconds total)