Starting phenix.real_space_refine on Thu Aug 8 04:28:46 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qym_18758/08_2024/8qym_18758.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qym_18758/08_2024/8qym_18758.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.73 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qym_18758/08_2024/8qym_18758.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qym_18758/08_2024/8qym_18758.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qym_18758/08_2024/8qym_18758.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8qym_18758/08_2024/8qym_18758.cif" } resolution = 2.73 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= 0.011 sd= 0.121 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: 4 Type Number sf(0) Gaussians S 137 5.16 5 C 14146 2.51 5 N 3798 2.21 5 O 4154 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "C GLU 223": "OE1" <-> "OE2" Residue "F TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 82": "OE1" <-> "OE2" Residue "J GLU 210": "OE1" <-> "OE2" Residue "K GLU 107": "OE1" <-> "OE2" Residue "L PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 75": "OE1" <-> "OE2" Residue "L GLU 106": "OE1" <-> "OE2" Residue "L PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 74": "OE1" <-> "OE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/chem_data/mon_lib" Total number of atoms: 22235 Number of models: 1 Model: "" Number of chains: 14 Chain: "A" Number of atoms: 1790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1790 Classifications: {'peptide': 230} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 10, 'TRANS': 219} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "B" Number of atoms: 1962 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1962 Classifications: {'peptide': 249} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 243} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "C" Number of atoms: 1866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 237, 1866 Classifications: {'peptide': 237} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 230} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 1778 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1778 Unusual residues: {'ACE': 1} Classifications: {'peptide': 232, 'undetermined': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'ACE_C-N': 1, 'PTRANS': 7, 'TRANS': 224} Chain breaks: 1 Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "E" Number of atoms: 1886 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1886 Unusual residues: {'ACE': 1} Classifications: {'peptide': 239, 'undetermined': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'ACE_C-N': 1, 'PTRANS': 9, 'TRANS': 229} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "F" Number of atoms: 1868 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1868 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "G" Number of atoms: 1883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1883 Classifications: {'peptide': 242} Link IDs: {'PTRANS': 8, 'TRANS': 233} Chain: "H" Number of atoms: 784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 784 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "I" Number of atoms: 2082 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2082 Classifications: {'peptide': 262} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 249} Chain breaks: 2 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "J" Number of atoms: 1929 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1929 Unusual residues: {'ACE': 1} Classifications: {'peptide': 248, 'undetermined': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'ACE_C-N': 1, 'PTRANS': 15, 'TRANS': 232} Chain breaks: 2 Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "K" Number of atoms: 1589 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1589 Classifications: {'peptide': 213} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain breaks: 2 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 19 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 5, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 23 Chain: "K" Number of atoms: 75 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 75 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'TRANS': 14} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'UNK:plan-1': 15} Unresolved non-hydrogen planarities: 15 Chain: "L" Number of atoms: 1396 Number of conformers: 1 Conformer: "" Number of residues, atoms: 179, 1396 Classifications: {'peptide': 179} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 169} Chain breaks: 2 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "M" Number of atoms: 1347 Number of conformers: 1 Conformer: "" Number of residues, atoms: 179, 1347 Classifications: {'peptide': 179} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 7, 'TRANS': 171} Chain breaks: 1 Unresolved non-hydrogen bonds: 97 Unresolved non-hydrogen angles: 124 Unresolved non-hydrogen dihedrals: 80 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASP:plan': 2, 'PHE:plan': 2, 'GLU:plan': 7, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 79 Time building chain proxies: 11.58, per 1000 atoms: 0.52 Number of scatterers: 22235 At special positions: 0 Unit cell: (133.638, 142.15, 146.406, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 137 16.00 O 4154 8.00 N 3798 7.00 C 14146 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: 7.80 Conformation dependent library (CDL) restraints added in 4.1 seconds 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5350 Finding SS restraints... Secondary structure from input PDB file: 95 helices and 28 sheets defined 40.7% alpha, 19.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.87 Creating SS restraints... Processing helix chain 'A' and resid 19 through 31 removed outlier: 3.768A pdb=" N GLU A 23 " --> pdb=" O LEU A 19 " (cutoff:3.500A) Processing helix chain 'A' and resid 79 through 102 removed outlier: 3.852A pdb=" N VAL A 85 " --> pdb=" O PRO A 81 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU A 86 " --> pdb=" O ASP A 82 " (cutoff:3.500A) Processing helix chain 'A' and resid 106 through 121 removed outlier: 3.732A pdb=" N GLU A 120 " --> pdb=" O SER A 116 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N TYR A 121 " --> pdb=" O VAL A 117 " (cutoff:3.500A) Processing helix chain 'A' and resid 167 through 178 removed outlier: 3.549A pdb=" N LYS A 176 " --> pdb=" O THR A 172 " (cutoff:3.500A) Processing helix chain 'A' and resid 183 through 198 removed outlier: 4.186A pdb=" N SER A 198 " --> pdb=" O THR A 194 " (cutoff:3.500A) Processing helix chain 'A' and resid 222 through 233 Processing helix chain 'B' and resid 18 through 27 Processing helix chain 'B' and resid 28 through 31 Processing helix chain 'B' and resid 79 through 102 removed outlier: 3.667A pdb=" N VAL B 85 " --> pdb=" O SER B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 121 removed outlier: 3.627A pdb=" N ILE B 117 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TYR B 121 " --> pdb=" O ILE B 117 " (cutoff:3.500A) Processing helix chain 'B' and resid 167 through 178 Processing helix chain 'B' and resid 185 through 201 Processing helix chain 'B' and resid 207 through 209 No H-bonds generated for 'chain 'B' and resid 207 through 209' Processing helix chain 'B' and resid 229 through 250 Processing helix chain 'C' and resid 16 through 27 removed outlier: 3.699A pdb=" N GLN C 23 " --> pdb=" O VAL C 19 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU C 24 " --> pdb=" O GLU C 20 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ALA C 25 " --> pdb=" O TYR C 21 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N VAL C 26 " --> pdb=" O ALA C 22 " (cutoff:3.500A) Processing helix chain 'C' and resid 55 through 60 removed outlier: 3.594A pdb=" N THR C 58 " --> pdb=" O ASP C 55 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ARG C 60 " --> pdb=" O ARG C 57 " (cutoff:3.500A) Processing helix chain 'C' and resid 76 through 98 removed outlier: 3.670A pdb=" N ALA C 80 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ARG C 81 " --> pdb=" O THR C 77 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE C 82 " --> pdb=" O ALA C 78 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL C 83 " --> pdb=" O ASP C 79 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLN C 92 " --> pdb=" O ARG C 88 " (cutoff:3.500A) Processing helix chain 'C' and resid 103 through 118 removed outlier: 4.021A pdb=" N TYR C 118 " --> pdb=" O LEU C 114 " (cutoff:3.500A) Processing helix chain 'C' and resid 164 through 176 removed outlier: 3.758A pdb=" N LYS C 174 " --> pdb=" O GLU C 170 " (cutoff:3.500A) Processing helix chain 'C' and resid 183 through 197 removed outlier: 3.557A pdb=" N GLU C 197 " --> pdb=" O LYS C 193 " (cutoff:3.500A) Processing helix chain 'C' and resid 201 through 204 removed outlier: 3.908A pdb=" N LYS C 204 " --> pdb=" O SER C 201 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 201 through 204' Processing helix chain 'C' and resid 221 through 238 Processing helix chain 'D' and resid 21 through 30 Processing helix chain 'D' and resid 31 through 34 removed outlier: 3.827A pdb=" N GLY D 34 " --> pdb=" O ILE D 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 31 through 34' Processing helix chain 'D' and resid 82 through 84 No H-bonds generated for 'chain 'D' and resid 82 through 84' Processing helix chain 'D' and resid 85 through 104 Processing helix chain 'D' and resid 108 through 121 removed outlier: 3.708A pdb=" N VAL D 112 " --> pdb=" O THR D 108 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU D 119 " --> pdb=" O ALA D 115 " (cutoff:3.500A) Processing helix chain 'D' and resid 173 through 184 removed outlier: 3.995A pdb=" N ALA D 177 " --> pdb=" O ALA D 173 " (cutoff:3.500A) Processing helix chain 'D' and resid 190 through 206 Processing helix chain 'D' and resid 230 through 241 removed outlier: 3.557A pdb=" N GLU D 236 " --> pdb=" O GLU D 232 " (cutoff:3.500A) Processing helix chain 'E' and resid 19 through 27 removed outlier: 3.934A pdb=" N GLU E 23 " --> pdb=" O ILE E 19 " (cutoff:3.500A) Processing helix chain 'E' and resid 28 through 32 Processing helix chain 'E' and resid 77 through 99 removed outlier: 3.753A pdb=" N ALA E 81 " --> pdb=" O LEU E 77 " (cutoff:3.500A) Processing helix chain 'E' and resid 104 through 118 removed outlier: 4.195A pdb=" N ILE E 118 " --> pdb=" O SER E 114 " (cutoff:3.500A) Processing helix chain 'E' and resid 119 through 121 No H-bonds generated for 'chain 'E' and resid 119 through 121' Processing helix chain 'E' and resid 165 through 175 Processing helix chain 'E' and resid 176 through 179 removed outlier: 4.117A pdb=" N PHE E 179 " --> pdb=" O MET E 176 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 176 through 179' Processing helix chain 'E' and resid 183 through 197 removed outlier: 3.678A pdb=" N GLU E 197 " --> pdb=" O ARG E 193 " (cutoff:3.500A) Processing helix chain 'E' and resid 225 through 228 Processing helix chain 'E' and resid 229 through 234 Processing helix chain 'F' and resid 21 through 30 removed outlier: 3.655A pdb=" N GLU F 25 " --> pdb=" O VAL F 21 " (cutoff:3.500A) Processing helix chain 'F' and resid 31 through 34 removed outlier: 3.868A pdb=" N SER F 34 " --> pdb=" O VAL F 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 31 through 34' Processing helix chain 'F' and resid 81 through 104 Processing helix chain 'F' and resid 108 through 122 Processing helix chain 'F' and resid 123 through 125 No H-bonds generated for 'chain 'F' and resid 123 through 125' Processing helix chain 'F' and resid 171 through 178 Processing helix chain 'F' and resid 179 through 180 No H-bonds generated for 'chain 'F' and resid 179 through 180' Processing helix chain 'F' and resid 181 through 185 removed outlier: 3.580A pdb=" N GLU F 184 " --> pdb=" O GLN F 181 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N MET F 185 " --> pdb=" O MET F 182 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 181 through 185' Processing helix chain 'F' and resid 186 through 202 removed outlier: 4.433A pdb=" N LYS F 192 " --> pdb=" O ARG F 188 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLU F 193 " --> pdb=" O ASP F 189 " (cutoff:3.500A) Processing helix chain 'F' and resid 220 through 222 No H-bonds generated for 'chain 'F' and resid 220 through 222' Processing helix chain 'F' and resid 229 through 244 removed outlier: 3.527A pdb=" N LEU F 244 " --> pdb=" O ALA F 240 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 28 removed outlier: 3.509A pdb=" N ALA G 28 " --> pdb=" O GLN G 24 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 66 Processing helix chain 'G' and resid 83 through 106 Processing helix chain 'G' and resid 110 through 125 removed outlier: 3.715A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 186 Processing helix chain 'G' and resid 190 through 207 removed outlier: 3.692A pdb=" N VAL G 195 " --> pdb=" O PHE G 191 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 243 Processing helix chain 'H' and resid 46 through 54 removed outlier: 4.567A pdb=" N LEU H 50 " --> pdb=" O HIS H 46 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N SER H 51 " --> pdb=" O PRO H 47 " (cutoff:3.500A) Processing helix chain 'H' and resid 55 through 71 Processing helix chain 'H' and resid 73 through 88 removed outlier: 3.699A pdb=" N LEU H 77 " --> pdb=" O LEU H 73 " (cutoff:3.500A) Processing helix chain 'H' and resid 99 through 107 Processing helix chain 'H' and resid 108 through 111 removed outlier: 4.027A pdb=" N THR H 111 " --> pdb=" O ASN H 108 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 108 through 111' Processing helix chain 'H' and resid 129 through 138 Processing helix chain 'I' and resid 34 through 45 Processing helix chain 'I' and resid 61 through 66 removed outlier: 3.568A pdb=" N TYR I 66 " --> pdb=" O LEU I 62 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 87 Processing helix chain 'I' and resid 145 through 154 Processing helix chain 'I' and resid 173 through 175 No H-bonds generated for 'chain 'I' and resid 173 through 175' Processing helix chain 'I' and resid 180 through 184 removed outlier: 3.670A pdb=" N LEU I 184 " --> pdb=" O THR I 181 " (cutoff:3.500A) Processing helix chain 'I' and resid 214 through 226 Processing helix chain 'I' and resid 243 through 249 Processing helix chain 'I' and resid 250 through 256 Processing helix chain 'I' and resid 259 through 263 removed outlier: 4.262A pdb=" N VAL I 263 " --> pdb=" O LYS I 260 " (cutoff:3.500A) Processing helix chain 'I' and resid 265 through 278 Processing helix chain 'J' and resid 23 through 25 No H-bonds generated for 'chain 'J' and resid 23 through 25' Processing helix chain 'J' and resid 26 through 40 Processing helix chain 'J' and resid 98 through 114 removed outlier: 3.791A pdb=" N PHE J 102 " --> pdb=" O LYS J 98 " (cutoff:3.500A) Processing helix chain 'J' and resid 130 through 135 removed outlier: 3.806A pdb=" N ARG J 135 " --> pdb=" O ASP J 131 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 159 Processing helix chain 'J' and resid 186 through 198 Processing helix chain 'J' and resid 213 through 229 removed outlier: 3.703A pdb=" N GLU J 222 " --> pdb=" O LEU J 218 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N TRP J 227 " --> pdb=" O TYR J 223 " (cutoff:3.500A) Processing helix chain 'K' and resid 18 through 31 removed outlier: 3.773A pdb=" N ALA K 27 " --> pdb=" O ALA K 23 " (cutoff:3.500A) Processing helix chain 'K' and resid 92 through 114 Processing helix chain 'K' and resid 118 through 133 removed outlier: 3.526A pdb=" N ALA K 122 " --> pdb=" O ARG K 118 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N TYR K 133 " --> pdb=" O MET K 129 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 Processing helix chain 'K' and resid 190 through 205 removed outlier: 3.733A pdb=" N GLY K 205 " --> pdb=" O ALA K 201 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 79 removed outlier: 3.584A pdb=" N LYS L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE L 69 " --> pdb=" O GLN L 65 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG L 70 " --> pdb=" O ARG L 66 " (cutoff:3.500A) Processing helix chain 'L' and resid 83 through 97 Processing helix chain 'L' and resid 142 through 154 removed outlier: 4.198A pdb=" N GLY L 148 " --> pdb=" O GLU L 144 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N MET L 149 " --> pdb=" O GLN L 145 " (cutoff:3.500A) Processing helix chain 'L' and resid 159 through 173 Processing helix chain 'M' and resid 52 through 72 removed outlier: 3.621A pdb=" N PHE M 56 " --> pdb=" O ASP M 52 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ALA M 57 " --> pdb=" O THR M 53 " (cutoff:3.500A) Processing helix chain 'M' and resid 76 through 93 removed outlier: 3.557A pdb=" N ARG M 93 " --> pdb=" O ALA M 89 " (cutoff:3.500A) Processing helix chain 'M' and resid 137 through 147 Processing helix chain 'M' and resid 152 through 169 Processing sheet with id=AA1, first strand: chain 'A' and resid 160 through 163 removed outlier: 3.687A pdb=" N ASN A 214 " --> pdb=" O GLY A 217 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 66 through 69 removed outlier: 6.500A pdb=" N ILE A 72 " --> pdb=" O ILE A 68 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 161 through 164 Processing sheet with id=AA4, first strand: chain 'B' and resid 65 through 67 removed outlier: 3.746A pdb=" N LEU B 134 " --> pdb=" O SER B 150 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLY B 138 " --> pdb=" O GLN B 146 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 158 through 161 Processing sheet with id=AA6, first strand: chain 'C' and resid 62 through 64 Processing sheet with id=AA7, first strand: chain 'D' and resid 167 through 170 Processing sheet with id=AA8, first strand: chain 'D' and resid 74 through 75 removed outlier: 3.835A pdb=" N GLY D 144 " --> pdb=" O GLY D 75 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 74 through 75 removed outlier: 3.835A pdb=" N GLY D 144 " --> pdb=" O GLY D 75 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU D 141 " --> pdb=" O MET D 156 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLY D 145 " --> pdb=" O GLN D 152 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N LEU D 153 " --> pdb=" O CYS D 165 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 158 through 161 Processing sheet with id=AB2, first strand: chain 'E' and resid 63 through 65 removed outlier: 3.547A pdb=" N ILE E 72 " --> pdb=" O LEU E 64 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU E 132 " --> pdb=" O THR E 147 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ASP E 138 " --> pdb=" O GLY E 141 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'F' and resid 163 through 166 removed outlier: 3.613A pdb=" N TRP F 216 " --> pdb=" O GLU F 226 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU F 226 " --> pdb=" O TRP F 216 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 67 through 69 removed outlier: 3.707A pdb=" N MET F 76 " --> pdb=" O PHE F 68 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N TYR F 159 " --> pdb=" O MET F 151 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'G' and resid 5 through 6 removed outlier: 6.186A pdb=" N SER G 5 " --> pdb=" O VAL I 10 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'G' and resid 165 through 169 removed outlier: 6.198A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'G' and resid 69 through 73 removed outlier: 6.637A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N MET G 138 " --> pdb=" O CYS G 154 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'I' and resid 56 through 57 removed outlier: 6.890A pdb=" N PHE I 123 " --> pdb=" O VAL I 96 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N CYS I 98 " --> pdb=" O CYS I 121 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N CYS I 121 " --> pdb=" O CYS I 98 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N VAL I 132 " --> pdb=" O LEU I 126 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N LYS I 70 " --> pdb=" O PHE I 133 " (cutoff:3.500A) removed outlier: 8.084A pdb=" N CYS I 135 " --> pdb=" O LYS I 70 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N ILE I 72 " --> pdb=" O CYS I 135 " (cutoff:3.500A) removed outlier: 7.498A pdb=" N CYS I 137 " --> pdb=" O ILE I 72 " (cutoff:3.500A) removed outlier: 5.900A pdb=" N ALA I 74 " --> pdb=" O CYS I 137 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N CYS I 169 " --> pdb=" O ILE I 75 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 212 through 213 Processing sheet with id=AC1, first strand: chain 'J' and resid 1 through 4 removed outlier: 3.507A pdb=" N SER J 42 " --> pdb=" O SER J 79 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N VAL J 77 " --> pdb=" O ILE J 44 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N TYR J 46 " --> pdb=" O ALA J 75 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N ALA J 75 " --> pdb=" O TYR J 46 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'J' and resid 17 through 20 removed outlier: 6.305A pdb=" N LEU J 17 " --> pdb=" O ILE J 119 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N LEU J 121 " --> pdb=" O LEU J 17 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N MET J 19 " --> pdb=" O LEU J 121 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N VAL J 118 " --> pdb=" O ALA J 202 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N LEU J 204 " --> pdb=" O VAL J 118 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N VAL J 120 " --> pdb=" O LEU J 204 " (cutoff:3.500A) removed outlier: 8.433A pdb=" N LYS J 206 " --> pdb=" O VAL J 120 " (cutoff:3.500A) removed outlier: 5.953A pdb=" N SER J 124 " --> pdb=" O VAL J 208 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'J' and resid 17 through 20 removed outlier: 6.305A pdb=" N LEU J 17 " --> pdb=" O ILE J 119 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N LEU J 121 " --> pdb=" O LEU J 17 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N MET J 19 " --> pdb=" O LEU J 121 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N VAL J 118 " --> pdb=" O ALA J 202 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N LEU J 204 " --> pdb=" O VAL J 118 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N VAL J 120 " --> pdb=" O LEU J 204 " (cutoff:3.500A) removed outlier: 8.433A pdb=" N LYS J 206 " --> pdb=" O VAL J 120 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'K' and resid 41 through 42 removed outlier: 6.402A pdb=" N ILE K 84 " --> pdb=" O ILE K 80 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'K' and resid 41 through 42 Processing sheet with id=AC6, first strand: chain 'K' and resid 167 through 170 removed outlier: 3.704A pdb=" N GLY K 54 " --> pdb=" O TYR K 51 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'K' and resid 256 through 261 removed outlier: 3.658A pdb=" N UNK K 256 " --> pdb=" O THR L 199 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP L 25 " --> pdb=" O ALA L 10 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N ALA L 10 " --> pdb=" O ASP L 25 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'L' and resid 42 through 44 Processing sheet with id=AC9, first strand: chain 'M' and resid 129 through 131 removed outlier: 5.064A pdb=" N VAL M 180 " --> pdb=" O LEU M 191 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'M' and resid 35 through 39 removed outlier: 6.597A pdb=" N ILE M 42 " --> pdb=" O MET M 38 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N LEU M 102 " --> pdb=" O MET M 118 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N MET M 118 " --> pdb=" O LEU M 102 " (cutoff:3.500A) 1115 hydrogen bonds defined for protein. 3195 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 6.92 Time building geometry restraints manager: 8.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 3689 1.30 - 1.42: 5595 1.42 - 1.55: 13145 1.55 - 1.68: 0 1.68 - 1.81: 212 Bond restraints: 22641 Sorted by residual: bond pdb=" N LEU D 3 " pdb=" CA LEU D 3 " ideal model delta sigma weight residual 1.456 1.485 -0.028 1.23e-02 6.61e+03 5.23e+00 bond pdb=" N PHE D 2 " pdb=" CA PHE D 2 " ideal model delta sigma weight residual 1.454 1.480 -0.026 1.29e-02 6.01e+03 4.09e+00 bond pdb=" N ARG E 3 " pdb=" CA ARG E 3 " ideal model delta sigma weight residual 1.456 1.483 -0.027 1.35e-02 5.49e+03 4.03e+00 bond pdb=" N PHE E 2 " pdb=" CA PHE E 2 " ideal model delta sigma weight residual 1.456 1.477 -0.022 1.26e-02 6.30e+03 2.96e+00 bond pdb=" C ACE J 0 " pdb=" N MET J 1 " ideal model delta sigma weight residual 1.329 1.297 0.032 2.00e-02 2.50e+03 2.60e+00 ... (remaining 22636 not shown) Histogram of bond angle deviations from ideal: 99.33 - 106.26: 551 106.26 - 113.20: 12268 113.20 - 120.13: 7722 120.13 - 127.07: 9863 127.07 - 134.00: 198 Bond angle restraints: 30602 Sorted by residual: angle pdb=" CA PHE E 2 " pdb=" CB PHE E 2 " pdb=" CG PHE E 2 " ideal model delta sigma weight residual 113.80 118.33 -4.53 1.00e+00 1.00e+00 2.05e+01 angle pdb=" C ACE J 0 " pdb=" N MET J 1 " pdb=" CA MET J 1 " ideal model delta sigma weight residual 121.70 110.27 11.43 3.00e+00 1.11e-01 1.45e+01 angle pdb=" N ARG E 3 " pdb=" CA ARG E 3 " pdb=" C ARG E 3 " ideal model delta sigma weight residual 113.38 109.55 3.83 1.23e+00 6.61e-01 9.70e+00 angle pdb=" N PHE E 2 " pdb=" CA PHE E 2 " pdb=" C PHE E 2 " ideal model delta sigma weight residual 112.92 109.30 3.62 1.23e+00 6.61e-01 8.69e+00 angle pdb=" CA PHE D 2 " pdb=" C PHE D 2 " pdb=" O PHE D 2 " ideal model delta sigma weight residual 121.44 118.09 3.35 1.17e+00 7.31e-01 8.22e+00 ... (remaining 30597 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.69: 12507 17.69 - 35.38: 997 35.38 - 53.08: 152 53.08 - 70.77: 52 70.77 - 88.46: 18 Dihedral angle restraints: 13726 sinusoidal: 5419 harmonic: 8307 Sorted by residual: dihedral pdb=" CH3 ACE J 0 " pdb=" C ACE J 0 " pdb=" N MET J 1 " pdb=" CA MET J 1 " ideal model delta sinusoidal sigma weight residual -180.00 -128.99 -51.01 1 5.00e+00 4.00e-02 1.42e+02 dihedral pdb=" CA PHE L 100 " pdb=" C PHE L 100 " pdb=" N GLY L 101 " pdb=" CA GLY L 101 " ideal model delta harmonic sigma weight residual 180.00 160.59 19.41 0 5.00e+00 4.00e-02 1.51e+01 dihedral pdb=" CA GLU L 97 " pdb=" C GLU L 97 " pdb=" N LYS L 98 " pdb=" CA LYS L 98 " ideal model delta harmonic sigma weight residual -180.00 -161.19 -18.81 0 5.00e+00 4.00e-02 1.41e+01 ... (remaining 13723 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 2320 0.033 - 0.067: 787 0.067 - 0.100: 224 0.100 - 0.134: 149 0.134 - 0.167: 4 Chirality restraints: 3484 Sorted by residual: chirality pdb=" CA VAL D 184 " pdb=" N VAL D 184 " pdb=" C VAL D 184 " pdb=" CB VAL D 184 " both_signs ideal model delta sigma weight residual False 2.44 2.61 -0.17 2.00e-01 2.50e+01 7.00e-01 chirality pdb=" CA VAL A 75 " pdb=" N VAL A 75 " pdb=" C VAL A 75 " pdb=" CB VAL A 75 " both_signs ideal model delta sigma weight residual False 2.44 2.59 -0.15 2.00e-01 2.50e+01 5.27e-01 chirality pdb=" CA THR M 96 " pdb=" N THR M 96 " pdb=" C THR M 96 " pdb=" CB THR M 96 " both_signs ideal model delta sigma weight residual False 2.53 2.38 0.14 2.00e-01 2.50e+01 5.12e-01 ... (remaining 3481 not shown) Planarity restraints: 3909 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ACE J 0 " 0.100 2.00e-02 2.50e+03 2.79e-01 9.70e+02 pdb=" O ACE J 0 " 0.029 2.00e-02 2.50e+03 pdb=" CH3 ACE J 0 " -0.233 2.00e-02 2.50e+03 pdb=" N MET J 1 " 0.450 2.00e-02 2.50e+03 pdb=" CA MET J 1 " -0.346 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ACE E 0 " 0.018 2.00e-02 2.50e+03 6.27e-02 4.92e+01 pdb=" O ACE E 0 " 0.010 2.00e-02 2.50e+03 pdb=" CH3 ACE E 0 " -0.057 2.00e-02 2.50e+03 pdb=" N MET E 1 " 0.102 2.00e-02 2.50e+03 pdb=" CA MET E 1 " -0.074 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ACE D 0 " -0.010 2.00e-02 2.50e+03 3.37e-02 1.42e+01 pdb=" O ACE D 0 " -0.005 2.00e-02 2.50e+03 pdb=" CH3 ACE D 0 " 0.030 2.00e-02 2.50e+03 pdb=" N MET D 1 " -0.055 2.00e-02 2.50e+03 pdb=" CA MET D 1 " 0.040 2.00e-02 2.50e+03 ... (remaining 3906 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 2447 2.75 - 3.29: 19567 3.29 - 3.83: 33973 3.83 - 4.36: 40120 4.36 - 4.90: 74624 Nonbonded interactions: 170731 Sorted by model distance: nonbonded pdb=" OG1 THR C 31 " pdb=" O ARG C 163 " model vdw 2.215 3.040 nonbonded pdb=" OE1 GLN C 146 " pdb=" ND2 ASN C 159 " model vdw 2.228 3.120 nonbonded pdb=" OG1 THR E 207 " pdb=" O ASP E 226 " model vdw 2.232 3.040 nonbonded pdb=" O PHE J 15 " pdb=" OG1 THR J 16 " model vdw 2.251 3.040 nonbonded pdb=" OG1 THR K 44 " pdb=" NZ LYS K 76 " model vdw 2.257 3.120 ... (remaining 170726 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.210 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.880 Check model and map are aligned: 0.140 Set scattering table: 0.190 Process input model: 55.700 Find NCS groups from input model: 0.730 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:10.520 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 69.470 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8560 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 : 0.002 0.047 22641 Z= 0.150 Angle : 0.470 11.434 30602 Z= 0.253 Chirality : 0.042 0.167 3484 Planarity : 0.006 0.279 3909 Dihedral : 13.613 88.462 8376 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 2.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 0.04 % Allowed : 0.08 % Favored : 99.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.92 % 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: 1.18 (0.16), residues: 2802 helix: 2.60 (0.17), residues: 1024 sheet: 0.63 (0.21), residues: 628 loop : -0.83 (0.17), residues: 1150 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.001 TRP F 216 HIS 0.004 0.001 HIS M 99 PHE 0.019 0.001 PHE L 69 TYR 0.013 0.001 TYR A 83 ARG 0.004 0.000 ARG M 86 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 293 time to evaluate : 2.703 Fit side-chains revert: symmetry clash REVERT: B 178 ASP cc_start: 0.7802 (t70) cc_final: 0.7585 (t0) REVERT: G 147 GLN cc_start: 0.8497 (mt0) cc_final: 0.8213 (tt0) REVERT: I 199 ASP cc_start: 0.8310 (m-30) cc_final: 0.7996 (m-30) REVERT: K 31 LYS cc_start: 0.7705 (tmmt) cc_final: 0.7460 (tppt) REVERT: L 142 CYS cc_start: 0.8044 (m) cc_final: 0.7748 (m) outliers start: 1 outliers final: 0 residues processed: 293 average time/residue: 1.5188 time to fit residues: 498.5273 Evaluate side-chains 240 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 240 time to evaluate : 2.558 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 280 random chunks: chunk 236 optimal weight: 5.9990 chunk 212 optimal weight: 1.9990 chunk 117 optimal weight: 8.9990 chunk 72 optimal weight: 6.9990 chunk 143 optimal weight: 4.9990 chunk 113 optimal weight: 9.9990 chunk 219 optimal weight: 0.9990 chunk 84 optimal weight: 3.9990 chunk 133 optimal weight: 0.0020 chunk 163 optimal weight: 3.9990 chunk 254 optimal weight: 0.2980 overall best weight: 1.4594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 146 GLN D 118 ASN E 203 GLN G 147 GLN H 90 GLN I 40 GLN J 89 GLN L 169 GLN L 173 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8571 moved from start: 0.0891 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 22641 Z= 0.170 Angle : 0.496 8.064 30602 Z= 0.267 Chirality : 0.042 0.149 3484 Planarity : 0.004 0.056 3909 Dihedral : 3.903 39.190 3105 Min Nonbonded Distance : 2.494 Molprobity Statistics. All-atom Clashscore : 2.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.93 % Favored : 97.07 % Rotamer: Outliers : 0.96 % Allowed : 6.62 % Favored : 92.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.92 % 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: 1.29 (0.16), residues: 2802 helix: 2.60 (0.16), residues: 1046 sheet: 0.83 (0.21), residues: 618 loop : -0.84 (0.17), residues: 1138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP F 216 HIS 0.004 0.001 HIS M 99 PHE 0.022 0.001 PHE L 69 TYR 0.015 0.001 TYR A 83 ARG 0.008 0.000 ARG C 38 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 269 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 246 time to evaluate : 2.730 Fit side-chains revert: symmetry clash REVERT: B 178 ASP cc_start: 0.7867 (t70) cc_final: 0.7588 (t0) REVERT: B 235 GLN cc_start: 0.7700 (tm-30) cc_final: 0.7492 (tp-100) REVERT: D 168 ARG cc_start: 0.8151 (tpt-90) cc_final: 0.7833 (tpp80) REVERT: I 199 ASP cc_start: 0.8314 (m-30) cc_final: 0.8001 (m-30) REVERT: L 142 CYS cc_start: 0.7908 (m) cc_final: 0.7601 (m) REVERT: M 65 GLN cc_start: 0.8573 (OUTLIER) cc_final: 0.7230 (tm-30) outliers start: 23 outliers final: 9 residues processed: 257 average time/residue: 1.5839 time to fit residues: 455.7162 Evaluate side-chains 248 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 238 time to evaluate : 2.679 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 149 LYS Chi-restraints excluded: chain E residue 217 LYS Chi-restraints excluded: chain G residue 112 ASP Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain I residue 282 ILE Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain M residue 39 SER Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 141 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 280 random chunks: chunk 141 optimal weight: 10.0000 chunk 78 optimal weight: 8.9990 chunk 211 optimal weight: 2.9990 chunk 173 optimal weight: 10.0000 chunk 70 optimal weight: 3.9990 chunk 254 optimal weight: 5.9990 chunk 275 optimal weight: 3.9990 chunk 226 optimal weight: 5.9990 chunk 252 optimal weight: 10.0000 chunk 86 optimal weight: 10.0000 chunk 204 optimal weight: 8.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 88 ASN D 186 HIS F 181 GLN H 88 GLN I 40 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8659 moved from start: 0.1307 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.058 22641 Z= 0.429 Angle : 0.619 9.704 30602 Z= 0.330 Chirality : 0.048 0.186 3484 Planarity : 0.005 0.061 3909 Dihedral : 4.419 42.421 3105 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 2.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.53 % Favored : 96.47 % Rotamer: Outliers : 1.34 % Allowed : 9.39 % Favored : 89.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.92 % 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: 0.92 (0.16), residues: 2802 helix: 2.28 (0.16), residues: 1043 sheet: 0.81 (0.20), residues: 611 loop : -1.13 (0.16), residues: 1148 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP F 216 HIS 0.006 0.001 HIS I 125 PHE 0.028 0.002 PHE L 69 TYR 0.020 0.002 TYR K 51 ARG 0.008 0.001 ARG C 38 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 271 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 239 time to evaluate : 2.481 Fit side-chains REVERT: B 100 GLN cc_start: 0.8296 (OUTLIER) cc_final: 0.6692 (tm-30) REVERT: B 178 ASP cc_start: 0.8158 (t70) cc_final: 0.7831 (t0) REVERT: E 174 ARG cc_start: 0.7585 (OUTLIER) cc_final: 0.7357 (tpt-90) REVERT: F 144 ASN cc_start: 0.8255 (p0) cc_final: 0.7970 (p0) REVERT: H 110 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7627 (mm-30) REVERT: I 199 ASP cc_start: 0.8407 (m-30) cc_final: 0.8105 (m-30) REVERT: I 243 ASP cc_start: 0.8168 (t70) cc_final: 0.7817 (t0) REVERT: J 50 ASP cc_start: 0.9013 (p0) cc_final: 0.8476 (p0) REVERT: J 180 ARG cc_start: 0.7890 (mtt180) cc_final: 0.7676 (mtt-85) REVERT: K 32 ARG cc_start: 0.7843 (ttm-80) cc_final: 0.7537 (mtm-85) REVERT: L 144 GLU cc_start: 0.7992 (pm20) cc_final: 0.7733 (pm20) REVERT: L 145 GLN cc_start: 0.8142 (OUTLIER) cc_final: 0.7684 (mp10) REVERT: M 65 GLN cc_start: 0.8658 (OUTLIER) cc_final: 0.7584 (tm-30) REVERT: M 134 TYR cc_start: 0.5297 (OUTLIER) cc_final: 0.5000 (p90) outliers start: 32 outliers final: 15 residues processed: 254 average time/residue: 1.5815 time to fit residues: 449.4331 Evaluate side-chains 248 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 227 time to evaluate : 2.339 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 181 ASP Chi-restraints excluded: chain B residue 43 VAL Chi-restraints excluded: chain B residue 100 GLN Chi-restraints excluded: chain D residue 149 LYS Chi-restraints excluded: chain E residue 174 ARG Chi-restraints excluded: chain E residue 217 LYS Chi-restraints excluded: chain G residue 112 ASP Chi-restraints excluded: chain H residue 62 MET Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 110 GLU Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain L residue 145 GLN Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 39 SER Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 134 TYR Chi-restraints excluded: chain M residue 141 SER Chi-restraints excluded: chain M residue 161 ARG Chi-restraints excluded: chain M residue 185 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 280 random chunks: chunk 251 optimal weight: 0.6980 chunk 191 optimal weight: 0.0670 chunk 132 optimal weight: 0.6980 chunk 28 optimal weight: 10.0000 chunk 121 optimal weight: 2.9990 chunk 171 optimal weight: 0.9980 chunk 255 optimal weight: 5.9990 chunk 270 optimal weight: 2.9990 chunk 133 optimal weight: 7.9990 chunk 242 optimal weight: 10.0000 chunk 72 optimal weight: 2.9990 overall best weight: 1.0920 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 214 ASN I 53 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8582 moved from start: 0.1218 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.084 22641 Z= 0.147 Angle : 0.472 8.765 30602 Z= 0.256 Chirality : 0.042 0.145 3484 Planarity : 0.004 0.052 3909 Dihedral : 4.029 39.013 3105 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 2.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.39 % Favored : 97.61 % Rotamer: Outliers : 1.17 % Allowed : 11.19 % Favored : 87.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.92 % 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: 1.21 (0.16), residues: 2802 helix: 2.57 (0.16), residues: 1044 sheet: 0.83 (0.20), residues: 625 loop : -0.95 (0.17), residues: 1133 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 100 HIS 0.005 0.001 HIS I 125 PHE 0.020 0.001 PHE L 69 TYR 0.014 0.001 TYR K 51 ARG 0.008 0.000 ARG C 5 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 262 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 234 time to evaluate : 2.420 Fit side-chains REVERT: B 52 ILE cc_start: 0.8131 (OUTLIER) cc_final: 0.7897 (pp) REVERT: B 178 ASP cc_start: 0.7820 (t70) cc_final: 0.7497 (t0) REVERT: I 199 ASP cc_start: 0.8374 (m-30) cc_final: 0.8029 (m-30) REVERT: I 243 ASP cc_start: 0.8102 (t70) cc_final: 0.7759 (t0) REVERT: J 180 ARG cc_start: 0.7877 (mtt180) cc_final: 0.7657 (mtt-85) REVERT: K 31 LYS cc_start: 0.7950 (ttmm) cc_final: 0.7578 (tptm) REVERT: K 32 ARG cc_start: 0.7660 (ttm-80) cc_final: 0.7407 (mtm-85) REVERT: L 144 GLU cc_start: 0.8050 (pm20) cc_final: 0.7794 (pm20) REVERT: L 145 GLN cc_start: 0.8124 (OUTLIER) cc_final: 0.7653 (mp10) REVERT: M 65 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.7282 (tm-30) outliers start: 28 outliers final: 10 residues processed: 247 average time/residue: 1.5663 time to fit residues: 433.7305 Evaluate side-chains 237 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 224 time to evaluate : 2.640 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 174 MET Chi-restraints excluded: chain D residue 149 LYS Chi-restraints excluded: chain E residue 217 LYS Chi-restraints excluded: chain G residue 112 ASP Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain J residue 104 GLU Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain L residue 145 GLN Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 141 SER Chi-restraints excluded: chain M residue 185 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 280 random chunks: chunk 225 optimal weight: 2.9990 chunk 153 optimal weight: 5.9990 chunk 3 optimal weight: 8.9990 chunk 201 optimal weight: 4.9990 chunk 111 optimal weight: 2.9990 chunk 230 optimal weight: 3.9990 chunk 187 optimal weight: 8.9990 chunk 0 optimal weight: 8.9990 chunk 138 optimal weight: 9.9990 chunk 242 optimal weight: 6.9990 chunk 68 optimal weight: 0.0370 overall best weight: 3.0066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 100 GLN D 214 ASN F 181 GLN M 61 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.1320 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 22641 Z= 0.284 Angle : 0.533 8.644 30602 Z= 0.286 Chirality : 0.044 0.162 3484 Planarity : 0.005 0.060 3909 Dihedral : 4.164 38.871 3105 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 2.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.14 % Favored : 96.86 % Rotamer: Outliers : 1.34 % Allowed : 12.33 % Favored : 86.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.92 % 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 (0.16), residues: 2802 helix: 2.48 (0.16), residues: 1043 sheet: 0.82 (0.20), residues: 625 loop : -1.04 (0.16), residues: 1134 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 100 HIS 0.006 0.001 HIS I 125 PHE 0.027 0.001 PHE L 69 TYR 0.018 0.001 TYR K 51 ARG 0.009 0.000 ARG C 38 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 259 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 227 time to evaluate : 2.633 Fit side-chains REVERT: B 178 ASP cc_start: 0.7984 (t70) cc_final: 0.7643 (t0) REVERT: F 82 LEU cc_start: 0.7663 (OUTLIER) cc_final: 0.7341 (mp) REVERT: H 110 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7611 (mm-30) REVERT: I 199 ASP cc_start: 0.8392 (m-30) cc_final: 0.8074 (m-30) REVERT: I 243 ASP cc_start: 0.8158 (t70) cc_final: 0.7822 (t0) REVERT: K 32 ARG cc_start: 0.7766 (ttm-80) cc_final: 0.7557 (mtm-85) REVERT: L 144 GLU cc_start: 0.8069 (pm20) cc_final: 0.7816 (pm20) REVERT: L 145 GLN cc_start: 0.8123 (OUTLIER) cc_final: 0.7670 (mp10) REVERT: M 65 GLN cc_start: 0.8613 (OUTLIER) cc_final: 0.7461 (tm-30) outliers start: 32 outliers final: 20 residues processed: 245 average time/residue: 1.6807 time to fit residues: 463.8925 Evaluate side-chains 250 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 226 time to evaluate : 2.480 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 181 ASP Chi-restraints excluded: chain B residue 43 VAL Chi-restraints excluded: chain B residue 174 MET Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain D residue 149 LYS Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain E residue 217 LYS Chi-restraints excluded: chain F residue 82 LEU Chi-restraints excluded: chain G residue 112 ASP Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 110 GLU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 231 LEU Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain L residue 145 GLN Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 39 SER Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 98 TYR Chi-restraints excluded: chain M residue 141 SER Chi-restraints excluded: chain M residue 185 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 280 random chunks: chunk 91 optimal weight: 9.9990 chunk 243 optimal weight: 9.9990 chunk 53 optimal weight: 5.9990 chunk 158 optimal weight: 0.9990 chunk 66 optimal weight: 5.9990 chunk 270 optimal weight: 0.9990 chunk 224 optimal weight: 7.9990 chunk 125 optimal weight: 7.9990 chunk 22 optimal weight: 5.9990 chunk 89 optimal weight: 2.9990 chunk 142 optimal weight: 0.9980 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 146 GLN D 214 ASN F 144 ASN M 61 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8619 moved from start: 0.1342 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 22641 Z= 0.239 Angle : 0.513 8.584 30602 Z= 0.276 Chirality : 0.043 0.156 3484 Planarity : 0.005 0.059 3909 Dihedral : 4.125 37.660 3105 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 2.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 1.51 % Allowed : 12.75 % Favored : 85.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.92 % 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: 1.12 (0.16), residues: 2802 helix: 2.49 (0.16), residues: 1044 sheet: 0.86 (0.20), residues: 619 loop : -1.04 (0.16), residues: 1139 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP D 100 HIS 0.005 0.001 HIS I 125 PHE 0.026 0.001 PHE L 69 TYR 0.017 0.001 TYR K 51 ARG 0.009 0.000 ARG C 38 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 265 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 229 time to evaluate : 2.559 Fit side-chains REVERT: A 150 ASP cc_start: 0.8228 (OUTLIER) cc_final: 0.7980 (t0) REVERT: B 178 ASP cc_start: 0.7961 (t70) cc_final: 0.7612 (t0) REVERT: F 82 LEU cc_start: 0.7615 (OUTLIER) cc_final: 0.7283 (mp) REVERT: H 110 GLU cc_start: 0.8076 (OUTLIER) cc_final: 0.7592 (mm-30) REVERT: I 199 ASP cc_start: 0.8401 (m-30) cc_final: 0.8087 (m-30) REVERT: I 243 ASP cc_start: 0.8180 (t70) cc_final: 0.7822 (t0) REVERT: M 65 GLN cc_start: 0.8605 (OUTLIER) cc_final: 0.7468 (tm-30) outliers start: 36 outliers final: 20 residues processed: 249 average time/residue: 1.5276 time to fit residues: 426.5599 Evaluate side-chains 251 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 227 time to evaluate : 2.482 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain A residue 181 ASP Chi-restraints excluded: chain A residue 203 MET Chi-restraints excluded: chain B residue 43 VAL Chi-restraints excluded: chain B residue 174 MET Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain D residue 149 LYS Chi-restraints excluded: chain F residue 82 LEU Chi-restraints excluded: chain G residue 112 ASP Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 110 GLU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 231 LEU Chi-restraints excluded: chain L residue 115 LYS Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 39 SER Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 98 TYR Chi-restraints excluded: chain M residue 141 SER Chi-restraints excluded: chain M residue 185 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 280 random chunks: chunk 261 optimal weight: 0.0070 chunk 30 optimal weight: 2.9990 chunk 154 optimal weight: 0.9980 chunk 197 optimal weight: 0.0070 chunk 153 optimal weight: 3.9990 chunk 228 optimal weight: 3.9990 chunk 151 optimal weight: 0.6980 chunk 269 optimal weight: 0.0470 chunk 168 optimal weight: 1.9990 chunk 164 optimal weight: 2.9990 chunk 124 optimal weight: 8.9990 overall best weight: 0.3514 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 109 GLN D 214 ASN F 144 ASN H 90 GLN I 40 GLN I 125 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8526 moved from start: 0.1399 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.088 22641 Z= 0.115 Angle : 0.447 8.188 30602 Z= 0.240 Chirality : 0.041 0.142 3484 Planarity : 0.004 0.049 3909 Dihedral : 3.746 33.074 3105 Min Nonbonded Distance : 2.431 Molprobity Statistics. All-atom Clashscore : 2.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 0.88 % Allowed : 13.75 % Favored : 85.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.92 % 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 (0.16), residues: 2802 helix: 2.74 (0.16), residues: 1040 sheet: 0.89 (0.20), residues: 648 loop : -0.82 (0.17), residues: 1114 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP D 100 HIS 0.004 0.001 HIS I 125 PHE 0.020 0.001 PHE K 79 TYR 0.012 0.001 TYR K 51 ARG 0.010 0.000 ARG C 38 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 265 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 244 time to evaluate : 2.525 Fit side-chains REVERT: B 25 MET cc_start: 0.8464 (mtp) cc_final: 0.8202 (mtm) REVERT: B 52 ILE cc_start: 0.7926 (OUTLIER) cc_final: 0.7718 (pp) REVERT: B 178 ASP cc_start: 0.7640 (t70) cc_final: 0.7336 (t0) REVERT: I 199 ASP cc_start: 0.8312 (m-30) cc_final: 0.8006 (m-30) REVERT: K 42 THR cc_start: 0.8391 (p) cc_final: 0.8150 (t) REVERT: L 147 TYR cc_start: 0.7612 (t80) cc_final: 0.7392 (t80) REVERT: M 65 GLN cc_start: 0.8540 (OUTLIER) cc_final: 0.7222 (tm-30) outliers start: 21 outliers final: 9 residues processed: 255 average time/residue: 1.5600 time to fit residues: 445.6777 Evaluate side-chains 238 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 227 time to evaluate : 2.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 181 ASP Chi-restraints excluded: chain B residue 43 VAL Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain G residue 112 ASP Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 98 TYR Chi-restraints excluded: chain M residue 141 SER Chi-restraints excluded: chain M residue 185 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 280 random chunks: chunk 166 optimal weight: 5.9990 chunk 107 optimal weight: 8.9990 chunk 161 optimal weight: 6.9990 chunk 81 optimal weight: 8.9990 chunk 53 optimal weight: 5.9990 chunk 52 optimal weight: 0.8980 chunk 171 optimal weight: 7.9990 chunk 183 optimal weight: 5.9990 chunk 133 optimal weight: 4.9990 chunk 25 optimal weight: 7.9990 chunk 212 optimal weight: 2.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 214 ASN F 144 ASN F 181 GLN H 90 GLN I 53 GLN M 61 GLN ** M 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8649 moved from start: 0.1484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 22641 Z= 0.391 Angle : 0.597 9.140 30602 Z= 0.318 Chirality : 0.046 0.173 3484 Planarity : 0.005 0.061 3909 Dihedral : 4.265 39.929 3105 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 2.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 1.26 % Allowed : 13.96 % Favored : 84.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.92 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.04 (0.16), residues: 2802 helix: 2.40 (0.16), residues: 1044 sheet: 0.89 (0.20), residues: 611 loop : -1.11 (0.16), residues: 1147 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP D 100 HIS 0.005 0.001 HIS K 109 PHE 0.027 0.002 PHE L 69 TYR 0.021 0.002 TYR K 51 ARG 0.009 0.001 ARG C 38 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 263 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 233 time to evaluate : 2.718 Fit side-chains REVERT: A 150 ASP cc_start: 0.8266 (OUTLIER) cc_final: 0.8023 (t0) REVERT: B 178 ASP cc_start: 0.8041 (t70) cc_final: 0.7710 (t0) REVERT: B 235 GLN cc_start: 0.8442 (tt0) cc_final: 0.8105 (tm-30) REVERT: D 71 ASP cc_start: 0.8362 (t70) cc_final: 0.8121 (t0) REVERT: H 110 GLU cc_start: 0.8077 (OUTLIER) cc_final: 0.7564 (mm-30) REVERT: I 199 ASP cc_start: 0.8392 (m-30) cc_final: 0.8087 (m-30) REVERT: I 243 ASP cc_start: 0.8238 (t70) cc_final: 0.7895 (t0) REVERT: J 1 MET cc_start: 0.7471 (OUTLIER) cc_final: 0.6832 (ptt) REVERT: J 50 ASP cc_start: 0.9019 (p0) cc_final: 0.8472 (p0) REVERT: L 147 TYR cc_start: 0.7682 (t80) cc_final: 0.7469 (t80) REVERT: M 65 GLN cc_start: 0.8661 (OUTLIER) cc_final: 0.7591 (tm-30) outliers start: 30 outliers final: 14 residues processed: 250 average time/residue: 1.5961 time to fit residues: 446.4820 Evaluate side-chains 245 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 227 time to evaluate : 2.482 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain B residue 43 VAL Chi-restraints excluded: chain G residue 112 ASP Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 110 GLU Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 231 LEU Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 39 SER Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 98 TYR Chi-restraints excluded: chain M residue 141 SER Chi-restraints excluded: chain M residue 185 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 280 random chunks: chunk 245 optimal weight: 30.0000 chunk 258 optimal weight: 10.0000 chunk 235 optimal weight: 2.9990 chunk 251 optimal weight: 0.6980 chunk 151 optimal weight: 2.9990 chunk 109 optimal weight: 3.9990 chunk 197 optimal weight: 8.9990 chunk 77 optimal weight: 7.9990 chunk 227 optimal weight: 4.9990 chunk 237 optimal weight: 0.0170 chunk 250 optimal weight: 0.9980 overall best weight: 1.5422 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 214 ASN F 144 ASN F 181 GLN I 53 GLN M 61 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8597 moved from start: 0.1400 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 22641 Z= 0.177 Angle : 0.496 7.936 30602 Z= 0.268 Chirality : 0.042 0.143 3484 Planarity : 0.005 0.055 3909 Dihedral : 4.038 38.454 3105 Min Nonbonded Distance : 2.514 Molprobity Statistics. All-atom Clashscore : 2.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 0.88 % Allowed : 14.51 % Favored : 84.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.92 % 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: 1.21 (0.16), residues: 2802 helix: 2.57 (0.16), residues: 1044 sheet: 0.87 (0.20), residues: 629 loop : -1.00 (0.17), residues: 1129 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP D 100 HIS 0.003 0.001 HIS M 132 PHE 0.023 0.001 PHE L 69 TYR 0.016 0.001 TYR K 51 ARG 0.009 0.000 ARG C 38 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 227 time to evaluate : 2.676 Fit side-chains REVERT: A 150 ASP cc_start: 0.8162 (OUTLIER) cc_final: 0.7933 (t0) REVERT: B 178 ASP cc_start: 0.7829 (t70) cc_final: 0.7490 (t0) REVERT: B 235 GLN cc_start: 0.8411 (tt0) cc_final: 0.8055 (tm-30) REVERT: H 110 GLU cc_start: 0.8068 (OUTLIER) cc_final: 0.7552 (mm-30) REVERT: I 53 GLN cc_start: 0.8384 (OUTLIER) cc_final: 0.7783 (mp10) REVERT: I 199 ASP cc_start: 0.8372 (m-30) cc_final: 0.8064 (m-30) REVERT: I 243 ASP cc_start: 0.8186 (t70) cc_final: 0.7830 (t0) REVERT: M 65 GLN cc_start: 0.8572 (OUTLIER) cc_final: 0.7438 (tm-30) outliers start: 21 outliers final: 13 residues processed: 240 average time/residue: 1.5214 time to fit residues: 409.1119 Evaluate side-chains 247 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 230 time to evaluate : 2.581 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain A residue 181 ASP Chi-restraints excluded: chain B residue 43 VAL Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain G residue 112 ASP Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 110 GLU Chi-restraints excluded: chain I residue 53 GLN Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 98 TYR Chi-restraints excluded: chain M residue 141 SER Chi-restraints excluded: chain M residue 185 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 280 random chunks: chunk 165 optimal weight: 6.9990 chunk 265 optimal weight: 3.9990 chunk 162 optimal weight: 2.9990 chunk 126 optimal weight: 5.9990 chunk 184 optimal weight: 10.0000 chunk 278 optimal weight: 0.0050 chunk 256 optimal weight: 0.9990 chunk 222 optimal weight: 8.9990 chunk 23 optimal weight: 4.9990 chunk 171 optimal weight: 0.9990 chunk 136 optimal weight: 6.9990 overall best weight: 1.8002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 214 ASN F 144 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8598 moved from start: 0.1404 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.154 22641 Z= 0.223 Angle : 0.798 61.491 30602 Z= 0.430 Chirality : 0.044 0.615 3484 Planarity : 0.005 0.055 3909 Dihedral : 4.054 38.639 3105 Min Nonbonded Distance : 2.447 Molprobity Statistics. All-atom Clashscore : 2.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 0.88 % Allowed : 14.84 % Favored : 84.28 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.92 % 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: 1.21 (0.16), residues: 2802 helix: 2.57 (0.16), residues: 1044 sheet: 0.87 (0.20), residues: 629 loop : -1.00 (0.17), residues: 1129 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP D 100 HIS 0.003 0.001 HIS M 132 PHE 0.023 0.001 PHE L 69 TYR 0.016 0.001 TYR K 51 ARG 0.009 0.000 ARG C 38 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5604 Ramachandran restraints generated. 2802 Oldfield, 0 Emsley, 2802 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 251 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 230 time to evaluate : 2.403 Fit side-chains REVERT: A 150 ASP cc_start: 0.8161 (OUTLIER) cc_final: 0.7934 (t0) REVERT: B 178 ASP cc_start: 0.7830 (t70) cc_final: 0.7490 (t0) REVERT: B 235 GLN cc_start: 0.8411 (tt0) cc_final: 0.8055 (tm-30) REVERT: H 110 GLU cc_start: 0.8061 (OUTLIER) cc_final: 0.7552 (mm-30) REVERT: I 199 ASP cc_start: 0.8373 (m-30) cc_final: 0.8064 (m-30) REVERT: I 243 ASP cc_start: 0.8185 (t70) cc_final: 0.7830 (t0) REVERT: J 1 MET cc_start: 0.7379 (OUTLIER) cc_final: 0.6609 (ptp) REVERT: M 65 GLN cc_start: 0.8571 (OUTLIER) cc_final: 0.7439 (tm-30) outliers start: 21 outliers final: 16 residues processed: 242 average time/residue: 1.6127 time to fit residues: 437.3704 Evaluate side-chains 250 residues out of total 2434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 230 time to evaluate : 2.620 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain B residue 43 VAL Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain F residue 185 MET Chi-restraints excluded: chain G residue 112 ASP Chi-restraints excluded: chain H residue 96 SER Chi-restraints excluded: chain H residue 110 GLU Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain L residue 135 ASP Chi-restraints excluded: chain L residue 146 MET Chi-restraints excluded: chain L residue 200 LEU Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 98 TYR Chi-restraints excluded: chain M residue 141 SER Chi-restraints excluded: chain M residue 185 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 280 random chunks: chunk 176 optimal weight: 5.9990 chunk 236 optimal weight: 3.9990 chunk 68 optimal weight: 5.9990 chunk 204 optimal weight: 4.9990 chunk 32 optimal weight: 0.5980 chunk 61 optimal weight: 2.9990 chunk 222 optimal weight: 3.9990 chunk 93 optimal weight: 6.9990 chunk 228 optimal weight: 2.9990 chunk 28 optimal weight: 5.9990 chunk 40 optimal weight: 8.9990 overall best weight: 2.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 214 ASN F 144 ASN I 40 GLN ** I 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3473 r_free = 0.3473 target = 0.108775 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.2934 r_free = 0.2934 target = 0.073403 restraints weight = 32970.404| |-----------------------------------------------------------------------------| r_work (start): 0.2894 rms_B_bonded: 2.36 r_work: 0.2756 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.2622 rms_B_bonded: 4.31 restraints_weight: 0.2500 r_work (final): 0.2622 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8707 moved from start: 0.1406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.154 22641 Z= 0.223 Angle : 0.798 61.491 30602 Z= 0.430 Chirality : 0.044 0.615 3484 Planarity : 0.005 0.055 3909 Dihedral : 4.054 38.639 3105 Min Nonbonded Distance : 1.693 Molprobity Statistics. All-atom Clashscore : 3.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 0.84 % Allowed : 14.80 % Favored : 84.36 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.92 % 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: 1.21 (0.16), residues: 2802 helix: 2.57 (0.16), residues: 1044 sheet: 0.87 (0.20), residues: 629 loop : -1.00 (0.17), residues: 1129 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP D 100 HIS 0.003 0.001 HIS M 132 PHE 0.023 0.001 PHE L 69 TYR 0.016 0.001 TYR K 51 ARG 0.009 0.000 ARG C 38 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8070.03 seconds wall clock time: 141 minutes 49.79 seconds (8509.79 seconds total)