Starting phenix.real_space_refine on Sun Feb 25 02:48:54 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qve_14175/02_2024/7qve_14175.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qve_14175/02_2024/7qve_14175.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qve_14175/02_2024/7qve_14175.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qve_14175/02_2024/7qve_14175.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qve_14175/02_2024/7qve_14175.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qve_14175/02_2024/7qve_14175.pdb" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.025 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 212 5.16 5 C 30556 2.51 5 N 8258 2.21 5 O 9296 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "k GLU 25": "OE1" <-> "OE2" Residue "k GLU 206": "OE1" <-> "OE2" Residue "k GLU 233": "OE1" <-> "OE2" Residue "l GLU 29": "OE1" <-> "OE2" Residue "l GLU 95": "OE1" <-> "OE2" Residue "l GLU 128": "OE1" <-> "OE2" Residue "l GLU 191": "OE1" <-> "OE2" Residue "m GLU 27": "OE1" <-> "OE2" Residue "m GLU 55": "OE1" <-> "OE2" Residue "n GLU 25": "OE1" <-> "OE2" Residue "n GLU 212": "OE1" <-> "OE2" Residue "E GLU 233": "OE1" <-> "OE2" Residue "F GLU 51": "OE1" <-> "OE2" Residue "F GLU 65": "OE1" <-> "OE2" Residue "F GLU 90": "OE1" <-> "OE2" Residue "F GLU 229": "OE1" <-> "OE2" Residue "G GLU 55": "OE1" <-> "OE2" Residue "G GLU 100": "OE1" <-> "OE2" Residue "o GLU 167": "OE1" <-> "OE2" Residue "p GLU 196": "OE1" <-> "OE2" Residue "q TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 130": "OE1" <-> "OE2" Residue "q GLU 158": "OE1" <-> "OE2" Residue "r GLU 2": "OE1" <-> "OE2" Residue "r GLU 32": "OE1" <-> "OE2" Residue "r GLU 58": "OE1" <-> "OE2" Residue "r GLU 165": "OE1" <-> "OE2" Residue "r GLU 189": "OE1" <-> "OE2" Residue "s GLU 206": "OE1" <-> "OE2" Residue "t GLU 137": "OE1" <-> "OE2" Residue "t GLU 178": "OE1" <-> "OE2" Residue "t GLU 219": "OE1" <-> "OE2" Residue "u GLU 56": "OE1" <-> "OE2" Residue "u TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 172": "OE1" <-> "OE2" Residue "a TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 120": "OE1" <-> "OE2" Residue "b GLU 61": "OE1" <-> "OE2" Residue "b GLU 189": "OE1" <-> "OE2" Residue "c GLU 97": "OE1" <-> "OE2" Residue "c GLU 143": "OE1" <-> "OE2" Residue "c GLU 158": "OE1" <-> "OE2" Residue "c GLU 160": "OE1" <-> "OE2" Residue "d GLU 49": "OE1" <-> "OE2" Residue "d TYR 115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 189": "OE1" <-> "OE2" Residue "f GLU 54": "OE1" <-> "OE2" Residue "f GLU 194": "OE1" <-> "OE2" Residue "g GLU 56": "OE1" <-> "OE2" Residue "g GLU 169": "OE1" <-> "OE2" Residue "g GLU 177": "OE1" <-> "OE2" Residue "g GLU 184": "OE1" <-> "OE2" Residue "g GLU 225": "OE1" <-> "OE2" Residue "h GLU 234": "OE1" <-> "OE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 48322 Number of models: 1 Model: "" Number of chains: 28 Chain: "i" Number of atoms: 1754 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1754 Classifications: {'peptide': 229} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain: "j" Number of atoms: 1920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1920 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 8, 'TRANS': 240} Chain: "k" Number of atoms: 1845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1845 Classifications: {'peptide': 240} Link IDs: {'PTRANS': 6, 'TRANS': 233} Chain: "l" Number of atoms: 1763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1763 Classifications: {'peptide': 230} Link IDs: {'PTRANS': 10, 'TRANS': 219} Chain: "m" Number of atoms: 1794 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1794 Classifications: {'peptide': 231} Link IDs: {'PTRANS': 5, 'TRANS': 225} Chain: "n" Number of atoms: 1842 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1842 Classifications: {'peptide': 239} Link IDs: {'PTRANS': 7, 'TRANS': 231} Chain: "B" Number of atoms: 1861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1861 Classifications: {'peptide': 238} Link IDs: {'PTRANS': 8, 'TRANS': 229} Chain: "C" Number of atoms: 1754 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1754 Classifications: {'peptide': 229} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain: "D" Number of atoms: 1920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1920 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 8, 'TRANS': 240} Chain: "E" Number of atoms: 1845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1845 Classifications: {'peptide': 240} Link IDs: {'PTRANS': 6, 'TRANS': 233} Chain: "F" Number of atoms: 1763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1763 Classifications: {'peptide': 230} Link IDs: {'PTRANS': 10, 'TRANS': 219} Chain: "G" Number of atoms: 1794 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1794 Classifications: {'peptide': 231} Link IDs: {'PTRANS': 5, 'TRANS': 225} Chain: "X" Number of atoms: 1842 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1842 Classifications: {'peptide': 239} Link IDs: {'PTRANS': 7, 'TRANS': 231} Chain: "o" Number of atoms: 1617 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1617 Classifications: {'peptide': 212} Link IDs: {'PTRANS': 6, 'TRANS': 205} Chain: "p" Number of atoms: 1648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1648 Classifications: {'peptide': 220} Link IDs: {'PTRANS': 8, 'TRANS': 211} Chain: "q" Number of atoms: 1593 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1593 Classifications: {'peptide': 203} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 195} Chain: "r" Number of atoms: 1524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1524 Classifications: {'peptide': 196} Link IDs: {'PTRANS': 5, 'TRANS': 190} Chain: "s" Number of atoms: 1553 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1553 Classifications: {'peptide': 203} Link IDs: {'PTRANS': 5, 'TRANS': 197} Chain: "t" Number of atoms: 1695 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1695 Classifications: {'peptide': 217} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 208} Chain: "u" Number of atoms: 1752 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1752 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 7, 'TRANS': 213} Chain: "a" Number of atoms: 1617 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1617 Classifications: {'peptide': 212} Link IDs: {'PTRANS': 6, 'TRANS': 205} Chain: "b" Number of atoms: 1648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1648 Classifications: {'peptide': 220} Link IDs: {'PTRANS': 8, 'TRANS': 211} Chain: "c" Number of atoms: 1593 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1593 Classifications: {'peptide': 203} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 195} Chain: "d" Number of atoms: 1524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1524 Classifications: {'peptide': 196} Link IDs: {'PTRANS': 5, 'TRANS': 190} Chain: "e" Number of atoms: 1553 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1553 Classifications: {'peptide': 203} Link IDs: {'PTRANS': 5, 'TRANS': 197} Chain: "f" Number of atoms: 1695 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1695 Classifications: {'peptide': 217} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 208} Chain: "g" Number of atoms: 1752 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1752 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 7, 'TRANS': 213} Chain: "h" Number of atoms: 1861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1861 Classifications: {'peptide': 238} Link IDs: {'PTRANS': 8, 'TRANS': 229} Time building chain proxies: 22.62, per 1000 atoms: 0.47 Number of scatterers: 48322 At special positions: 0 Unit cell: (140.349, 155.122, 187.131, 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 212 16.00 O 9296 8.00 N 8258 7.00 C 30556 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: 17.38 Conformation dependent library (CDL) restraints added in 8.1 seconds 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11416 Finding SS restraints... Secondary structure from input PDB file: 165 helices and 75 sheets defined 40.1% alpha, 21.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.86 Creating SS restraints... Processing helix chain 'i' and resid 19 through 31 Processing helix chain 'i' and resid 58 through 62 removed outlier: 3.739A pdb=" N VAL i 62 " --> pdb=" O GLU i 59 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 101 removed outlier: 3.667A pdb=" N SER i 83 " --> pdb=" O MET i 79 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 121 removed outlier: 3.835A pdb=" N PHE i 121 " --> pdb=" O VAL i 117 " (cutoff:3.500A) Processing helix chain 'i' and resid 167 through 178 Processing helix chain 'i' and resid 183 through 199 removed outlier: 3.878A pdb=" N GLY i 198 " --> pdb=" O THR i 194 " (cutoff:3.500A) Processing helix chain 'i' and resid 223 through 232 removed outlier: 4.136A pdb=" N ASP i 229 " --> pdb=" O ALA i 225 " (cutoff:3.500A) Processing helix chain 'j' and resid 2 through 6 Processing helix chain 'j' and resid 18 through 30 removed outlier: 3.557A pdb=" N GLU j 22 " --> pdb=" O LEU j 18 " (cutoff:3.500A) Processing helix chain 'j' and resid 79 through 102 removed outlier: 3.847A pdb=" N ILE j 85 " --> pdb=" O SER j 81 " (cutoff:3.500A) Processing helix chain 'j' and resid 106 through 124 removed outlier: 3.740A pdb=" N TYR j 121 " --> pdb=" O THR j 117 " (cutoff:3.500A) Processing helix chain 'j' and resid 167 through 179 removed outlier: 3.751A pdb=" N ALA j 171 " --> pdb=" O ASN j 167 " (cutoff:3.500A) Processing helix chain 'j' and resid 184 through 200 Processing helix chain 'j' and resid 206 through 210 Processing helix chain 'j' and resid 229 through 249 Proline residue: j 245 - end of helix Processing helix chain 'k' and resid 17 through 29 Processing helix chain 'k' and resid 56 through 60 removed outlier: 4.561A pdb=" N SER k 59 " --> pdb=" O ASP k 56 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N VAL k 60 " --> pdb=" O SER k 57 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 56 through 60' Processing helix chain 'k' and resid 77 through 99 removed outlier: 3.598A pdb=" N ALA k 81 " --> pdb=" O LEU k 77 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG k 82 " --> pdb=" O LYS k 78 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N VAL k 83 " --> pdb=" O ALA k 79 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS k 96 " --> pdb=" O CYS k 92 " (cutoff:3.500A) Processing helix chain 'k' and resid 104 through 122 Processing helix chain 'k' and resid 166 through 178 Processing helix chain 'k' and resid 183 through 198 removed outlier: 3.976A pdb=" N VAL k 187 " --> pdb=" O GLY k 183 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N VAL k 197 " --> pdb=" O ALA k 193 " (cutoff:3.500A) Processing helix chain 'k' and resid 219 through 242 removed outlier: 3.742A pdb=" N ALA k 235 " --> pdb=" O GLU k 231 " (cutoff:3.500A) Processing helix chain 'l' and resid 21 through 32 removed outlier: 3.509A pdb=" N ILE l 31 " --> pdb=" O ALA l 27 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS l 32 " --> pdb=" O ILE l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 60 through 64 Processing helix chain 'l' and resid 81 through 104 removed outlier: 4.002A pdb=" N THR l 87 " --> pdb=" O ALA l 83 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU l 88 " --> pdb=" O ASP l 84 " (cutoff:3.500A) Processing helix chain 'l' and resid 108 through 118 Processing helix chain 'l' and resid 171 through 181 Processing helix chain 'l' and resid 188 through 204 Processing helix chain 'l' and resid 226 through 237 Processing helix chain 'm' and resid 19 through 31 removed outlier: 3.648A pdb=" N VAL m 29 " --> pdb=" O ALA m 25 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N LYS m 30 " --> pdb=" O MET m 26 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLN m 31 " --> pdb=" O GLU m 27 " (cutoff:3.500A) Processing helix chain 'm' and resid 77 through 100 removed outlier: 3.839A pdb=" N VAL m 83 " --> pdb=" O ALA m 79 " (cutoff:3.500A) Processing helix chain 'm' and resid 104 through 120 removed outlier: 3.833A pdb=" N CYS m 119 " --> pdb=" O LYS m 115 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N THR m 120 " --> pdb=" O ALA m 116 " (cutoff:3.500A) Processing helix chain 'm' and resid 164 through 180 removed outlier: 4.659A pdb=" N ALA m 168 " --> pdb=" O ARG m 164 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ARG m 174 " --> pdb=" O THR m 170 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N ASP m 177 " --> pdb=" O GLU m 173 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N THR m 178 " --> pdb=" O ARG m 174 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N PHE m 179 " --> pdb=" O LYS m 175 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ASP m 180 " --> pdb=" O PHE m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 183 through 197 Processing helix chain 'm' and resid 224 through 233 removed outlier: 3.540A pdb=" N VAL m 228 " --> pdb=" O ASP m 224 " (cutoff:3.500A) Processing helix chain 'n' and resid 21 through 33 removed outlier: 3.726A pdb=" N GLU n 25 " --> pdb=" O VAL n 21 " (cutoff:3.500A) Processing helix chain 'n' and resid 81 through 104 removed outlier: 3.568A pdb=" N GLN n 87 " --> pdb=" O ALA n 83 " (cutoff:3.500A) Processing helix chain 'n' and resid 108 through 126 removed outlier: 3.819A pdb=" N THR n 124 " --> pdb=" O VAL n 120 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU n 125 " --> pdb=" O HIS n 121 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N TYR n 126 " --> pdb=" O LEU n 122 " (cutoff:3.500A) Processing helix chain 'n' and resid 168 through 178 Processing helix chain 'n' and resid 179 through 184 removed outlier: 5.864A pdb=" N SER n 182 " --> pdb=" O LEU n 179 " (cutoff:3.500A) Processing helix chain 'n' and resid 185 through 201 removed outlier: 3.671A pdb=" N ILE n 191 " --> pdb=" O ARG n 187 " (cutoff:3.500A) Processing helix chain 'n' and resid 228 through 242 Processing helix chain 'n' and resid 243 through 244 No H-bonds generated for 'chain 'n' and resid 243 through 244' Processing helix chain 'B' and resid 8 through 12 removed outlier: 4.227A pdb=" N ARG B 11 " --> pdb=" O GLY B 8 " (cutoff:3.500A) Processing helix chain 'B' and resid 22 through 35 removed outlier: 3.835A pdb=" N LYS B 30 " --> pdb=" O GLU B 26 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA B 31 " --> pdb=" O TYR B 27 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL B 32 " --> pdb=" O ALA B 28 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS B 33 " --> pdb=" O PHE B 29 " (cutoff:3.500A) Processing helix chain 'B' and resid 83 through 106 Processing helix chain 'B' and resid 110 through 128 Processing helix chain 'B' and resid 171 through 183 Processing helix chain 'B' and resid 190 through 207 Processing helix chain 'B' and resid 231 through 244 Processing helix chain 'C' and resid 19 through 31 Processing helix chain 'C' and resid 58 through 62 Processing helix chain 'C' and resid 79 through 102 removed outlier: 3.587A pdb=" N SER C 83 " --> pdb=" O MET C 79 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL C 85 " --> pdb=" O PRO C 81 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG C 88 " --> pdb=" O ARG C 84 " (cutoff:3.500A) Processing helix chain 'C' and resid 106 through 124 removed outlier: 3.635A pdb=" N VAL C 117 " --> pdb=" O GLU C 113 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N PHE C 121 " --> pdb=" O VAL C 117 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR C 122 " --> pdb=" O MET C 118 " (cutoff:3.500A) Processing helix chain 'C' and resid 166 through 178 Processing helix chain 'C' and resid 183 through 198 Processing helix chain 'C' and resid 223 through 232 Processing helix chain 'D' and resid 18 through 30 removed outlier: 3.903A pdb=" N GLU D 26 " --> pdb=" O GLU D 22 " (cutoff:3.500A) Processing helix chain 'D' and resid 79 through 102 Processing helix chain 'D' and resid 106 through 124 removed outlier: 3.812A pdb=" N TYR D 121 " --> pdb=" O THR D 117 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N THR D 122 " --> pdb=" O LYS D 118 " (cutoff:3.500A) Processing helix chain 'D' and resid 167 through 179 removed outlier: 3.890A pdb=" N GLN D 177 " --> pdb=" O SER D 173 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASP D 178 " --> pdb=" O MET D 174 " (cutoff:3.500A) Processing helix chain 'D' and resid 184 through 200 Processing helix chain 'D' and resid 229 through 250 Proline residue: D 245 - end of helix Processing helix chain 'E' and resid 17 through 29 Processing helix chain 'E' and resid 77 through 99 removed outlier: 3.574A pdb=" N ARG E 82 " --> pdb=" O LYS E 78 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL E 83 " --> pdb=" O ALA E 79 " (cutoff:3.500A) Processing helix chain 'E' and resid 104 through 122 removed outlier: 3.550A pdb=" N THR E 120 " --> pdb=" O GLN E 116 " (cutoff:3.500A) Processing helix chain 'E' and resid 166 through 178 removed outlier: 3.723A pdb=" N ILE E 170 " --> pdb=" O ASN E 166 " (cutoff:3.500A) Processing helix chain 'E' and resid 185 through 198 removed outlier: 3.990A pdb=" N VAL E 197 " --> pdb=" O ALA E 193 " (cutoff:3.500A) Processing helix chain 'E' and resid 219 through 242 Processing helix chain 'F' and resid 21 through 32 removed outlier: 3.668A pdb=" N LYS F 32 " --> pdb=" O ILE F 28 " (cutoff:3.500A) Processing helix chain 'F' and resid 60 through 64 Processing helix chain 'F' and resid 81 through 104 removed outlier: 3.612A pdb=" N ARG F 86 " --> pdb=" O ILE F 82 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N THR F 87 " --> pdb=" O ALA F 83 " (cutoff:3.500A) Processing helix chain 'F' and resid 108 through 118 Processing helix chain 'F' and resid 171 through 181 removed outlier: 3.827A pdb=" N GLU F 181 " --> pdb=" O SER F 177 " (cutoff:3.500A) Processing helix chain 'F' and resid 188 through 202 removed outlier: 4.003A pdb=" N THR F 194 " --> pdb=" O GLN F 190 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN F 202 " --> pdb=" O SER F 198 " (cutoff:3.500A) Processing helix chain 'F' and resid 226 through 237 Processing helix chain 'G' and resid 19 through 32 removed outlier: 3.867A pdb=" N VAL G 29 " --> pdb=" O ALA G 25 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LYS G 30 " --> pdb=" O MET G 26 " (cutoff:3.500A) Processing helix chain 'G' and resid 77 through 100 Processing helix chain 'G' and resid 104 through 122 removed outlier: 3.666A pdb=" N VAL G 110 " --> pdb=" O GLY G 106 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ARG G 122 " --> pdb=" O VAL G 118 " (cutoff:3.500A) Processing helix chain 'G' and resid 165 through 173 removed outlier: 3.598A pdb=" N TYR G 171 " --> pdb=" O ALA G 167 " (cutoff:3.500A) Processing helix chain 'G' and resid 174 through 179 removed outlier: 5.761A pdb=" N ASP G 177 " --> pdb=" O ARG G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 183 through 199 Processing helix chain 'G' and resid 224 through 234 Processing helix chain 'X' and resid 21 through 33 removed outlier: 3.592A pdb=" N GLU X 25 " --> pdb=" O VAL X 21 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASN X 33 " --> pdb=" O LYS X 29 " (cutoff:3.500A) Processing helix chain 'X' and resid 81 through 104 removed outlier: 3.731A pdb=" N GLN X 87 " --> pdb=" O ALA X 83 " (cutoff:3.500A) Processing helix chain 'X' and resid 108 through 123 Processing helix chain 'X' and resid 168 through 178 removed outlier: 3.738A pdb=" N LYS X 178 " --> pdb=" O THR X 174 " (cutoff:3.500A) Processing helix chain 'X' and resid 188 through 201 Processing helix chain 'X' and resid 228 through 244 Processing helix chain 'o' and resid 61 through 84 Processing helix chain 'o' and resid 88 through 103 removed outlier: 3.512A pdb=" N LEU o 99 " --> pdb=" O LEU o 95 " (cutoff:3.500A) Processing helix chain 'o' and resid 142 through 147 removed outlier: 3.965A pdb=" N SER o 146 " --> pdb=" O SER o 143 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR o 147 " --> pdb=" O GLY o 144 " (cutoff:3.500A) Processing helix chain 'o' and resid 148 through 156 removed outlier: 3.704A pdb=" N GLN o 154 " --> pdb=" O GLY o 150 " (cutoff:3.500A) Processing helix chain 'o' and resid 161 through 180 removed outlier: 3.687A pdb=" N ARG o 179 " --> pdb=" O LEU o 175 " (cutoff:3.500A) Processing helix chain 'o' and resid 203 through 207 Processing helix chain 'o' and resid 219 through 223 Processing helix chain 'p' and resid 87 through 110 Processing helix chain 'p' and resid 114 through 129 removed outlier: 3.652A pdb=" N ALA p 118 " --> pdb=" O ARG p 114 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ARG p 128 " --> pdb=" O SER p 124 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR p 129 " --> pdb=" O HIS p 125 " (cutoff:3.500A) Processing helix chain 'p' and resid 169 through 181 removed outlier: 3.829A pdb=" N VAL p 176 " --> pdb=" O ALA p 172 " (cutoff:3.500A) Processing helix chain 'p' and resid 186 through 204 Processing helix chain 'q' and resid 3 through 7 removed outlier: 4.244A pdb=" N ASN q 7 " --> pdb=" O PHE q 4 " (cutoff:3.500A) Processing helix chain 'q' and resid 56 through 79 Processing helix chain 'q' and resid 83 through 97 Processing helix chain 'q' and resid 141 through 153 Processing helix chain 'q' and resid 158 through 175 Processing helix chain 'r' and resid 49 through 72 Processing helix chain 'r' and resid 76 through 93 removed outlier: 4.096A pdb=" N ARG r 93 " --> pdb=" O ALA r 89 " (cutoff:3.500A) Processing helix chain 'r' and resid 134 through 146 Processing helix chain 'r' and resid 151 through 170 Processing helix chain 's' and resid 103 through 126 Processing helix chain 's' and resid 130 through 145 removed outlier: 3.671A pdb=" N TYR s 145 " --> pdb=" O ILE s 141 " (cutoff:3.500A) Processing helix chain 's' and resid 146 through 149 removed outlier: 4.310A pdb=" N GLY s 149 " --> pdb=" O ARG s 146 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 146 through 149' Processing helix chain 's' and resid 186 through 198 removed outlier: 3.522A pdb=" N ASN s 196 " --> pdb=" O GLY s 192 " (cutoff:3.500A) Processing helix chain 's' and resid 203 through 222 removed outlier: 3.988A pdb=" N GLU s 209 " --> pdb=" O GLU s 205 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ILE s 215 " --> pdb=" O ALA s 211 " (cutoff:3.500A) Processing helix chain 's' and resid 247 through 255 removed outlier: 4.346A pdb=" N PHE s 252 " --> pdb=" O GLY s 248 " (cutoff:3.500A) Processing helix chain 't' and resid 63 through 86 Processing helix chain 't' and resid 90 through 105 removed outlier: 3.766A pdb=" N LYS t 105 " --> pdb=" O THR t 101 " (cutoff:3.500A) Processing helix chain 't' and resid 147 through 159 Proline residue: t 153 - end of helix Processing helix chain 't' and resid 177 through 196 removed outlier: 3.643A pdb=" N ARG t 195 " --> pdb=" O SER t 191 " (cutoff:3.500A) Processing helix chain 'u' and resid 73 through 94 removed outlier: 3.534A pdb=" N TRP u 93 " --> pdb=" O TYR u 89 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ASP u 94 " --> pdb=" O ASP u 90 " (cutoff:3.500A) Processing helix chain 'u' and resid 100 through 118 Processing helix chain 'u' and resid 157 through 162 Processing helix chain 'u' and resid 162 through 170 Processing helix chain 'u' and resid 175 through 193 removed outlier: 3.638A pdb=" N ARG u 193 " --> pdb=" O VAL u 189 " (cutoff:3.500A) Processing helix chain 'u' and resid 226 through 231 Processing helix chain 'a' and resid 61 through 84 removed outlier: 3.740A pdb=" N GLN a 66 " --> pdb=" O ALA a 62 " (cutoff:3.500A) Processing helix chain 'a' and resid 88 through 103 Processing helix chain 'a' and resid 142 through 147 removed outlier: 3.646A pdb=" N SER a 146 " --> pdb=" O SER a 143 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N TYR a 147 " --> pdb=" O GLY a 144 " (cutoff:3.500A) Processing helix chain 'a' and resid 148 through 156 Processing helix chain 'a' and resid 161 through 180 removed outlier: 3.713A pdb=" N ARG a 179 " --> pdb=" O LEU a 175 " (cutoff:3.500A) Processing helix chain 'b' and resid 87 through 110 Processing helix chain 'b' and resid 114 through 128 Processing helix chain 'b' and resid 169 through 181 removed outlier: 3.869A pdb=" N VAL b 176 " --> pdb=" O ALA b 172 " (cutoff:3.500A) Processing helix chain 'b' and resid 186 through 205 Processing helix chain 'c' and resid 56 through 79 Processing helix chain 'c' and resid 83 through 98 removed outlier: 3.883A pdb=" N LYS c 98 " --> pdb=" O ILE c 94 " (cutoff:3.500A) Processing helix chain 'c' and resid 141 through 153 Processing helix chain 'c' and resid 160 through 176 removed outlier: 3.516A pdb=" N ARG c 176 " --> pdb=" O ALA c 172 " (cutoff:3.500A) Processing helix chain 'd' and resid 49 through 72 Processing helix chain 'd' and resid 76 through 93 removed outlier: 4.142A pdb=" N ARG d 93 " --> pdb=" O ALA d 89 " (cutoff:3.500A) Processing helix chain 'd' and resid 134 through 146 Processing helix chain 'd' and resid 151 through 170 Processing helix chain 'e' and resid 103 through 126 Processing helix chain 'e' and resid 130 through 144 Processing helix chain 'e' and resid 145 through 149 removed outlier: 4.180A pdb=" N GLY e 149 " --> pdb=" O ARG e 146 " (cutoff:3.500A) Processing helix chain 'e' and resid 186 through 198 removed outlier: 4.141A pdb=" N ASN e 196 " --> pdb=" O GLY e 192 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY e 197 " --> pdb=" O VAL e 193 " (cutoff:3.500A) Processing helix chain 'e' and resid 203 through 222 Processing helix chain 'e' and resid 247 through 255 removed outlier: 4.309A pdb=" N PHE e 252 " --> pdb=" O GLY e 248 " (cutoff:3.500A) Processing helix chain 'f' and resid 63 through 86 Processing helix chain 'f' and resid 90 through 105 removed outlier: 4.081A pdb=" N LYS f 105 " --> pdb=" O THR f 101 " (cutoff:3.500A) Processing helix chain 'f' and resid 147 through 159 Proline residue: f 153 - end of helix Processing helix chain 'f' and resid 177 through 194 Processing helix chain 'g' and resid 72 through 94 removed outlier: 3.863A pdb=" N TRP g 93 " --> pdb=" O TYR g 89 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N ASP g 94 " --> pdb=" O ASP g 90 " (cutoff:3.500A) Processing helix chain 'g' and resid 100 through 118 Processing helix chain 'g' and resid 155 through 160 Processing helix chain 'g' and resid 162 through 170 Processing helix chain 'g' and resid 175 through 193 removed outlier: 3.572A pdb=" N ARG g 193 " --> pdb=" O VAL g 189 " (cutoff:3.500A) Processing helix chain 'g' and resid 226 through 231 Processing helix chain 'h' and resid 22 through 34 Processing helix chain 'h' and resid 62 through 66 removed outlier: 3.575A pdb=" N VAL h 66 " --> pdb=" O GLN h 63 " (cutoff:3.500A) Processing helix chain 'h' and resid 83 through 106 Processing helix chain 'h' and resid 110 through 126 removed outlier: 3.833A pdb=" N TYR h 125 " --> pdb=" O LYS h 121 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N THR h 126 " --> pdb=" O SER h 122 " (cutoff:3.500A) Processing helix chain 'h' and resid 171 through 183 Processing helix chain 'h' and resid 190 through 207 Processing helix chain 'h' and resid 231 through 244 Processing sheet with id=AA1, first strand: chain 'i' and resid 160 through 163 Processing sheet with id=AA2, first strand: chain 'i' and resid 66 through 69 removed outlier: 6.546A pdb=" N ILE i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'j' and resid 161 through 164 removed outlier: 3.766A pdb=" N LYS j 222 " --> pdb=" O LEU j 218 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'j' and resid 65 through 67 Processing sheet with id=AA5, first strand: chain 'k' and resid 160 through 163 Processing sheet with id=AA6, first strand: chain 'k' and resid 64 through 67 removed outlier: 6.168A pdb=" N ILE k 70 " --> pdb=" O LEU k 66 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'l' and resid 165 through 168 Processing sheet with id=AA8, first strand: chain 'l' and resid 77 through 80 removed outlier: 3.668A pdb=" N LEU l 139 " --> pdb=" O THR l 154 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N THR l 159 " --> pdb=" O ASP l 155 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'm' and resid 158 through 161 removed outlier: 3.514A pdb=" N ALA m 47 " --> pdb=" O ILE m 36 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'm' and resid 63 through 67 removed outlier: 6.312A pdb=" N ILE m 70 " --> pdb=" O VAL m 66 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'm' and resid 63 through 67 removed outlier: 6.312A pdb=" N ILE m 70 " --> pdb=" O VAL m 66 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'n' and resid 162 through 165 removed outlier: 3.523A pdb=" N GLY n 39 " --> pdb=" O ALA n 163 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLY n 45 " --> pdb=" O CYS n 42 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'n' and resid 67 through 71 removed outlier: 6.815A pdb=" N SER n 74 " --> pdb=" O VAL n 70 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N LEU n 148 " --> pdb=" O TYR n 160 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N TYR n 158 " --> pdb=" O MET n 150 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'n' and resid 141 through 142 Processing sheet with id=AB6, first strand: chain 'B' and resid 165 through 169 removed outlier: 3.577A pdb=" N ALA B 41 " --> pdb=" O THR B 166 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER B 39 " --> pdb=" O ALA B 168 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N THR B 38 " --> pdb=" O GLN B 53 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLN B 53 " --> pdb=" O THR B 38 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 69 through 73 removed outlier: 6.437A pdb=" N LEU B 76 " --> pdb=" O ILE B 72 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 160 through 163 removed outlier: 3.533A pdb=" N GLY C 43 " --> pdb=" O ALA C 40 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 66 through 69 removed outlier: 5.401A pdb=" N LEU C 67 " --> pdb=" O VAL C 74 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N VAL C 74 " --> pdb=" O LEU C 67 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 161 through 164 Processing sheet with id=AC2, first strand: chain 'D' and resid 65 through 69 removed outlier: 6.342A pdb=" N VAL D 72 " --> pdb=" O ILE D 68 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N LEU D 147 " --> pdb=" O TRP D 159 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLY D 158 " --> pdb=" O ASP E 56 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 160 through 163 Processing sheet with id=AC4, first strand: chain 'E' and resid 64 through 67 removed outlier: 6.096A pdb=" N ILE E 70 " --> pdb=" O LEU E 66 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY E 136 " --> pdb=" O ALA E 145 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'F' and resid 165 through 168 removed outlier: 3.697A pdb=" N VAL F 46 " --> pdb=" O VAL F 218 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'F' and resid 68 through 69 removed outlier: 3.606A pdb=" N ASP F 145 " --> pdb=" O GLY F 148 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'F' and resid 79 through 80 Processing sheet with id=AC8, first strand: chain 'G' and resid 158 through 161 Processing sheet with id=AC9, first strand: chain 'G' and resid 63 through 67 removed outlier: 6.337A pdb=" N ILE G 70 " --> pdb=" O VAL G 66 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N LEU G 144 " --> pdb=" O TYR G 156 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'X' and resid 162 through 165 removed outlier: 3.761A pdb=" N ILE X 54 " --> pdb=" O ALA X 208 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N ALA X 208 " --> pdb=" O ILE X 54 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'X' and resid 162 through 165 removed outlier: 3.574A pdb=" N TRP X 215 " --> pdb=" O GLN X 225 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN X 225 " --> pdb=" O TRP X 215 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N CYS X 217 " --> pdb=" O GLU X 223 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLU X 223 " --> pdb=" O CYS X 217 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'X' and resid 67 through 71 removed outlier: 6.473A pdb=" N SER X 74 " --> pdb=" O VAL X 70 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY X 135 " --> pdb=" O ALA X 79 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N LEU X 148 " --> pdb=" O TYR X 160 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N TYR X 158 " --> pdb=" O MET X 150 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'X' and resid 141 through 142 Processing sheet with id=AD5, first strand: chain 'o' and resid 16 through 19 removed outlier: 3.554A pdb=" N ILE o 16 " --> pdb=" O GLY o 141 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'o' and resid 25 through 29 removed outlier: 3.579A pdb=" N ARG o 188 " --> pdb=" O ALA o 29 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N THR o 189 " --> pdb=" O ASN o 200 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'o' and resid 47 through 51 removed outlier: 6.477A pdb=" N VAL o 54 " --> pdb=" O LEU o 50 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N ILE o 124 " --> pdb=" O GLN o 136 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'o' and resid 216 through 217 removed outlier: 3.508A pdb=" N ALA g 39 " --> pdb=" O ILE g 28 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'o' and resid 216 through 217 Processing sheet with id=AE1, first strand: chain 'p' and resid 163 through 166 removed outlier: 6.090A pdb=" N VAL p 212 " --> pdb=" O ASN p 227 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N ASN p 227 " --> pdb=" O VAL p 212 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'p' and resid 59 through 60 Processing sheet with id=AE3, first strand: chain 'p' and resid 73 through 77 removed outlier: 6.309A pdb=" N ILE p 80 " --> pdb=" O MET p 76 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'p' and resid 250 through 256 removed outlier: 6.579A pdb=" N ILE q 198 " --> pdb=" O LEU p 251 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR p 253 " --> pdb=" O GLU q 196 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N GLU q 196 " --> pdb=" O THR p 253 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N VAL p 255 " --> pdb=" O ILE q 194 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ILE q 194 " --> pdb=" O VAL p 255 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLY q 184 " --> pdb=" O LEU q 199 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'q' and resid 42 through 46 removed outlier: 6.980A pdb=" N LEU q 49 " --> pdb=" O ILE q 45 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER q 54 " --> pdb=" O GLN q 106 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N ILE q 120 " --> pdb=" O ALA q 132 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N THR q 122 " --> pdb=" O GLU q 130 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'r' and resid 128 through 131 removed outlier: 3.748A pdb=" N ALA r 129 " --> pdb=" O GLY r 6 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N ILE r 181 " --> pdb=" O GLU r 189 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N GLU r 189 " --> pdb=" O ILE r 181 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'r' and resid 36 through 39 removed outlier: 3.503A pdb=" N LEU r 38 " --> pdb=" O LYS r 42 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N LYS r 42 " --> pdb=" O LEU r 38 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ASP r 107 " --> pdb=" O GLY r 111 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 's' and resid 180 through 183 removed outlier: 3.613A pdb=" N VAL s 67 " --> pdb=" O VAL s 234 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N HIS s 233 " --> pdb=" O LYS s 241 " (cutoff:3.500A) removed outlier: 5.637A pdb=" N LYS s 241 " --> pdb=" O HIS s 233 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 's' and resid 75 through 77 removed outlier: 6.735A pdb=" N MET s 77 " --> pdb=" O ILE s 81 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N ILE s 81 " --> pdb=" O MET s 77 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 's' and resid 89 through 93 removed outlier: 6.270A pdb=" N MET s 96 " --> pdb=" O ILE s 92 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N MET s 155 " --> pdb=" O THR s 99 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 't' and resid 141 through 145 Processing sheet with id=AF3, first strand: chain 't' and resid 35 through 37 removed outlier: 6.909A pdb=" N MET t 35 " --> pdb=" O LEU t 42 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 't' and resid 49 through 53 removed outlier: 6.443A pdb=" N SER t 56 " --> pdb=" O LEU t 52 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N ASN t 114 " --> pdb=" O TYR t 130 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N VAL t 127 " --> pdb=" O VAL t 139 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'u' and resid 49 through 52 removed outlier: 3.803A pdb=" N ARG u 51 " --> pdb=" O GLY u 44 " (cutoff:3.500A) removed outlier: 7.141A pdb=" N GLY u 44 " --> pdb=" O ARG u 51 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'u' and resid 49 through 52 removed outlier: 3.803A pdb=" N ARG u 51 " --> pdb=" O GLY u 44 " (cutoff:3.500A) removed outlier: 7.141A pdb=" N GLY u 44 " --> pdb=" O ARG u 51 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER u 125 " --> pdb=" O SER u 70 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'u' and resid 152 through 154 Processing sheet with id=AF8, first strand: chain 'a' and resid 138 through 141 removed outlier: 3.652A pdb=" N VAL a 19 " --> pdb=" O ILE a 26 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'a' and resid 33 through 34 Processing sheet with id=AG1, first strand: chain 'a' and resid 47 through 49 removed outlier: 4.108A pdb=" N ILE a 124 " --> pdb=" O GLN a 136 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'b' and resid 163 through 167 removed outlier: 6.339A pdb=" N THR b 41 " --> pdb=" O ASP b 56 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL b 51 " --> pdb=" O ILE b 217 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N VAL b 216 " --> pdb=" O GLU b 223 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'b' and resid 59 through 60 removed outlier: 6.672A pdb=" N ALA b 59 " --> pdb=" O ALA b 66 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'b' and resid 73 through 77 removed outlier: 6.079A pdb=" N ILE b 80 " --> pdb=" O MET b 76 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'b' and resid 250 through 255 removed outlier: 4.626A pdb=" N SER b 252 " --> pdb=" O ILE c 198 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ILE c 198 " --> pdb=" O SER b 252 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'c' and resid 28 through 29 removed outlier: 6.501A pdb=" N LEU c 28 " --> pdb=" O ILE c 35 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'c' and resid 42 through 46 removed outlier: 7.109A pdb=" N LEU c 49 " --> pdb=" O ILE c 45 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N SER c 54 " --> pdb=" O GLN c 106 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR c 122 " --> pdb=" O GLU c 130 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'd' and resid 128 through 131 removed outlier: 3.984A pdb=" N ILE d 179 " --> pdb=" O ALA d 191 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ALA d 191 " --> pdb=" O ILE d 179 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ILE d 181 " --> pdb=" O GLU d 189 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N GLU d 189 " --> pdb=" O ILE d 181 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N ASP d 183 " --> pdb=" O ALA d 187 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N ALA d 187 " --> pdb=" O ASP d 183 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'd' and resid 21 through 22 Processing sheet with id=AH1, first strand: chain 'd' and resid 35 through 39 removed outlier: 3.582A pdb=" N MET d 36 " --> pdb=" O MET d 44 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N LYS d 42 " --> pdb=" O LEU d 38 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LEU d 114 " --> pdb=" O VAL d 126 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'e' and resid 180 through 183 removed outlier: 5.898A pdb=" N VAL e 229 " --> pdb=" O GLY e 244 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLY e 244 " --> pdb=" O VAL e 229 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N VAL e 231 " --> pdb=" O VAL e 242 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'e' and resid 75 through 77 removed outlier: 6.852A pdb=" N ALA e 75 " --> pdb=" O SER e 82 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'e' and resid 89 through 93 removed outlier: 6.354A pdb=" N MET e 96 " --> pdb=" O ILE e 92 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N MET e 155 " --> pdb=" O THR e 99 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY e 163 " --> pdb=" O ASP e 160 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'f' and resid 141 through 145 removed outlier: 5.546A pdb=" N THR f 17 " --> pdb=" O ASP f 32 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'f' and resid 35 through 37 removed outlier: 6.965A pdb=" N MET f 35 " --> pdb=" O LEU f 42 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ASN f 40 " --> pdb=" O THR f 37 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'f' and resid 49 through 53 removed outlier: 6.557A pdb=" N SER f 56 " --> pdb=" O LEU f 52 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'f' and resid 118 through 119 removed outlier: 3.556A pdb=" N GLY f 118 " --> pdb=" O CYS f 126 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'g' and resid 22 through 23 removed outlier: 7.022A pdb=" N GLY g 44 " --> pdb=" O ARG g 51 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'g' and resid 58 through 59 Processing sheet with id=AI2, first strand: chain 'h' and resid 165 through 169 removed outlier: 5.483A pdb=" N THR h 38 " --> pdb=" O GLN h 53 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLN h 53 " --> pdb=" O THR h 38 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N GLN h 221 " --> pdb=" O VAL h 226 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N VAL h 226 " --> pdb=" O GLN h 221 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'h' and resid 69 through 73 removed outlier: 6.175A pdb=" N LEU h 76 " --> pdb=" O ILE h 72 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY h 142 " --> pdb=" O GLN h 150 " (cutoff:3.500A) 2708 hydrogen bonds defined for protein. 7695 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: 21.82 Time building geometry restraints manager: 18.74 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 8223 1.31 - 1.44: 12839 1.44 - 1.56: 27828 1.56 - 1.69: 0 1.69 - 1.81: 344 Bond restraints: 49234 Sorted by residual: bond pdb=" CA SER a 31 " pdb=" CB SER a 31 " ideal model delta sigma weight residual 1.527 1.472 0.055 7.60e-03 1.73e+04 5.26e+01 bond pdb=" N GLY o 28 " pdb=" CA GLY o 28 " ideal model delta sigma weight residual 1.446 1.489 -0.043 9.50e-03 1.11e+04 2.01e+01 bond pdb=" C PRO f 10 " pdb=" O PRO f 10 " ideal model delta sigma weight residual 1.234 1.191 0.043 1.00e-02 1.00e+04 1.88e+01 bond pdb=" CA SER c 151 " pdb=" CB SER c 151 " ideal model delta sigma weight residual 1.530 1.456 0.074 1.75e-02 3.27e+03 1.81e+01 bond pdb=" N LYS B 30 " pdb=" CA LYS B 30 " ideal model delta sigma weight residual 1.457 1.507 -0.050 1.17e-02 7.31e+03 1.79e+01 ... (remaining 49229 not shown) Histogram of bond angle deviations from ideal: 97.42 - 104.80: 711 104.80 - 112.18: 24562 112.18 - 119.55: 17345 119.55 - 126.93: 23521 126.93 - 134.31: 445 Bond angle restraints: 66584 Sorted by residual: angle pdb=" C TYR s 255 " pdb=" CA TYR s 255 " pdb=" CB TYR s 255 " ideal model delta sigma weight residual 110.65 119.72 -9.07 1.04e+00 9.25e-01 7.61e+01 angle pdb=" N ILE F 70 " pdb=" CA ILE F 70 " pdb=" C ILE F 70 " ideal model delta sigma weight residual 111.58 103.94 7.64 1.06e+00 8.90e-01 5.19e+01 angle pdb=" C TYR e 255 " pdb=" CA TYR e 255 " pdb=" CB TYR e 255 " ideal model delta sigma weight residual 110.65 118.03 -7.38 1.04e+00 9.25e-01 5.04e+01 angle pdb=" CA PHE F 123 " pdb=" CB PHE F 123 " pdb=" CG PHE F 123 " ideal model delta sigma weight residual 113.80 120.05 -6.25 1.00e+00 1.00e+00 3.91e+01 angle pdb=" C LYS B 30 " pdb=" N ALA B 31 " pdb=" CA ALA B 31 " ideal model delta sigma weight residual 120.82 130.12 -9.30 1.50e+00 4.44e-01 3.85e+01 ... (remaining 66579 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.94: 27129 17.94 - 35.87: 1860 35.87 - 53.81: 330 53.81 - 71.74: 76 71.74 - 89.68: 45 Dihedral angle restraints: 29440 sinusoidal: 11504 harmonic: 17936 Sorted by residual: dihedral pdb=" CA ASN a 53 " pdb=" C ASN a 53 " pdb=" N VAL a 54 " pdb=" CA VAL a 54 " ideal model delta harmonic sigma weight residual 180.00 -151.84 -28.16 0 5.00e+00 4.00e-02 3.17e+01 dihedral pdb=" CA GLY c 101 " pdb=" C GLY c 101 " pdb=" N PRO c 102 " pdb=" CA PRO c 102 " ideal model delta harmonic sigma weight residual -180.00 -153.64 -26.36 0 5.00e+00 4.00e-02 2.78e+01 dihedral pdb=" CA GLY q 101 " pdb=" C GLY q 101 " pdb=" N PRO q 102 " pdb=" CA PRO q 102 " ideal model delta harmonic sigma weight residual 180.00 -155.50 -24.50 0 5.00e+00 4.00e-02 2.40e+01 ... (remaining 29437 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.069: 6060 0.069 - 0.138: 1205 0.138 - 0.206: 149 0.206 - 0.275: 38 0.275 - 0.344: 4 Chirality restraints: 7456 Sorted by residual: chirality pdb=" CA ILE d 120 " pdb=" N ILE d 120 " pdb=" C ILE d 120 " pdb=" CB ILE d 120 " both_signs ideal model delta sigma weight residual False 2.43 2.78 -0.34 2.00e-01 2.50e+01 2.96e+00 chirality pdb=" CA PHE d 116 " pdb=" N PHE d 116 " pdb=" C PHE d 116 " pdb=" CB PHE d 116 " both_signs ideal model delta sigma weight residual False 2.51 2.83 -0.32 2.00e-01 2.50e+01 2.53e+00 chirality pdb=" CA ASP t 201 " pdb=" N ASP t 201 " pdb=" C ASP t 201 " pdb=" CB ASP t 201 " both_signs ideal model delta sigma weight residual False 2.51 2.21 0.30 2.00e-01 2.50e+01 2.24e+00 ... (remaining 7453 not shown) Planarity restraints: 8590 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLN o 154 " 0.026 2.00e-02 2.50e+03 5.15e-02 2.66e+01 pdb=" C GLN o 154 " -0.089 2.00e-02 2.50e+03 pdb=" O GLN o 154 " 0.033 2.00e-02 2.50e+03 pdb=" N ALA o 155 " 0.030 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO E 151 " 0.025 2.00e-02 2.50e+03 5.14e-02 2.64e+01 pdb=" C PRO E 151 " -0.089 2.00e-02 2.50e+03 pdb=" O PRO E 151 " 0.034 2.00e-02 2.50e+03 pdb=" N SER E 152 " 0.030 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP d 107 " 0.026 2.00e-02 2.50e+03 5.02e-02 2.52e+01 pdb=" C ASP d 107 " -0.087 2.00e-02 2.50e+03 pdb=" O ASP d 107 " 0.032 2.00e-02 2.50e+03 pdb=" N GLN d 108 " 0.029 2.00e-02 2.50e+03 ... (remaining 8587 not shown) Histogram of nonbonded interaction distances: 1.61 - 2.27: 65 2.27 - 2.93: 23053 2.93 - 3.58: 69558 3.58 - 4.24: 114737 4.24 - 4.90: 203493 Nonbonded interactions: 410906 Sorted by model distance: nonbonded pdb=" OH TYR m 6 " pdb=" OD2 ASP n 9 " model vdw 1.612 2.440 nonbonded pdb=" OD1 ASP r 127 " pdb=" OH TYR r 146 " model vdw 1.955 2.440 nonbonded pdb=" O THR e 99 " pdb=" OG1 THR e 154 " model vdw 1.965 2.440 nonbonded pdb=" ND2 ASN p 232 " pdb=" OD1 ASP f 223 " model vdw 1.972 2.520 nonbonded pdb=" NE1 TRP o 156 " pdb=" OD1 ASP o 158 " model vdw 1.994 2.520 ... (remaining 410901 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 'B' selection = chain 'h' } ncs_group { reference = chain 'C' selection = chain 'i' } ncs_group { reference = chain 'D' selection = chain 'j' } ncs_group { reference = chain 'E' selection = chain 'k' } ncs_group { reference = chain 'F' selection = chain 'l' } ncs_group { reference = chain 'G' selection = chain 'm' } ncs_group { reference = chain 'X' selection = chain 'n' } ncs_group { reference = chain 'a' selection = chain 'o' } ncs_group { reference = chain 'b' selection = chain 'p' } ncs_group { reference = chain 'c' selection = chain 'q' } ncs_group { reference = chain 'd' selection = chain 'r' } ncs_group { reference = chain 'e' selection = chain 's' } ncs_group { reference = chain 'f' selection = chain 't' } ncs_group { reference = chain 'g' selection = chain 'u' } 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: 5.840 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: 0.050 Extract box with map and model: 20.070 Check model and map are aligned: 0.740 Set scattering table: 0.430 Process input model: 119.770 Find NCS groups from input model: 5.230 Set up NCS constraints: 0.500 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:2.940 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 155.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7432 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.080 49234 Z= 0.616 Angle : 0.924 12.175 66584 Z= 0.600 Chirality : 0.057 0.344 7456 Planarity : 0.005 0.057 8590 Dihedral : 13.316 89.680 18024 Min Nonbonded Distance : 1.612 Molprobity Statistics. All-atom Clashscore : 10.74 Ramachandran Plot: Outliers : 0.18 % Allowed : 6.03 % Favored : 93.79 % Rotamer: Outliers : 0.76 % Allowed : 1.32 % Favored : 97.92 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.10), residues: 6200 helix: 0.56 (0.10), residues: 2310 sheet: -1.23 (0.13), residues: 1442 loop : -1.19 (0.12), residues: 2448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.003 TRP d 192 HIS 0.016 0.002 HIS o 77 PHE 0.035 0.003 PHE s 63 TYR 0.039 0.002 TYR B 125 ARG 0.021 0.001 ARG l 10 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2211 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 2172 time to evaluate : 6.040 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 9 SER cc_start: 0.8802 (t) cc_final: 0.8465 (p) REVERT: i 11 THR cc_start: 0.8720 (m) cc_final: 0.8175 (t) REVERT: i 49 GLU cc_start: 0.7397 (pt0) cc_final: 0.7013 (pt0) REVERT: i 82 ASP cc_start: 0.7637 (m-30) cc_final: 0.7417 (m-30) REVERT: i 95 GLU cc_start: 0.7499 (mm-30) cc_final: 0.7128 (mm-30) REVERT: i 109 GLN cc_start: 0.8535 (mm110) cc_final: 0.8163 (mm-40) REVERT: i 119 GLN cc_start: 0.8791 (tm-30) cc_final: 0.8411 (tm-30) REVERT: i 130 PHE cc_start: 0.8216 (m-80) cc_final: 0.7951 (m-80) REVERT: i 141 GLU cc_start: 0.6805 (pm20) cc_final: 0.6573 (pm20) REVERT: i 159 LYS cc_start: 0.7585 (mttm) cc_final: 0.7319 (mmmm) REVERT: i 163 MET cc_start: 0.6784 (ptp) cc_final: 0.5868 (ptp) REVERT: i 183 GLU cc_start: 0.7528 (mm-30) cc_final: 0.6826 (mm-30) REVERT: i 193 LEU cc_start: 0.8247 (mt) cc_final: 0.7950 (mp) REVERT: i 199 PHE cc_start: 0.7997 (t80) cc_final: 0.6776 (t80) REVERT: i 206 LYS cc_start: 0.7814 (mtpt) cc_final: 0.7326 (mtpt) REVERT: i 218 LYS cc_start: 0.7864 (mptt) cc_final: 0.7525 (mptt) REVERT: j 71 HIS cc_start: 0.8491 (p90) cc_final: 0.8280 (p-80) REVERT: j 76 VAL cc_start: 0.8281 (t) cc_final: 0.7995 (p) REVERT: j 93 GLN cc_start: 0.7317 (mt0) cc_final: 0.7032 (mt0) REVERT: j 101 TYR cc_start: 0.8529 (m-80) cc_final: 0.8218 (m-80) REVERT: j 102 GLN cc_start: 0.8399 (mm-40) cc_final: 0.8035 (mm-40) REVERT: j 105 MET cc_start: 0.7882 (ttt) cc_final: 0.7655 (tpp) REVERT: j 108 GLU cc_start: 0.7311 (tm-30) cc_final: 0.6570 (tm-30) REVERT: j 109 GLN cc_start: 0.7840 (mt0) cc_final: 0.7542 (mp10) REVERT: j 123 GLN cc_start: 0.7634 (tt0) cc_final: 0.7182 (tt0) REVERT: j 156 TYR cc_start: 0.7626 (p90) cc_final: 0.7117 (p90) REVERT: j 177 GLN cc_start: 0.7841 (mm-40) cc_final: 0.7386 (mm-40) REVERT: j 193 LEU cc_start: 0.8522 (mt) cc_final: 0.8246 (mm) REVERT: j 216 TYR cc_start: 0.7875 (p90) cc_final: 0.7497 (p90) REVERT: j 218 LEU cc_start: 0.8729 (tp) cc_final: 0.8472 (tp) REVERT: j 220 SER cc_start: 0.9059 (m) cc_final: 0.8767 (p) REVERT: j 223 VAL cc_start: 0.8782 (OUTLIER) cc_final: 0.8483 (m) REVERT: k 55 GLN cc_start: 0.6759 (mt0) cc_final: 0.6351 (mt0) REVERT: k 69 HIS cc_start: 0.5790 (t-170) cc_final: 0.5561 (t-170) REVERT: k 115 LEU cc_start: 0.7901 (tp) cc_final: 0.7636 (tt) REVERT: k 116 GLN cc_start: 0.8227 (mt0) cc_final: 0.7957 (mt0) REVERT: k 121 GLN cc_start: 0.8018 (tt0) cc_final: 0.6383 (tt0) REVERT: k 134 ILE cc_start: 0.8610 (mt) cc_final: 0.8339 (mm) REVERT: k 155 PHE cc_start: 0.8321 (p90) cc_final: 0.7801 (p90) REVERT: k 163 THR cc_start: 0.7574 (p) cc_final: 0.7306 (p) REVERT: k 172 GLU cc_start: 0.7169 (mp0) cc_final: 0.6530 (mp0) REVERT: k 178 TYR cc_start: 0.7845 (t80) cc_final: 0.7322 (t80) REVERT: k 194 LEU cc_start: 0.7903 (mt) cc_final: 0.7613 (mt) REVERT: k 203 LYS cc_start: 0.8108 (mptt) cc_final: 0.7886 (mptt) REVERT: l 48 LEU cc_start: 0.7906 (mt) cc_final: 0.7666 (mp) REVERT: l 71 ASP cc_start: 0.7484 (t0) cc_final: 0.6747 (t0) REVERT: l 72 ASP cc_start: 0.7953 (t0) cc_final: 0.7518 (t0) REVERT: l 100 ARG cc_start: 0.8003 (mtt-85) cc_final: 0.7523 (mtt90) REVERT: l 183 PHE cc_start: 0.8287 (t80) cc_final: 0.7603 (t80) REVERT: l 184 ARG cc_start: 0.7763 (ttp-110) cc_final: 0.7549 (ttp80) REVERT: l 204 MET cc_start: 0.8018 (mtp) cc_final: 0.7817 (mtm) REVERT: l 229 GLU cc_start: 0.7654 (mt-10) cc_final: 0.7354 (mt-10) REVERT: l 231 GLU cc_start: 0.8024 (tp30) cc_final: 0.7723 (tp30) REVERT: m 27 GLU cc_start: 0.7439 (mm-30) cc_final: 0.7139 (mm-30) REVERT: m 39 ARG cc_start: 0.8034 (ttt-90) cc_final: 0.7822 (ttp-170) REVERT: m 62 LYS cc_start: 0.7819 (mtpm) cc_final: 0.7546 (mtmm) REVERT: m 63 ILE cc_start: 0.8483 (mt) cc_final: 0.8257 (mt) REVERT: m 67 ASP cc_start: 0.6991 (p0) cc_final: 0.6744 (p0) REVERT: m 100 GLU cc_start: 0.7333 (mt-10) cc_final: 0.7062 (mt-10) REVERT: m 140 SER cc_start: 0.8806 (m) cc_final: 0.8542 (p) REVERT: n 14 THR cc_start: 0.8134 (m) cc_final: 0.7670 (p) REVERT: n 100 GLU cc_start: 0.6944 (tp30) cc_final: 0.6648 (tp30) REVERT: n 110 LYS cc_start: 0.8333 (tttt) cc_final: 0.7578 (tttt) REVERT: n 111 GLU cc_start: 0.7828 (tp30) cc_final: 0.7475 (tp30) REVERT: n 114 ASP cc_start: 0.7121 (m-30) cc_final: 0.6443 (m-30) REVERT: n 143 ARG cc_start: 0.7664 (ptt90) cc_final: 0.7313 (ptt90) REVERT: n 150 MET cc_start: 0.8150 (tmm) cc_final: 0.7848 (tmm) REVERT: n 173 LYS cc_start: 0.7706 (mtmt) cc_final: 0.7190 (mtmt) REVERT: n 196 ILE cc_start: 0.8697 (mt) cc_final: 0.8457 (mt) REVERT: n 214 SER cc_start: 0.8201 (m) cc_final: 0.7853 (p) REVERT: n 219 GLU cc_start: 0.7731 (mt-10) cc_final: 0.7434 (mt-10) REVERT: n 220 SER cc_start: 0.8419 (p) cc_final: 0.8145 (t) REVERT: B 53 GLN cc_start: 0.7362 (pt0) cc_final: 0.7056 (pt0) REVERT: B 74 LYS cc_start: 0.5923 (mmmt) cc_final: 0.5662 (mmtm) REVERT: B 146 GLU cc_start: 0.6709 (mt-10) cc_final: 0.6502 (mt-10) REVERT: B 190 SER cc_start: 0.8223 (m) cc_final: 0.7218 (p) REVERT: B 192 GLU cc_start: 0.7690 (pm20) cc_final: 0.7289 (pm20) REVERT: B 193 GLU cc_start: 0.7601 (tt0) cc_final: 0.7387 (mt-10) REVERT: B 195 VAL cc_start: 0.8258 (t) cc_final: 0.7908 (m) REVERT: B 196 GLN cc_start: 0.7714 (mm110) cc_final: 0.7501 (mm110) REVERT: B 203 GLN cc_start: 0.7818 (mt0) cc_final: 0.7414 (mt0) REVERT: C 45 VAL cc_start: 0.8171 (p) cc_final: 0.7959 (t) REVERT: C 49 GLU cc_start: 0.7315 (pt0) cc_final: 0.7048 (pt0) REVERT: C 118 MET cc_start: 0.7694 (mtp) cc_final: 0.7492 (mtp) REVERT: C 119 GLN cc_start: 0.8303 (tm-30) cc_final: 0.8049 (tm-30) REVERT: C 226 GLU cc_start: 0.7990 (pt0) cc_final: 0.7621 (pt0) REVERT: D 10 THR cc_start: 0.8233 (p) cc_final: 0.7975 (p) REVERT: D 18 LEU cc_start: 0.7066 (mt) cc_final: 0.6812 (mp) REVERT: D 22 GLU cc_start: 0.7084 (mp0) cc_final: 0.6589 (mp0) REVERT: D 28 ILE cc_start: 0.7914 (mt) cc_final: 0.7598 (mt) REVERT: D 41 ASP cc_start: 0.6324 (t70) cc_final: 0.6050 (t70) REVERT: D 48 GLU cc_start: 0.7954 (pp20) cc_final: 0.7495 (pp20) REVERT: D 49 LYS cc_start: 0.8303 (mttt) cc_final: 0.7815 (mtmm) REVERT: D 64 LYS cc_start: 0.8230 (tppt) cc_final: 0.7996 (tppt) REVERT: D 88 ASN cc_start: 0.8162 (t0) cc_final: 0.7837 (t0) REVERT: D 92 VAL cc_start: 0.8757 (t) cc_final: 0.8351 (p) REVERT: D 93 GLN cc_start: 0.7077 (mt0) cc_final: 0.6838 (mt0) REVERT: D 97 TYR cc_start: 0.8641 (t80) cc_final: 0.7959 (t80) REVERT: D 208 GLU cc_start: 0.6606 (tp30) cc_final: 0.6296 (tp30) REVERT: E 9 THR cc_start: 0.7637 (m) cc_final: 0.7156 (p) REVERT: E 46 VAL cc_start: 0.8084 (OUTLIER) cc_final: 0.7818 (m) REVERT: E 85 ILE cc_start: 0.8431 (mm) cc_final: 0.8144 (mm) REVERT: E 91 GLU cc_start: 0.7555 (tm-30) cc_final: 0.7222 (tm-30) REVERT: E 131 SER cc_start: 0.8252 (m) cc_final: 0.7771 (t) REVERT: E 158 TRP cc_start: 0.8924 (m100) cc_final: 0.8709 (m100) REVERT: E 159 LYS cc_start: 0.8457 (mttt) cc_final: 0.7941 (mttm) REVERT: E 171 ARG cc_start: 0.7655 (ttm-80) cc_final: 0.7348 (ttp-170) REVERT: E 173 PHE cc_start: 0.8832 (t80) cc_final: 0.8515 (t80) REVERT: E 188 LYS cc_start: 0.7820 (mppt) cc_final: 0.7609 (mppt) REVERT: E 194 LEU cc_start: 0.6771 (tp) cc_final: 0.6548 (tp) REVERT: E 212 LYS cc_start: 0.7317 (mttm) cc_final: 0.7091 (mttm) REVERT: E 220 GLU cc_start: 0.6720 (tt0) cc_final: 0.6502 (tt0) REVERT: E 231 GLU cc_start: 0.7696 (mt-10) cc_final: 0.7424 (mt-10) REVERT: F 64 VAL cc_start: 0.8091 (t) cc_final: 0.7861 (p) REVERT: F 103 TYR cc_start: 0.8815 (m-80) cc_final: 0.8425 (m-80) REVERT: F 125 GLU cc_start: 0.6956 (pt0) cc_final: 0.6709 (pt0) REVERT: F 129 GLU cc_start: 0.6870 (mp0) cc_final: 0.6372 (mp0) REVERT: F 132 SER cc_start: 0.8860 (OUTLIER) cc_final: 0.8365 (p) REVERT: F 164 SER cc_start: 0.8255 (m) cc_final: 0.8029 (t) REVERT: F 181 GLU cc_start: 0.7092 (pt0) cc_final: 0.6741 (pt0) REVERT: F 191 GLU cc_start: 0.7961 (tm-30) cc_final: 0.7614 (tp30) REVERT: G 101 SER cc_start: 0.7963 (p) cc_final: 0.7758 (t) REVERT: G 128 TYR cc_start: 0.7788 (m-80) cc_final: 0.7394 (m-80) REVERT: G 140 SER cc_start: 0.8445 (m) cc_final: 0.8064 (p) REVERT: X 52 LYS cc_start: 0.7218 (ttpt) cc_final: 0.6963 (tttt) REVERT: X 57 LYS cc_start: 0.8203 (mttt) cc_final: 0.7838 (mmtt) REVERT: X 58 MET cc_start: 0.8636 (OUTLIER) cc_final: 0.7632 (mtt) REVERT: X 59 MET cc_start: 0.7342 (OUTLIER) cc_final: 0.7131 (mtm) REVERT: X 69 SER cc_start: 0.8551 (m) cc_final: 0.8333 (t) REVERT: X 93 LYS cc_start: 0.7885 (mttt) cc_final: 0.7295 (mtpp) REVERT: X 111 GLU cc_start: 0.8018 (tp30) cc_final: 0.7723 (tp30) REVERT: X 173 LYS cc_start: 0.8310 (mtmt) cc_final: 0.8032 (mttt) REVERT: X 188 GLU cc_start: 0.6870 (mt-10) cc_final: 0.6241 (mt-10) REVERT: X 192 GLU cc_start: 0.6443 (mm-30) cc_final: 0.6014 (mm-30) REVERT: o 41 ASN cc_start: 0.8424 (t0) cc_final: 0.8180 (t0) REVERT: o 65 SER cc_start: 0.8455 (t) cc_final: 0.7642 (p) REVERT: o 69 SER cc_start: 0.8419 (t) cc_final: 0.7961 (p) REVERT: o 76 LEU cc_start: 0.8162 (tp) cc_final: 0.7868 (tp) REVERT: o 89 VAL cc_start: 0.8551 (t) cc_final: 0.8188 (p) REVERT: o 97 ARG cc_start: 0.8461 (tmt170) cc_final: 0.8194 (tmt170) REVERT: o 119 TYR cc_start: 0.7510 (m-80) cc_final: 0.7163 (m-80) REVERT: o 134 ILE cc_start: 0.7844 (mm) cc_final: 0.7459 (mm) REVERT: o 154 GLN cc_start: 0.8153 (pp30) cc_final: 0.7838 (pp30) REVERT: o 186 VAL cc_start: 0.8003 (m) cc_final: 0.7702 (p) REVERT: o 200 ASN cc_start: 0.8493 (m-40) cc_final: 0.8267 (m-40) REVERT: p 92 GLU cc_start: 0.6514 (mp0) cc_final: 0.6035 (mp0) REVERT: p 174 MET cc_start: 0.7727 (tpp) cc_final: 0.7511 (mmt) REVERT: p 196 GLU cc_start: 0.7465 (mm-30) cc_final: 0.7251 (mm-30) REVERT: p 204 ASN cc_start: 0.7974 (m-40) cc_final: 0.7555 (m110) REVERT: p 232 ASN cc_start: 0.7911 (p0) cc_final: 0.7534 (p0) REVERT: q 50 PHE cc_start: 0.7319 (m-80) cc_final: 0.6871 (m-80) REVERT: q 66 ARG cc_start: 0.8083 (ttm-80) cc_final: 0.7853 (mmm-85) REVERT: q 72 LYS cc_start: 0.8320 (tppp) cc_final: 0.8025 (ttmm) REVERT: q 85 GLU cc_start: 0.7250 (mp0) cc_final: 0.6695 (mp0) REVERT: q 87 PHE cc_start: 0.8099 (t80) cc_final: 0.7867 (t80) REVERT: q 124 ASP cc_start: 0.7537 (t0) cc_final: 0.7336 (t0) REVERT: q 126 ILE cc_start: 0.8502 (pt) cc_final: 0.8180 (pt) REVERT: r 34 LYS cc_start: 0.8363 (mttp) cc_final: 0.8153 (mttp) REVERT: r 52 ASP cc_start: 0.7891 (m-30) cc_final: 0.7643 (m-30) REVERT: r 63 ASN cc_start: 0.8316 (m110) cc_final: 0.8027 (m110) REVERT: r 172 VAL cc_start: 0.8765 (t) cc_final: 0.8562 (p) REVERT: s 106 ASP cc_start: 0.7797 (m-30) cc_final: 0.7578 (m-30) REVERT: s 109 PHE cc_start: 0.8619 (t80) cc_final: 0.8107 (t80) REVERT: s 119 ARG cc_start: 0.8735 (tpt170) cc_final: 0.8493 (tpt170) REVERT: s 122 GLU cc_start: 0.7899 (tt0) cc_final: 0.7643 (tt0) REVERT: s 151 SER cc_start: 0.8410 (t) cc_final: 0.8029 (t) REVERT: s 155 MET cc_start: 0.7276 (mpp) cc_final: 0.7037 (mpp) REVERT: s 160 ASP cc_start: 0.6358 (m-30) cc_final: 0.5956 (m-30) REVERT: s 252 PHE cc_start: 0.8243 (m-80) cc_final: 0.7941 (m-80) REVERT: s 257 VAL cc_start: 0.8914 (t) cc_final: 0.8675 (m) REVERT: t 34 ARG cc_start: 0.8353 (ttm170) cc_final: 0.8103 (ttm-80) REVERT: t 63 PHE cc_start: 0.8131 (t80) cc_final: 0.7909 (t80) REVERT: t 67 VAL cc_start: 0.8203 (t) cc_final: 0.7921 (t) REVERT: t 75 ASP cc_start: 0.7705 (t0) cc_final: 0.7502 (t0) REVERT: t 94 MET cc_start: 0.7706 (tpp) cc_final: 0.7459 (tpt) REVERT: t 115 VAL cc_start: 0.8033 (t) cc_final: 0.7727 (p) REVERT: t 127 VAL cc_start: 0.8425 (t) cc_final: 0.8173 (m) REVERT: t 159 LEU cc_start: 0.7915 (mt) cc_final: 0.7693 (mt) REVERT: t 178 GLU cc_start: 0.6986 (tt0) cc_final: 0.6653 (tt0) REVERT: t 196 ASP cc_start: 0.7698 (t0) cc_final: 0.7360 (t0) REVERT: t 205 ILE cc_start: 0.8542 (OUTLIER) cc_final: 0.8098 (mt) REVERT: u 53 LYS cc_start: 0.8122 (mtpt) cc_final: 0.7914 (mtpt) REVERT: u 54 SER cc_start: 0.8462 (t) cc_final: 0.8180 (t) REVERT: u 88 LEU cc_start: 0.8539 (tp) cc_final: 0.8301 (tp) REVERT: u 94 ASP cc_start: 0.7349 (t0) cc_final: 0.6984 (t0) REVERT: u 144 ILE cc_start: 0.8538 (mm) cc_final: 0.8182 (tt) REVERT: u 165 ILE cc_start: 0.8562 (mt) cc_final: 0.8358 (mm) REVERT: u 170 TRP cc_start: 0.8390 (t60) cc_final: 0.8137 (t60) REVERT: u 203 ILE cc_start: 0.7595 (mm) cc_final: 0.7312 (mt) REVERT: u 206 ILE cc_start: 0.8164 (tp) cc_final: 0.7879 (tt) REVERT: u 231 ASN cc_start: 0.7165 (t0) cc_final: 0.6869 (p0) REVERT: a 33 THR cc_start: 0.8209 (m) cc_final: 0.7954 (t) REVERT: a 41 ASN cc_start: 0.8085 (t0) cc_final: 0.7871 (t0) REVERT: a 170 LYS cc_start: 0.7799 (mtmt) cc_final: 0.7536 (mtpt) REVERT: a 191 ILE cc_start: 0.7894 (mp) cc_final: 0.7651 (mt) REVERT: a 218 ASN cc_start: 0.8105 (m-40) cc_final: 0.7555 (m-40) REVERT: b 109 THR cc_start: 0.7512 (t) cc_final: 0.6751 (m) REVERT: b 111 ARG cc_start: 0.8447 (ptp90) cc_final: 0.8070 (ptp-170) REVERT: b 129 TYR cc_start: 0.8948 (m-80) cc_final: 0.8617 (m-80) REVERT: b 150 HIS cc_start: 0.8039 (m-70) cc_final: 0.7795 (m90) REVERT: b 157 SER cc_start: 0.8614 (m) cc_final: 0.8228 (p) REVERT: b 181 TYR cc_start: 0.8246 (t80) cc_final: 0.7693 (t80) REVERT: b 204 ASN cc_start: 0.7574 (m-40) cc_final: 0.7273 (m-40) REVERT: b 215 CYS cc_start: 0.7959 (t) cc_final: 0.7755 (t) REVERT: b 217 ILE cc_start: 0.8463 (mt) cc_final: 0.8244 (mt) REVERT: b 222 VAL cc_start: 0.8705 (t) cc_final: 0.8401 (m) REVERT: b 223 GLU cc_start: 0.7806 (tt0) cc_final: 0.7545 (tt0) REVERT: c 144 SER cc_start: 0.8442 (m) cc_final: 0.8004 (t) REVERT: c 158 GLU cc_start: 0.8265 (OUTLIER) cc_final: 0.7888 (tp30) REVERT: c 173 SER cc_start: 0.8038 (p) cc_final: 0.7641 (t) REVERT: d 18 ASP cc_start: 0.7037 (p0) cc_final: 0.6753 (p0) REVERT: d 34 LYS cc_start: 0.7791 (mttp) cc_final: 0.7415 (mttt) REVERT: d 36 MET cc_start: 0.8150 (ptp) cc_final: 0.7854 (ptp) REVERT: d 69 PHE cc_start: 0.8375 (m-80) cc_final: 0.8023 (m-80) REVERT: d 98 SER cc_start: 0.8791 (t) cc_final: 0.8568 (t) REVERT: d 122 THR cc_start: 0.8548 (p) cc_final: 0.8198 (p) REVERT: d 131 PHE cc_start: 0.8525 (m-80) cc_final: 0.8216 (m-10) REVERT: d 143 ASP cc_start: 0.7866 (m-30) cc_final: 0.7522 (m-30) REVERT: e 73 SER cc_start: 0.8096 (m) cc_final: 0.7708 (p) REVERT: e 76 SER cc_start: 0.8372 (p) cc_final: 0.8125 (p) REVERT: e 84 GLN cc_start: 0.8813 (mt0) cc_final: 0.8432 (mt0) REVERT: e 120 LEU cc_start: 0.8127 (mt) cc_final: 0.7805 (mp) REVERT: e 241 LYS cc_start: 0.8658 (tttt) cc_final: 0.8364 (tttt) REVERT: f 11 TYR cc_start: 0.8431 (m-80) cc_final: 0.7587 (m-80) REVERT: f 40 ASN cc_start: 0.7700 (p0) cc_final: 0.7458 (p0) REVERT: f 45 ASP cc_start: 0.7451 (t0) cc_final: 0.7208 (t0) REVERT: f 84 GLN cc_start: 0.7708 (tt0) cc_final: 0.7467 (tt0) REVERT: f 94 MET cc_start: 0.7472 (tpp) cc_final: 0.6962 (tpt) REVERT: f 96 GLN cc_start: 0.7519 (tt0) cc_final: 0.7192 (tt0) REVERT: f 194 GLU cc_start: 0.7381 (mm-30) cc_final: 0.7088 (mm-30) REVERT: f 218 MET cc_start: 0.7789 (ttp) cc_final: 0.7483 (ttm) REVERT: g 21 TYR cc_start: 0.7853 (m-80) cc_final: 0.7630 (m-80) REVERT: g 33 LYS cc_start: 0.8074 (ttpt) cc_final: 0.7691 (ttpp) REVERT: g 64 HIS cc_start: 0.7994 (m-70) cc_final: 0.7645 (m170) REVERT: g 75 ASP cc_start: 0.8225 (m-30) cc_final: 0.7991 (m-30) REVERT: g 132 LYS cc_start: 0.8149 (tttt) cc_final: 0.7633 (ttmm) REVERT: g 159 ASN cc_start: 0.8385 (t0) cc_final: 0.8046 (t0) REVERT: g 184 GLU cc_start: 0.7740 (mt-10) cc_final: 0.7478 (mt-10) REVERT: g 187 MET cc_start: 0.7291 (tpp) cc_final: 0.6939 (mmm) REVERT: h 14 THR cc_start: 0.8363 (p) cc_final: 0.7959 (p) REVERT: h 23 PHE cc_start: 0.7662 (m-80) cc_final: 0.7283 (m-10) REVERT: h 29 PHE cc_start: 0.7883 (m-80) cc_final: 0.7291 (m-80) REVERT: h 46 ASP cc_start: 0.7115 (t70) cc_final: 0.6672 (t0) REVERT: h 62 ASP cc_start: 0.7253 (t0) cc_final: 0.6950 (t0) REVERT: h 90 LEU cc_start: 0.8471 (tp) cc_final: 0.8209 (tt) REVERT: h 131 MET cc_start: 0.7619 (mtp) cc_final: 0.7392 (mtp) REVERT: h 136 VAL cc_start: 0.7829 (p) cc_final: 0.7530 (t) REVERT: h 144 ASP cc_start: 0.7445 (t70) cc_final: 0.6380 (t0) REVERT: h 160 PHE cc_start: 0.8223 (p90) cc_final: 0.7986 (p90) REVERT: h 178 PHE cc_start: 0.7964 (t80) cc_final: 0.7610 (t80) REVERT: h 186 ASP cc_start: 0.7742 (t0) cc_final: 0.7349 (t0) REVERT: h 191 TYR cc_start: 0.8426 (t80) cc_final: 0.8166 (t80) outliers start: 39 outliers final: 11 residues processed: 2191 average time/residue: 0.6940 time to fit residues: 2431.9220 Evaluate side-chains 1851 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 1833 time to evaluate : 5.342 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 8 PHE Chi-restraints excluded: chain j residue 223 VAL Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain F residue 123 PHE Chi-restraints excluded: chain F residue 131 MET Chi-restraints excluded: chain F residue 132 SER Chi-restraints excluded: chain X residue 58 MET Chi-restraints excluded: chain X residue 59 MET Chi-restraints excluded: chain q residue 33 GLN Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ILE Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 37 VAL Chi-restraints excluded: chain a residue 224 TRP Chi-restraints excluded: chain c residue 158 GLU Chi-restraints excluded: chain d residue 117 ILE Chi-restraints excluded: chain f residue 7 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 614 random chunks: chunk 518 optimal weight: 3.9990 chunk 465 optimal weight: 0.6980 chunk 258 optimal weight: 2.9990 chunk 158 optimal weight: 0.6980 chunk 313 optimal weight: 0.5980 chunk 248 optimal weight: 0.9980 chunk 481 optimal weight: 0.5980 chunk 186 optimal weight: 2.9990 chunk 292 optimal weight: 0.9990 chunk 358 optimal weight: 0.9980 chunk 557 optimal weight: 0.7980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: i 207 ASN ** j 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 146 GLN ** m 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 111 GLN ** m 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 190 HIS m 200 GLN C 5 GLN C 145 GLN D 20 GLN D 226 GLN D 234 ASN E 55 GLN E 177 ASN F 23 GLN F 99 HIS F 182 GLN G 31 GLN G 111 GLN G 121 GLN X 87 GLN o 79 HIS p 48 GLN p 101 GLN p 105 HIS p 125 HIS ** q 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 75 GLN r 23 ASN r 31 ASN r 108 GLN r 145 HIS s 84 GLN s 196 ASN t 86 ASN t 96 GLN u 202 GLN ** b 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 125 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 148 HIS ** b 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 33 GLN c 40 GLN c 75 GLN ** d 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 145 HIS g 117 ASN g 124 ASN h 12 HIS h 196 GLN h 203 GLN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7569 moved from start: 0.2679 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.112 49234 Z= 0.286 Angle : 0.674 9.559 66584 Z= 0.360 Chirality : 0.047 0.321 7456 Planarity : 0.005 0.090 8590 Dihedral : 5.650 58.022 6847 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 9.97 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.15 % Favored : 96.76 % Rotamer: Outliers : 3.36 % Allowed : 14.47 % Favored : 82.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.03 (0.10), residues: 6200 helix: 1.38 (0.10), residues: 2322 sheet: -0.81 (0.13), residues: 1436 loop : -0.81 (0.12), residues: 2442 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP d 192 HIS 0.010 0.001 HIS m 190 PHE 0.025 0.002 PHE u 157 TYR 0.020 0.002 TYR D 97 ARG 0.008 0.001 ARG u 81 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2090 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 1917 time to evaluate : 5.504 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 9 SER cc_start: 0.8803 (t) cc_final: 0.8572 (t) REVERT: i 11 THR cc_start: 0.8563 (m) cc_final: 0.8027 (t) REVERT: i 49 GLU cc_start: 0.7310 (pt0) cc_final: 0.7007 (pt0) REVERT: i 95 GLU cc_start: 0.7554 (mm-30) cc_final: 0.7111 (mm-30) REVERT: i 119 GLN cc_start: 0.8832 (tm-30) cc_final: 0.8422 (tm-30) REVERT: i 130 PHE cc_start: 0.8446 (m-80) cc_final: 0.8179 (m-80) REVERT: i 135 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.7874 (mp) REVERT: i 141 GLU cc_start: 0.6750 (pm20) cc_final: 0.6473 (pm20) REVERT: i 147 TYR cc_start: 0.8606 (m-80) cc_final: 0.8292 (m-80) REVERT: i 159 LYS cc_start: 0.8171 (mttm) cc_final: 0.7650 (mmtt) REVERT: i 166 ASN cc_start: 0.7955 (t0) cc_final: 0.7701 (t0) REVERT: i 183 GLU cc_start: 0.7476 (mm-30) cc_final: 0.6735 (mm-30) REVERT: i 189 HIS cc_start: 0.6450 (m-70) cc_final: 0.6222 (m-70) REVERT: i 193 LEU cc_start: 0.8328 (mt) cc_final: 0.7950 (mp) REVERT: i 199 PHE cc_start: 0.8039 (t80) cc_final: 0.7690 (t80) REVERT: i 206 LYS cc_start: 0.7645 (mtpt) cc_final: 0.7220 (mtpt) REVERT: i 213 ILE cc_start: 0.8456 (mt) cc_final: 0.8100 (pt) REVERT: j 76 VAL cc_start: 0.8518 (t) cc_final: 0.7943 (p) REVERT: j 93 GLN cc_start: 0.7413 (mt0) cc_final: 0.7156 (mt0) REVERT: j 108 GLU cc_start: 0.7232 (tm-30) cc_final: 0.6520 (tm-30) REVERT: j 109 GLN cc_start: 0.8043 (mt0) cc_final: 0.7669 (mt0) REVERT: j 130 PHE cc_start: 0.8709 (m-80) cc_final: 0.8383 (m-10) REVERT: j 148 TYR cc_start: 0.8373 (m-10) cc_final: 0.8164 (m-80) REVERT: j 156 TYR cc_start: 0.7798 (p90) cc_final: 0.7290 (p90) REVERT: j 162 THR cc_start: 0.8445 (t) cc_final: 0.8158 (m) REVERT: j 167 ASN cc_start: 0.8415 (t0) cc_final: 0.8200 (t0) REVERT: j 175 LEU cc_start: 0.8440 (mt) cc_final: 0.8207 (mm) REVERT: j 200 MET cc_start: 0.7020 (mmp) cc_final: 0.6725 (mmm) REVERT: j 220 SER cc_start: 0.8967 (m) cc_final: 0.8606 (p) REVERT: j 223 VAL cc_start: 0.8765 (t) cc_final: 0.8452 (m) REVERT: j 238 THR cc_start: 0.8535 (t) cc_final: 0.8314 (p) REVERT: k 17 LEU cc_start: 0.8519 (mp) cc_final: 0.8310 (mm) REVERT: k 106 GLU cc_start: 0.7653 (tm-30) cc_final: 0.7274 (tm-30) REVERT: k 110 ARG cc_start: 0.8379 (ttp-110) cc_final: 0.8161 (ttp-170) REVERT: k 115 LEU cc_start: 0.7807 (tp) cc_final: 0.7604 (tt) REVERT: k 121 GLN cc_start: 0.8316 (tt0) cc_final: 0.7494 (tt0) REVERT: k 122 SER cc_start: 0.8846 (m) cc_final: 0.8342 (p) REVERT: k 178 TYR cc_start: 0.7962 (t80) cc_final: 0.7162 (t80) REVERT: k 180 GLU cc_start: 0.6759 (mm-30) cc_final: 0.6341 (mm-30) REVERT: k 185 GLU cc_start: 0.7852 (mp0) cc_final: 0.7252 (mp0) REVERT: k 194 LEU cc_start: 0.7907 (mt) cc_final: 0.7688 (mt) REVERT: k 219 GLU cc_start: 0.7364 (pm20) cc_final: 0.7080 (pm20) REVERT: k 229 GLU cc_start: 0.7912 (tp30) cc_final: 0.6453 (tp30) REVERT: k 233 GLU cc_start: 0.7425 (pt0) cc_final: 0.7074 (pt0) REVERT: l 48 LEU cc_start: 0.7786 (mt) cc_final: 0.7571 (mp) REVERT: l 182 GLN cc_start: 0.8654 (mt0) cc_final: 0.8346 (mt0) REVERT: m 13 TRP cc_start: 0.8738 (m100) cc_final: 0.8055 (m100) REVERT: m 27 GLU cc_start: 0.7526 (mm-30) cc_final: 0.7269 (mm-30) REVERT: m 38 LEU cc_start: 0.7828 (OUTLIER) cc_final: 0.7594 (pp) REVERT: m 67 ASP cc_start: 0.7203 (p0) cc_final: 0.6971 (p0) REVERT: m 68 ASP cc_start: 0.7820 (m-30) cc_final: 0.7614 (m-30) REVERT: m 91 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6569 (mm-30) REVERT: m 132 LEU cc_start: 0.8325 (mp) cc_final: 0.8089 (mt) REVERT: m 140 SER cc_start: 0.8824 (m) cc_final: 0.8536 (p) REVERT: m 194 SER cc_start: 0.8326 (m) cc_final: 0.7889 (p) REVERT: m 200 GLN cc_start: 0.8023 (mt0) cc_final: 0.7784 (mt0) REVERT: n 9 ASP cc_start: 0.8288 (p0) cc_final: 0.8013 (p0) REVERT: n 14 THR cc_start: 0.8548 (m) cc_final: 0.8168 (p) REVERT: n 25 GLU cc_start: 0.7254 (mt-10) cc_final: 0.7010 (mt-10) REVERT: n 32 ASP cc_start: 0.7154 (m-30) cc_final: 0.6862 (m-30) REVERT: n 33 ASN cc_start: 0.8485 (t0) cc_final: 0.8241 (t0) REVERT: n 52 LYS cc_start: 0.8025 (ttpt) cc_final: 0.7722 (ttmt) REVERT: n 66 ARG cc_start: 0.7498 (mmm-85) cc_final: 0.6991 (mtm180) REVERT: n 111 GLU cc_start: 0.7947 (tp30) cc_final: 0.7676 (tp30) REVERT: n 114 ASP cc_start: 0.7413 (m-30) cc_final: 0.6761 (m-30) REVERT: n 143 ARG cc_start: 0.7708 (ptt90) cc_final: 0.7264 (ptt90) REVERT: n 150 MET cc_start: 0.8149 (tmm) cc_final: 0.7942 (tmm) REVERT: n 188 GLU cc_start: 0.8639 (mt-10) cc_final: 0.7214 (mp0) REVERT: n 196 ILE cc_start: 0.8744 (mt) cc_final: 0.8426 (mt) REVERT: B 37 VAL cc_start: 0.9029 (p) cc_final: 0.8745 (t) REVERT: B 95 ARG cc_start: 0.8420 (OUTLIER) cc_final: 0.8186 (mtt-85) REVERT: B 108 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7253 (mm-30) REVERT: B 132 ARG cc_start: 0.8300 (ptt-90) cc_final: 0.8072 (ptt-90) REVERT: B 153 LYS cc_start: 0.7868 (tttp) cc_final: 0.7473 (tttm) REVERT: B 164 LYS cc_start: 0.8346 (mttt) cc_final: 0.8069 (mttt) REVERT: B 176 ILE cc_start: 0.8458 (OUTLIER) cc_final: 0.8184 (tp) REVERT: B 189 PHE cc_start: 0.8942 (m-80) cc_final: 0.8589 (m-80) REVERT: B 190 SER cc_start: 0.8518 (m) cc_final: 0.7929 (p) REVERT: B 226 VAL cc_start: 0.8181 (t) cc_final: 0.7800 (m) REVERT: C 45 VAL cc_start: 0.8244 (p) cc_final: 0.8025 (t) REVERT: C 56 LEU cc_start: 0.8385 (mp) cc_final: 0.8119 (mm) REVERT: C 82 ASP cc_start: 0.8139 (m-30) cc_final: 0.7938 (m-30) REVERT: C 90 SER cc_start: 0.8661 (t) cc_final: 0.8436 (m) REVERT: D 10 THR cc_start: 0.8242 (p) cc_final: 0.7977 (p) REVERT: D 15 GLU cc_start: 0.7773 (mm-30) cc_final: 0.7234 (mm-30) REVERT: D 19 TYR cc_start: 0.7117 (m-80) cc_final: 0.6730 (m-80) REVERT: D 28 ILE cc_start: 0.8037 (mt) cc_final: 0.7761 (mt) REVERT: D 41 ASP cc_start: 0.6645 (t70) cc_final: 0.6332 (t70) REVERT: D 48 GLU cc_start: 0.7955 (pp20) cc_final: 0.7701 (pp20) REVERT: D 49 LYS cc_start: 0.8379 (mttt) cc_final: 0.7800 (mtmm) REVERT: D 64 LYS cc_start: 0.8275 (tppt) cc_final: 0.7979 (tppt) REVERT: D 92 VAL cc_start: 0.8703 (t) cc_final: 0.8329 (p) REVERT: D 108 GLU cc_start: 0.7096 (tp30) cc_final: 0.6803 (tp30) REVERT: D 196 LEU cc_start: 0.8373 (tp) cc_final: 0.7909 (tp) REVERT: D 208 GLU cc_start: 0.6721 (tp30) cc_final: 0.6210 (tp30) REVERT: D 209 LYS cc_start: 0.8151 (mttt) cc_final: 0.7653 (mttt) REVERT: D 210 LEU cc_start: 0.7906 (tt) cc_final: 0.7580 (tt) REVERT: E 9 THR cc_start: 0.7861 (m) cc_final: 0.7485 (p) REVERT: E 10 VAL cc_start: 0.8728 (m) cc_final: 0.8520 (t) REVERT: E 21 GLU cc_start: 0.7426 (mt-10) cc_final: 0.7198 (mt-10) REVERT: E 85 ILE cc_start: 0.8403 (mm) cc_final: 0.8064 (mm) REVERT: E 100 GLU cc_start: 0.7315 (tt0) cc_final: 0.7105 (tt0) REVERT: E 131 SER cc_start: 0.8459 (m) cc_final: 0.7955 (t) REVERT: E 137 PHE cc_start: 0.8394 (m-80) cc_final: 0.8026 (m-80) REVERT: E 159 LYS cc_start: 0.8394 (mttt) cc_final: 0.7788 (mttm) REVERT: E 173 PHE cc_start: 0.8801 (t80) cc_final: 0.8354 (t80) REVERT: E 177 ASN cc_start: 0.8066 (m-40) cc_final: 0.7653 (m-40) REVERT: E 178 TYR cc_start: 0.8335 (t80) cc_final: 0.8123 (t80) REVERT: E 179 LYS cc_start: 0.7758 (mttt) cc_final: 0.7550 (mttt) REVERT: E 213 GLU cc_start: 0.7714 (mp0) cc_final: 0.7509 (pm20) REVERT: F 64 VAL cc_start: 0.8138 (t) cc_final: 0.7810 (p) REVERT: F 125 GLU cc_start: 0.6767 (pt0) cc_final: 0.6536 (pt0) REVERT: F 129 GLU cc_start: 0.6743 (mp0) cc_final: 0.6367 (mp0) REVERT: F 131 MET cc_start: 0.6857 (mpp) cc_final: 0.6345 (mpp) REVERT: F 152 TYR cc_start: 0.8177 (m-80) cc_final: 0.7929 (m-10) REVERT: F 181 GLU cc_start: 0.6988 (pt0) cc_final: 0.6706 (pt0) REVERT: F 191 GLU cc_start: 0.7609 (tm-30) cc_final: 0.7284 (tm-30) REVERT: G 39 ARG cc_start: 0.7759 (ptm-80) cc_final: 0.7389 (ptm160) REVERT: G 101 SER cc_start: 0.8212 (p) cc_final: 0.7761 (m) REVERT: G 128 TYR cc_start: 0.7866 (m-80) cc_final: 0.7591 (m-80) REVERT: G 140 SER cc_start: 0.8366 (m) cc_final: 0.7989 (p) REVERT: G 171 TYR cc_start: 0.7698 (t80) cc_final: 0.7335 (t80) REVERT: X 58 MET cc_start: 0.8610 (OUTLIER) cc_final: 0.7724 (mtt) REVERT: X 111 GLU cc_start: 0.7756 (tp30) cc_final: 0.7468 (tp30) REVERT: X 141 TYR cc_start: 0.8198 (t80) cc_final: 0.7830 (t80) REVERT: X 173 LYS cc_start: 0.8115 (mtmt) cc_final: 0.7870 (mttt) REVERT: X 181 LEU cc_start: 0.8469 (mm) cc_final: 0.8269 (mm) REVERT: X 188 GLU cc_start: 0.6526 (mt-10) cc_final: 0.6062 (mt-10) REVERT: X 192 GLU cc_start: 0.6455 (mm-30) cc_final: 0.6160 (mm-30) REVERT: X 215 TRP cc_start: 0.7382 (p-90) cc_final: 0.7034 (p-90) REVERT: X 222 ARG cc_start: 0.7979 (mtt180) cc_final: 0.7576 (mtt180) REVERT: o 59 SER cc_start: 0.8081 (t) cc_final: 0.7731 (p) REVERT: o 65 SER cc_start: 0.8555 (t) cc_final: 0.7708 (p) REVERT: o 69 SER cc_start: 0.8332 (t) cc_final: 0.8082 (p) REVERT: o 89 VAL cc_start: 0.8716 (t) cc_final: 0.8369 (p) REVERT: o 97 ARG cc_start: 0.8396 (tmt170) cc_final: 0.8171 (tmt170) REVERT: o 98 LEU cc_start: 0.8559 (tt) cc_final: 0.8218 (tt) REVERT: o 133 ILE cc_start: 0.8597 (OUTLIER) cc_final: 0.8254 (pt) REVERT: o 147 TYR cc_start: 0.8108 (m-80) cc_final: 0.7767 (m-80) REVERT: o 154 GLN cc_start: 0.8233 (pp30) cc_final: 0.8011 (pp30) REVERT: o 186 VAL cc_start: 0.8163 (m) cc_final: 0.7923 (p) REVERT: o 200 ASN cc_start: 0.8499 (m-40) cc_final: 0.8260 (m-40) REVERT: o 220 LEU cc_start: 0.7957 (OUTLIER) cc_final: 0.7750 (tt) REVERT: p 48 GLN cc_start: 0.7768 (OUTLIER) cc_final: 0.7488 (pp30) REVERT: p 101 GLN cc_start: 0.8789 (mt0) cc_final: 0.8370 (mt0) REVERT: p 130 GLN cc_start: 0.7600 (mm-40) cc_final: 0.7356 (mm-40) REVERT: p 182 ARG cc_start: 0.8651 (ptt-90) cc_final: 0.8437 (ptt-90) REVERT: p 204 ASN cc_start: 0.8174 (m-40) cc_final: 0.7664 (m110) REVERT: p 211 ASN cc_start: 0.7727 (m-40) cc_final: 0.7443 (m-40) REVERT: p 244 PHE cc_start: 0.8038 (m-80) cc_final: 0.7710 (m-80) REVERT: p 253 THR cc_start: 0.8175 (p) cc_final: 0.7864 (p) REVERT: q 5 GLU cc_start: 0.7604 (pm20) cc_final: 0.7337 (pm20) REVERT: q 85 GLU cc_start: 0.7261 (mp0) cc_final: 0.6861 (mp0) REVERT: q 87 PHE cc_start: 0.8630 (t80) cc_final: 0.8036 (t80) REVERT: q 115 ASP cc_start: 0.7600 (p0) cc_final: 0.7231 (p0) REVERT: q 116 ASN cc_start: 0.8377 (m110) cc_final: 0.8024 (m-40) REVERT: q 126 ILE cc_start: 0.8753 (pt) cc_final: 0.8390 (pt) REVERT: q 130 GLU cc_start: 0.7329 (mt-10) cc_final: 0.7073 (mt-10) REVERT: r 18 ASP cc_start: 0.7474 (p0) cc_final: 0.6980 (p0) REVERT: r 34 LYS cc_start: 0.8333 (mttp) cc_final: 0.7772 (mttt) REVERT: r 49 GLU cc_start: 0.7122 (tm-30) cc_final: 0.6334 (tm-30) REVERT: r 122 THR cc_start: 0.8940 (OUTLIER) cc_final: 0.8543 (p) REVERT: s 119 ARG cc_start: 0.8935 (tpt170) cc_final: 0.8709 (tpt-90) REVERT: s 151 SER cc_start: 0.8290 (t) cc_final: 0.7936 (t) REVERT: s 201 ASP cc_start: 0.7980 (t0) cc_final: 0.7736 (t0) REVERT: s 210 LEU cc_start: 0.7874 (tp) cc_final: 0.7645 (tp) REVERT: s 222 ASP cc_start: 0.7502 (t0) cc_final: 0.7069 (t0) REVERT: t 21 VAL cc_start: 0.8915 (t) cc_final: 0.8570 (p) REVERT: t 45 ASP cc_start: 0.7676 (t70) cc_final: 0.7378 (t70) REVERT: t 73 HIS cc_start: 0.8223 (t70) cc_final: 0.8011 (t-170) REVERT: t 115 VAL cc_start: 0.8260 (t) cc_final: 0.8028 (p) REVERT: t 138 LYS cc_start: 0.8185 (tttt) cc_final: 0.7895 (ttmt) REVERT: t 152 MET cc_start: 0.8025 (OUTLIER) cc_final: 0.7816 (tpt) REVERT: t 196 ASP cc_start: 0.7828 (t0) cc_final: 0.7419 (t0) REVERT: t 205 ILE cc_start: 0.8482 (OUTLIER) cc_final: 0.8093 (mt) REVERT: t 209 ASN cc_start: 0.7815 (t0) cc_final: 0.7609 (t0) REVERT: u 78 GLU cc_start: 0.8081 (tp30) cc_final: 0.7738 (tp30) REVERT: u 94 ASP cc_start: 0.7523 (t0) cc_final: 0.7007 (t0) REVERT: u 103 GLU cc_start: 0.8412 (mp0) cc_final: 0.8187 (mp0) REVERT: u 169 GLU cc_start: 0.6991 (pt0) cc_final: 0.6786 (pt0) REVERT: a 33 THR cc_start: 0.7865 (m) cc_final: 0.7508 (p) REVERT: a 45 ASP cc_start: 0.7938 (t70) cc_final: 0.7726 (t0) REVERT: a 64 ASP cc_start: 0.7860 (m-30) cc_final: 0.7498 (m-30) REVERT: a 107 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.8035 (tp) REVERT: a 170 LYS cc_start: 0.8401 (mtmt) cc_final: 0.8197 (mtpt) REVERT: a 191 ILE cc_start: 0.7856 (mp) cc_final: 0.7507 (mt) REVERT: a 222 ASP cc_start: 0.7470 (m-30) cc_final: 0.7235 (m-30) REVERT: a 224 TRP cc_start: 0.8061 (OUTLIER) cc_final: 0.7110 (t60) REVERT: b 69 ASN cc_start: 0.8090 (m-40) cc_final: 0.7885 (t0) REVERT: b 129 TYR cc_start: 0.8920 (m-80) cc_final: 0.8579 (m-80) REVERT: b 157 SER cc_start: 0.8647 (m) cc_final: 0.8096 (p) REVERT: b 204 ASN cc_start: 0.7718 (m-40) cc_final: 0.7451 (m110) REVERT: c 124 ASP cc_start: 0.7189 (t0) cc_final: 0.6977 (t0) REVERT: c 126 ILE cc_start: 0.8486 (pt) cc_final: 0.8191 (pt) REVERT: c 135 PHE cc_start: 0.7677 (p90) cc_final: 0.7409 (p90) REVERT: c 164 GLU cc_start: 0.8004 (tp30) cc_final: 0.7662 (mm-30) REVERT: c 168 GLN cc_start: 0.8372 (mm-40) cc_final: 0.8152 (mt0) REVERT: c 180 SER cc_start: 0.8219 (m) cc_final: 0.7979 (t) REVERT: c 196 GLU cc_start: 0.7666 (tt0) cc_final: 0.7290 (tt0) REVERT: c 203 MET cc_start: 0.8135 (mmm) cc_final: 0.7443 (mmm) REVERT: d 1 MET cc_start: 0.6915 (ttm) cc_final: 0.6696 (ttm) REVERT: d 18 ASP cc_start: 0.7193 (p0) cc_final: 0.6907 (p0) REVERT: d 34 LYS cc_start: 0.8220 (mttp) cc_final: 0.7391 (mttt) REVERT: d 39 ASP cc_start: 0.7618 (t0) cc_final: 0.7303 (t0) REVERT: d 42 LYS cc_start: 0.8424 (mttp) cc_final: 0.8056 (mttp) REVERT: d 115 TYR cc_start: 0.8506 (m-80) cc_final: 0.8136 (m-80) REVERT: d 122 THR cc_start: 0.8550 (p) cc_final: 0.8234 (p) REVERT: e 84 GLN cc_start: 0.8756 (mt0) cc_final: 0.8261 (mt0) REVERT: e 140 ASN cc_start: 0.8174 (m110) cc_final: 0.7913 (m110) REVERT: e 155 MET cc_start: 0.7570 (mtm) cc_final: 0.7297 (mtm) REVERT: f 63 PHE cc_start: 0.8631 (t80) cc_final: 0.8324 (t80) REVERT: f 82 GLN cc_start: 0.8462 (mt0) cc_final: 0.8257 (mt0) REVERT: f 94 MET cc_start: 0.7666 (tpp) cc_final: 0.7190 (tpt) REVERT: f 194 GLU cc_start: 0.7339 (mm-30) cc_final: 0.6883 (mm-30) REVERT: f 213 LEU cc_start: 0.7852 (pt) cc_final: 0.7621 (tt) REVERT: f 218 MET cc_start: 0.7871 (ttp) cc_final: 0.7485 (ttt) REVERT: g 75 ASP cc_start: 0.8142 (m-30) cc_final: 0.7864 (m-30) REVERT: g 94 ASP cc_start: 0.7957 (t0) cc_final: 0.7427 (t0) REVERT: g 103 GLU cc_start: 0.7828 (mp0) cc_final: 0.7526 (mp0) REVERT: g 115 ARG cc_start: 0.8544 (mtp180) cc_final: 0.8215 (mmm160) REVERT: g 184 GLU cc_start: 0.7679 (mt-10) cc_final: 0.7294 (mt-10) REVERT: g 187 MET cc_start: 0.7069 (tpp) cc_final: 0.6851 (mmm) REVERT: g 223 TYR cc_start: 0.8319 (t80) cc_final: 0.8086 (t80) REVERT: h 14 THR cc_start: 0.8377 (p) cc_final: 0.7919 (p) REVERT: h 16 PHE cc_start: 0.8181 (m-80) cc_final: 0.7471 (m-80) REVERT: h 26 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7177 (mt-10) REVERT: h 29 PHE cc_start: 0.8423 (m-80) cc_final: 0.7846 (m-80) REVERT: h 33 LYS cc_start: 0.7981 (mttt) cc_final: 0.7725 (ttmm) REVERT: h 46 ASP cc_start: 0.7330 (t70) cc_final: 0.6938 (t0) REVERT: h 62 ASP cc_start: 0.7316 (t0) cc_final: 0.6853 (t0) REVERT: h 92 GLN cc_start: 0.7299 (OUTLIER) cc_final: 0.6746 (mp-120) REVERT: h 95 ARG cc_start: 0.8701 (mtt180) cc_final: 0.8474 (mtt180) REVERT: h 102 ARG cc_start: 0.8296 (ttp-170) cc_final: 0.8082 (ttp80) REVERT: h 143 ILE cc_start: 0.8501 (mm) cc_final: 0.8216 (mm) REVERT: h 144 ASP cc_start: 0.7627 (t70) cc_final: 0.7089 (t0) REVERT: h 172 ASP cc_start: 0.6840 (m-30) cc_final: 0.6579 (m-30) REVERT: h 186 ASP cc_start: 0.7794 (t0) cc_final: 0.7394 (t0) REVERT: h 192 GLU cc_start: 0.8117 (pm20) cc_final: 0.7850 (pm20) REVERT: h 193 GLU cc_start: 0.8047 (tt0) cc_final: 0.7797 (tp30) REVERT: h 234 GLU cc_start: 0.7424 (mt-10) cc_final: 0.7221 (tt0) outliers start: 173 outliers final: 98 residues processed: 1979 average time/residue: 0.6661 time to fit residues: 2076.5205 Evaluate side-chains 1868 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 1756 time to evaluate : 5.272 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 79 MET Chi-restraints excluded: chain i residue 122 THR Chi-restraints excluded: chain i residue 135 LEU Chi-restraints excluded: chain i residue 197 GLU Chi-restraints excluded: chain i residue 221 VAL Chi-restraints excluded: chain j residue 98 THR Chi-restraints excluded: chain j residue 132 VAL Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 199 THR Chi-restraints excluded: chain k residue 12 SER Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 149 THR Chi-restraints excluded: chain k residue 169 SER Chi-restraints excluded: chain l residue 12 VAL Chi-restraints excluded: chain l residue 78 MET Chi-restraints excluded: chain l residue 164 SER Chi-restraints excluded: chain l residue 221 THR Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 166 GLN Chi-restraints excluded: chain m residue 187 LEU Chi-restraints excluded: chain n residue 21 VAL Chi-restraints excluded: chain n residue 51 GLU Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 178 LYS Chi-restraints excluded: chain n residue 202 ASP Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 118 ILE Chi-restraints excluded: chain B residue 176 ILE Chi-restraints excluded: chain B residue 229 SER Chi-restraints excluded: chain B residue 231 THR Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 220 SER Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 74 CYS Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 156 SER Chi-restraints excluded: chain E residue 209 VAL Chi-restraints excluded: chain F residue 23 GLN Chi-restraints excluded: chain F residue 28 ILE Chi-restraints excluded: chain F residue 38 ILE Chi-restraints excluded: chain F residue 54 ILE Chi-restraints excluded: chain F residue 123 PHE Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 187 LEU Chi-restraints excluded: chain F residue 195 ILE Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain G residue 38 LEU Chi-restraints excluded: chain G residue 74 ILE Chi-restraints excluded: chain G residue 154 PHE Chi-restraints excluded: chain X residue 58 MET Chi-restraints excluded: chain X residue 81 LEU Chi-restraints excluded: chain o residue 33 THR Chi-restraints excluded: chain o residue 133 ILE Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain o residue 220 LEU Chi-restraints excluded: chain p residue 48 GLN Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain q residue 33 GLN Chi-restraints excluded: chain q residue 51 ILE Chi-restraints excluded: chain r residue 3 CYS Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain s residue 107 CYS Chi-restraints excluded: chain t residue 152 MET Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ILE Chi-restraints excluded: chain u residue 149 GLN Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain a residue 23 ASP Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 37 VAL Chi-restraints excluded: chain a residue 107 LEU Chi-restraints excluded: chain a residue 117 ASP Chi-restraints excluded: chain a residue 224 TRP Chi-restraints excluded: chain b residue 116 ILE Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain c residue 20 ILE Chi-restraints excluded: chain c residue 151 SER Chi-restraints excluded: chain c residue 192 THR Chi-restraints excluded: chain d residue 63 ASN Chi-restraints excluded: chain d residue 100 ASN Chi-restraints excluded: chain d residue 117 ILE Chi-restraints excluded: chain d residue 152 VAL Chi-restraints excluded: chain d residue 182 VAL Chi-restraints excluded: chain e residue 132 THR Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain f residue 114 ASN Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain g residue 102 LYS Chi-restraints excluded: chain g residue 140 THR Chi-restraints excluded: chain g residue 207 THR Chi-restraints excluded: chain h residue 58 ASP Chi-restraints excluded: chain h residue 61 LEU Chi-restraints excluded: chain h residue 65 SER Chi-restraints excluded: chain h residue 92 GLN Chi-restraints excluded: chain h residue 111 VAL Chi-restraints excluded: chain h residue 126 THR Chi-restraints excluded: chain h residue 140 VAL Chi-restraints excluded: chain h residue 197 THR Chi-restraints excluded: chain h residue 206 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 614 random chunks: chunk 309 optimal weight: 2.9990 chunk 173 optimal weight: 0.5980 chunk 464 optimal weight: 0.6980 chunk 379 optimal weight: 1.9990 chunk 153 optimal weight: 0.6980 chunk 558 optimal weight: 0.9990 chunk 603 optimal weight: 0.5980 chunk 497 optimal weight: 0.9990 chunk 553 optimal weight: 1.9990 chunk 190 optimal weight: 3.9990 chunk 448 optimal weight: 0.8980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: i 21 GLN i 109 GLN i 123 GLN i 148 GLN i 207 ASN ** j 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 102 GLN ** j 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 146 GLN j 226 GLN j 228 HIS m 4 ASN m 60 GLN ** m 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 157 GLN m 190 HIS B 24 GLN B 93 GLN ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 93 GLN C 123 GLN C 145 GLN ** D 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 112 GLN D 146 GLN F 182 GLN G 31 GLN G 229 GLN ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 48 GLN q 71 HIS q 116 ASN r 23 ASN r 61 GLN r 63 ASN s 84 GLN t 83 HIS t 86 ASN a 78 GLN ** b 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 125 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 150 HIS ** b 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 75 GLN ** d 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 96 GLN g 64 HIS g 114 ASN g 117 ASN g 124 ASN ** h 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 GLN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7645 moved from start: 0.3669 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 49234 Z= 0.256 Angle : 0.606 11.618 66584 Z= 0.323 Chirality : 0.045 0.210 7456 Planarity : 0.004 0.075 8590 Dihedral : 5.120 58.671 6831 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 10.12 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.34 % Favored : 96.61 % Rotamer: Outliers : 4.54 % Allowed : 17.73 % Favored : 77.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.10), residues: 6200 helix: 1.61 (0.10), residues: 2338 sheet: -0.48 (0.13), residues: 1438 loop : -0.76 (0.12), residues: 2424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP d 192 HIS 0.012 0.001 HIS k 69 PHE 0.026 0.002 PHE k 173 TYR 0.028 0.002 TYR p 47 ARG 0.009 0.001 ARG u 81 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2134 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1900 time to evaluate : 6.339 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 9 SER cc_start: 0.8626 (t) cc_final: 0.8341 (t) REVERT: i 11 THR cc_start: 0.8562 (m) cc_final: 0.8303 (m) REVERT: i 33 GLN cc_start: 0.7987 (mt0) cc_final: 0.7709 (mt0) REVERT: i 49 GLU cc_start: 0.7375 (pt0) cc_final: 0.6990 (pt0) REVERT: i 89 LYS cc_start: 0.8133 (mttm) cc_final: 0.7817 (mmtt) REVERT: i 95 GLU cc_start: 0.7686 (mm-30) cc_final: 0.7191 (mm-30) REVERT: i 119 GLN cc_start: 0.8652 (tm-30) cc_final: 0.8347 (tm-30) REVERT: i 130 PHE cc_start: 0.8512 (m-80) cc_final: 0.8271 (m-80) REVERT: i 141 GLU cc_start: 0.6975 (pm20) cc_final: 0.6720 (pm20) REVERT: i 166 ASN cc_start: 0.8397 (t0) cc_final: 0.8144 (t0) REVERT: i 183 GLU cc_start: 0.7349 (mm-30) cc_final: 0.6802 (mm-30) REVERT: i 189 HIS cc_start: 0.6497 (m-70) cc_final: 0.6254 (m-70) REVERT: i 193 LEU cc_start: 0.8399 (mt) cc_final: 0.8033 (mp) REVERT: i 199 PHE cc_start: 0.7985 (t80) cc_final: 0.7464 (t80) REVERT: i 206 LYS cc_start: 0.7605 (mtpt) cc_final: 0.7271 (mtpt) REVERT: i 213 ILE cc_start: 0.8591 (mt) cc_final: 0.8331 (mt) REVERT: j 5 TYR cc_start: 0.8607 (m-10) cc_final: 0.8235 (m-80) REVERT: j 8 ARG cc_start: 0.7845 (mtt90) cc_final: 0.7319 (mtt90) REVERT: j 22 GLU cc_start: 0.7290 (mt-10) cc_final: 0.7015 (mt-10) REVERT: j 40 LYS cc_start: 0.8539 (ttpp) cc_final: 0.8104 (ttpp) REVERT: j 48 GLU cc_start: 0.7083 (tm-30) cc_final: 0.6843 (tm-30) REVERT: j 76 VAL cc_start: 0.8322 (OUTLIER) cc_final: 0.7846 (p) REVERT: j 91 ARG cc_start: 0.8838 (mtt180) cc_final: 0.8548 (mtt180) REVERT: j 93 GLN cc_start: 0.7519 (mt0) cc_final: 0.7304 (mt0) REVERT: j 102 GLN cc_start: 0.8668 (OUTLIER) cc_final: 0.8289 (mm110) REVERT: j 108 GLU cc_start: 0.7205 (tm-30) cc_final: 0.6608 (tm-30) REVERT: j 156 TYR cc_start: 0.8297 (p90) cc_final: 0.7855 (p90) REVERT: j 160 LYS cc_start: 0.8173 (mttt) cc_final: 0.7668 (mttt) REVERT: j 162 THR cc_start: 0.8663 (t) cc_final: 0.8292 (m) REVERT: j 167 ASN cc_start: 0.8391 (t0) cc_final: 0.8092 (t0) REVERT: j 169 GLN cc_start: 0.8646 (tp40) cc_final: 0.8410 (tp40) REVERT: j 175 LEU cc_start: 0.8519 (mt) cc_final: 0.8164 (mm) REVERT: j 200 MET cc_start: 0.7254 (mmp) cc_final: 0.7016 (mmm) REVERT: j 218 LEU cc_start: 0.8781 (OUTLIER) cc_final: 0.8515 (mt) REVERT: j 220 SER cc_start: 0.8985 (m) cc_final: 0.8669 (p) REVERT: j 223 VAL cc_start: 0.8842 (t) cc_final: 0.8502 (m) REVERT: j 224 LYS cc_start: 0.6417 (mmtt) cc_final: 0.6135 (tptt) REVERT: j 238 THR cc_start: 0.8581 (t) cc_final: 0.8335 (p) REVERT: k 12 SER cc_start: 0.8849 (OUTLIER) cc_final: 0.8051 (p) REVERT: k 106 GLU cc_start: 0.7657 (tm-30) cc_final: 0.7262 (tm-30) REVERT: k 110 ARG cc_start: 0.8407 (ttp-110) cc_final: 0.8194 (ttp-170) REVERT: k 115 LEU cc_start: 0.7994 (tp) cc_final: 0.7681 (tt) REVERT: k 121 GLN cc_start: 0.8205 (tt0) cc_final: 0.7800 (tt0) REVERT: k 122 SER cc_start: 0.8906 (m) cc_final: 0.8367 (p) REVERT: k 176 LYS cc_start: 0.8178 (OUTLIER) cc_final: 0.7973 (mttt) REVERT: k 185 GLU cc_start: 0.7990 (mp0) cc_final: 0.7362 (mp0) REVERT: k 194 LEU cc_start: 0.8158 (mt) cc_final: 0.7821 (mp) REVERT: k 219 GLU cc_start: 0.7307 (pm20) cc_final: 0.7047 (pm20) REVERT: k 227 VAL cc_start: 0.8730 (p) cc_final: 0.8452 (p) REVERT: k 229 GLU cc_start: 0.8051 (tp30) cc_final: 0.7814 (tp30) REVERT: k 231 GLU cc_start: 0.7819 (mt-10) cc_final: 0.7521 (mt-10) REVERT: l 65 GLU cc_start: 0.7742 (pt0) cc_final: 0.7364 (pt0) REVERT: l 125 GLU cc_start: 0.6275 (mt-10) cc_final: 0.5835 (mt-10) REVERT: l 131 MET cc_start: 0.6362 (mmt) cc_final: 0.6055 (mmt) REVERT: l 172 SER cc_start: 0.8398 (m) cc_final: 0.8123 (p) REVERT: l 219 SER cc_start: 0.8165 (OUTLIER) cc_final: 0.7584 (m) REVERT: l 221 THR cc_start: 0.8675 (p) cc_final: 0.8366 (p) REVERT: m 5 GLN cc_start: 0.7413 (tp40) cc_final: 0.6843 (tp40) REVERT: m 13 TRP cc_start: 0.8816 (m100) cc_final: 0.8085 (m100) REVERT: m 27 GLU cc_start: 0.7365 (mm-30) cc_final: 0.7058 (mm-30) REVERT: m 68 ASP cc_start: 0.8083 (m-30) cc_final: 0.7867 (m-30) REVERT: m 91 GLU cc_start: 0.7139 (mm-30) cc_final: 0.6707 (mm-30) REVERT: m 122 ARG cc_start: 0.8105 (mtm-85) cc_final: 0.7551 (mtt90) REVERT: m 140 SER cc_start: 0.8860 (m) cc_final: 0.8562 (p) REVERT: m 155 GLU cc_start: 0.7119 (tt0) cc_final: 0.6819 (tt0) REVERT: m 194 SER cc_start: 0.8435 (m) cc_final: 0.7918 (p) REVERT: m 200 GLN cc_start: 0.8134 (mt0) cc_final: 0.7922 (mt0) REVERT: m 231 LEU cc_start: 0.8629 (tp) cc_final: 0.8293 (tt) REVERT: n 9 ASP cc_start: 0.8355 (p0) cc_final: 0.7983 (p0) REVERT: n 10 LEU cc_start: 0.8718 (mm) cc_final: 0.8008 (mp) REVERT: n 14 THR cc_start: 0.8755 (m) cc_final: 0.8488 (p) REVERT: n 25 GLU cc_start: 0.7525 (mt-10) cc_final: 0.6939 (mp0) REVERT: n 32 ASP cc_start: 0.7211 (m-30) cc_final: 0.6843 (m-30) REVERT: n 33 ASN cc_start: 0.8394 (t0) cc_final: 0.7963 (t0) REVERT: n 52 LYS cc_start: 0.8196 (ttpt) cc_final: 0.7886 (ttmm) REVERT: n 66 ARG cc_start: 0.7645 (mmm-85) cc_final: 0.7100 (mtm180) REVERT: n 99 TYR cc_start: 0.8751 (t80) cc_final: 0.8478 (t80) REVERT: n 111 GLU cc_start: 0.7951 (tp30) cc_final: 0.7682 (tp30) REVERT: n 114 ASP cc_start: 0.7457 (m-30) cc_final: 0.6851 (m-30) REVERT: n 130 ARG cc_start: 0.8456 (ttp80) cc_final: 0.7541 (ttp80) REVERT: n 143 ARG cc_start: 0.7850 (ptt90) cc_final: 0.7618 (ptt-90) REVERT: n 150 MET cc_start: 0.8172 (tmm) cc_final: 0.7919 (tmm) REVERT: n 180 LYS cc_start: 0.8326 (mmtt) cc_final: 0.8112 (mmtp) REVERT: n 196 ILE cc_start: 0.8800 (mt) cc_final: 0.8501 (mm) REVERT: B 19 GLU cc_start: 0.7985 (mp0) cc_final: 0.7731 (mp0) REVERT: B 29 PHE cc_start: 0.8262 (m-10) cc_final: 0.7863 (m-10) REVERT: B 32 VAL cc_start: 0.8566 (t) cc_final: 0.8319 (m) REVERT: B 122 SER cc_start: 0.7901 (m) cc_final: 0.7547 (p) REVERT: B 124 VAL cc_start: 0.8113 (t) cc_final: 0.7775 (t) REVERT: B 153 LYS cc_start: 0.7994 (tttp) cc_final: 0.7620 (tttm) REVERT: B 179 LEU cc_start: 0.7973 (mp) cc_final: 0.7712 (mp) REVERT: B 189 PHE cc_start: 0.8952 (m-80) cc_final: 0.8510 (m-80) REVERT: C 45 VAL cc_start: 0.8196 (p) cc_final: 0.7994 (t) REVERT: C 82 ASP cc_start: 0.8122 (m-30) cc_final: 0.7901 (m-30) REVERT: C 119 GLN cc_start: 0.8467 (tm-30) cc_final: 0.8094 (tm-30) REVERT: C 120 GLU cc_start: 0.7674 (tt0) cc_final: 0.7267 (tt0) REVERT: D 15 GLU cc_start: 0.7925 (mm-30) cc_final: 0.7453 (mm-30) REVERT: D 19 TYR cc_start: 0.7212 (m-80) cc_final: 0.6761 (m-10) REVERT: D 28 ILE cc_start: 0.8288 (mt) cc_final: 0.7982 (mt) REVERT: D 41 ASP cc_start: 0.6768 (t70) cc_final: 0.6358 (t70) REVERT: D 48 GLU cc_start: 0.7933 (pp20) cc_final: 0.7661 (pp20) REVERT: D 49 LYS cc_start: 0.8387 (mttt) cc_final: 0.7814 (mtmm) REVERT: D 63 GLU cc_start: 0.7580 (tm-30) cc_final: 0.7289 (tm-30) REVERT: D 64 LYS cc_start: 0.8227 (tppt) cc_final: 0.7957 (tppt) REVERT: D 92 VAL cc_start: 0.8789 (t) cc_final: 0.8498 (p) REVERT: D 108 GLU cc_start: 0.7497 (tp30) cc_final: 0.7106 (tp30) REVERT: D 148 TYR cc_start: 0.8383 (m-80) cc_final: 0.8019 (m-80) REVERT: D 172 GLN cc_start: 0.8286 (tp40) cc_final: 0.7895 (tp40) REVERT: D 176 LYS cc_start: 0.8197 (mttt) cc_final: 0.7943 (mttt) REVERT: D 208 GLU cc_start: 0.6938 (tp30) cc_final: 0.6478 (tp30) REVERT: D 209 LYS cc_start: 0.8215 (mttt) cc_final: 0.7747 (mttt) REVERT: D 210 LEU cc_start: 0.7868 (tt) cc_final: 0.7536 (tt) REVERT: D 239 GLU cc_start: 0.7497 (OUTLIER) cc_final: 0.7088 (mp0) REVERT: E 9 THR cc_start: 0.7960 (m) cc_final: 0.7576 (p) REVERT: E 10 VAL cc_start: 0.8772 (m) cc_final: 0.8553 (t) REVERT: E 21 GLU cc_start: 0.7561 (mt-10) cc_final: 0.7301 (mt-10) REVERT: E 85 ILE cc_start: 0.8373 (mm) cc_final: 0.8112 (mt) REVERT: E 106 GLU cc_start: 0.7131 (tm-30) cc_final: 0.6725 (tm-30) REVERT: E 131 SER cc_start: 0.8555 (m) cc_final: 0.8011 (t) REVERT: E 159 LYS cc_start: 0.8411 (mttt) cc_final: 0.7827 (mttm) REVERT: E 171 ARG cc_start: 0.7574 (ttm-80) cc_final: 0.7261 (ttm-80) REVERT: E 173 PHE cc_start: 0.8760 (t80) cc_final: 0.8226 (t80) REVERT: E 177 ASN cc_start: 0.8310 (m-40) cc_final: 0.7808 (m-40) REVERT: E 178 TYR cc_start: 0.8452 (t80) cc_final: 0.8209 (t80) REVERT: F 25 GLU cc_start: 0.7729 (tp30) cc_final: 0.7376 (tp30) REVERT: F 64 VAL cc_start: 0.8205 (t) cc_final: 0.7877 (p) REVERT: F 69 GLU cc_start: 0.7262 (tt0) cc_final: 0.6755 (tt0) REVERT: F 100 ARG cc_start: 0.8108 (mtp180) cc_final: 0.7737 (mtt180) REVERT: F 129 GLU cc_start: 0.6732 (mp0) cc_final: 0.6307 (mp0) REVERT: F 181 GLU cc_start: 0.7012 (pt0) cc_final: 0.6690 (pt0) REVERT: F 191 GLU cc_start: 0.7725 (tm-30) cc_final: 0.7408 (tm-30) REVERT: G 6 TYR cc_start: 0.8758 (m-80) cc_final: 0.8418 (m-80) REVERT: G 24 TYR cc_start: 0.7884 (m-10) cc_final: 0.7664 (m-10) REVERT: G 27 GLU cc_start: 0.6906 (mm-30) cc_final: 0.6357 (tm-30) REVERT: G 31 GLN cc_start: 0.8265 (mm-40) cc_final: 0.7865 (mm110) REVERT: G 39 ARG cc_start: 0.7925 (ptm-80) cc_final: 0.7508 (ptm160) REVERT: G 101 SER cc_start: 0.8330 (p) cc_final: 0.8110 (m) REVERT: G 125 LYS cc_start: 0.6930 (mmmt) cc_final: 0.6471 (mtpt) REVERT: G 128 TYR cc_start: 0.7814 (m-80) cc_final: 0.7458 (m-80) REVERT: G 140 SER cc_start: 0.8476 (m) cc_final: 0.7949 (p) REVERT: G 157 GLN cc_start: 0.7817 (mm-40) cc_final: 0.7507 (mm-40) REVERT: G 171 TYR cc_start: 0.7837 (t80) cc_final: 0.7429 (t80) REVERT: X 9 ASP cc_start: 0.8446 (p0) cc_final: 0.8209 (p0) REVERT: X 20 ARG cc_start: 0.7949 (ttp-170) cc_final: 0.7247 (mtp180) REVERT: X 40 ILE cc_start: 0.8277 (mm) cc_final: 0.8075 (tp) REVERT: X 52 LYS cc_start: 0.7936 (ttpt) cc_final: 0.7506 (tttt) REVERT: X 99 TYR cc_start: 0.8587 (t80) cc_final: 0.7998 (t80) REVERT: X 111 GLU cc_start: 0.7543 (tp30) cc_final: 0.7205 (tp30) REVERT: X 160 TYR cc_start: 0.8627 (m-80) cc_final: 0.8391 (m-80) REVERT: X 173 LYS cc_start: 0.8314 (mtmt) cc_final: 0.8046 (mttt) REVERT: X 181 LEU cc_start: 0.8420 (mm) cc_final: 0.8161 (mm) REVERT: X 188 GLU cc_start: 0.6691 (mt-10) cc_final: 0.6264 (mt-10) REVERT: X 192 GLU cc_start: 0.6347 (mm-30) cc_final: 0.6091 (mm-30) REVERT: X 215 TRP cc_start: 0.7391 (p-90) cc_final: 0.7008 (p-90) REVERT: X 226 LYS cc_start: 0.8258 (mttt) cc_final: 0.7851 (mttm) REVERT: X 234 GLU cc_start: 0.8288 (mt-10) cc_final: 0.8006 (mt-10) REVERT: o 41 ASN cc_start: 0.8398 (t0) cc_final: 0.8133 (t0) REVERT: o 51 THR cc_start: 0.8807 (OUTLIER) cc_final: 0.8600 (p) REVERT: o 59 SER cc_start: 0.8358 (t) cc_final: 0.7987 (p) REVERT: o 65 SER cc_start: 0.8759 (t) cc_final: 0.7962 (p) REVERT: o 98 LEU cc_start: 0.8583 (tt) cc_final: 0.8294 (tt) REVERT: o 119 TYR cc_start: 0.7976 (m-80) cc_final: 0.7772 (m-80) REVERT: o 133 ILE cc_start: 0.8510 (OUTLIER) cc_final: 0.8170 (pt) REVERT: o 154 GLN cc_start: 0.8287 (pp30) cc_final: 0.8059 (pp30) REVERT: o 200 ASN cc_start: 0.8565 (m-40) cc_final: 0.8299 (m-40) REVERT: p 48 GLN cc_start: 0.7866 (OUTLIER) cc_final: 0.7653 (pp30) REVERT: p 65 VAL cc_start: 0.8838 (OUTLIER) cc_final: 0.8624 (p) REVERT: p 68 LYS cc_start: 0.8398 (mttt) cc_final: 0.8168 (mtmt) REVERT: p 92 GLU cc_start: 0.7320 (OUTLIER) cc_final: 0.6903 (mp0) REVERT: p 101 GLN cc_start: 0.8798 (mt0) cc_final: 0.8452 (mt0) REVERT: p 130 GLN cc_start: 0.7718 (mm-40) cc_final: 0.7460 (mm-40) REVERT: p 182 ARG cc_start: 0.8638 (ptt-90) cc_final: 0.8372 (ptt-90) REVERT: p 204 ASN cc_start: 0.8222 (m-40) cc_final: 0.7763 (m110) REVERT: p 211 ASN cc_start: 0.7931 (m-40) cc_final: 0.7713 (m-40) REVERT: q 5 GLU cc_start: 0.7474 (pm20) cc_final: 0.7196 (pm20) REVERT: q 26 ARG cc_start: 0.8418 (ttt-90) cc_final: 0.8093 (mtp180) REVERT: q 38 ASP cc_start: 0.8742 (p0) cc_final: 0.8413 (p0) REVERT: q 64 TYR cc_start: 0.8507 (t80) cc_final: 0.8227 (t80) REVERT: q 85 GLU cc_start: 0.7405 (mp0) cc_final: 0.7133 (mp0) REVERT: q 87 PHE cc_start: 0.8601 (t80) cc_final: 0.8119 (t80) REVERT: q 115 ASP cc_start: 0.7531 (p0) cc_final: 0.7163 (p0) REVERT: q 116 ASN cc_start: 0.8320 (m-40) cc_final: 0.8044 (m-40) REVERT: q 126 ILE cc_start: 0.8715 (pt) cc_final: 0.8413 (pt) REVERT: q 193 GLU cc_start: 0.7254 (tt0) cc_final: 0.7026 (tt0) REVERT: r 29 LYS cc_start: 0.8286 (tttt) cc_final: 0.7995 (ttpp) REVERT: r 30 THR cc_start: 0.8431 (p) cc_final: 0.7958 (t) REVERT: r 116 PHE cc_start: 0.8293 (t80) cc_final: 0.8004 (t80) REVERT: r 122 THR cc_start: 0.8992 (OUTLIER) cc_final: 0.8545 (p) REVERT: r 136 TYR cc_start: 0.8490 (m-80) cc_final: 0.8095 (m-80) REVERT: r 147 ARG cc_start: 0.8154 (mtm-85) cc_final: 0.7713 (mtm180) REVERT: s 57 THR cc_start: 0.8226 (t) cc_final: 0.7999 (t) REVERT: s 84 GLN cc_start: 0.8209 (mt0) cc_final: 0.7952 (mt0) REVERT: s 118 CYS cc_start: 0.8035 (m) cc_final: 0.7807 (m) REVERT: s 126 LYS cc_start: 0.8536 (mtmm) cc_final: 0.8191 (mtmm) REVERT: s 143 TYR cc_start: 0.8545 (t80) cc_final: 0.8258 (t80) REVERT: s 151 SER cc_start: 0.8084 (t) cc_final: 0.7322 (p) REVERT: s 155 MET cc_start: 0.7056 (mpp) cc_final: 0.6711 (mtp) REVERT: s 160 ASP cc_start: 0.6681 (m-30) cc_final: 0.6438 (m-30) REVERT: s 201 ASP cc_start: 0.7989 (t0) cc_final: 0.7755 (t0) REVERT: s 222 ASP cc_start: 0.7266 (t0) cc_final: 0.7032 (t70) REVERT: t 21 VAL cc_start: 0.8938 (t) cc_final: 0.8543 (p) REVERT: t 34 ARG cc_start: 0.8956 (ttm-80) cc_final: 0.8431 (ttm170) REVERT: t 39 TYR cc_start: 0.8344 (m-80) cc_final: 0.7989 (m-10) REVERT: t 45 ASP cc_start: 0.7371 (t70) cc_final: 0.6919 (t70) REVERT: t 115 VAL cc_start: 0.8474 (t) cc_final: 0.8220 (p) REVERT: t 191 SER cc_start: 0.8357 (p) cc_final: 0.8088 (p) REVERT: t 196 ASP cc_start: 0.7949 (t0) cc_final: 0.7377 (t0) REVERT: t 205 ILE cc_start: 0.8510 (OUTLIER) cc_final: 0.8151 (mt) REVERT: u 78 GLU cc_start: 0.8179 (tp30) cc_final: 0.7931 (tp30) REVERT: u 84 ASP cc_start: 0.7679 (t0) cc_final: 0.7360 (t0) REVERT: u 90 ASP cc_start: 0.7951 (t70) cc_final: 0.7742 (t0) REVERT: u 94 ASP cc_start: 0.7740 (t0) cc_final: 0.7180 (t0) REVERT: u 109 THR cc_start: 0.8457 (m) cc_final: 0.8254 (p) REVERT: u 120 ASN cc_start: 0.7789 (t0) cc_final: 0.7464 (t0) REVERT: u 124 ASN cc_start: 0.7735 (m110) cc_final: 0.7514 (m110) REVERT: u 143 MET cc_start: 0.8307 (ptm) cc_final: 0.8102 (ptm) REVERT: u 144 ILE cc_start: 0.8688 (OUTLIER) cc_final: 0.8416 (tt) REVERT: a 111 MET cc_start: 0.7867 (mmm) cc_final: 0.7537 (mtp) REVERT: a 119 TYR cc_start: 0.8492 (m-80) cc_final: 0.8188 (m-10) REVERT: a 209 LEU cc_start: 0.8734 (mt) cc_final: 0.8533 (mp) REVERT: a 224 TRP cc_start: 0.7988 (OUTLIER) cc_final: 0.6763 (t60) REVERT: b 97 MET cc_start: 0.7638 (ttm) cc_final: 0.7361 (ttm) REVERT: b 129 TYR cc_start: 0.8926 (m-80) cc_final: 0.8575 (m-80) REVERT: b 157 SER cc_start: 0.8719 (m) cc_final: 0.8164 (p) REVERT: b 202 ILE cc_start: 0.8672 (mt) cc_final: 0.8427 (mt) REVERT: b 204 ASN cc_start: 0.8148 (m-40) cc_final: 0.7889 (m-40) REVERT: c 30 VAL cc_start: 0.8423 (m) cc_final: 0.8126 (t) REVERT: c 38 ASP cc_start: 0.8206 (p0) cc_final: 0.7546 (p0) REVERT: c 124 ASP cc_start: 0.7343 (t0) cc_final: 0.7097 (t0) REVERT: c 126 ILE cc_start: 0.8550 (pt) cc_final: 0.8309 (pt) REVERT: c 135 PHE cc_start: 0.7797 (p90) cc_final: 0.7570 (p90) REVERT: c 152 MET cc_start: 0.8389 (mtp) cc_final: 0.8059 (mtp) REVERT: c 176 ARG cc_start: 0.8667 (mmm-85) cc_final: 0.8379 (mmt180) REVERT: c 196 GLU cc_start: 0.7572 (tt0) cc_final: 0.7143 (tt0) REVERT: c 202 ARG cc_start: 0.8094 (mtp85) cc_final: 0.7654 (mmm160) REVERT: c 203 MET cc_start: 0.8221 (mmm) cc_final: 0.7554 (mmm) REVERT: d 19 THR cc_start: 0.8534 (p) cc_final: 0.8106 (p) REVERT: d 34 LYS cc_start: 0.8179 (mttp) cc_final: 0.7610 (mttp) REVERT: d 39 ASP cc_start: 0.7607 (t0) cc_final: 0.7288 (t0) REVERT: d 94 LYS cc_start: 0.7457 (mptt) cc_final: 0.7240 (mptt) REVERT: d 122 THR cc_start: 0.8547 (p) cc_final: 0.8211 (p) REVERT: e 123 LEU cc_start: 0.8487 (OUTLIER) cc_final: 0.8284 (mt) REVERT: e 126 LYS cc_start: 0.8490 (ttmm) cc_final: 0.8273 (ttmm) REVERT: e 155 MET cc_start: 0.7847 (mtm) cc_final: 0.7602 (mtm) REVERT: f 32 ASP cc_start: 0.7586 (p0) cc_final: 0.7214 (p0) REVERT: f 94 MET cc_start: 0.7733 (tpp) cc_final: 0.7447 (tpt) REVERT: f 194 GLU cc_start: 0.7480 (mm-30) cc_final: 0.7066 (mm-30) REVERT: f 208 LEU cc_start: 0.8524 (OUTLIER) cc_final: 0.8297 (tp) REVERT: f 218 MET cc_start: 0.7835 (ttp) cc_final: 0.7518 (ttm) REVERT: g 75 ASP cc_start: 0.8085 (m-30) cc_final: 0.7843 (m-30) REVERT: g 93 TRP cc_start: 0.8909 (m100) cc_final: 0.8584 (m100) REVERT: g 94 ASP cc_start: 0.8058 (t0) cc_final: 0.7530 (t0) REVERT: g 120 ASN cc_start: 0.7469 (t0) cc_final: 0.7038 (t0) REVERT: g 178 ASP cc_start: 0.7966 (t0) cc_final: 0.7641 (t0) REVERT: g 184 GLU cc_start: 0.7768 (mt-10) cc_final: 0.7402 (mt-10) REVERT: h 14 THR cc_start: 0.8466 (p) cc_final: 0.8118 (p) REVERT: h 26 GLU cc_start: 0.7623 (mt-10) cc_final: 0.7378 (mt-10) REVERT: h 33 LYS cc_start: 0.8035 (mttt) cc_final: 0.7719 (ttmm) REVERT: h 46 ASP cc_start: 0.7506 (t70) cc_final: 0.7099 (t0) REVERT: h 62 ASP cc_start: 0.7572 (t0) cc_final: 0.7109 (t0) REVERT: h 81 THR cc_start: 0.8684 (m) cc_final: 0.8262 (p) REVERT: h 92 GLN cc_start: 0.7322 (OUTLIER) cc_final: 0.6852 (mp-120) REVERT: h 95 ARG cc_start: 0.8757 (mtt180) cc_final: 0.8556 (mtt180) REVERT: h 102 ARG cc_start: 0.8390 (ttp-170) cc_final: 0.8097 (ttp80) REVERT: h 143 ILE cc_start: 0.8579 (mm) cc_final: 0.8257 (mm) REVERT: h 172 ASP cc_start: 0.7008 (m-30) cc_final: 0.6806 (m-30) REVERT: h 174 GLU cc_start: 0.7533 (mp0) cc_final: 0.7098 (mp0) REVERT: h 186 ASP cc_start: 0.7894 (t0) cc_final: 0.7472 (t0) outliers start: 234 outliers final: 136 residues processed: 2009 average time/residue: 0.6901 time to fit residues: 2182.5689 Evaluate side-chains 1970 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 155 poor density : 1815 time to evaluate : 5.196 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 46 ILE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 122 THR Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 98 THR Chi-restraints excluded: chain j residue 102 GLN Chi-restraints excluded: chain j residue 141 LYS Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 193 LEU Chi-restraints excluded: chain j residue 199 THR Chi-restraints excluded: chain j residue 218 LEU Chi-restraints excluded: chain k residue 12 SER Chi-restraints excluded: chain k residue 29 LYS Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 92 CYS Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 149 THR Chi-restraints excluded: chain k residue 169 SER Chi-restraints excluded: chain k residue 172 GLU Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain l residue 78 MET Chi-restraints excluded: chain l residue 202 GLN Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain m residue 166 GLN Chi-restraints excluded: chain m residue 173 GLU Chi-restraints excluded: chain m residue 187 LEU Chi-restraints excluded: chain n residue 12 VAL Chi-restraints excluded: chain n residue 21 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 43 LYS Chi-restraints excluded: chain n residue 78 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 178 LYS Chi-restraints excluded: chain n residue 236 LYS Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 92 GLN Chi-restraints excluded: chain B residue 118 ILE Chi-restraints excluded: chain B residue 141 ILE Chi-restraints excluded: chain B residue 176 ILE Chi-restraints excluded: chain B residue 231 THR Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 39 LYS Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 132 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 197 SER Chi-restraints excluded: chain D residue 220 SER Chi-restraints excluded: chain D residue 239 GLU Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 154 THR Chi-restraints excluded: chain E residue 156 SER Chi-restraints excluded: chain E residue 222 GLU Chi-restraints excluded: chain F residue 38 ILE Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 54 ILE Chi-restraints excluded: chain F residue 58 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 187 LEU Chi-restraints excluded: chain F residue 195 ILE Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 38 LEU Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 74 ILE Chi-restraints excluded: chain G residue 154 PHE Chi-restraints excluded: chain X residue 54 ILE Chi-restraints excluded: chain X residue 81 LEU Chi-restraints excluded: chain o residue 33 THR Chi-restraints excluded: chain o residue 51 THR Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 133 ILE Chi-restraints excluded: chain o residue 136 GLN Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 48 GLN Chi-restraints excluded: chain p residue 65 VAL Chi-restraints excluded: chain p residue 75 TYR Chi-restraints excluded: chain p residue 92 GLU Chi-restraints excluded: chain p residue 98 VAL Chi-restraints excluded: chain p residue 100 SER Chi-restraints excluded: chain p residue 243 THR Chi-restraints excluded: chain q residue 37 THR Chi-restraints excluded: chain q residue 97 GLU Chi-restraints excluded: chain q residue 136 VAL Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 117 ILE Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain s residue 185 SER Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ILE Chi-restraints excluded: chain u residue 61 ILE Chi-restraints excluded: chain u residue 85 ASP Chi-restraints excluded: chain u residue 87 ILE Chi-restraints excluded: chain u residue 140 THR Chi-restraints excluded: chain u residue 144 ILE Chi-restraints excluded: chain u residue 149 GLN Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 37 VAL Chi-restraints excluded: chain a residue 48 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 69 SER Chi-restraints excluded: chain a residue 88 THR Chi-restraints excluded: chain a residue 117 ASP Chi-restraints excluded: chain a residue 224 TRP Chi-restraints excluded: chain b residue 116 ILE Chi-restraints excluded: chain b residue 122 LEU Chi-restraints excluded: chain b residue 177 PHE Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain c residue 151 SER Chi-restraints excluded: chain c residue 204 ASP Chi-restraints excluded: chain d residue 100 ASN Chi-restraints excluded: chain d residue 117 ILE Chi-restraints excluded: chain d residue 152 VAL Chi-restraints excluded: chain d residue 182 VAL Chi-restraints excluded: chain d residue 190 PHE Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 132 THR Chi-restraints excluded: chain e residue 152 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 169 VAL Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 158 GLN Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 208 LEU Chi-restraints excluded: chain g residue 55 VAL Chi-restraints excluded: chain g residue 140 THR Chi-restraints excluded: chain g residue 207 THR Chi-restraints excluded: chain g residue 208 GLU Chi-restraints excluded: chain h residue 58 ASP Chi-restraints excluded: chain h residue 61 LEU Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 92 GLN Chi-restraints excluded: chain h residue 111 VAL Chi-restraints excluded: chain h residue 126 THR Chi-restraints excluded: chain h residue 190 SER Chi-restraints excluded: chain h residue 206 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 614 random chunks: chunk 551 optimal weight: 2.9990 chunk 419 optimal weight: 3.9990 chunk 289 optimal weight: 0.3980 chunk 61 optimal weight: 0.8980 chunk 266 optimal weight: 3.9990 chunk 375 optimal weight: 2.9990 chunk 560 optimal weight: 0.0770 chunk 593 optimal weight: 0.5980 chunk 292 optimal weight: 0.0970 chunk 531 optimal weight: 0.0980 chunk 159 optimal weight: 4.9990 overall best weight: 0.2536 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: i 109 GLN i 207 ASN j 57 GLN ** j 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 123 GLN ** m 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 150 GLN ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 145 GLN ** D 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 23 GLN F 202 GLN G 111 GLN X 73 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 108 GLN ** q 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 86 ASN ** b 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 75 GLN c 168 GLN d 31 ASN ** d 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 84 GLN e 253 GLN f 82 GLN f 86 ASN ** f 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 64 HIS ** h 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 150 GLN h 221 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7622 moved from start: 0.4025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 49234 Z= 0.164 Angle : 0.558 10.792 66584 Z= 0.296 Chirality : 0.043 0.215 7456 Planarity : 0.004 0.082 8590 Dihedral : 4.797 58.531 6823 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 9.88 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.79 % Favored : 97.16 % Rotamer: Outliers : 4.13 % Allowed : 20.38 % Favored : 75.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.11), residues: 6200 helix: 1.84 (0.11), residues: 2334 sheet: -0.31 (0.13), residues: 1470 loop : -0.66 (0.13), residues: 2396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 159 HIS 0.007 0.001 HIS X 201 PHE 0.016 0.001 PHE g 176 TYR 0.033 0.001 TYR n 26 ARG 0.010 0.000 ARG j 4 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2025 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 1812 time to evaluate : 5.516 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 9 SER cc_start: 0.8680 (t) cc_final: 0.8322 (t) REVERT: i 11 THR cc_start: 0.8541 (m) cc_final: 0.8251 (m) REVERT: i 33 GLN cc_start: 0.7920 (mt0) cc_final: 0.7661 (mt0) REVERT: i 49 GLU cc_start: 0.7367 (pt0) cc_final: 0.6915 (pt0) REVERT: i 89 LYS cc_start: 0.8094 (mttm) cc_final: 0.7878 (mmtt) REVERT: i 95 GLU cc_start: 0.7700 (mm-30) cc_final: 0.7189 (mm-30) REVERT: i 119 GLN cc_start: 0.8657 (tm-30) cc_final: 0.8380 (tm-30) REVERT: i 147 TYR cc_start: 0.8846 (m-80) cc_final: 0.8324 (m-80) REVERT: i 159 LYS cc_start: 0.8339 (mttm) cc_final: 0.8065 (mmtm) REVERT: i 166 ASN cc_start: 0.8414 (t0) cc_final: 0.8107 (t0) REVERT: i 183 GLU cc_start: 0.7406 (mm-30) cc_final: 0.6908 (mm-30) REVERT: i 197 GLU cc_start: 0.7662 (OUTLIER) cc_final: 0.7316 (tm-30) REVERT: i 199 PHE cc_start: 0.7839 (t80) cc_final: 0.7135 (t80) REVERT: i 206 LYS cc_start: 0.7584 (mtpt) cc_final: 0.7244 (mtpt) REVERT: i 213 ILE cc_start: 0.8581 (mt) cc_final: 0.8322 (mt) REVERT: j 5 TYR cc_start: 0.8684 (m-10) cc_final: 0.8366 (m-80) REVERT: j 8 ARG cc_start: 0.7869 (mtt90) cc_final: 0.7348 (mtt90) REVERT: j 22 GLU cc_start: 0.7320 (mt-10) cc_final: 0.6995 (mt-10) REVERT: j 40 LYS cc_start: 0.8522 (ttpp) cc_final: 0.8102 (ttpp) REVERT: j 48 GLU cc_start: 0.7123 (tm-30) cc_final: 0.6871 (tm-30) REVERT: j 70 ASP cc_start: 0.7615 (m-30) cc_final: 0.7247 (m-30) REVERT: j 76 VAL cc_start: 0.8332 (OUTLIER) cc_final: 0.7900 (p) REVERT: j 91 ARG cc_start: 0.8816 (mtt180) cc_final: 0.8505 (mtt180) REVERT: j 93 GLN cc_start: 0.7534 (mt0) cc_final: 0.7310 (mt0) REVERT: j 102 GLN cc_start: 0.8366 (OUTLIER) cc_final: 0.8158 (mm-40) REVERT: j 109 GLN cc_start: 0.8182 (mt0) cc_final: 0.7793 (mt0) REVERT: j 130 PHE cc_start: 0.8840 (m-80) cc_final: 0.8568 (m-10) REVERT: j 156 TYR cc_start: 0.8278 (p90) cc_final: 0.8008 (p90) REVERT: j 160 LYS cc_start: 0.8173 (mttt) cc_final: 0.7715 (mttt) REVERT: j 162 THR cc_start: 0.8749 (t) cc_final: 0.8311 (m) REVERT: j 167 ASN cc_start: 0.8395 (t0) cc_final: 0.8086 (t0) REVERT: j 177 GLN cc_start: 0.7675 (mm-40) cc_final: 0.7204 (mm-40) REVERT: j 218 LEU cc_start: 0.8735 (OUTLIER) cc_final: 0.8459 (mt) REVERT: j 220 SER cc_start: 0.8978 (m) cc_final: 0.8663 (t) REVERT: j 223 VAL cc_start: 0.8872 (OUTLIER) cc_final: 0.8482 (m) REVERT: j 224 LYS cc_start: 0.6452 (mmtt) cc_final: 0.6139 (tptt) REVERT: j 238 THR cc_start: 0.8578 (t) cc_final: 0.8335 (p) REVERT: k 97 LEU cc_start: 0.8190 (mt) cc_final: 0.7960 (mm) REVERT: k 106 GLU cc_start: 0.7674 (tm-30) cc_final: 0.7238 (tm-30) REVERT: k 110 ARG cc_start: 0.8405 (ttp-110) cc_final: 0.8177 (ttp-170) REVERT: k 115 LEU cc_start: 0.7991 (tp) cc_final: 0.7680 (tt) REVERT: k 121 GLN cc_start: 0.8183 (tt0) cc_final: 0.7749 (tt0) REVERT: k 122 SER cc_start: 0.8886 (m) cc_final: 0.8355 (p) REVERT: k 137 PHE cc_start: 0.8377 (m-80) cc_final: 0.7918 (m-80) REVERT: k 152 SER cc_start: 0.8582 (t) cc_final: 0.8220 (p) REVERT: k 165 ARG cc_start: 0.7620 (ttp-170) cc_final: 0.7278 (ptt90) REVERT: k 176 LYS cc_start: 0.8193 (OUTLIER) cc_final: 0.7985 (mttt) REVERT: k 194 LEU cc_start: 0.8043 (mt) cc_final: 0.7759 (mp) REVERT: k 212 LYS cc_start: 0.8498 (tptp) cc_final: 0.8285 (tptp) REVERT: k 219 GLU cc_start: 0.7221 (pm20) cc_final: 0.6985 (pm20) REVERT: k 229 GLU cc_start: 0.8042 (tp30) cc_final: 0.7781 (tp30) REVERT: l 65 GLU cc_start: 0.7720 (pt0) cc_final: 0.7389 (pt0) REVERT: l 100 ARG cc_start: 0.8480 (mtt-85) cc_final: 0.7946 (mtt90) REVERT: l 125 GLU cc_start: 0.6222 (mt-10) cc_final: 0.5811 (mt-10) REVERT: l 131 MET cc_start: 0.6403 (mmt) cc_final: 0.6036 (mmt) REVERT: l 172 SER cc_start: 0.8427 (m) cc_final: 0.8112 (p) REVERT: l 221 THR cc_start: 0.8650 (p) cc_final: 0.8403 (p) REVERT: m 5 GLN cc_start: 0.7355 (tp40) cc_final: 0.6956 (tp40) REVERT: m 13 TRP cc_start: 0.8850 (m100) cc_final: 0.8089 (m100) REVERT: m 27 GLU cc_start: 0.7293 (mm-30) cc_final: 0.7035 (mm-30) REVERT: m 91 GLU cc_start: 0.6924 (mm-30) cc_final: 0.6596 (mm-30) REVERT: m 122 ARG cc_start: 0.8106 (mtm-85) cc_final: 0.7901 (mtt90) REVERT: m 137 LEU cc_start: 0.8501 (mm) cc_final: 0.8277 (mt) REVERT: m 155 GLU cc_start: 0.7121 (tt0) cc_final: 0.6753 (tt0) REVERT: m 194 SER cc_start: 0.8347 (m) cc_final: 0.7871 (p) REVERT: m 200 GLN cc_start: 0.8131 (mt0) cc_final: 0.7911 (mt0) REVERT: m 203 LYS cc_start: 0.7895 (pttp) cc_final: 0.7245 (tptp) REVERT: m 231 LEU cc_start: 0.8622 (tp) cc_final: 0.8316 (tt) REVERT: n 9 ASP cc_start: 0.8289 (p0) cc_final: 0.7662 (p0) REVERT: n 10 LEU cc_start: 0.8678 (mm) cc_final: 0.8070 (mp) REVERT: n 14 THR cc_start: 0.8745 (m) cc_final: 0.8460 (p) REVERT: n 25 GLU cc_start: 0.7524 (mt-10) cc_final: 0.6978 (mp0) REVERT: n 26 TYR cc_start: 0.7783 (m-10) cc_final: 0.7568 (m-80) REVERT: n 32 ASP cc_start: 0.7244 (m-30) cc_final: 0.6862 (m-30) REVERT: n 33 ASN cc_start: 0.8338 (t0) cc_final: 0.7900 (t0) REVERT: n 52 LYS cc_start: 0.8184 (ttpt) cc_final: 0.7872 (ttmt) REVERT: n 99 TYR cc_start: 0.8811 (t80) cc_final: 0.8486 (t80) REVERT: n 114 ASP cc_start: 0.7462 (m-30) cc_final: 0.6956 (m-30) REVERT: n 130 ARG cc_start: 0.8422 (ttp80) cc_final: 0.7730 (ttp80) REVERT: n 143 ARG cc_start: 0.7838 (ptt90) cc_final: 0.7282 (ptt90) REVERT: n 150 MET cc_start: 0.8132 (tmm) cc_final: 0.7887 (tmm) REVERT: n 159 ARG cc_start: 0.8207 (ttp80) cc_final: 0.7977 (ttp-110) REVERT: n 180 LYS cc_start: 0.8316 (mmtt) cc_final: 0.8095 (mmtp) REVERT: n 196 ILE cc_start: 0.8795 (mt) cc_final: 0.8508 (mm) REVERT: n 223 GLU cc_start: 0.6897 (mt-10) cc_final: 0.6604 (mt-10) REVERT: B 12 HIS cc_start: 0.7336 (m170) cc_final: 0.7098 (m-70) REVERT: B 19 GLU cc_start: 0.7976 (mp0) cc_final: 0.7717 (mp0) REVERT: B 29 PHE cc_start: 0.8341 (m-10) cc_final: 0.7973 (m-10) REVERT: B 32 VAL cc_start: 0.8469 (t) cc_final: 0.8268 (m) REVERT: B 122 SER cc_start: 0.7888 (m) cc_final: 0.7507 (p) REVERT: B 124 VAL cc_start: 0.8066 (t) cc_final: 0.7729 (t) REVERT: B 189 PHE cc_start: 0.8931 (m-80) cc_final: 0.8512 (m-80) REVERT: B 206 LEU cc_start: 0.8034 (mm) cc_final: 0.7817 (mt) REVERT: C 45 VAL cc_start: 0.8167 (p) cc_final: 0.7953 (t) REVERT: C 82 ASP cc_start: 0.8067 (m-30) cc_final: 0.7829 (m-30) REVERT: C 119 GLN cc_start: 0.8430 (tm-30) cc_final: 0.8154 (tm-30) REVERT: C 120 GLU cc_start: 0.7616 (tt0) cc_final: 0.7268 (tt0) REVERT: C 148 GLN cc_start: 0.8131 (tt0) cc_final: 0.7893 (tt0) REVERT: C 163 MET cc_start: 0.7389 (mtm) cc_final: 0.6903 (mtm) REVERT: C 166 ASN cc_start: 0.8248 (t0) cc_final: 0.7915 (t0) REVERT: D 15 GLU cc_start: 0.7898 (mm-30) cc_final: 0.7460 (mm-30) REVERT: D 19 TYR cc_start: 0.7204 (m-80) cc_final: 0.6730 (m-10) REVERT: D 28 ILE cc_start: 0.8298 (mt) cc_final: 0.8018 (mt) REVERT: D 41 ASP cc_start: 0.6735 (t70) cc_final: 0.6328 (t70) REVERT: D 48 GLU cc_start: 0.7941 (pp20) cc_final: 0.7650 (pp20) REVERT: D 49 LYS cc_start: 0.8430 (mttt) cc_final: 0.7834 (mtmm) REVERT: D 63 GLU cc_start: 0.7581 (tm-30) cc_final: 0.7347 (tm-30) REVERT: D 64 LYS cc_start: 0.8190 (tppt) cc_final: 0.7891 (tppt) REVERT: D 92 VAL cc_start: 0.8758 (t) cc_final: 0.8427 (p) REVERT: D 108 GLU cc_start: 0.7428 (tp30) cc_final: 0.6971 (tp30) REVERT: D 118 LYS cc_start: 0.8500 (mttm) cc_final: 0.8215 (mmmm) REVERT: D 143 TYR cc_start: 0.8374 (m-80) cc_final: 0.7786 (m-80) REVERT: D 149 MET cc_start: 0.7829 (tmm) cc_final: 0.7592 (tmm) REVERT: D 172 GLN cc_start: 0.8298 (tp40) cc_final: 0.8046 (mm-40) REVERT: D 176 LYS cc_start: 0.8201 (mttt) cc_final: 0.7947 (mttt) REVERT: D 208 GLU cc_start: 0.6912 (tp30) cc_final: 0.6483 (tp30) REVERT: D 209 LYS cc_start: 0.8231 (mttt) cc_final: 0.7751 (mttt) REVERT: D 210 LEU cc_start: 0.7822 (tt) cc_final: 0.7488 (tt) REVERT: D 239 GLU cc_start: 0.7503 (OUTLIER) cc_final: 0.7089 (mp0) REVERT: E 9 THR cc_start: 0.7944 (m) cc_final: 0.7645 (p) REVERT: E 21 GLU cc_start: 0.7542 (mt-10) cc_final: 0.7269 (mt-10) REVERT: E 24 LEU cc_start: 0.7486 (tp) cc_final: 0.7083 (tp) REVERT: E 85 ILE cc_start: 0.8266 (mm) cc_final: 0.7927 (mm) REVERT: E 95 HIS cc_start: 0.8448 (t-90) cc_final: 0.8202 (t-170) REVERT: E 131 SER cc_start: 0.8426 (m) cc_final: 0.7936 (t) REVERT: E 159 LYS cc_start: 0.8258 (mttt) cc_final: 0.7638 (mttm) REVERT: E 173 PHE cc_start: 0.8586 (t80) cc_final: 0.7923 (t80) REVERT: E 177 ASN cc_start: 0.8288 (m110) cc_final: 0.7744 (m-40) REVERT: E 178 TYR cc_start: 0.8430 (t80) cc_final: 0.8175 (t80) REVERT: E 179 LYS cc_start: 0.7925 (mttt) cc_final: 0.7712 (mttt) REVERT: F 25 GLU cc_start: 0.7756 (tp30) cc_final: 0.7276 (tp30) REVERT: F 64 VAL cc_start: 0.8193 (t) cc_final: 0.7847 (p) REVERT: F 69 GLU cc_start: 0.7207 (tt0) cc_final: 0.6925 (tt0) REVERT: F 100 ARG cc_start: 0.8033 (mtp180) cc_final: 0.7793 (mtt180) REVERT: F 125 GLU cc_start: 0.6749 (pt0) cc_final: 0.6312 (pt0) REVERT: F 129 GLU cc_start: 0.6697 (mp0) cc_final: 0.6331 (mp0) REVERT: F 181 GLU cc_start: 0.6913 (pt0) cc_final: 0.6551 (pt0) REVERT: F 191 GLU cc_start: 0.7571 (tm-30) cc_final: 0.7352 (tm-30) REVERT: F 195 ILE cc_start: 0.8872 (OUTLIER) cc_final: 0.8316 (mm) REVERT: G 6 TYR cc_start: 0.8774 (m-80) cc_final: 0.8534 (m-80) REVERT: G 39 ARG cc_start: 0.7931 (ptm-80) cc_final: 0.7477 (ptm160) REVERT: G 125 LYS cc_start: 0.6850 (mmmt) cc_final: 0.6343 (mtpt) REVERT: G 140 SER cc_start: 0.8431 (m) cc_final: 0.7962 (p) REVERT: G 157 GLN cc_start: 0.7722 (mm-40) cc_final: 0.7441 (mm-40) REVERT: G 171 TYR cc_start: 0.7712 (t80) cc_final: 0.7281 (t80) REVERT: X 9 ASP cc_start: 0.8481 (p0) cc_final: 0.8196 (p0) REVERT: X 52 LYS cc_start: 0.7865 (ttpt) cc_final: 0.7458 (tttt) REVERT: X 65 ARG cc_start: 0.6455 (OUTLIER) cc_final: 0.6142 (mmm-85) REVERT: X 76 MET cc_start: 0.7170 (ttm) cc_final: 0.6919 (ttm) REVERT: X 111 GLU cc_start: 0.7514 (tp30) cc_final: 0.7218 (tp30) REVERT: X 141 TYR cc_start: 0.8167 (t80) cc_final: 0.7849 (t80) REVERT: X 173 LYS cc_start: 0.8308 (mtmt) cc_final: 0.8070 (mttt) REVERT: X 188 GLU cc_start: 0.6530 (mt-10) cc_final: 0.6221 (mt-10) REVERT: X 215 TRP cc_start: 0.7347 (p-90) cc_final: 0.6972 (p-90) REVERT: X 226 LYS cc_start: 0.8250 (mttt) cc_final: 0.7704 (mttm) REVERT: X 234 GLU cc_start: 0.8277 (mt-10) cc_final: 0.8032 (mt-10) REVERT: o 41 ASN cc_start: 0.8342 (t0) cc_final: 0.8093 (t0) REVERT: o 51 THR cc_start: 0.8889 (OUTLIER) cc_final: 0.8624 (p) REVERT: o 59 SER cc_start: 0.8277 (t) cc_final: 0.7912 (p) REVERT: o 65 SER cc_start: 0.8628 (t) cc_final: 0.7966 (p) REVERT: o 98 LEU cc_start: 0.8530 (tt) cc_final: 0.8243 (tp) REVERT: o 147 TYR cc_start: 0.8285 (m-10) cc_final: 0.7863 (m-80) REVERT: o 154 GLN cc_start: 0.8325 (pp30) cc_final: 0.8047 (pp30) REVERT: o 156 TRP cc_start: 0.8362 (t-100) cc_final: 0.8109 (t-100) REVERT: o 193 ASN cc_start: 0.8371 (t0) cc_final: 0.8168 (t0) REVERT: o 200 ASN cc_start: 0.8531 (m-40) cc_final: 0.8274 (m-40) REVERT: p 65 VAL cc_start: 0.8811 (OUTLIER) cc_final: 0.8583 (p) REVERT: p 68 LYS cc_start: 0.8380 (mttt) cc_final: 0.7963 (mttt) REVERT: p 92 GLU cc_start: 0.7292 (OUTLIER) cc_final: 0.6699 (mp0) REVERT: p 101 GLN cc_start: 0.8791 (mt0) cc_final: 0.8449 (mt0) REVERT: p 165 THR cc_start: 0.8073 (p) cc_final: 0.7601 (m) REVERT: p 174 MET cc_start: 0.7622 (tpp) cc_final: 0.6837 (tpp) REVERT: p 182 ARG cc_start: 0.8584 (ptt-90) cc_final: 0.8309 (ptt-90) REVERT: p 204 ASN cc_start: 0.8223 (m-40) cc_final: 0.7735 (m110) REVERT: p 244 PHE cc_start: 0.8277 (m-80) cc_final: 0.7869 (m-80) REVERT: q 38 ASP cc_start: 0.8717 (p0) cc_final: 0.8410 (p0) REVERT: q 64 TYR cc_start: 0.8427 (t80) cc_final: 0.8218 (t80) REVERT: q 85 GLU cc_start: 0.7448 (mp0) cc_final: 0.7246 (mp0) REVERT: q 87 PHE cc_start: 0.8531 (t80) cc_final: 0.8073 (t80) REVERT: q 94 ILE cc_start: 0.9041 (pt) cc_final: 0.8739 (tp) REVERT: q 95 LEU cc_start: 0.8909 (mt) cc_final: 0.8672 (mp) REVERT: q 115 ASP cc_start: 0.7455 (p0) cc_final: 0.7039 (p0) REVERT: q 116 ASN cc_start: 0.8207 (m-40) cc_final: 0.8006 (m-40) REVERT: r 29 LYS cc_start: 0.8271 (tttt) cc_final: 0.7852 (ttpp) REVERT: r 30 THR cc_start: 0.8394 (p) cc_final: 0.7956 (t) REVERT: r 108 GLN cc_start: 0.7284 (mm-40) cc_final: 0.7056 (mm-40) REVERT: r 122 THR cc_start: 0.9024 (OUTLIER) cc_final: 0.8590 (p) REVERT: r 136 TYR cc_start: 0.8457 (m-80) cc_final: 0.8085 (m-80) REVERT: r 147 ARG cc_start: 0.8131 (mtm-85) cc_final: 0.7843 (mtm180) REVERT: s 57 THR cc_start: 0.8147 (t) cc_final: 0.7851 (t) REVERT: s 119 ARG cc_start: 0.9047 (tpt170) cc_final: 0.8712 (tpt170) REVERT: s 126 LYS cc_start: 0.8571 (mtmm) cc_final: 0.8269 (mtmm) REVERT: s 143 TYR cc_start: 0.8568 (t80) cc_final: 0.8345 (t80) REVERT: s 151 SER cc_start: 0.7973 (t) cc_final: 0.7247 (p) REVERT: s 155 MET cc_start: 0.6961 (mpp) cc_final: 0.6611 (mtp) REVERT: s 160 ASP cc_start: 0.6750 (m-30) cc_final: 0.6531 (m-30) REVERT: s 187 SER cc_start: 0.8644 (OUTLIER) cc_final: 0.8261 (t) REVERT: s 201 ASP cc_start: 0.7955 (t0) cc_final: 0.7708 (t0) REVERT: t 21 VAL cc_start: 0.8897 (t) cc_final: 0.8492 (p) REVERT: t 34 ARG cc_start: 0.8911 (ttm-80) cc_final: 0.8338 (ttm170) REVERT: t 39 TYR cc_start: 0.8351 (m-80) cc_final: 0.8018 (m-10) REVERT: t 44 ARG cc_start: 0.8460 (mtt-85) cc_final: 0.8236 (mtt-85) REVERT: t 45 ASP cc_start: 0.7395 (t70) cc_final: 0.6924 (t70) REVERT: t 115 VAL cc_start: 0.8450 (t) cc_final: 0.8219 (p) REVERT: t 191 SER cc_start: 0.8356 (p) cc_final: 0.8065 (p) REVERT: t 196 ASP cc_start: 0.7865 (t0) cc_final: 0.7328 (t0) REVERT: t 205 ILE cc_start: 0.8528 (OUTLIER) cc_final: 0.8156 (mt) REVERT: u 78 GLU cc_start: 0.8074 (tp30) cc_final: 0.7802 (tp30) REVERT: u 84 ASP cc_start: 0.7653 (t0) cc_final: 0.7340 (t0) REVERT: u 94 ASP cc_start: 0.7752 (t0) cc_final: 0.7191 (t0) REVERT: u 103 GLU cc_start: 0.8294 (mp0) cc_final: 0.7971 (mp0) REVERT: u 120 ASN cc_start: 0.7747 (t0) cc_final: 0.7390 (t0) REVERT: u 230 LYS cc_start: 0.8322 (mtpp) cc_final: 0.8033 (mtpp) REVERT: a 45 ASP cc_start: 0.7937 (t70) cc_final: 0.7724 (t0) REVERT: a 58 ARG cc_start: 0.8062 (mtm110) cc_final: 0.7792 (mtm110) REVERT: a 111 MET cc_start: 0.7824 (mmm) cc_final: 0.7496 (mtp) REVERT: a 149 TYR cc_start: 0.8455 (m-80) cc_final: 0.7889 (m-80) REVERT: b 129 TYR cc_start: 0.8934 (m-80) cc_final: 0.8569 (m-80) REVERT: b 157 SER cc_start: 0.8611 (m) cc_final: 0.7982 (p) REVERT: b 202 ILE cc_start: 0.8530 (mt) cc_final: 0.8236 (mt) REVERT: c 30 VAL cc_start: 0.8352 (m) cc_final: 0.8109 (t) REVERT: c 38 ASP cc_start: 0.8140 (p0) cc_final: 0.7633 (p0) REVERT: c 70 ARG cc_start: 0.8038 (ttm-80) cc_final: 0.7801 (ttm-80) REVERT: c 126 ILE cc_start: 0.8539 (pt) cc_final: 0.8321 (pt) REVERT: c 135 PHE cc_start: 0.7715 (p90) cc_final: 0.7487 (p90) REVERT: c 152 MET cc_start: 0.8335 (mtp) cc_final: 0.8012 (mtp) REVERT: c 164 GLU cc_start: 0.7941 (tp30) cc_final: 0.7577 (mm-30) REVERT: c 176 ARG cc_start: 0.8650 (mmm-85) cc_final: 0.8317 (mmt-90) REVERT: c 196 GLU cc_start: 0.7569 (tt0) cc_final: 0.7175 (tt0) REVERT: c 203 MET cc_start: 0.8161 (mmm) cc_final: 0.7527 (mmm) REVERT: d 18 ASP cc_start: 0.7325 (p0) cc_final: 0.6898 (p0) REVERT: d 34 LYS cc_start: 0.7988 (mttp) cc_final: 0.7476 (mttt) REVERT: d 122 THR cc_start: 0.8507 (p) cc_final: 0.8180 (p) REVERT: d 141 MET cc_start: 0.7823 (tpp) cc_final: 0.7614 (mmt) REVERT: d 142 MET cc_start: 0.7791 (mtt) cc_final: 0.7503 (mtm) REVERT: e 67 VAL cc_start: 0.8323 (OUTLIER) cc_final: 0.8098 (m) REVERT: e 112 ARG cc_start: 0.8327 (mtp85) cc_final: 0.8111 (mtp85) REVERT: e 140 ASN cc_start: 0.8133 (m110) cc_final: 0.7865 (m-40) REVERT: e 155 MET cc_start: 0.7731 (mtm) cc_final: 0.7502 (mtm) REVERT: e 253 GLN cc_start: 0.8351 (tt0) cc_final: 0.8065 (tt0) REVERT: f 32 ASP cc_start: 0.7613 (p0) cc_final: 0.7239 (p0) REVERT: f 37 THR cc_start: 0.7106 (OUTLIER) cc_final: 0.6838 (p) REVERT: f 63 PHE cc_start: 0.8645 (t80) cc_final: 0.8318 (t80) REVERT: f 75 ASP cc_start: 0.7653 (m-30) cc_final: 0.7398 (t0) REVERT: f 194 GLU cc_start: 0.7442 (mm-30) cc_final: 0.7057 (mm-30) REVERT: f 208 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.8160 (tp) REVERT: f 218 MET cc_start: 0.7782 (ttp) cc_final: 0.7444 (ttm) REVERT: g 57 ARG cc_start: 0.8708 (ttp-170) cc_final: 0.8254 (mtp180) REVERT: g 94 ASP cc_start: 0.8070 (t0) cc_final: 0.7597 (t0) REVERT: g 119 PHE cc_start: 0.8781 (m-10) cc_final: 0.8486 (m-80) REVERT: g 120 ASN cc_start: 0.7486 (t0) cc_final: 0.7046 (t0) REVERT: g 178 ASP cc_start: 0.7717 (t0) cc_final: 0.7461 (t0) REVERT: g 184 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7172 (mt-10) REVERT: g 189 VAL cc_start: 0.8749 (t) cc_final: 0.8538 (p) REVERT: h 14 THR cc_start: 0.8432 (p) cc_final: 0.8071 (p) REVERT: h 26 GLU cc_start: 0.7613 (mt-10) cc_final: 0.7254 (mt-10) REVERT: h 30 LYS cc_start: 0.8444 (tptt) cc_final: 0.7853 (tptt) REVERT: h 33 LYS cc_start: 0.8052 (mttt) cc_final: 0.7745 (ttmm) REVERT: h 46 ASP cc_start: 0.7506 (t70) cc_final: 0.7127 (t0) REVERT: h 62 ASP cc_start: 0.7514 (t0) cc_final: 0.7310 (t0) REVERT: h 81 THR cc_start: 0.8702 (m) cc_final: 0.8302 (p) REVERT: h 92 GLN cc_start: 0.7264 (OUTLIER) cc_final: 0.6798 (mp-120) REVERT: h 102 ARG cc_start: 0.8382 (ttp-170) cc_final: 0.8108 (ttp80) REVERT: h 172 ASP cc_start: 0.7021 (m-30) cc_final: 0.6798 (m-30) REVERT: h 186 ASP cc_start: 0.7891 (t0) cc_final: 0.7463 (t0) outliers start: 213 outliers final: 124 residues processed: 1908 average time/residue: 0.6701 time to fit residues: 2005.6870 Evaluate side-chains 1936 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 143 poor density : 1793 time to evaluate : 5.584 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 79 MET Chi-restraints excluded: chain i residue 197 GLU Chi-restraints excluded: chain j residue 35 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 98 THR Chi-restraints excluded: chain j residue 102 GLN Chi-restraints excluded: chain j residue 132 VAL Chi-restraints excluded: chain j residue 141 LYS Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 199 THR Chi-restraints excluded: chain j residue 211 GLU Chi-restraints excluded: chain j residue 218 LEU Chi-restraints excluded: chain j residue 223 VAL Chi-restraints excluded: chain j residue 237 LEU Chi-restraints excluded: chain k residue 12 SER Chi-restraints excluded: chain k residue 29 LYS Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain k residue 169 SER Chi-restraints excluded: chain k residue 172 GLU Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain l residue 202 GLN Chi-restraints excluded: chain m residue 4 ASN Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 77 LEU Chi-restraints excluded: chain m residue 78 THR Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 173 GLU Chi-restraints excluded: chain n residue 43 LYS Chi-restraints excluded: chain n residue 78 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 178 LYS Chi-restraints excluded: chain n residue 214 SER Chi-restraints excluded: chain n residue 236 LYS Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 92 GLN Chi-restraints excluded: chain B residue 150 GLN Chi-restraints excluded: chain C residue 39 LYS Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain D residue 35 ILE Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 46 ILE Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 239 GLU Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 156 SER Chi-restraints excluded: chain F residue 23 GLN Chi-restraints excluded: chain F residue 28 ILE Chi-restraints excluded: chain F residue 54 ILE Chi-restraints excluded: chain F residue 58 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 187 LEU Chi-restraints excluded: chain F residue 195 ILE Chi-restraints excluded: chain F residue 202 GLN Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 154 PHE Chi-restraints excluded: chain X residue 65 ARG Chi-restraints excluded: chain X residue 81 LEU Chi-restraints excluded: chain X residue 100 GLU Chi-restraints excluded: chain o residue 33 THR Chi-restraints excluded: chain o residue 51 THR Chi-restraints excluded: chain o residue 186 VAL Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 65 VAL Chi-restraints excluded: chain p residue 75 TYR Chi-restraints excluded: chain p residue 92 GLU Chi-restraints excluded: chain p residue 98 VAL Chi-restraints excluded: chain p residue 100 SER Chi-restraints excluded: chain p residue 124 SER Chi-restraints excluded: chain p residue 249 GLU Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 57 THR Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain s residue 187 SER Chi-restraints excluded: chain s residue 232 TYR Chi-restraints excluded: chain s residue 243 THR Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ILE Chi-restraints excluded: chain u residue 59 LYS Chi-restraints excluded: chain u residue 61 ILE Chi-restraints excluded: chain u residue 87 ILE Chi-restraints excluded: chain u residue 149 GLN Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 37 VAL Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 117 ASP Chi-restraints excluded: chain a residue 224 TRP Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 235 THR Chi-restraints excluded: chain b residue 258 LEU Chi-restraints excluded: chain c residue 20 ILE Chi-restraints excluded: chain c residue 24 SER Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain c residue 151 SER Chi-restraints excluded: chain c residue 179 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 63 ASN Chi-restraints excluded: chain d residue 100 ASN Chi-restraints excluded: chain d residue 152 VAL Chi-restraints excluded: chain d residue 182 VAL Chi-restraints excluded: chain e residue 67 VAL Chi-restraints excluded: chain e residue 132 THR Chi-restraints excluded: chain e residue 152 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 169 VAL Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 124 LYS Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 208 LEU Chi-restraints excluded: chain g residue 55 VAL Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 140 THR Chi-restraints excluded: chain g residue 195 ARG Chi-restraints excluded: chain g residue 208 GLU Chi-restraints excluded: chain h residue 22 LEU Chi-restraints excluded: chain h residue 40 ILE Chi-restraints excluded: chain h residue 61 LEU Chi-restraints excluded: chain h residue 79 LEU Chi-restraints excluded: chain h residue 92 GLN Chi-restraints excluded: chain h residue 111 VAL Chi-restraints excluded: chain h residue 126 THR Chi-restraints excluded: chain h residue 150 GLN Chi-restraints excluded: chain h residue 205 VAL Chi-restraints excluded: chain h residue 206 LEU Chi-restraints excluded: chain h residue 215 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 614 random chunks: chunk 494 optimal weight: 0.2980 chunk 336 optimal weight: 0.7980 chunk 8 optimal weight: 0.6980 chunk 441 optimal weight: 0.8980 chunk 244 optimal weight: 2.9990 chunk 506 optimal weight: 2.9990 chunk 410 optimal weight: 2.9990 chunk 0 optimal weight: 4.9990 chunk 303 optimal weight: 1.9990 chunk 532 optimal weight: 3.9990 chunk 149 optimal weight: 0.9990 overall best weight: 0.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: i 109 GLN j 102 GLN j 123 GLN k 116 GLN ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 169 ASN ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 31 GLN G 111 GLN X 73 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 84 GLN s 233 HIS t 71 GLN t 86 ASN a 49 GLN ** b 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 75 GLN c 116 ASN d 61 GLN ** d 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 194 GLN e 84 GLN g 124 ASN g 147 HIS ** h 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7669 moved from start: 0.4417 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 49234 Z= 0.248 Angle : 0.578 12.056 66584 Z= 0.306 Chirality : 0.044 0.182 7456 Planarity : 0.004 0.084 8590 Dihedral : 4.721 56.734 6820 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 10.61 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.21 % Favored : 96.74 % Rotamer: Outliers : 4.65 % Allowed : 21.26 % Favored : 74.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.11), residues: 6200 helix: 1.80 (0.11), residues: 2330 sheet: -0.26 (0.13), residues: 1504 loop : -0.63 (0.13), residues: 2366 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 159 HIS 0.008 0.001 HIS k 69 PHE 0.016 0.002 PHE d 116 TYR 0.032 0.002 TYR X 149 ARG 0.009 0.001 ARG u 81 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2058 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1818 time to evaluate : 5.586 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 9 SER cc_start: 0.8656 (t) cc_final: 0.8303 (t) REVERT: i 11 THR cc_start: 0.8554 (m) cc_final: 0.8263 (m) REVERT: i 33 GLN cc_start: 0.7968 (mt0) cc_final: 0.7736 (mt0) REVERT: i 49 GLU cc_start: 0.7442 (pt0) cc_final: 0.7067 (pt0) REVERT: i 89 LYS cc_start: 0.8042 (mttm) cc_final: 0.7734 (mmtt) REVERT: i 95 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7202 (mm-30) REVERT: i 147 TYR cc_start: 0.8880 (m-80) cc_final: 0.8545 (m-80) REVERT: i 159 LYS cc_start: 0.8469 (mttm) cc_final: 0.7906 (mmtt) REVERT: i 166 ASN cc_start: 0.8463 (t0) cc_final: 0.8164 (t0) REVERT: i 183 GLU cc_start: 0.7331 (mm-30) cc_final: 0.6819 (mm-30) REVERT: i 197 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.7370 (tm-30) REVERT: i 199 PHE cc_start: 0.7776 (t80) cc_final: 0.7014 (t80) REVERT: i 206 LYS cc_start: 0.7661 (mtpt) cc_final: 0.7346 (mtpt) REVERT: i 213 ILE cc_start: 0.8558 (mt) cc_final: 0.8298 (mt) REVERT: j 5 TYR cc_start: 0.8725 (m-80) cc_final: 0.8507 (m-80) REVERT: j 8 ARG cc_start: 0.7919 (mtt90) cc_final: 0.7461 (mtt90) REVERT: j 22 GLU cc_start: 0.7342 (mt-10) cc_final: 0.6986 (mt-10) REVERT: j 40 LYS cc_start: 0.8556 (ttpp) cc_final: 0.8207 (ttpp) REVERT: j 48 GLU cc_start: 0.7198 (tm-30) cc_final: 0.6930 (tm-30) REVERT: j 49 LYS cc_start: 0.8018 (mttp) cc_final: 0.7757 (mttp) REVERT: j 70 ASP cc_start: 0.7753 (m-30) cc_final: 0.7252 (m-30) REVERT: j 76 VAL cc_start: 0.8426 (OUTLIER) cc_final: 0.8063 (p) REVERT: j 91 ARG cc_start: 0.8848 (mtt180) cc_final: 0.8560 (mtt180) REVERT: j 93 GLN cc_start: 0.7563 (mt0) cc_final: 0.7342 (mt0) REVERT: j 102 GLN cc_start: 0.8765 (mm110) cc_final: 0.8543 (mm110) REVERT: j 109 GLN cc_start: 0.8235 (mt0) cc_final: 0.7893 (mt0) REVERT: j 156 TYR cc_start: 0.8364 (p90) cc_final: 0.8052 (p90) REVERT: j 160 LYS cc_start: 0.8290 (mttt) cc_final: 0.7780 (mttt) REVERT: j 162 THR cc_start: 0.8760 (t) cc_final: 0.8301 (m) REVERT: j 167 ASN cc_start: 0.8407 (t0) cc_final: 0.8090 (t0) REVERT: j 218 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8493 (mt) REVERT: j 220 SER cc_start: 0.9005 (m) cc_final: 0.8706 (t) REVERT: j 223 VAL cc_start: 0.8858 (t) cc_final: 0.8460 (m) REVERT: j 224 LYS cc_start: 0.6403 (mmtt) cc_final: 0.5941 (tptt) REVERT: j 238 THR cc_start: 0.8598 (t) cc_final: 0.8374 (p) REVERT: k 12 SER cc_start: 0.8659 (OUTLIER) cc_final: 0.8150 (p) REVERT: k 69 HIS cc_start: 0.6390 (t-170) cc_final: 0.6178 (t-90) REVERT: k 78 LYS cc_start: 0.8171 (OUTLIER) cc_final: 0.7935 (mmtp) REVERT: k 97 LEU cc_start: 0.8281 (mt) cc_final: 0.8029 (mm) REVERT: k 106 GLU cc_start: 0.7726 (tm-30) cc_final: 0.7288 (tm-30) REVERT: k 110 ARG cc_start: 0.8426 (ttp-110) cc_final: 0.8133 (ttp-170) REVERT: k 115 LEU cc_start: 0.8088 (tp) cc_final: 0.7723 (tt) REVERT: k 121 GLN cc_start: 0.8089 (tt0) cc_final: 0.7610 (tt0) REVERT: k 122 SER cc_start: 0.8841 (m) cc_final: 0.8288 (p) REVERT: k 137 PHE cc_start: 0.8386 (m-80) cc_final: 0.7492 (m-80) REVERT: k 152 SER cc_start: 0.8662 (t) cc_final: 0.8262 (p) REVERT: k 155 PHE cc_start: 0.8725 (p90) cc_final: 0.8185 (p90) REVERT: k 165 ARG cc_start: 0.7706 (ttp-170) cc_final: 0.7496 (ttp-170) REVERT: k 176 LYS cc_start: 0.8199 (OUTLIER) cc_final: 0.7989 (mttt) REVERT: k 179 LYS cc_start: 0.7786 (OUTLIER) cc_final: 0.7586 (mptt) REVERT: k 194 LEU cc_start: 0.8170 (mt) cc_final: 0.7898 (mm) REVERT: k 219 GLU cc_start: 0.7244 (pm20) cc_final: 0.7023 (pm20) REVERT: k 229 GLU cc_start: 0.8055 (tp30) cc_final: 0.7440 (tm-30) REVERT: k 231 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7563 (mt-10) REVERT: l 20 ARG cc_start: 0.8083 (mtp180) cc_final: 0.7790 (mtp180) REVERT: l 65 GLU cc_start: 0.7834 (pt0) cc_final: 0.7472 (pt0) REVERT: l 72 ASP cc_start: 0.7965 (t0) cc_final: 0.7459 (t0) REVERT: l 100 ARG cc_start: 0.8620 (mtt-85) cc_final: 0.8103 (mtt90) REVERT: l 125 GLU cc_start: 0.6399 (mt-10) cc_final: 0.5996 (mt-10) REVERT: l 131 MET cc_start: 0.6488 (mmt) cc_final: 0.6240 (mmt) REVERT: l 161 TRP cc_start: 0.7452 (p90) cc_final: 0.7031 (p90) REVERT: l 172 SER cc_start: 0.8426 (m) cc_final: 0.8124 (p) REVERT: l 178 SER cc_start: 0.8814 (t) cc_final: 0.8451 (m) REVERT: l 219 SER cc_start: 0.8170 (OUTLIER) cc_final: 0.7633 (m) REVERT: l 221 THR cc_start: 0.8657 (p) cc_final: 0.8404 (p) REVERT: m 5 GLN cc_start: 0.7490 (tp40) cc_final: 0.7033 (tp40) REVERT: m 6 TYR cc_start: 0.8593 (m-10) cc_final: 0.8262 (m-10) REVERT: m 27 GLU cc_start: 0.7294 (mm-30) cc_final: 0.6987 (mm-30) REVERT: m 67 ASP cc_start: 0.7218 (p0) cc_final: 0.6950 (p0) REVERT: m 68 ASP cc_start: 0.8204 (OUTLIER) cc_final: 0.7818 (t0) REVERT: m 91 GLU cc_start: 0.7119 (mm-30) cc_final: 0.6706 (mm-30) REVERT: m 122 ARG cc_start: 0.8148 (mtm-85) cc_final: 0.7938 (mtt90) REVERT: m 194 SER cc_start: 0.8365 (m) cc_final: 0.7896 (p) REVERT: m 200 GLN cc_start: 0.8174 (mt0) cc_final: 0.7973 (mt0) REVERT: m 231 LEU cc_start: 0.8738 (tp) cc_final: 0.8474 (tt) REVERT: n 9 ASP cc_start: 0.8142 (p0) cc_final: 0.7609 (p0) REVERT: n 10 LEU cc_start: 0.8690 (mm) cc_final: 0.8145 (mp) REVERT: n 14 THR cc_start: 0.8807 (m) cc_final: 0.8496 (p) REVERT: n 25 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7008 (mp0) REVERT: n 32 ASP cc_start: 0.7416 (m-30) cc_final: 0.7023 (m-30) REVERT: n 33 ASN cc_start: 0.8355 (t0) cc_final: 0.7879 (t0) REVERT: n 52 LYS cc_start: 0.8271 (ttpt) cc_final: 0.7911 (ttmm) REVERT: n 99 TYR cc_start: 0.8935 (t80) cc_final: 0.8525 (t80) REVERT: n 100 GLU cc_start: 0.7538 (tp30) cc_final: 0.7064 (tp30) REVERT: n 114 ASP cc_start: 0.7546 (m-30) cc_final: 0.7056 (m-30) REVERT: n 130 ARG cc_start: 0.8473 (ttp80) cc_final: 0.7624 (ttp80) REVERT: n 143 ARG cc_start: 0.7922 (ptt90) cc_final: 0.7314 (ptt90) REVERT: n 150 MET cc_start: 0.8110 (tmm) cc_final: 0.7873 (tmm) REVERT: n 177 GLU cc_start: 0.7656 (mt-10) cc_final: 0.7328 (mt-10) REVERT: n 180 LYS cc_start: 0.8336 (mmtt) cc_final: 0.8113 (mmtp) REVERT: n 188 GLU cc_start: 0.8760 (mt-10) cc_final: 0.8554 (mt-10) REVERT: n 196 ILE cc_start: 0.8813 (mt) cc_final: 0.8519 (mm) REVERT: n 223 GLU cc_start: 0.6960 (mt-10) cc_final: 0.6666 (mt-10) REVERT: B 19 GLU cc_start: 0.8008 (mp0) cc_final: 0.7796 (mp0) REVERT: B 32 VAL cc_start: 0.8509 (t) cc_final: 0.8291 (m) REVERT: B 102 ARG cc_start: 0.8289 (ttp-110) cc_final: 0.8026 (ttm-80) REVERT: B 122 SER cc_start: 0.7946 (m) cc_final: 0.7594 (p) REVERT: B 124 VAL cc_start: 0.8137 (t) cc_final: 0.7828 (t) REVERT: B 153 LYS cc_start: 0.7991 (tttp) cc_final: 0.7777 (tttm) REVERT: B 189 PHE cc_start: 0.8927 (m-80) cc_final: 0.8572 (m-80) REVERT: C 45 VAL cc_start: 0.8243 (p) cc_final: 0.8040 (t) REVERT: C 119 GLN cc_start: 0.8405 (tm-30) cc_final: 0.8124 (tm-30) REVERT: C 120 GLU cc_start: 0.7631 (tt0) cc_final: 0.7280 (tt0) REVERT: C 163 MET cc_start: 0.7450 (mtm) cc_final: 0.7022 (mtm) REVERT: C 166 ASN cc_start: 0.8353 (t0) cc_final: 0.8081 (t0) REVERT: D 15 GLU cc_start: 0.7925 (mm-30) cc_final: 0.7472 (mm-30) REVERT: D 19 TYR cc_start: 0.7151 (m-80) cc_final: 0.6601 (m-80) REVERT: D 28 ILE cc_start: 0.8415 (mt) cc_final: 0.8130 (mt) REVERT: D 41 ASP cc_start: 0.6779 (t70) cc_final: 0.6377 (t70) REVERT: D 48 GLU cc_start: 0.7928 (pp20) cc_final: 0.7679 (pp20) REVERT: D 49 LYS cc_start: 0.8496 (mttt) cc_final: 0.7928 (mtmm) REVERT: D 92 VAL cc_start: 0.8771 (t) cc_final: 0.8475 (p) REVERT: D 108 GLU cc_start: 0.7606 (tp30) cc_final: 0.7217 (tp30) REVERT: D 143 TYR cc_start: 0.8417 (m-80) cc_final: 0.8171 (m-80) REVERT: D 172 GLN cc_start: 0.8320 (tp40) cc_final: 0.8078 (mm-40) REVERT: D 176 LYS cc_start: 0.8204 (mttt) cc_final: 0.7975 (mttt) REVERT: D 208 GLU cc_start: 0.6941 (tp30) cc_final: 0.6657 (tp30) REVERT: D 209 LYS cc_start: 0.8251 (mttt) cc_final: 0.7784 (mttt) REVERT: D 210 LEU cc_start: 0.7797 (tt) cc_final: 0.7511 (tt) REVERT: D 239 GLU cc_start: 0.7513 (OUTLIER) cc_final: 0.7084 (mp0) REVERT: E 9 THR cc_start: 0.7928 (m) cc_final: 0.7573 (p) REVERT: E 21 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7361 (mt-10) REVERT: E 85 ILE cc_start: 0.8250 (mm) cc_final: 0.7969 (mm) REVERT: E 100 GLU cc_start: 0.7208 (tt0) cc_final: 0.6912 (tt0) REVERT: E 101 ASP cc_start: 0.7865 (m-30) cc_final: 0.7465 (m-30) REVERT: E 131 SER cc_start: 0.8493 (m) cc_final: 0.7971 (t) REVERT: E 159 LYS cc_start: 0.8405 (mttt) cc_final: 0.7827 (mttm) REVERT: E 171 ARG cc_start: 0.7695 (ttm-80) cc_final: 0.7437 (ttm-80) REVERT: E 177 ASN cc_start: 0.8379 (m110) cc_final: 0.8032 (m-40) REVERT: E 178 TYR cc_start: 0.8528 (t80) cc_final: 0.8247 (t80) REVERT: E 206 GLU cc_start: 0.7051 (tp30) cc_final: 0.6838 (tp30) REVERT: E 212 LYS cc_start: 0.8020 (mttm) cc_final: 0.7734 (tttm) REVERT: F 23 GLN cc_start: 0.8382 (OUTLIER) cc_final: 0.8058 (mm110) REVERT: F 25 GLU cc_start: 0.7723 (tp30) cc_final: 0.7340 (tp30) REVERT: F 64 VAL cc_start: 0.8225 (t) cc_final: 0.7919 (p) REVERT: F 69 GLU cc_start: 0.7335 (tt0) cc_final: 0.6866 (tt0) REVERT: F 73 HIS cc_start: 0.8606 (OUTLIER) cc_final: 0.7857 (p90) REVERT: F 125 GLU cc_start: 0.6788 (pt0) cc_final: 0.6343 (pt0) REVERT: F 129 GLU cc_start: 0.6708 (mp0) cc_final: 0.6347 (mp0) REVERT: F 164 SER cc_start: 0.8644 (m) cc_final: 0.8326 (m) REVERT: F 181 GLU cc_start: 0.7020 (pt0) cc_final: 0.6792 (pt0) REVERT: F 191 GLU cc_start: 0.7629 (tm-30) cc_final: 0.7374 (tm-30) REVERT: G 27 GLU cc_start: 0.7001 (mm-30) cc_final: 0.6391 (tm-30) REVERT: G 31 GLN cc_start: 0.8246 (mm-40) cc_final: 0.7901 (mm110) REVERT: G 39 ARG cc_start: 0.7988 (ptm-80) cc_final: 0.7525 (ptm160) REVERT: G 62 LYS cc_start: 0.7685 (mttp) cc_final: 0.7442 (mttp) REVERT: G 108 LEU cc_start: 0.8232 (tp) cc_final: 0.7961 (tt) REVERT: G 125 LYS cc_start: 0.7011 (mmmt) cc_final: 0.6489 (mtpt) REVERT: G 140 SER cc_start: 0.8592 (m) cc_final: 0.8106 (p) REVERT: G 171 TYR cc_start: 0.7845 (t80) cc_final: 0.7373 (t80) REVERT: X 9 ASP cc_start: 0.8520 (p0) cc_final: 0.8294 (p0) REVERT: X 43 LYS cc_start: 0.7716 (tttt) cc_final: 0.7215 (tttt) REVERT: X 52 LYS cc_start: 0.7944 (ttpt) cc_final: 0.7502 (tttt) REVERT: X 53 LEU cc_start: 0.8295 (pt) cc_final: 0.8087 (mp) REVERT: X 65 ARG cc_start: 0.6502 (mtm-85) cc_final: 0.6137 (mmm-85) REVERT: X 141 TYR cc_start: 0.8219 (t80) cc_final: 0.7866 (t80) REVERT: X 150 MET cc_start: 0.7585 (tmm) cc_final: 0.6977 (tmm) REVERT: X 173 LYS cc_start: 0.8287 (mtmt) cc_final: 0.8071 (mttt) REVERT: X 188 GLU cc_start: 0.6698 (mt-10) cc_final: 0.5928 (mt-10) REVERT: X 215 TRP cc_start: 0.7444 (p-90) cc_final: 0.6907 (p-90) REVERT: X 226 LYS cc_start: 0.8303 (mttt) cc_final: 0.7766 (mttm) REVERT: o 41 ASN cc_start: 0.8357 (t0) cc_final: 0.8143 (t0) REVERT: o 51 THR cc_start: 0.8893 (OUTLIER) cc_final: 0.8682 (p) REVERT: o 59 SER cc_start: 0.8308 (t) cc_final: 0.7934 (p) REVERT: o 65 SER cc_start: 0.8677 (t) cc_final: 0.8004 (p) REVERT: o 98 LEU cc_start: 0.8444 (tt) cc_final: 0.8210 (tp) REVERT: o 133 ILE cc_start: 0.8517 (OUTLIER) cc_final: 0.8110 (mp) REVERT: o 147 TYR cc_start: 0.8301 (m-10) cc_final: 0.7827 (m-80) REVERT: o 200 ASN cc_start: 0.8558 (m-40) cc_final: 0.8282 (m-40) REVERT: p 57 THR cc_start: 0.8534 (p) cc_final: 0.8130 (p) REVERT: p 65 VAL cc_start: 0.8933 (OUTLIER) cc_final: 0.8715 (p) REVERT: p 68 LYS cc_start: 0.8545 (mttt) cc_final: 0.7801 (mttt) REVERT: p 101 GLN cc_start: 0.8796 (mt0) cc_final: 0.8469 (mt0) REVERT: p 165 THR cc_start: 0.8120 (p) cc_final: 0.7693 (m) REVERT: p 174 MET cc_start: 0.7750 (tpp) cc_final: 0.6911 (tpp) REVERT: p 204 ASN cc_start: 0.8304 (m-40) cc_final: 0.7943 (m110) REVERT: q 38 ASP cc_start: 0.8580 (p0) cc_final: 0.8327 (p0) REVERT: q 64 TYR cc_start: 0.8632 (t80) cc_final: 0.8354 (t80) REVERT: q 66 ARG cc_start: 0.8055 (ttm-80) cc_final: 0.7465 (mtm-85) REVERT: q 87 PHE cc_start: 0.8560 (t80) cc_final: 0.8077 (t80) REVERT: q 94 ILE cc_start: 0.9003 (pt) cc_final: 0.8661 (tp) REVERT: q 95 LEU cc_start: 0.8935 (mt) cc_final: 0.8715 (mp) REVERT: q 115 ASP cc_start: 0.7463 (p0) cc_final: 0.7024 (p0) REVERT: q 116 ASN cc_start: 0.8313 (m-40) cc_final: 0.8068 (m-40) REVERT: r 29 LYS cc_start: 0.8453 (tttt) cc_final: 0.8117 (ttpp) REVERT: r 30 THR cc_start: 0.8444 (p) cc_final: 0.8009 (t) REVERT: r 108 GLN cc_start: 0.7306 (mm-40) cc_final: 0.7053 (mm-40) REVERT: r 122 THR cc_start: 0.8996 (OUTLIER) cc_final: 0.8562 (p) REVERT: r 147 ARG cc_start: 0.8247 (mtm-85) cc_final: 0.7815 (mtm180) REVERT: s 57 THR cc_start: 0.8274 (t) cc_final: 0.8016 (t) REVERT: s 119 ARG cc_start: 0.9107 (tpt170) cc_final: 0.8688 (tpt170) REVERT: s 126 LYS cc_start: 0.8629 (mtmm) cc_final: 0.8339 (mtmm) REVERT: s 143 TYR cc_start: 0.8623 (t80) cc_final: 0.8342 (t80) REVERT: s 151 SER cc_start: 0.8047 (t) cc_final: 0.7384 (p) REVERT: s 155 MET cc_start: 0.7007 (mpp) cc_final: 0.6724 (mtp) REVERT: t 21 VAL cc_start: 0.8901 (t) cc_final: 0.8475 (p) REVERT: t 34 ARG cc_start: 0.8883 (ttm-80) cc_final: 0.8338 (ttm170) REVERT: t 39 TYR cc_start: 0.8368 (m-80) cc_final: 0.8027 (m-10) REVERT: t 45 ASP cc_start: 0.7382 (t70) cc_final: 0.6892 (t70) REVERT: t 115 VAL cc_start: 0.8488 (t) cc_final: 0.8247 (p) REVERT: t 129 THR cc_start: 0.8523 (OUTLIER) cc_final: 0.8161 (m) REVERT: t 191 SER cc_start: 0.8393 (p) cc_final: 0.8160 (p) REVERT: t 196 ASP cc_start: 0.7873 (t0) cc_final: 0.7258 (t0) REVERT: t 205 ILE cc_start: 0.8502 (OUTLIER) cc_final: 0.8143 (mt) REVERT: u 22 VAL cc_start: 0.8977 (OUTLIER) cc_final: 0.8775 (m) REVERT: u 78 GLU cc_start: 0.8114 (tp30) cc_final: 0.7771 (tp30) REVERT: u 94 ASP cc_start: 0.7804 (t0) cc_final: 0.7287 (t0) REVERT: u 120 ASN cc_start: 0.7743 (t0) cc_final: 0.7377 (t0) REVERT: u 230 LYS cc_start: 0.8376 (mtpp) cc_final: 0.8078 (mtpp) REVERT: a 111 MET cc_start: 0.7906 (mmm) cc_final: 0.7633 (mtp) REVERT: a 119 TYR cc_start: 0.8587 (m-80) cc_final: 0.8023 (m-10) REVERT: a 149 TYR cc_start: 0.8602 (m-80) cc_final: 0.7975 (m-80) REVERT: b 76 MET cc_start: 0.7213 (mtt) cc_final: 0.6982 (mtt) REVERT: b 157 SER cc_start: 0.8574 (m) cc_final: 0.7917 (p) REVERT: b 202 ILE cc_start: 0.8589 (mt) cc_final: 0.8356 (mt) REVERT: c 30 VAL cc_start: 0.8387 (m) cc_final: 0.8145 (t) REVERT: c 38 ASP cc_start: 0.8202 (p0) cc_final: 0.7571 (p0) REVERT: c 42 ILE cc_start: 0.8622 (mm) cc_final: 0.8420 (mm) REVERT: c 70 ARG cc_start: 0.8089 (ttm-80) cc_final: 0.7838 (ttm-80) REVERT: c 126 ILE cc_start: 0.8665 (pt) cc_final: 0.8451 (pt) REVERT: c 152 MET cc_start: 0.8305 (mtp) cc_final: 0.7999 (mtp) REVERT: c 176 ARG cc_start: 0.8738 (mmm-85) cc_final: 0.8399 (mmt180) REVERT: c 196 GLU cc_start: 0.7484 (tt0) cc_final: 0.7076 (tt0) REVERT: c 203 MET cc_start: 0.8182 (mmm) cc_final: 0.7505 (mmm) REVERT: d 19 THR cc_start: 0.8185 (p) cc_final: 0.7797 (p) REVERT: d 31 ASN cc_start: 0.7845 (m-40) cc_final: 0.7639 (m110) REVERT: d 39 ASP cc_start: 0.7533 (t0) cc_final: 0.7282 (t0) REVERT: d 40 SER cc_start: 0.8654 (p) cc_final: 0.8247 (p) REVERT: d 95 ASN cc_start: 0.8332 (p0) cc_final: 0.8124 (p0) REVERT: d 122 THR cc_start: 0.8534 (p) cc_final: 0.8197 (p) REVERT: e 81 ILE cc_start: 0.8374 (mm) cc_final: 0.8155 (mt) REVERT: e 117 LYS cc_start: 0.9069 (mmtp) cc_final: 0.8864 (mmtm) REVERT: e 155 MET cc_start: 0.7810 (mtm) cc_final: 0.7594 (mtm) REVERT: f 32 ASP cc_start: 0.7567 (p0) cc_final: 0.7253 (p0) REVERT: f 37 THR cc_start: 0.7149 (OUTLIER) cc_final: 0.6885 (p) REVERT: f 63 PHE cc_start: 0.8676 (t80) cc_final: 0.8462 (t80) REVERT: f 158 GLN cc_start: 0.7862 (OUTLIER) cc_final: 0.7467 (mp10) REVERT: f 182 ILE cc_start: 0.8824 (mm) cc_final: 0.8477 (mm) REVERT: f 194 GLU cc_start: 0.7515 (mm-30) cc_final: 0.7016 (mm-30) REVERT: f 196 ASP cc_start: 0.7441 (t0) cc_final: 0.6979 (t0) REVERT: f 208 LEU cc_start: 0.8454 (OUTLIER) cc_final: 0.8188 (tp) REVERT: f 218 MET cc_start: 0.7813 (ttp) cc_final: 0.7510 (ttm) REVERT: g 57 ARG cc_start: 0.8619 (ttp-170) cc_final: 0.8212 (mtp180) REVERT: g 94 ASP cc_start: 0.8169 (t0) cc_final: 0.7657 (t0) REVERT: g 119 PHE cc_start: 0.8817 (m-10) cc_final: 0.8501 (m-80) REVERT: g 120 ASN cc_start: 0.7570 (t0) cc_final: 0.7202 (t0) REVERT: g 178 ASP cc_start: 0.7736 (t0) cc_final: 0.7469 (t0) REVERT: g 184 GLU cc_start: 0.7729 (mt-10) cc_final: 0.7417 (mt-10) REVERT: h 14 THR cc_start: 0.8531 (p) cc_final: 0.8153 (p) REVERT: h 26 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7179 (mt-10) REVERT: h 30 LYS cc_start: 0.8377 (tptt) cc_final: 0.7756 (tptt) REVERT: h 33 LYS cc_start: 0.8063 (mttt) cc_final: 0.7685 (ttmm) REVERT: h 46 ASP cc_start: 0.7790 (t70) cc_final: 0.7358 (t0) REVERT: h 62 ASP cc_start: 0.7619 (t0) cc_final: 0.7129 (t0) REVERT: h 92 GLN cc_start: 0.7329 (OUTLIER) cc_final: 0.6847 (mp-120) REVERT: h 102 ARG cc_start: 0.8442 (ttp-170) cc_final: 0.8144 (ttp80) REVERT: h 144 ASP cc_start: 0.7845 (OUTLIER) cc_final: 0.7630 (m-30) REVERT: h 150 GLN cc_start: 0.8261 (OUTLIER) cc_final: 0.8046 (mm-40) REVERT: h 172 ASP cc_start: 0.7054 (m-30) cc_final: 0.6817 (m-30) REVERT: h 186 ASP cc_start: 0.8010 (t0) cc_final: 0.7583 (t0) outliers start: 240 outliers final: 161 residues processed: 1934 average time/residue: 0.6869 time to fit residues: 2096.0648 Evaluate side-chains 1962 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 1776 time to evaluate : 5.421 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 8 PHE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 79 MET Chi-restraints excluded: chain i residue 197 GLU Chi-restraints excluded: chain i residue 221 VAL Chi-restraints excluded: chain j residue 35 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 98 THR Chi-restraints excluded: chain j residue 132 VAL Chi-restraints excluded: chain j residue 169 GLN Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 199 THR Chi-restraints excluded: chain j residue 211 GLU Chi-restraints excluded: chain j residue 218 LEU Chi-restraints excluded: chain j residue 237 LEU Chi-restraints excluded: chain k residue 12 SER Chi-restraints excluded: chain k residue 29 LYS Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 78 LYS Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 96 LYS Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain k residue 149 THR Chi-restraints excluded: chain k residue 169 SER Chi-restraints excluded: chain k residue 172 GLU Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 179 LYS Chi-restraints excluded: chain l residue 188 SER Chi-restraints excluded: chain l residue 202 GLN Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 68 ASP Chi-restraints excluded: chain m residue 77 LEU Chi-restraints excluded: chain m residue 78 THR Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 173 GLU Chi-restraints excluded: chain n residue 12 VAL Chi-restraints excluded: chain n residue 21 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 43 LYS Chi-restraints excluded: chain n residue 69 SER Chi-restraints excluded: chain n residue 78 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 178 LYS Chi-restraints excluded: chain n residue 236 LYS Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 92 GLN Chi-restraints excluded: chain B residue 150 GLN Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 215 ILE Chi-restraints excluded: chain B residue 231 THR Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 39 LYS Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 132 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain D residue 35 ILE Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 46 ILE Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 220 SER Chi-restraints excluded: chain D residue 239 GLU Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 156 SER Chi-restraints excluded: chain F residue 23 GLN Chi-restraints excluded: chain F residue 54 ILE Chi-restraints excluded: chain F residue 73 HIS Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 187 LEU Chi-restraints excluded: chain F residue 195 ILE Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 200 LEU Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 208 LEU Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 154 PHE Chi-restraints excluded: chain G residue 187 LEU Chi-restraints excluded: chain X residue 54 ILE Chi-restraints excluded: chain X residue 100 GLU Chi-restraints excluded: chain X residue 169 LYS Chi-restraints excluded: chain o residue 33 THR Chi-restraints excluded: chain o residue 48 THR Chi-restraints excluded: chain o residue 51 THR Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 133 ILE Chi-restraints excluded: chain o residue 186 VAL Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 65 VAL Chi-restraints excluded: chain p residue 92 GLU Chi-restraints excluded: chain p residue 98 VAL Chi-restraints excluded: chain p residue 100 SER Chi-restraints excluded: chain p residue 102 LEU Chi-restraints excluded: chain p residue 249 GLU Chi-restraints excluded: chain q residue 37 THR Chi-restraints excluded: chain q residue 51 ILE Chi-restraints excluded: chain q residue 136 VAL Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain r residue 170 LEU Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain s residue 132 THR Chi-restraints excluded: chain s residue 187 SER Chi-restraints excluded: chain s residue 243 THR Chi-restraints excluded: chain t residue 84 GLN Chi-restraints excluded: chain t residue 89 MET Chi-restraints excluded: chain t residue 129 THR Chi-restraints excluded: chain t residue 160 LYS Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ILE Chi-restraints excluded: chain u residue 22 VAL Chi-restraints excluded: chain u residue 49 THR Chi-restraints excluded: chain u residue 61 ILE Chi-restraints excluded: chain u residue 85 ASP Chi-restraints excluded: chain u residue 140 THR Chi-restraints excluded: chain u residue 149 GLN Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 37 VAL Chi-restraints excluded: chain a residue 48 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 81 ILE Chi-restraints excluded: chain a residue 117 ASP Chi-restraints excluded: chain a residue 224 TRP Chi-restraints excluded: chain b residue 43 VAL Chi-restraints excluded: chain b residue 64 ILE Chi-restraints excluded: chain b residue 116 ILE Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 235 THR Chi-restraints excluded: chain b residue 258 LEU Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 45 ILE Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 63 ASN Chi-restraints excluded: chain d residue 152 VAL Chi-restraints excluded: chain d residue 182 VAL Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 194 GLN Chi-restraints excluded: chain e residue 67 VAL Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 84 GLN Chi-restraints excluded: chain e residue 142 LEU Chi-restraints excluded: chain e residue 152 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 179 MET Chi-restraints excluded: chain e residue 219 THR Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 57 VAL Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 158 GLN Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 208 LEU Chi-restraints excluded: chain g residue 55 VAL Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 102 LYS Chi-restraints excluded: chain g residue 140 THR Chi-restraints excluded: chain g residue 195 ARG Chi-restraints excluded: chain g residue 226 PHE Chi-restraints excluded: chain h residue 22 LEU Chi-restraints excluded: chain h residue 58 ASP Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 79 LEU Chi-restraints excluded: chain h residue 92 GLN Chi-restraints excluded: chain h residue 111 VAL Chi-restraints excluded: chain h residue 144 ASP Chi-restraints excluded: chain h residue 150 GLN Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain h residue 205 VAL Chi-restraints excluded: chain h residue 215 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 614 random chunks: chunk 199 optimal weight: 0.4980 chunk 534 optimal weight: 0.9990 chunk 117 optimal weight: 0.9990 chunk 348 optimal weight: 0.6980 chunk 146 optimal weight: 1.9990 chunk 594 optimal weight: 1.9990 chunk 493 optimal weight: 0.9980 chunk 275 optimal weight: 3.9990 chunk 49 optimal weight: 4.9990 chunk 196 optimal weight: 1.9990 chunk 311 optimal weight: 0.7980 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: j 20 GLN j 123 GLN k 116 GLN ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 145 GLN ** D 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 144 HIS ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 111 GLN ** G 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 73 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 89 ASN r 145 HIS s 84 GLN s 196 ASN t 71 GLN t 82 GLN ** t 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 75 GLN d 145 HIS e 253 GLN f 114 ASN f 158 GLN ** g 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 92 GLN h 150 GLN h 221 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7685 moved from start: 0.4740 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 49234 Z= 0.260 Angle : 0.581 12.122 66584 Z= 0.309 Chirality : 0.045 0.227 7456 Planarity : 0.004 0.083 8590 Dihedral : 4.714 55.535 6820 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 10.78 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.85 % Favored : 97.10 % Rotamer: Outliers : 4.91 % Allowed : 22.17 % Favored : 72.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.54 (0.11), residues: 6200 helix: 1.76 (0.11), residues: 2340 sheet: -0.23 (0.13), residues: 1516 loop : -0.59 (0.13), residues: 2344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 159 HIS 0.008 0.001 HIS k 69 PHE 0.020 0.002 PHE c 135 TYR 0.036 0.001 TYR X 149 ARG 0.009 0.001 ARG G 122 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2048 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 1795 time to evaluate : 5.558 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 9 SER cc_start: 0.8688 (t) cc_final: 0.8326 (t) REVERT: i 11 THR cc_start: 0.8560 (m) cc_final: 0.8266 (m) REVERT: i 33 GLN cc_start: 0.7984 (mt0) cc_final: 0.7753 (mt0) REVERT: i 36 LEU cc_start: 0.8479 (pp) cc_final: 0.8177 (pp) REVERT: i 49 GLU cc_start: 0.7383 (pt0) cc_final: 0.7001 (pt0) REVERT: i 82 ASP cc_start: 0.7941 (m-30) cc_final: 0.7606 (m-30) REVERT: i 95 GLU cc_start: 0.7740 (mm-30) cc_final: 0.7276 (mm-30) REVERT: i 147 TYR cc_start: 0.8909 (m-80) cc_final: 0.8571 (m-80) REVERT: i 159 LYS cc_start: 0.8551 (mttm) cc_final: 0.7945 (mmtt) REVERT: i 166 ASN cc_start: 0.8480 (t0) cc_final: 0.8180 (t0) REVERT: i 182 MET cc_start: 0.7158 (ttp) cc_final: 0.6913 (ttp) REVERT: i 183 GLU cc_start: 0.7094 (mm-30) cc_final: 0.6678 (mm-30) REVERT: i 197 GLU cc_start: 0.7778 (OUTLIER) cc_final: 0.7408 (tm-30) REVERT: i 199 PHE cc_start: 0.7723 (t80) cc_final: 0.6959 (t80) REVERT: i 206 LYS cc_start: 0.7666 (mtpt) cc_final: 0.7405 (mtpt) REVERT: i 213 ILE cc_start: 0.8514 (mt) cc_final: 0.8270 (mt) REVERT: j 8 ARG cc_start: 0.7965 (mtt90) cc_final: 0.7541 (mtt90) REVERT: j 21 VAL cc_start: 0.8302 (m) cc_final: 0.8048 (t) REVERT: j 22 GLU cc_start: 0.7439 (mt-10) cc_final: 0.7015 (mt-10) REVERT: j 40 LYS cc_start: 0.8524 (ttpp) cc_final: 0.8186 (ttpp) REVERT: j 48 GLU cc_start: 0.7257 (tm-30) cc_final: 0.6970 (tm-30) REVERT: j 49 LYS cc_start: 0.8082 (mttp) cc_final: 0.7787 (mttp) REVERT: j 70 ASP cc_start: 0.7790 (m-30) cc_final: 0.7231 (m-30) REVERT: j 76 VAL cc_start: 0.8434 (OUTLIER) cc_final: 0.8079 (p) REVERT: j 93 GLN cc_start: 0.7565 (mt0) cc_final: 0.7357 (mt0) REVERT: j 102 GLN cc_start: 0.8804 (mm110) cc_final: 0.8422 (mm110) REVERT: j 109 GLN cc_start: 0.8262 (mt0) cc_final: 0.7957 (mt0) REVERT: j 156 TYR cc_start: 0.8373 (p90) cc_final: 0.8058 (p90) REVERT: j 159 TRP cc_start: 0.8664 (m100) cc_final: 0.8191 (m100) REVERT: j 160 LYS cc_start: 0.8373 (mttt) cc_final: 0.7841 (mttt) REVERT: j 162 THR cc_start: 0.8736 (t) cc_final: 0.8136 (m) REVERT: j 167 ASN cc_start: 0.8423 (t0) cc_final: 0.8119 (t0) REVERT: j 218 LEU cc_start: 0.8721 (OUTLIER) cc_final: 0.8506 (mt) REVERT: j 220 SER cc_start: 0.9020 (m) cc_final: 0.8737 (t) REVERT: j 223 VAL cc_start: 0.8844 (OUTLIER) cc_final: 0.8463 (m) REVERT: j 238 THR cc_start: 0.8616 (t) cc_final: 0.8392 (p) REVERT: k 12 SER cc_start: 0.8623 (OUTLIER) cc_final: 0.8135 (p) REVERT: k 16 HIS cc_start: 0.8451 (m90) cc_final: 0.8209 (m-70) REVERT: k 78 LYS cc_start: 0.8218 (OUTLIER) cc_final: 0.7988 (mmtp) REVERT: k 106 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7310 (tm-30) REVERT: k 115 LEU cc_start: 0.8121 (tp) cc_final: 0.7759 (tt) REVERT: k 121 GLN cc_start: 0.8123 (tt0) cc_final: 0.7457 (tt0) REVERT: k 122 SER cc_start: 0.8830 (m) cc_final: 0.8265 (p) REVERT: k 137 PHE cc_start: 0.8382 (m-80) cc_final: 0.7904 (m-80) REVERT: k 152 SER cc_start: 0.8663 (t) cc_final: 0.8254 (p) REVERT: k 155 PHE cc_start: 0.8711 (p90) cc_final: 0.8202 (p90) REVERT: k 165 ARG cc_start: 0.7731 (ttp-170) cc_final: 0.7162 (ptt90) REVERT: k 176 LYS cc_start: 0.8229 (OUTLIER) cc_final: 0.8020 (mttt) REVERT: k 185 GLU cc_start: 0.7928 (mp0) cc_final: 0.7433 (mp0) REVERT: k 194 LEU cc_start: 0.8234 (mt) cc_final: 0.7971 (mm) REVERT: k 212 LYS cc_start: 0.8613 (tptp) cc_final: 0.8336 (tptp) REVERT: k 216 HIS cc_start: 0.7767 (OUTLIER) cc_final: 0.6398 (p-80) REVERT: k 218 LEU cc_start: 0.8157 (mt) cc_final: 0.7955 (mt) REVERT: k 219 GLU cc_start: 0.7211 (pm20) cc_final: 0.6995 (pm20) REVERT: k 229 GLU cc_start: 0.8094 (tp30) cc_final: 0.7472 (tm-30) REVERT: k 231 GLU cc_start: 0.7882 (mt-10) cc_final: 0.7600 (mt-10) REVERT: l 20 ARG cc_start: 0.8146 (mtp180) cc_final: 0.7868 (mtp180) REVERT: l 65 GLU cc_start: 0.7907 (pt0) cc_final: 0.7570 (pt0) REVERT: l 72 ASP cc_start: 0.7956 (t0) cc_final: 0.7452 (t0) REVERT: l 100 ARG cc_start: 0.8638 (mtt-85) cc_final: 0.8144 (mtt90) REVERT: l 125 GLU cc_start: 0.6458 (mt-10) cc_final: 0.6048 (mt-10) REVERT: l 131 MET cc_start: 0.6504 (mmt) cc_final: 0.6303 (mmt) REVERT: l 161 TRP cc_start: 0.7483 (p90) cc_final: 0.6950 (p90) REVERT: l 172 SER cc_start: 0.8335 (m) cc_final: 0.8074 (t) REVERT: l 178 SER cc_start: 0.8775 (t) cc_final: 0.8440 (m) REVERT: l 214 ASP cc_start: 0.7425 (t0) cc_final: 0.7221 (m-30) REVERT: l 219 SER cc_start: 0.8158 (OUTLIER) cc_final: 0.7601 (m) REVERT: l 221 THR cc_start: 0.8666 (p) cc_final: 0.8420 (p) REVERT: m 5 GLN cc_start: 0.7358 (tp40) cc_final: 0.7146 (tp40) REVERT: m 6 TYR cc_start: 0.8495 (m-10) cc_final: 0.8229 (m-10) REVERT: m 27 GLU cc_start: 0.7308 (mm-30) cc_final: 0.7059 (mm-30) REVERT: m 67 ASP cc_start: 0.7257 (p0) cc_final: 0.7033 (p0) REVERT: m 68 ASP cc_start: 0.8241 (OUTLIER) cc_final: 0.7872 (t0) REVERT: m 91 GLU cc_start: 0.7204 (mm-30) cc_final: 0.6758 (mm-30) REVERT: m 122 ARG cc_start: 0.8156 (mtm-85) cc_final: 0.7945 (mtt90) REVERT: m 155 GLU cc_start: 0.7264 (tt0) cc_final: 0.7000 (tt0) REVERT: m 185 ASP cc_start: 0.8154 (m-30) cc_final: 0.7678 (m-30) REVERT: m 231 LEU cc_start: 0.8787 (tp) cc_final: 0.8534 (tt) REVERT: n 9 ASP cc_start: 0.8053 (p0) cc_final: 0.7493 (p0) REVERT: n 10 LEU cc_start: 0.8657 (mm) cc_final: 0.8176 (mp) REVERT: n 14 THR cc_start: 0.8877 (m) cc_final: 0.8552 (p) REVERT: n 25 GLU cc_start: 0.7586 (mt-10) cc_final: 0.6946 (mp0) REVERT: n 32 ASP cc_start: 0.7500 (m-30) cc_final: 0.7076 (m-30) REVERT: n 33 ASN cc_start: 0.8357 (t0) cc_final: 0.7866 (t0) REVERT: n 43 LYS cc_start: 0.8322 (OUTLIER) cc_final: 0.8116 (ttpt) REVERT: n 52 LYS cc_start: 0.8315 (ttpt) cc_final: 0.7946 (ttmm) REVERT: n 99 TYR cc_start: 0.8971 (t80) cc_final: 0.8528 (t80) REVERT: n 100 GLU cc_start: 0.7592 (tp30) cc_final: 0.7125 (tp30) REVERT: n 114 ASP cc_start: 0.7608 (m-30) cc_final: 0.7038 (m-30) REVERT: n 130 ARG cc_start: 0.8495 (ttp80) cc_final: 0.7708 (ttp80) REVERT: n 143 ARG cc_start: 0.8019 (ptt90) cc_final: 0.7577 (ptt90) REVERT: n 150 MET cc_start: 0.8104 (tmm) cc_final: 0.7885 (tmm) REVERT: n 177 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7337 (mt-10) REVERT: n 196 ILE cc_start: 0.8807 (mt) cc_final: 0.8499 (mm) REVERT: n 199 LYS cc_start: 0.8131 (mttt) cc_final: 0.7827 (ttpt) REVERT: n 212 GLU cc_start: 0.6907 (OUTLIER) cc_final: 0.6637 (tm-30) REVERT: B 32 VAL cc_start: 0.8623 (t) cc_final: 0.8412 (m) REVERT: B 59 LYS cc_start: 0.8395 (mttt) cc_final: 0.8050 (mttt) REVERT: B 102 ARG cc_start: 0.8342 (ttp-110) cc_final: 0.7921 (ttm-80) REVERT: B 108 GLU cc_start: 0.7657 (mm-30) cc_final: 0.7147 (mm-30) REVERT: B 122 SER cc_start: 0.7952 (m) cc_final: 0.7567 (p) REVERT: B 124 VAL cc_start: 0.8169 (t) cc_final: 0.7870 (t) REVERT: B 160 PHE cc_start: 0.8800 (p90) cc_final: 0.8151 (p90) REVERT: B 195 VAL cc_start: 0.8478 (t) cc_final: 0.8039 (m) REVERT: C 49 GLU cc_start: 0.7391 (pt0) cc_final: 0.7127 (pt0) REVERT: C 119 GLN cc_start: 0.8365 (tm-30) cc_final: 0.8080 (tm-30) REVERT: C 163 MET cc_start: 0.7451 (mtm) cc_final: 0.7021 (mtm) REVERT: D 15 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7473 (mm-30) REVERT: D 28 ILE cc_start: 0.8492 (mt) cc_final: 0.8222 (mt) REVERT: D 41 ASP cc_start: 0.6910 (t70) cc_final: 0.6446 (t70) REVERT: D 48 GLU cc_start: 0.7963 (pp20) cc_final: 0.7705 (pp20) REVERT: D 49 LYS cc_start: 0.8491 (mttt) cc_final: 0.7898 (mtmm) REVERT: D 93 GLN cc_start: 0.7184 (mt0) cc_final: 0.6968 (tt0) REVERT: D 108 GLU cc_start: 0.7733 (tp30) cc_final: 0.7234 (tp30) REVERT: D 172 GLN cc_start: 0.8341 (tp40) cc_final: 0.7961 (mm-40) REVERT: D 176 LYS cc_start: 0.8187 (mttt) cc_final: 0.7961 (mttt) REVERT: D 208 GLU cc_start: 0.6956 (tp30) cc_final: 0.6720 (tp30) REVERT: D 209 LYS cc_start: 0.8280 (mttt) cc_final: 0.7808 (mttt) REVERT: D 210 LEU cc_start: 0.7800 (tt) cc_final: 0.7325 (mt) REVERT: D 239 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.7076 (mp0) REVERT: E 9 THR cc_start: 0.7939 (m) cc_final: 0.7588 (p) REVERT: E 21 GLU cc_start: 0.7682 (mt-10) cc_final: 0.7401 (mt-10) REVERT: E 85 ILE cc_start: 0.8223 (mm) cc_final: 0.8020 (mm) REVERT: E 100 GLU cc_start: 0.7256 (tt0) cc_final: 0.6945 (tt0) REVERT: E 101 ASP cc_start: 0.7898 (m-30) cc_final: 0.7603 (m-30) REVERT: E 131 SER cc_start: 0.8532 (m) cc_final: 0.8009 (t) REVERT: E 159 LYS cc_start: 0.8381 (mttt) cc_final: 0.7840 (mttm) REVERT: E 171 ARG cc_start: 0.7757 (ttm-80) cc_final: 0.7377 (ttp80) REVERT: E 177 ASN cc_start: 0.8350 (m110) cc_final: 0.7898 (m-40) REVERT: F 25 GLU cc_start: 0.7699 (tp30) cc_final: 0.7354 (tp30) REVERT: F 64 VAL cc_start: 0.8247 (t) cc_final: 0.7928 (p) REVERT: F 69 GLU cc_start: 0.7302 (tt0) cc_final: 0.6895 (tt0) REVERT: F 73 HIS cc_start: 0.8648 (OUTLIER) cc_final: 0.7884 (p90) REVERT: F 125 GLU cc_start: 0.6777 (pt0) cc_final: 0.6400 (pt0) REVERT: F 166 LYS cc_start: 0.8072 (tttt) cc_final: 0.7571 (tttt) REVERT: F 181 GLU cc_start: 0.7090 (pt0) cc_final: 0.6854 (pt0) REVERT: F 191 GLU cc_start: 0.7593 (tm-30) cc_final: 0.7342 (tm-30) REVERT: G 27 GLU cc_start: 0.7100 (mm-30) cc_final: 0.6464 (tm-30) REVERT: G 31 GLN cc_start: 0.8314 (mm-40) cc_final: 0.8062 (mm110) REVERT: G 39 ARG cc_start: 0.8004 (ptm-80) cc_final: 0.7459 (ptm160) REVERT: G 62 LYS cc_start: 0.7701 (mttp) cc_final: 0.7442 (mttp) REVERT: G 108 LEU cc_start: 0.8200 (tp) cc_final: 0.7929 (tt) REVERT: G 125 LYS cc_start: 0.7040 (mmmt) cc_final: 0.6492 (mtpt) REVERT: G 140 SER cc_start: 0.8622 (m) cc_final: 0.8193 (p) REVERT: G 166 GLN cc_start: 0.7672 (mm110) cc_final: 0.7439 (mm110) REVERT: G 171 TYR cc_start: 0.7944 (t80) cc_final: 0.7473 (t80) REVERT: X 9 ASP cc_start: 0.8590 (p0) cc_final: 0.8372 (p0) REVERT: X 43 LYS cc_start: 0.7734 (tttt) cc_final: 0.7196 (tttt) REVERT: X 44 ASP cc_start: 0.7738 (p0) cc_final: 0.7525 (p0) REVERT: X 52 LYS cc_start: 0.8012 (ttpt) cc_final: 0.7575 (tttt) REVERT: X 65 ARG cc_start: 0.6419 (mtm-85) cc_final: 0.6077 (mmm-85) REVERT: X 141 TYR cc_start: 0.8246 (t80) cc_final: 0.7864 (t80) REVERT: X 150 MET cc_start: 0.7474 (tmm) cc_final: 0.6882 (ttm) REVERT: X 158 TYR cc_start: 0.8130 (m-10) cc_final: 0.7695 (m-80) REVERT: X 173 LYS cc_start: 0.8262 (mtmt) cc_final: 0.8038 (mttt) REVERT: X 188 GLU cc_start: 0.6571 (mt-10) cc_final: 0.6304 (mt-10) REVERT: X 226 LYS cc_start: 0.8289 (mttt) cc_final: 0.7764 (mttm) REVERT: o 41 ASN cc_start: 0.8355 (t0) cc_final: 0.8142 (t0) REVERT: o 51 THR cc_start: 0.8923 (OUTLIER) cc_final: 0.8702 (p) REVERT: o 59 SER cc_start: 0.8322 (t) cc_final: 0.7973 (p) REVERT: o 65 SER cc_start: 0.8668 (t) cc_final: 0.7992 (p) REVERT: o 133 ILE cc_start: 0.8575 (OUTLIER) cc_final: 0.8113 (mm) REVERT: o 147 TYR cc_start: 0.8248 (m-10) cc_final: 0.7831 (m-80) REVERT: o 200 ASN cc_start: 0.8584 (m-40) cc_final: 0.8284 (m-40) REVERT: p 57 THR cc_start: 0.8482 (p) cc_final: 0.8107 (p) REVERT: p 68 LYS cc_start: 0.8544 (mttt) cc_final: 0.8123 (mttp) REVERT: p 101 GLN cc_start: 0.8787 (mt0) cc_final: 0.8462 (mt0) REVERT: p 165 THR cc_start: 0.8117 (p) cc_final: 0.7776 (m) REVERT: p 174 MET cc_start: 0.7788 (tpp) cc_final: 0.6927 (tpp) REVERT: p 204 ASN cc_start: 0.8319 (m-40) cc_final: 0.7935 (m110) REVERT: q 38 ASP cc_start: 0.8496 (p0) cc_final: 0.8289 (p0) REVERT: q 95 LEU cc_start: 0.8945 (mt) cc_final: 0.8742 (mp) REVERT: q 115 ASP cc_start: 0.7488 (p0) cc_final: 0.7042 (p0) REVERT: q 116 ASN cc_start: 0.8357 (m-40) cc_final: 0.8066 (m-40) REVERT: r 29 LYS cc_start: 0.8504 (tttt) cc_final: 0.8121 (ttpp) REVERT: r 30 THR cc_start: 0.8423 (p) cc_final: 0.8027 (t) REVERT: r 108 GLN cc_start: 0.7306 (mm-40) cc_final: 0.7094 (mm-40) REVERT: r 136 TYR cc_start: 0.8543 (m-80) cc_final: 0.8153 (m-80) REVERT: r 147 ARG cc_start: 0.8281 (mtm-85) cc_final: 0.7852 (mtm180) REVERT: r 176 ASN cc_start: 0.8227 (m-40) cc_final: 0.7993 (m-40) REVERT: r 185 ASP cc_start: 0.8181 (m-30) cc_final: 0.7806 (m-30) REVERT: s 57 THR cc_start: 0.8373 (t) cc_final: 0.8135 (t) REVERT: s 106 ASP cc_start: 0.7110 (m-30) cc_final: 0.6881 (m-30) REVERT: s 119 ARG cc_start: 0.9109 (tpt170) cc_final: 0.8672 (tpt170) REVERT: s 122 GLU cc_start: 0.8055 (tt0) cc_final: 0.7841 (tt0) REVERT: s 126 LYS cc_start: 0.8657 (mtmm) cc_final: 0.8359 (mtmm) REVERT: s 143 TYR cc_start: 0.8629 (t80) cc_final: 0.8420 (t80) REVERT: s 151 SER cc_start: 0.8109 (t) cc_final: 0.7385 (p) REVERT: s 155 MET cc_start: 0.7062 (mpp) cc_final: 0.6726 (mtp) REVERT: t 21 VAL cc_start: 0.8906 (t) cc_final: 0.8472 (p) REVERT: t 34 ARG cc_start: 0.8850 (ttm-80) cc_final: 0.8299 (ttm170) REVERT: t 39 TYR cc_start: 0.8377 (m-80) cc_final: 0.8045 (m-80) REVERT: t 44 ARG cc_start: 0.8634 (mtt-85) cc_final: 0.8396 (mtt-85) REVERT: t 45 ASP cc_start: 0.7369 (t70) cc_final: 0.6923 (t70) REVERT: t 115 VAL cc_start: 0.8513 (t) cc_final: 0.8263 (p) REVERT: t 129 THR cc_start: 0.8509 (OUTLIER) cc_final: 0.8257 (m) REVERT: t 191 SER cc_start: 0.8417 (p) cc_final: 0.8173 (p) REVERT: t 196 ASP cc_start: 0.7904 (t0) cc_final: 0.7306 (t0) REVERT: t 205 ILE cc_start: 0.8497 (OUTLIER) cc_final: 0.8152 (mt) REVERT: u 22 VAL cc_start: 0.8958 (OUTLIER) cc_final: 0.8731 (m) REVERT: u 51 ARG cc_start: 0.7912 (mtp85) cc_final: 0.7701 (mtp180) REVERT: u 54 SER cc_start: 0.8556 (t) cc_final: 0.8315 (t) REVERT: u 78 GLU cc_start: 0.8121 (tp30) cc_final: 0.7777 (tp30) REVERT: u 94 ASP cc_start: 0.7849 (t0) cc_final: 0.7262 (t0) REVERT: u 120 ASN cc_start: 0.7742 (t0) cc_final: 0.7448 (t0) REVERT: u 230 LYS cc_start: 0.8392 (mtpp) cc_final: 0.8102 (mtpp) REVERT: a 58 ARG cc_start: 0.8034 (mtm110) cc_final: 0.7754 (mtm110) REVERT: a 107 LEU cc_start: 0.8239 (mp) cc_final: 0.8008 (tp) REVERT: a 111 MET cc_start: 0.7880 (mmm) cc_final: 0.7650 (mtp) REVERT: a 119 TYR cc_start: 0.8699 (m-80) cc_final: 0.8187 (m-10) REVERT: a 149 TYR cc_start: 0.8655 (m-80) cc_final: 0.8018 (m-80) REVERT: b 157 SER cc_start: 0.8558 (m) cc_final: 0.7886 (p) REVERT: b 202 ILE cc_start: 0.8618 (mt) cc_final: 0.8383 (mt) REVERT: c 30 VAL cc_start: 0.8383 (m) cc_final: 0.8126 (t) REVERT: c 38 ASP cc_start: 0.8251 (p0) cc_final: 0.7648 (p0) REVERT: c 42 ILE cc_start: 0.8642 (mm) cc_final: 0.8441 (mm) REVERT: c 176 ARG cc_start: 0.8751 (mmm-85) cc_final: 0.8328 (mmt180) REVERT: c 196 GLU cc_start: 0.7433 (tt0) cc_final: 0.6966 (tt0) REVERT: c 203 MET cc_start: 0.8173 (mmm) cc_final: 0.7516 (mmm) REVERT: c 204 ASP cc_start: 0.6857 (p0) cc_final: 0.6611 (p0) REVERT: d 39 ASP cc_start: 0.7592 (t0) cc_final: 0.7344 (t0) REVERT: d 95 ASN cc_start: 0.8323 (p0) cc_final: 0.8049 (p0) REVERT: d 122 THR cc_start: 0.8550 (p) cc_final: 0.8185 (p) REVERT: e 81 ILE cc_start: 0.8447 (mm) cc_final: 0.8200 (mt) REVERT: e 140 ASN cc_start: 0.8184 (m110) cc_final: 0.7866 (m-40) REVERT: e 143 TYR cc_start: 0.8566 (t80) cc_final: 0.8335 (t80) REVERT: e 155 MET cc_start: 0.7806 (mtm) cc_final: 0.7603 (mtm) REVERT: e 170 ASP cc_start: 0.7743 (t0) cc_final: 0.7515 (t0) REVERT: f 32 ASP cc_start: 0.7499 (p0) cc_final: 0.7267 (p0) REVERT: f 37 THR cc_start: 0.7211 (OUTLIER) cc_final: 0.6968 (p) REVERT: f 158 GLN cc_start: 0.7885 (OUTLIER) cc_final: 0.7364 (mp-120) REVERT: f 194 GLU cc_start: 0.7509 (mm-30) cc_final: 0.7245 (mm-30) REVERT: f 196 ASP cc_start: 0.7533 (t0) cc_final: 0.7110 (t0) REVERT: f 218 MET cc_start: 0.7827 (ttp) cc_final: 0.7371 (ttm) REVERT: g 57 ARG cc_start: 0.8533 (ttp-170) cc_final: 0.8220 (mtp180) REVERT: g 94 ASP cc_start: 0.8143 (t0) cc_final: 0.7474 (t70) REVERT: g 119 PHE cc_start: 0.8823 (m-10) cc_final: 0.8510 (m-80) REVERT: g 120 ASN cc_start: 0.7635 (t0) cc_final: 0.7273 (t0) REVERT: g 178 ASP cc_start: 0.7715 (t0) cc_final: 0.7401 (t0) REVERT: h 14 THR cc_start: 0.8593 (p) cc_final: 0.8228 (p) REVERT: h 26 GLU cc_start: 0.7564 (mt-10) cc_final: 0.7344 (mt-10) REVERT: h 30 LYS cc_start: 0.8444 (tptt) cc_final: 0.7809 (tptt) REVERT: h 33 LYS cc_start: 0.8101 (mttt) cc_final: 0.7714 (ttmm) REVERT: h 46 ASP cc_start: 0.7867 (t70) cc_final: 0.7457 (t0) REVERT: h 62 ASP cc_start: 0.7628 (t0) cc_final: 0.7185 (t0) REVERT: h 84 THR cc_start: 0.8100 (m) cc_final: 0.7829 (p) REVERT: h 88 ARG cc_start: 0.7789 (tpp80) cc_final: 0.7164 (mpp80) REVERT: h 92 GLN cc_start: 0.7363 (mp10) cc_final: 0.6847 (mp10) REVERT: h 102 ARG cc_start: 0.8522 (ttp-170) cc_final: 0.8175 (ttp80) REVERT: h 172 ASP cc_start: 0.7110 (m-30) cc_final: 0.6896 (m-30) REVERT: h 186 ASP cc_start: 0.8126 (t0) cc_final: 0.7736 (t0) outliers start: 253 outliers final: 165 residues processed: 1925 average time/residue: 0.6863 time to fit residues: 2079.4770 Evaluate side-chains 1947 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 1761 time to evaluate : 5.069 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 8 PHE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 197 GLU Chi-restraints excluded: chain i residue 221 VAL Chi-restraints excluded: chain j residue 35 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 98 THR Chi-restraints excluded: chain j residue 132 VAL Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 193 LEU Chi-restraints excluded: chain j residue 199 THR Chi-restraints excluded: chain j residue 211 GLU Chi-restraints excluded: chain j residue 218 LEU Chi-restraints excluded: chain j residue 223 VAL Chi-restraints excluded: chain j residue 237 LEU Chi-restraints excluded: chain k residue 12 SER Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 78 LYS Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 96 LYS Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain k residue 149 THR Chi-restraints excluded: chain k residue 169 SER Chi-restraints excluded: chain k residue 172 GLU Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 216 HIS Chi-restraints excluded: chain l residue 180 GLN Chi-restraints excluded: chain l residue 188 SER Chi-restraints excluded: chain l residue 202 GLN Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain m residue 68 ASP Chi-restraints excluded: chain m residue 77 LEU Chi-restraints excluded: chain m residue 78 THR Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 165 SER Chi-restraints excluded: chain m residue 173 GLU Chi-restraints excluded: chain m residue 188 ILE Chi-restraints excluded: chain n residue 12 VAL Chi-restraints excluded: chain n residue 21 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 43 LYS Chi-restraints excluded: chain n residue 78 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 212 GLU Chi-restraints excluded: chain n residue 214 SER Chi-restraints excluded: chain n residue 236 LYS Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 92 GLN Chi-restraints excluded: chain B residue 141 ILE Chi-restraints excluded: chain B residue 231 THR Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 39 LYS Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 90 SER Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 46 ILE Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 220 SER Chi-restraints excluded: chain D residue 239 GLU Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 156 SER Chi-restraints excluded: chain F residue 54 ILE Chi-restraints excluded: chain F residue 73 HIS Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 195 ILE Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 187 LEU Chi-restraints excluded: chain X residue 100 GLU Chi-restraints excluded: chain X residue 169 LYS Chi-restraints excluded: chain o residue 33 THR Chi-restraints excluded: chain o residue 48 THR Chi-restraints excluded: chain o residue 51 THR Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 133 ILE Chi-restraints excluded: chain o residue 186 VAL Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 92 GLU Chi-restraints excluded: chain p residue 98 VAL Chi-restraints excluded: chain p residue 100 SER Chi-restraints excluded: chain p residue 102 LEU Chi-restraints excluded: chain p residue 208 SER Chi-restraints excluded: chain p residue 249 GLU Chi-restraints excluded: chain p residue 256 THR Chi-restraints excluded: chain q residue 37 THR Chi-restraints excluded: chain q residue 51 ILE Chi-restraints excluded: chain q residue 136 VAL Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 117 ILE Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain r residue 170 LEU Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain s residue 132 THR Chi-restraints excluded: chain s residue 175 ARG Chi-restraints excluded: chain s residue 187 SER Chi-restraints excluded: chain s residue 232 TYR Chi-restraints excluded: chain s residue 243 THR Chi-restraints excluded: chain s residue 245 ASP Chi-restraints excluded: chain t residue 129 THR Chi-restraints excluded: chain t residue 160 LYS Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ILE Chi-restraints excluded: chain t residue 214 ARG Chi-restraints excluded: chain u residue 22 VAL Chi-restraints excluded: chain u residue 61 ILE Chi-restraints excluded: chain u residue 85 ASP Chi-restraints excluded: chain u residue 87 ILE Chi-restraints excluded: chain u residue 140 THR Chi-restraints excluded: chain u residue 149 GLN Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 37 VAL Chi-restraints excluded: chain a residue 48 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 81 ILE Chi-restraints excluded: chain a residue 117 ASP Chi-restraints excluded: chain a residue 224 TRP Chi-restraints excluded: chain b residue 43 VAL Chi-restraints excluded: chain b residue 51 VAL Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 235 THR Chi-restraints excluded: chain b residue 258 LEU Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 20 ILE Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 45 ILE Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain c residue 179 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 152 VAL Chi-restraints excluded: chain d residue 182 VAL Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain e residue 67 VAL Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 83 SER Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 126 LYS Chi-restraints excluded: chain e residue 142 LEU Chi-restraints excluded: chain e residue 152 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 169 VAL Chi-restraints excluded: chain e residue 179 MET Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 57 VAL Chi-restraints excluded: chain f residue 114 ASN Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 158 GLN Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain g residue 55 VAL Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 102 LYS Chi-restraints excluded: chain g residue 140 THR Chi-restraints excluded: chain g residue 195 ARG Chi-restraints excluded: chain g residue 207 THR Chi-restraints excluded: chain g residue 226 PHE Chi-restraints excluded: chain h residue 22 LEU Chi-restraints excluded: chain h residue 51 VAL Chi-restraints excluded: chain h residue 58 ASP Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 111 VAL Chi-restraints excluded: chain h residue 190 SER Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain h residue 205 VAL Chi-restraints excluded: chain h residue 215 ILE Chi-restraints excluded: chain h residue 236 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 614 random chunks: chunk 572 optimal weight: 0.8980 chunk 66 optimal weight: 2.9990 chunk 338 optimal weight: 0.5980 chunk 433 optimal weight: 0.9990 chunk 336 optimal weight: 1.9990 chunk 500 optimal weight: 0.5980 chunk 331 optimal weight: 3.9990 chunk 591 optimal weight: 0.1980 chunk 370 optimal weight: 0.5980 chunk 360 optimal weight: 0.9980 chunk 273 optimal weight: 0.6980 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: i 96 GLN j 20 GLN j 123 GLN k 116 GLN ** k 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 23 GLN ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 73 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 154 GLN q 89 ASN s 84 GLN ** s 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 71 GLN t 82 GLN ** t 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 75 GLN c 116 ASN d 31 ASN d 194 GLN ** e 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 158 GLN ** g 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 202 GLN h 89 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7675 moved from start: 0.4932 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 49234 Z= 0.213 Angle : 0.574 12.103 66584 Z= 0.303 Chirality : 0.044 0.215 7456 Planarity : 0.004 0.083 8590 Dihedral : 4.647 55.048 6820 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 10.99 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.97 % Favored : 96.98 % Rotamer: Outliers : 4.62 % Allowed : 23.33 % Favored : 72.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.11), residues: 6200 helix: 1.80 (0.11), residues: 2342 sheet: -0.13 (0.13), residues: 1500 loop : -0.59 (0.13), residues: 2358 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 159 HIS 0.005 0.001 HIS X 201 PHE 0.017 0.001 PHE i 173 TYR 0.026 0.001 TYR G 153 ARG 0.010 0.000 ARG G 122 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2019 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 1781 time to evaluate : 5.348 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 9 SER cc_start: 0.8673 (t) cc_final: 0.8307 (t) REVERT: i 11 THR cc_start: 0.8560 (m) cc_final: 0.8246 (m) REVERT: i 33 GLN cc_start: 0.7973 (mt0) cc_final: 0.7754 (mt0) REVERT: i 36 LEU cc_start: 0.8534 (pp) cc_final: 0.8232 (pp) REVERT: i 49 GLU cc_start: 0.7371 (pt0) cc_final: 0.7033 (pt0) REVERT: i 95 GLU cc_start: 0.7758 (mm-30) cc_final: 0.7306 (mm-30) REVERT: i 118 MET cc_start: 0.8194 (mtp) cc_final: 0.7729 (mtp) REVERT: i 119 GLN cc_start: 0.8875 (tm-30) cc_final: 0.8546 (tm-30) REVERT: i 147 TYR cc_start: 0.8907 (m-80) cc_final: 0.8583 (m-80) REVERT: i 159 LYS cc_start: 0.8560 (mttm) cc_final: 0.7940 (mmtt) REVERT: i 166 ASN cc_start: 0.8479 (t0) cc_final: 0.8206 (t0) REVERT: i 175 GLU cc_start: 0.7836 (tt0) cc_final: 0.7467 (tm-30) REVERT: i 183 GLU cc_start: 0.7129 (mm-30) cc_final: 0.6711 (mm-30) REVERT: i 197 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.7396 (tm-30) REVERT: i 199 PHE cc_start: 0.7717 (t80) cc_final: 0.6924 (t80) REVERT: i 206 LYS cc_start: 0.7635 (mtpt) cc_final: 0.7387 (mtpt) REVERT: i 213 ILE cc_start: 0.8497 (mt) cc_final: 0.8257 (mt) REVERT: j 8 ARG cc_start: 0.7988 (mtt90) cc_final: 0.7593 (mtt90) REVERT: j 21 VAL cc_start: 0.8326 (m) cc_final: 0.8075 (t) REVERT: j 22 GLU cc_start: 0.7449 (mt-10) cc_final: 0.7015 (mt-10) REVERT: j 40 LYS cc_start: 0.8531 (ttpp) cc_final: 0.8203 (ttpp) REVERT: j 48 GLU cc_start: 0.7271 (tm-30) cc_final: 0.6984 (tm-30) REVERT: j 49 LYS cc_start: 0.8072 (mttp) cc_final: 0.7782 (mttp) REVERT: j 70 ASP cc_start: 0.7777 (m-30) cc_final: 0.7327 (m-30) REVERT: j 76 VAL cc_start: 0.8460 (OUTLIER) cc_final: 0.8046 (p) REVERT: j 93 GLN cc_start: 0.7554 (mt0) cc_final: 0.7344 (mt0) REVERT: j 102 GLN cc_start: 0.8853 (mm110) cc_final: 0.8443 (mm110) REVERT: j 109 GLN cc_start: 0.8215 (OUTLIER) cc_final: 0.7900 (mt0) REVERT: j 141 LYS cc_start: 0.8747 (pttm) cc_final: 0.8535 (pttp) REVERT: j 156 TYR cc_start: 0.8317 (p90) cc_final: 0.8004 (p90) REVERT: j 159 TRP cc_start: 0.8645 (m100) cc_final: 0.8176 (m100) REVERT: j 160 LYS cc_start: 0.8395 (mttt) cc_final: 0.7839 (mttt) REVERT: j 162 THR cc_start: 0.8719 (t) cc_final: 0.8112 (m) REVERT: j 167 ASN cc_start: 0.8367 (t0) cc_final: 0.8087 (t0) REVERT: j 218 LEU cc_start: 0.8716 (mp) cc_final: 0.8394 (mt) REVERT: j 220 SER cc_start: 0.8997 (m) cc_final: 0.8712 (t) REVERT: j 223 VAL cc_start: 0.8838 (OUTLIER) cc_final: 0.8454 (m) REVERT: j 238 THR cc_start: 0.8607 (t) cc_final: 0.8391 (p) REVERT: k 12 SER cc_start: 0.8589 (OUTLIER) cc_final: 0.8123 (p) REVERT: k 16 HIS cc_start: 0.8427 (m90) cc_final: 0.8118 (m-70) REVERT: k 47 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.7013 (tt0) REVERT: k 78 LYS cc_start: 0.8212 (OUTLIER) cc_final: 0.7999 (mmtp) REVERT: k 106 GLU cc_start: 0.7762 (tm-30) cc_final: 0.7315 (tm-30) REVERT: k 115 LEU cc_start: 0.8139 (tp) cc_final: 0.7762 (tt) REVERT: k 121 GLN cc_start: 0.7926 (tt0) cc_final: 0.7420 (tt0) REVERT: k 122 SER cc_start: 0.8814 (m) cc_final: 0.8234 (p) REVERT: k 137 PHE cc_start: 0.8453 (m-80) cc_final: 0.8085 (m-80) REVERT: k 149 THR cc_start: 0.7994 (OUTLIER) cc_final: 0.7731 (t) REVERT: k 152 SER cc_start: 0.8642 (t) cc_final: 0.8224 (p) REVERT: k 155 PHE cc_start: 0.8712 (p90) cc_final: 0.8184 (p90) REVERT: k 176 LYS cc_start: 0.8222 (OUTLIER) cc_final: 0.7999 (mttt) REVERT: k 179 LYS cc_start: 0.7852 (OUTLIER) cc_final: 0.7605 (mptt) REVERT: k 185 GLU cc_start: 0.7926 (mp0) cc_final: 0.7437 (mp0) REVERT: k 194 LEU cc_start: 0.8211 (mt) cc_final: 0.7946 (mm) REVERT: k 212 LYS cc_start: 0.8666 (tptp) cc_final: 0.8373 (tptp) REVERT: k 216 HIS cc_start: 0.7770 (OUTLIER) cc_final: 0.6380 (p-80) REVERT: k 218 LEU cc_start: 0.8147 (mt) cc_final: 0.7942 (mt) REVERT: k 219 GLU cc_start: 0.7166 (pm20) cc_final: 0.6946 (pm20) REVERT: k 229 GLU cc_start: 0.8073 (tp30) cc_final: 0.7742 (tp30) REVERT: k 231 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7599 (mt-10) REVERT: l 72 ASP cc_start: 0.7926 (t0) cc_final: 0.7437 (t0) REVERT: l 100 ARG cc_start: 0.8639 (mtt-85) cc_final: 0.8096 (mtt90) REVERT: l 101 PHE cc_start: 0.8941 (t80) cc_final: 0.8483 (t80) REVERT: l 125 GLU cc_start: 0.6446 (mt-10) cc_final: 0.6125 (mt-10) REVERT: l 131 MET cc_start: 0.6548 (mmt) cc_final: 0.6313 (mmt) REVERT: l 161 TRP cc_start: 0.7456 (p90) cc_final: 0.6865 (p90) REVERT: l 172 SER cc_start: 0.8336 (m) cc_final: 0.8071 (t) REVERT: l 178 SER cc_start: 0.8775 (t) cc_final: 0.8406 (m) REVERT: l 214 ASP cc_start: 0.7410 (t0) cc_final: 0.7198 (m-30) REVERT: l 219 SER cc_start: 0.8152 (OUTLIER) cc_final: 0.7596 (m) REVERT: l 221 THR cc_start: 0.8658 (p) cc_final: 0.8420 (p) REVERT: m 6 TYR cc_start: 0.8444 (m-10) cc_final: 0.8154 (m-10) REVERT: m 21 GLN cc_start: 0.8315 (mm-40) cc_final: 0.8017 (mm110) REVERT: m 27 GLU cc_start: 0.7280 (mm-30) cc_final: 0.6978 (mm-30) REVERT: m 67 ASP cc_start: 0.7240 (p0) cc_final: 0.6984 (p0) REVERT: m 91 GLU cc_start: 0.7168 (mm-30) cc_final: 0.6733 (mm-30) REVERT: m 122 ARG cc_start: 0.8159 (mtm-85) cc_final: 0.7922 (mtt90) REVERT: m 155 GLU cc_start: 0.7257 (tt0) cc_final: 0.6989 (tt0) REVERT: m 185 ASP cc_start: 0.8164 (m-30) cc_final: 0.7698 (m-30) REVERT: m 231 LEU cc_start: 0.8812 (tp) cc_final: 0.8567 (tt) REVERT: n 9 ASP cc_start: 0.7988 (p0) cc_final: 0.7432 (p0) REVERT: n 10 LEU cc_start: 0.8641 (mm) cc_final: 0.8108 (mp) REVERT: n 14 THR cc_start: 0.8871 (m) cc_final: 0.8551 (p) REVERT: n 25 GLU cc_start: 0.7611 (mt-10) cc_final: 0.7003 (mp0) REVERT: n 29 LYS cc_start: 0.7882 (ttmm) cc_final: 0.7224 (mtpp) REVERT: n 32 ASP cc_start: 0.7514 (m-30) cc_final: 0.7070 (m-30) REVERT: n 33 ASN cc_start: 0.8275 (t0) cc_final: 0.7794 (t0) REVERT: n 52 LYS cc_start: 0.8336 (ttpt) cc_final: 0.7972 (ttmt) REVERT: n 66 ARG cc_start: 0.7622 (mmm-85) cc_final: 0.7413 (mmm-85) REVERT: n 99 TYR cc_start: 0.8974 (t80) cc_final: 0.8564 (t80) REVERT: n 100 GLU cc_start: 0.7571 (tp30) cc_final: 0.7085 (tp30) REVERT: n 114 ASP cc_start: 0.7610 (m-30) cc_final: 0.7066 (m-30) REVERT: n 119 TYR cc_start: 0.8633 (t80) cc_final: 0.8252 (t80) REVERT: n 130 ARG cc_start: 0.8481 (ttp80) cc_final: 0.7851 (ttp80) REVERT: n 143 ARG cc_start: 0.8032 (ptt90) cc_final: 0.7499 (ptt90) REVERT: n 150 MET cc_start: 0.8063 (tmm) cc_final: 0.7854 (tmm) REVERT: n 177 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7327 (mt-10) REVERT: n 188 GLU cc_start: 0.8613 (mt-10) cc_final: 0.7428 (mp0) REVERT: n 196 ILE cc_start: 0.8820 (mt) cc_final: 0.8507 (mm) REVERT: n 199 LYS cc_start: 0.8135 (mttt) cc_final: 0.7854 (ttpt) REVERT: B 32 VAL cc_start: 0.8623 (t) cc_final: 0.8413 (m) REVERT: B 102 ARG cc_start: 0.8344 (ttp-110) cc_final: 0.7906 (ttm-80) REVERT: B 108 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7150 (mm-30) REVERT: B 122 SER cc_start: 0.7938 (m) cc_final: 0.7574 (p) REVERT: B 124 VAL cc_start: 0.8076 (t) cc_final: 0.7749 (t) REVERT: B 153 LYS cc_start: 0.7937 (tttm) cc_final: 0.7583 (tttp) REVERT: B 160 PHE cc_start: 0.8798 (p90) cc_final: 0.8126 (p90) REVERT: B 195 VAL cc_start: 0.8477 (t) cc_final: 0.8055 (m) REVERT: C 119 GLN cc_start: 0.8291 (tm-30) cc_final: 0.8054 (tm-30) REVERT: C 163 MET cc_start: 0.7436 (mtm) cc_final: 0.7009 (mtm) REVERT: D 22 GLU cc_start: 0.7572 (OUTLIER) cc_final: 0.7129 (mp0) REVERT: D 28 ILE cc_start: 0.8490 (mt) cc_final: 0.8219 (mt) REVERT: D 41 ASP cc_start: 0.6698 (t70) cc_final: 0.6312 (t70) REVERT: D 48 GLU cc_start: 0.7956 (pp20) cc_final: 0.7701 (pp20) REVERT: D 49 LYS cc_start: 0.8438 (mttt) cc_final: 0.7786 (mtmm) REVERT: D 92 VAL cc_start: 0.8752 (t) cc_final: 0.8499 (p) REVERT: D 108 GLU cc_start: 0.7725 (tp30) cc_final: 0.7355 (tp30) REVERT: D 159 TRP cc_start: 0.8793 (m100) cc_final: 0.8316 (m100) REVERT: D 172 GLN cc_start: 0.8350 (tp40) cc_final: 0.8002 (mm-40) REVERT: D 210 LEU cc_start: 0.7779 (tt) cc_final: 0.7436 (mt) REVERT: D 239 GLU cc_start: 0.7514 (OUTLIER) cc_final: 0.7066 (mp0) REVERT: E 9 THR cc_start: 0.7946 (m) cc_final: 0.7565 (p) REVERT: E 21 GLU cc_start: 0.7687 (mt-10) cc_final: 0.7397 (mt-10) REVERT: E 100 GLU cc_start: 0.7260 (tt0) cc_final: 0.6912 (tt0) REVERT: E 101 ASP cc_start: 0.7878 (m-30) cc_final: 0.7650 (m-30) REVERT: E 131 SER cc_start: 0.8525 (m) cc_final: 0.7984 (t) REVERT: E 159 LYS cc_start: 0.8375 (mttt) cc_final: 0.7833 (mttm) REVERT: E 212 LYS cc_start: 0.7973 (mttm) cc_final: 0.7674 (tttm) REVERT: E 231 GLU cc_start: 0.7632 (mt-10) cc_final: 0.7317 (mt-10) REVERT: F 25 GLU cc_start: 0.7699 (tp30) cc_final: 0.7248 (tp30) REVERT: F 64 VAL cc_start: 0.8234 (t) cc_final: 0.7912 (p) REVERT: F 69 GLU cc_start: 0.7312 (tt0) cc_final: 0.6766 (tt0) REVERT: F 73 HIS cc_start: 0.8669 (OUTLIER) cc_final: 0.7836 (p90) REVERT: F 125 GLU cc_start: 0.6766 (pt0) cc_final: 0.6388 (pt0) REVERT: F 164 SER cc_start: 0.8554 (m) cc_final: 0.8319 (m) REVERT: F 166 LYS cc_start: 0.8049 (tttt) cc_final: 0.7568 (tttt) REVERT: F 181 GLU cc_start: 0.7054 (pt0) cc_final: 0.6818 (pt0) REVERT: F 191 GLU cc_start: 0.7565 (tm-30) cc_final: 0.7312 (tm-30) REVERT: G 24 TYR cc_start: 0.8104 (m-10) cc_final: 0.7655 (m-80) REVERT: G 27 GLU cc_start: 0.7062 (mm-30) cc_final: 0.6433 (tm-30) REVERT: G 31 GLN cc_start: 0.8337 (mm-40) cc_final: 0.8078 (mm110) REVERT: G 39 ARG cc_start: 0.7996 (ptm-80) cc_final: 0.7498 (ptm160) REVERT: G 62 LYS cc_start: 0.7691 (mttp) cc_final: 0.7429 (mttp) REVERT: G 125 LYS cc_start: 0.7035 (mmmt) cc_final: 0.6598 (mtpt) REVERT: G 140 SER cc_start: 0.8609 (m) cc_final: 0.8195 (p) REVERT: G 157 GLN cc_start: 0.7749 (mm-40) cc_final: 0.7548 (mm-40) REVERT: G 166 GLN cc_start: 0.7657 (mm110) cc_final: 0.7420 (mm110) REVERT: G 171 TYR cc_start: 0.7979 (t80) cc_final: 0.7491 (t80) REVERT: X 9 ASP cc_start: 0.8600 (p0) cc_final: 0.8372 (p0) REVERT: X 25 GLU cc_start: 0.7335 (mt-10) cc_final: 0.7082 (mt-10) REVERT: X 43 LYS cc_start: 0.7757 (tttt) cc_final: 0.7212 (tttt) REVERT: X 52 LYS cc_start: 0.8017 (ttpt) cc_final: 0.7559 (tttt) REVERT: X 65 ARG cc_start: 0.6473 (mtm-85) cc_final: 0.6191 (mtm-85) REVERT: X 114 ASP cc_start: 0.7286 (m-30) cc_final: 0.7050 (t0) REVERT: X 141 TYR cc_start: 0.8218 (t80) cc_final: 0.7833 (t80) REVERT: X 150 MET cc_start: 0.7425 (tmm) cc_final: 0.6885 (ttm) REVERT: X 158 TYR cc_start: 0.8116 (m-10) cc_final: 0.7738 (m-80) REVERT: X 173 LYS cc_start: 0.8258 (mtmt) cc_final: 0.8043 (mttt) REVERT: X 188 GLU cc_start: 0.6549 (mt-10) cc_final: 0.6343 (mt-10) REVERT: X 222 ARG cc_start: 0.7718 (mtt180) cc_final: 0.6610 (mtt180) REVERT: X 226 LYS cc_start: 0.8307 (mttt) cc_final: 0.7766 (mttm) REVERT: o 41 ASN cc_start: 0.8347 (t0) cc_final: 0.8120 (t0) REVERT: o 51 THR cc_start: 0.8934 (OUTLIER) cc_final: 0.8709 (p) REVERT: o 59 SER cc_start: 0.8281 (t) cc_final: 0.7956 (p) REVERT: o 65 SER cc_start: 0.8633 (t) cc_final: 0.7982 (p) REVERT: o 133 ILE cc_start: 0.8523 (OUTLIER) cc_final: 0.8086 (mm) REVERT: o 147 TYR cc_start: 0.8239 (m-10) cc_final: 0.7699 (m-80) REVERT: o 200 ASN cc_start: 0.8579 (m-40) cc_final: 0.8285 (m-40) REVERT: p 57 THR cc_start: 0.8453 (p) cc_final: 0.8076 (p) REVERT: p 68 LYS cc_start: 0.8562 (mttt) cc_final: 0.8183 (mttp) REVERT: p 101 GLN cc_start: 0.8743 (mt0) cc_final: 0.8435 (mt0) REVERT: p 165 THR cc_start: 0.8062 (p) cc_final: 0.7270 (m) REVERT: p 174 MET cc_start: 0.7770 (tpp) cc_final: 0.6885 (tpp) REVERT: p 204 ASN cc_start: 0.8324 (m-40) cc_final: 0.7919 (m110) REVERT: q 38 ASP cc_start: 0.8396 (p0) cc_final: 0.8167 (p0) REVERT: q 72 LYS cc_start: 0.8418 (tppp) cc_final: 0.8157 (ttmm) REVERT: q 95 LEU cc_start: 0.9005 (mt) cc_final: 0.8735 (mp) REVERT: q 115 ASP cc_start: 0.7462 (p0) cc_final: 0.7020 (p0) REVERT: q 116 ASN cc_start: 0.8288 (m-40) cc_final: 0.7996 (m-40) REVERT: r 29 LYS cc_start: 0.8471 (tttt) cc_final: 0.8117 (ttpp) REVERT: r 30 THR cc_start: 0.8384 (p) cc_final: 0.7982 (t) REVERT: r 122 THR cc_start: 0.9034 (OUTLIER) cc_final: 0.8585 (p) REVERT: r 147 ARG cc_start: 0.8327 (mtm-85) cc_final: 0.7992 (mtm180) REVERT: r 176 ASN cc_start: 0.8225 (m-40) cc_final: 0.7993 (m-40) REVERT: r 185 ASP cc_start: 0.8137 (m-30) cc_final: 0.7727 (m-30) REVERT: s 119 ARG cc_start: 0.9082 (tpt170) cc_final: 0.8604 (tpt170) REVERT: s 126 LYS cc_start: 0.8660 (mtmm) cc_final: 0.8366 (mtmm) REVERT: s 143 TYR cc_start: 0.8664 (t80) cc_final: 0.8416 (t80) REVERT: s 151 SER cc_start: 0.8124 (t) cc_final: 0.7465 (p) REVERT: s 155 MET cc_start: 0.7018 (mpp) cc_final: 0.6678 (mtp) REVERT: t 21 VAL cc_start: 0.8899 (t) cc_final: 0.8472 (p) REVERT: t 45 ASP cc_start: 0.7359 (t70) cc_final: 0.6934 (t70) REVERT: t 82 GLN cc_start: 0.8351 (mt0) cc_final: 0.7830 (mt0) REVERT: t 103 TYR cc_start: 0.8315 (t80) cc_final: 0.8107 (t80) REVERT: t 191 SER cc_start: 0.8370 (p) cc_final: 0.8155 (p) REVERT: t 196 ASP cc_start: 0.7904 (t0) cc_final: 0.7264 (t0) REVERT: t 205 ILE cc_start: 0.8474 (OUTLIER) cc_final: 0.8131 (mt) REVERT: u 22 VAL cc_start: 0.8897 (OUTLIER) cc_final: 0.8681 (m) REVERT: u 51 ARG cc_start: 0.7878 (mtp85) cc_final: 0.7666 (mtp180) REVERT: u 78 GLU cc_start: 0.8043 (tp30) cc_final: 0.7724 (tp30) REVERT: u 94 ASP cc_start: 0.7832 (t0) cc_final: 0.7320 (t0) REVERT: u 120 ASN cc_start: 0.7731 (t0) cc_final: 0.7417 (t0) REVERT: u 230 LYS cc_start: 0.8389 (mtpp) cc_final: 0.8108 (mtpp) REVERT: a 58 ARG cc_start: 0.8010 (mtm110) cc_final: 0.7712 (mtm110) REVERT: a 107 LEU cc_start: 0.8233 (mp) cc_final: 0.8003 (tp) REVERT: a 111 MET cc_start: 0.7844 (mmm) cc_final: 0.7594 (mtp) REVERT: a 119 TYR cc_start: 0.8637 (m-80) cc_final: 0.8137 (m-10) REVERT: a 149 TYR cc_start: 0.8658 (m-80) cc_final: 0.7999 (m-80) REVERT: b 67 ASP cc_start: 0.7539 (t0) cc_final: 0.7317 (t0) REVERT: b 76 MET cc_start: 0.7339 (mtt) cc_final: 0.6802 (mtp) REVERT: b 157 SER cc_start: 0.8516 (m) cc_final: 0.7841 (p) REVERT: b 202 ILE cc_start: 0.8563 (mt) cc_final: 0.8337 (mt) REVERT: c 30 VAL cc_start: 0.8380 (m) cc_final: 0.8137 (t) REVERT: c 38 ASP cc_start: 0.8244 (p0) cc_final: 0.7637 (p0) REVERT: c 158 GLU cc_start: 0.8445 (tp30) cc_final: 0.8225 (tp30) REVERT: c 176 ARG cc_start: 0.8740 (mmm-85) cc_final: 0.8275 (mmt180) REVERT: c 196 GLU cc_start: 0.7398 (tt0) cc_final: 0.6950 (tt0) REVERT: c 203 MET cc_start: 0.8135 (mmm) cc_final: 0.7488 (mmm) REVERT: c 204 ASP cc_start: 0.6854 (p0) cc_final: 0.6612 (p0) REVERT: d 39 ASP cc_start: 0.7598 (t0) cc_final: 0.7349 (t0) REVERT: d 95 ASN cc_start: 0.8224 (p0) cc_final: 0.7926 (p0) REVERT: d 122 THR cc_start: 0.8548 (p) cc_final: 0.8176 (p) REVERT: e 143 TYR cc_start: 0.8563 (t80) cc_final: 0.8270 (t80) REVERT: e 155 MET cc_start: 0.7785 (mtm) cc_final: 0.7572 (mtm) REVERT: e 170 ASP cc_start: 0.7716 (t0) cc_final: 0.7428 (t0) REVERT: e 219 THR cc_start: 0.7848 (OUTLIER) cc_final: 0.7645 (m) REVERT: f 32 ASP cc_start: 0.7480 (p0) cc_final: 0.7255 (p0) REVERT: f 36 SER cc_start: 0.8604 (m) cc_final: 0.8241 (p) REVERT: f 37 THR cc_start: 0.7169 (OUTLIER) cc_final: 0.6957 (p) REVERT: f 127 VAL cc_start: 0.8316 (OUTLIER) cc_final: 0.7953 (t) REVERT: f 158 GLN cc_start: 0.7885 (OUTLIER) cc_final: 0.7161 (mp-120) REVERT: f 194 GLU cc_start: 0.7499 (mm-30) cc_final: 0.7251 (mm-30) REVERT: f 196 ASP cc_start: 0.7605 (t0) cc_final: 0.7214 (t0) REVERT: f 218 MET cc_start: 0.7686 (ttp) cc_final: 0.7180 (ttt) REVERT: f 220 LEU cc_start: 0.8536 (mt) cc_final: 0.8309 (mp) REVERT: g 21 TYR cc_start: 0.7701 (m-80) cc_final: 0.7382 (m-80) REVERT: g 94 ASP cc_start: 0.8150 (t0) cc_final: 0.7572 (t0) REVERT: g 119 PHE cc_start: 0.8785 (m-10) cc_final: 0.8489 (m-80) REVERT: g 120 ASN cc_start: 0.7647 (t0) cc_final: 0.7129 (t0) REVERT: g 178 ASP cc_start: 0.7627 (t0) cc_final: 0.7387 (t0) REVERT: h 14 THR cc_start: 0.8583 (p) cc_final: 0.8219 (p) REVERT: h 26 GLU cc_start: 0.7557 (mt-10) cc_final: 0.7320 (mt-10) REVERT: h 30 LYS cc_start: 0.8390 (tptt) cc_final: 0.7751 (tptt) REVERT: h 33 LYS cc_start: 0.8079 (mttt) cc_final: 0.7639 (ttmm) REVERT: h 46 ASP cc_start: 0.7875 (t70) cc_final: 0.7485 (t0) REVERT: h 62 ASP cc_start: 0.7617 (t0) cc_final: 0.7152 (t0) REVERT: h 92 GLN cc_start: 0.7364 (mp10) cc_final: 0.6875 (mp10) REVERT: h 102 ARG cc_start: 0.8519 (ttp-170) cc_final: 0.8160 (ttp80) REVERT: h 172 ASP cc_start: 0.7124 (m-30) cc_final: 0.6840 (m-30) REVERT: h 174 GLU cc_start: 0.7536 (mp0) cc_final: 0.7039 (mp0) REVERT: h 186 ASP cc_start: 0.8151 (t0) cc_final: 0.7789 (t0) outliers start: 238 outliers final: 169 residues processed: 1912 average time/residue: 0.6948 time to fit residues: 2093.2111 Evaluate side-chains 1943 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 1750 time to evaluate : 5.326 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 8 PHE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 197 GLU Chi-restraints excluded: chain i residue 221 VAL Chi-restraints excluded: chain j residue 35 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 98 THR Chi-restraints excluded: chain j residue 109 GLN Chi-restraints excluded: chain j residue 112 GLN Chi-restraints excluded: chain j residue 132 VAL Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 199 THR Chi-restraints excluded: chain j residue 207 SER Chi-restraints excluded: chain j residue 211 GLU Chi-restraints excluded: chain j residue 223 VAL Chi-restraints excluded: chain j residue 227 VAL Chi-restraints excluded: chain j residue 237 LEU Chi-restraints excluded: chain k residue 12 SER Chi-restraints excluded: chain k residue 47 GLU Chi-restraints excluded: chain k residue 69 HIS Chi-restraints excluded: chain k residue 78 LYS Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 96 LYS Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain k residue 149 THR Chi-restraints excluded: chain k residue 169 SER Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 179 LYS Chi-restraints excluded: chain k residue 216 HIS Chi-restraints excluded: chain l residue 188 SER Chi-restraints excluded: chain l residue 202 GLN Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain m residue 77 LEU Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 165 SER Chi-restraints excluded: chain m residue 173 GLU Chi-restraints excluded: chain m residue 188 ILE Chi-restraints excluded: chain m residue 227 MET Chi-restraints excluded: chain n residue 21 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 78 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 178 LYS Chi-restraints excluded: chain n residue 214 SER Chi-restraints excluded: chain n residue 236 LYS Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 92 GLN Chi-restraints excluded: chain B residue 146 GLU Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 231 THR Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 39 LYS Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 132 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain D residue 22 GLU Chi-restraints excluded: chain D residue 35 ILE Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 46 ILE Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 220 SER Chi-restraints excluded: chain D residue 239 GLU Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 115 LEU Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 156 SER Chi-restraints excluded: chain F residue 23 GLN Chi-restraints excluded: chain F residue 38 ILE Chi-restraints excluded: chain F residue 54 ILE Chi-restraints excluded: chain F residue 73 HIS Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 195 ILE Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain G residue 5 GLN Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 216 VAL Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 100 GLU Chi-restraints excluded: chain X residue 169 LYS Chi-restraints excluded: chain o residue 33 THR Chi-restraints excluded: chain o residue 48 THR Chi-restraints excluded: chain o residue 51 THR Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 133 ILE Chi-restraints excluded: chain o residue 186 VAL Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 92 GLU Chi-restraints excluded: chain p residue 98 VAL Chi-restraints excluded: chain p residue 100 SER Chi-restraints excluded: chain p residue 102 LEU Chi-restraints excluded: chain p residue 243 THR Chi-restraints excluded: chain p residue 249 GLU Chi-restraints excluded: chain q residue 51 ILE Chi-restraints excluded: chain q residue 121 CYS Chi-restraints excluded: chain q residue 136 VAL Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain r residue 168 THR Chi-restraints excluded: chain r residue 170 LEU Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain s residue 132 THR Chi-restraints excluded: chain s residue 175 ARG Chi-restraints excluded: chain s residue 187 SER Chi-restraints excluded: chain s residue 232 TYR Chi-restraints excluded: chain s residue 243 THR Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ILE Chi-restraints excluded: chain u residue 22 VAL Chi-restraints excluded: chain u residue 61 ILE Chi-restraints excluded: chain u residue 87 ILE Chi-restraints excluded: chain u residue 140 THR Chi-restraints excluded: chain u residue 149 GLN Chi-restraints excluded: chain u residue 169 GLU Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 37 VAL Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 81 ILE Chi-restraints excluded: chain a residue 117 ASP Chi-restraints excluded: chain a residue 224 TRP Chi-restraints excluded: chain b residue 43 VAL Chi-restraints excluded: chain b residue 51 VAL Chi-restraints excluded: chain b residue 64 ILE Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 235 THR Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 20 ILE Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 45 ILE Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain c residue 145 LEU Chi-restraints excluded: chain c residue 179 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 127 ASP Chi-restraints excluded: chain d residue 152 VAL Chi-restraints excluded: chain d residue 154 GLU Chi-restraints excluded: chain d residue 179 ILE Chi-restraints excluded: chain d residue 182 VAL Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 190 PHE Chi-restraints excluded: chain d residue 194 GLN Chi-restraints excluded: chain e residue 67 VAL Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 126 LYS Chi-restraints excluded: chain e residue 142 LEU Chi-restraints excluded: chain e residue 152 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 179 MET Chi-restraints excluded: chain e residue 219 THR Chi-restraints excluded: chain e residue 225 SER Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 57 VAL Chi-restraints excluded: chain f residue 114 ASN Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 158 GLN Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain g residue 55 VAL Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 140 THR Chi-restraints excluded: chain g residue 195 ARG Chi-restraints excluded: chain g residue 208 GLU Chi-restraints excluded: chain g residue 226 PHE Chi-restraints excluded: chain h residue 22 LEU Chi-restraints excluded: chain h residue 51 VAL Chi-restraints excluded: chain h residue 58 ASP Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 111 VAL Chi-restraints excluded: chain h residue 190 SER Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain h residue 215 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 614 random chunks: chunk 366 optimal weight: 3.9990 chunk 236 optimal weight: 0.8980 chunk 353 optimal weight: 0.0570 chunk 178 optimal weight: 0.9990 chunk 116 optimal weight: 2.9990 chunk 114 optimal weight: 0.9990 chunk 376 optimal weight: 1.9990 chunk 403 optimal weight: 0.9990 chunk 292 optimal weight: 1.9990 chunk 55 optimal weight: 0.0050 chunk 465 optimal weight: 0.0020 overall best weight: 0.3922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: i 109 GLN j 123 GLN k 116 GLN m 5 GLN m 60 GLN m 121 GLN m 200 GLN ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 65 ASN ** F 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 73 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 154 GLN p 48 GLN q 89 ASN s 84 GLN ** s 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 71 GLN ** t 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 75 GLN c 89 ASN c 116 ASN d 31 ASN d 194 GLN ** e 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 158 GLN ** g 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 89 ASN h 221 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7666 moved from start: 0.5074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 49234 Z= 0.190 Angle : 0.570 11.692 66584 Z= 0.301 Chirality : 0.044 0.232 7456 Planarity : 0.004 0.083 8590 Dihedral : 4.589 54.382 6820 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 11.00 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.76 % Favored : 97.19 % Rotamer: Outliers : 4.38 % Allowed : 24.28 % Favored : 71.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.11), residues: 6200 helix: 1.85 (0.11), residues: 2342 sheet: -0.09 (0.13), residues: 1506 loop : -0.52 (0.13), residues: 2352 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 159 HIS 0.005 0.001 HIS X 201 PHE 0.020 0.001 PHE i 173 TYR 0.029 0.001 TYR G 153 ARG 0.009 0.000 ARG G 122 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1989 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 226 poor density : 1763 time to evaluate : 4.982 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 9 SER cc_start: 0.8676 (t) cc_final: 0.8322 (t) REVERT: i 11 THR cc_start: 0.8567 (m) cc_final: 0.8251 (m) REVERT: i 33 GLN cc_start: 0.7945 (mt0) cc_final: 0.7737 (mt0) REVERT: i 36 LEU cc_start: 0.8530 (OUTLIER) cc_final: 0.8227 (pp) REVERT: i 49 GLU cc_start: 0.7363 (pt0) cc_final: 0.7021 (pt0) REVERT: i 95 GLU cc_start: 0.7753 (mm-30) cc_final: 0.7303 (mm-30) REVERT: i 118 MET cc_start: 0.8172 (mtp) cc_final: 0.7722 (mtp) REVERT: i 147 TYR cc_start: 0.8910 (m-80) cc_final: 0.8596 (m-80) REVERT: i 159 LYS cc_start: 0.8552 (mttm) cc_final: 0.7927 (mmtt) REVERT: i 166 ASN cc_start: 0.8453 (t0) cc_final: 0.8251 (t0) REVERT: i 175 GLU cc_start: 0.7834 (tt0) cc_final: 0.7448 (tm-30) REVERT: i 183 GLU cc_start: 0.7135 (mm-30) cc_final: 0.6706 (mm-30) REVERT: i 197 GLU cc_start: 0.7747 (OUTLIER) cc_final: 0.7368 (tm-30) REVERT: i 199 PHE cc_start: 0.7675 (t80) cc_final: 0.6920 (t80) REVERT: i 206 LYS cc_start: 0.7611 (mtpt) cc_final: 0.7366 (mtpt) REVERT: i 213 ILE cc_start: 0.8495 (mt) cc_final: 0.8272 (mt) REVERT: j 5 TYR cc_start: 0.8777 (m-80) cc_final: 0.8266 (m-80) REVERT: j 8 ARG cc_start: 0.7889 (mtt90) cc_final: 0.7415 (mtt90) REVERT: j 21 VAL cc_start: 0.8341 (m) cc_final: 0.8087 (t) REVERT: j 22 GLU cc_start: 0.7424 (mt-10) cc_final: 0.7062 (mt-10) REVERT: j 40 LYS cc_start: 0.8514 (ttpp) cc_final: 0.8213 (ttpp) REVERT: j 48 GLU cc_start: 0.7300 (tm-30) cc_final: 0.7008 (tm-30) REVERT: j 49 LYS cc_start: 0.8021 (mttp) cc_final: 0.7768 (mttp) REVERT: j 70 ASP cc_start: 0.7790 (m-30) cc_final: 0.7293 (m-30) REVERT: j 76 VAL cc_start: 0.8451 (OUTLIER) cc_final: 0.8041 (p) REVERT: j 93 GLN cc_start: 0.7470 (mt0) cc_final: 0.7256 (mt0) REVERT: j 102 GLN cc_start: 0.8889 (mm110) cc_final: 0.8539 (mm110) REVERT: j 109 GLN cc_start: 0.8173 (OUTLIER) cc_final: 0.7886 (mt0) REVERT: j 141 LYS cc_start: 0.8735 (pttm) cc_final: 0.8520 (pttp) REVERT: j 156 TYR cc_start: 0.8293 (p90) cc_final: 0.7996 (p90) REVERT: j 159 TRP cc_start: 0.8603 (m100) cc_final: 0.8332 (m100) REVERT: j 160 LYS cc_start: 0.8365 (mttt) cc_final: 0.7805 (mttt) REVERT: j 167 ASN cc_start: 0.8423 (t0) cc_final: 0.8164 (t0) REVERT: j 218 LEU cc_start: 0.8718 (OUTLIER) cc_final: 0.8393 (mt) REVERT: j 220 SER cc_start: 0.8992 (m) cc_final: 0.8723 (t) REVERT: j 223 VAL cc_start: 0.8849 (OUTLIER) cc_final: 0.8455 (m) REVERT: j 238 THR cc_start: 0.8610 (t) cc_final: 0.8389 (p) REVERT: k 12 SER cc_start: 0.8591 (OUTLIER) cc_final: 0.8113 (p) REVERT: k 16 HIS cc_start: 0.8398 (m90) cc_final: 0.8134 (m-70) REVERT: k 78 LYS cc_start: 0.8230 (OUTLIER) cc_final: 0.8008 (mmtp) REVERT: k 106 GLU cc_start: 0.7766 (tm-30) cc_final: 0.7305 (tm-30) REVERT: k 115 LEU cc_start: 0.8129 (tp) cc_final: 0.7755 (tt) REVERT: k 121 GLN cc_start: 0.7951 (tt0) cc_final: 0.7339 (tt0) REVERT: k 122 SER cc_start: 0.8800 (m) cc_final: 0.8228 (p) REVERT: k 137 PHE cc_start: 0.8434 (m-80) cc_final: 0.8074 (m-80) REVERT: k 149 THR cc_start: 0.7990 (OUTLIER) cc_final: 0.7719 (t) REVERT: k 152 SER cc_start: 0.8602 (t) cc_final: 0.8203 (p) REVERT: k 155 PHE cc_start: 0.8701 (p90) cc_final: 0.8227 (p90) REVERT: k 176 LYS cc_start: 0.8199 (OUTLIER) cc_final: 0.7969 (mttt) REVERT: k 179 LYS cc_start: 0.7851 (OUTLIER) cc_final: 0.7600 (mptt) REVERT: k 185 GLU cc_start: 0.7839 (mp0) cc_final: 0.7395 (mp0) REVERT: k 212 LYS cc_start: 0.8683 (tptp) cc_final: 0.8328 (tptp) REVERT: k 216 HIS cc_start: 0.7759 (OUTLIER) cc_final: 0.6405 (p-80) REVERT: k 218 LEU cc_start: 0.8141 (mt) cc_final: 0.7939 (mt) REVERT: k 229 GLU cc_start: 0.8091 (tp30) cc_final: 0.7746 (tp30) REVERT: k 231 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7594 (mt-10) REVERT: l 64 VAL cc_start: 0.8773 (t) cc_final: 0.8483 (p) REVERT: l 72 ASP cc_start: 0.7899 (t0) cc_final: 0.7446 (t0) REVERT: l 100 ARG cc_start: 0.8635 (mtt-85) cc_final: 0.8118 (mtt90) REVERT: l 101 PHE cc_start: 0.8846 (t80) cc_final: 0.8509 (t80) REVERT: l 125 GLU cc_start: 0.6430 (mt-10) cc_final: 0.6092 (mt-10) REVERT: l 131 MET cc_start: 0.6542 (mmt) cc_final: 0.6154 (mmt) REVERT: l 161 TRP cc_start: 0.7363 (p90) cc_final: 0.6735 (p90) REVERT: l 172 SER cc_start: 0.8364 (m) cc_final: 0.8049 (t) REVERT: l 178 SER cc_start: 0.8722 (t) cc_final: 0.8373 (m) REVERT: l 214 ASP cc_start: 0.7390 (t0) cc_final: 0.7177 (m-30) REVERT: l 219 SER cc_start: 0.8144 (OUTLIER) cc_final: 0.7595 (m) REVERT: l 221 THR cc_start: 0.8644 (p) cc_final: 0.8411 (p) REVERT: m 6 TYR cc_start: 0.8353 (m-10) cc_final: 0.8067 (m-10) REVERT: m 21 GLN cc_start: 0.8275 (mm-40) cc_final: 0.7972 (mm110) REVERT: m 27 GLU cc_start: 0.7253 (mm-30) cc_final: 0.6985 (mm-30) REVERT: m 67 ASP cc_start: 0.7192 (p0) cc_final: 0.6899 (p0) REVERT: m 91 GLU cc_start: 0.7141 (mm-30) cc_final: 0.6672 (mm-30) REVERT: m 122 ARG cc_start: 0.8149 (mtm-85) cc_final: 0.7913 (mtt90) REVERT: m 155 GLU cc_start: 0.7239 (tt0) cc_final: 0.6961 (tt0) REVERT: m 185 ASP cc_start: 0.8167 (m-30) cc_final: 0.7712 (m-30) REVERT: m 231 LEU cc_start: 0.8830 (tp) cc_final: 0.8581 (tt) REVERT: n 9 ASP cc_start: 0.7997 (p0) cc_final: 0.7511 (p0) REVERT: n 10 LEU cc_start: 0.8556 (mm) cc_final: 0.8240 (mp) REVERT: n 14 THR cc_start: 0.8863 (m) cc_final: 0.8549 (p) REVERT: n 25 GLU cc_start: 0.7601 (mt-10) cc_final: 0.6962 (mp0) REVERT: n 32 ASP cc_start: 0.7488 (m-30) cc_final: 0.7070 (m-30) REVERT: n 52 LYS cc_start: 0.8385 (ttpt) cc_final: 0.7933 (ttpt) REVERT: n 67 ILE cc_start: 0.8307 (mp) cc_final: 0.8104 (mp) REVERT: n 99 TYR cc_start: 0.8991 (t80) cc_final: 0.8579 (t80) REVERT: n 100 GLU cc_start: 0.7553 (tp30) cc_final: 0.7088 (tp30) REVERT: n 110 LYS cc_start: 0.8490 (tttt) cc_final: 0.7586 (tttp) REVERT: n 114 ASP cc_start: 0.7600 (m-30) cc_final: 0.7080 (m-30) REVERT: n 118 SER cc_start: 0.8762 (t) cc_final: 0.8363 (m) REVERT: n 119 TYR cc_start: 0.8639 (t80) cc_final: 0.8244 (t80) REVERT: n 130 ARG cc_start: 0.8490 (ttp80) cc_final: 0.7825 (ttp80) REVERT: n 143 ARG cc_start: 0.8044 (ptt90) cc_final: 0.7649 (ptt90) REVERT: n 150 MET cc_start: 0.8040 (tmm) cc_final: 0.7832 (tmm) REVERT: n 159 ARG cc_start: 0.8216 (ttp-110) cc_final: 0.8002 (ttm110) REVERT: n 187 ARG cc_start: 0.8504 (ttt90) cc_final: 0.8218 (mtt90) REVERT: n 188 GLU cc_start: 0.8614 (mt-10) cc_final: 0.7418 (mp0) REVERT: n 196 ILE cc_start: 0.8821 (mt) cc_final: 0.8513 (mm) REVERT: n 199 LYS cc_start: 0.8155 (mttt) cc_final: 0.7862 (ttpt) REVERT: n 212 GLU cc_start: 0.6984 (tm-30) cc_final: 0.6614 (tm-30) REVERT: n 232 LEU cc_start: 0.8402 (tt) cc_final: 0.8148 (tp) REVERT: B 32 VAL cc_start: 0.8537 (t) cc_final: 0.8333 (m) REVERT: B 59 LYS cc_start: 0.8440 (mttt) cc_final: 0.8102 (mptt) REVERT: B 102 ARG cc_start: 0.8333 (ttp-110) cc_final: 0.7912 (ttm-80) REVERT: B 108 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7150 (mm-30) REVERT: B 122 SER cc_start: 0.7927 (m) cc_final: 0.7535 (p) REVERT: B 124 VAL cc_start: 0.8003 (t) cc_final: 0.7679 (t) REVERT: B 153 LYS cc_start: 0.7918 (tttm) cc_final: 0.7620 (tttp) REVERT: B 195 VAL cc_start: 0.8484 (t) cc_final: 0.8046 (m) REVERT: C 52 LEU cc_start: 0.7850 (mt) cc_final: 0.7546 (mt) REVERT: C 119 GLN cc_start: 0.8269 (tm-30) cc_final: 0.8018 (tm-30) REVERT: C 120 GLU cc_start: 0.7585 (tt0) cc_final: 0.7198 (tt0) REVERT: D 22 GLU cc_start: 0.7577 (OUTLIER) cc_final: 0.7141 (mp0) REVERT: D 28 ILE cc_start: 0.8484 (mt) cc_final: 0.8230 (mt) REVERT: D 41 ASP cc_start: 0.6629 (t70) cc_final: 0.6157 (t70) REVERT: D 48 GLU cc_start: 0.8005 (pp20) cc_final: 0.7700 (pp20) REVERT: D 49 LYS cc_start: 0.8436 (mttt) cc_final: 0.7790 (mtmm) REVERT: D 92 VAL cc_start: 0.8758 (t) cc_final: 0.8506 (p) REVERT: D 108 GLU cc_start: 0.7777 (tp30) cc_final: 0.7295 (tp30) REVERT: D 159 TRP cc_start: 0.8767 (m100) cc_final: 0.8340 (m100) REVERT: D 172 GLN cc_start: 0.8283 (tp40) cc_final: 0.7948 (mm-40) REVERT: D 210 LEU cc_start: 0.7766 (tt) cc_final: 0.7440 (mt) REVERT: D 218 LEU cc_start: 0.7940 (mm) cc_final: 0.7720 (mt) REVERT: D 224 LYS cc_start: 0.6849 (mmtt) cc_final: 0.6628 (mmtt) REVERT: D 239 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7061 (mp0) REVERT: E 100 GLU cc_start: 0.7234 (tt0) cc_final: 0.6864 (tt0) REVERT: E 131 SER cc_start: 0.8525 (m) cc_final: 0.8167 (t) REVERT: E 159 LYS cc_start: 0.8332 (mttt) cc_final: 0.7736 (mttm) REVERT: E 212 LYS cc_start: 0.7995 (mttm) cc_final: 0.7716 (tttm) REVERT: E 231 GLU cc_start: 0.7629 (mt-10) cc_final: 0.7311 (mt-10) REVERT: F 23 GLN cc_start: 0.8402 (OUTLIER) cc_final: 0.8165 (mm-40) REVERT: F 25 GLU cc_start: 0.7727 (tp30) cc_final: 0.7360 (tp30) REVERT: F 64 VAL cc_start: 0.8218 (t) cc_final: 0.7913 (p) REVERT: F 69 GLU cc_start: 0.7309 (tt0) cc_final: 0.6755 (tt0) REVERT: F 164 SER cc_start: 0.8543 (m) cc_final: 0.8326 (m) REVERT: F 166 LYS cc_start: 0.8041 (tttt) cc_final: 0.7571 (tttt) REVERT: F 181 GLU cc_start: 0.6995 (pt0) cc_final: 0.6761 (pt0) REVERT: G 24 TYR cc_start: 0.8113 (m-10) cc_final: 0.7585 (m-80) REVERT: G 27 GLU cc_start: 0.7041 (mm-30) cc_final: 0.6421 (tm-30) REVERT: G 31 GLN cc_start: 0.8349 (mm-40) cc_final: 0.8099 (mm110) REVERT: G 39 ARG cc_start: 0.7989 (ptm-80) cc_final: 0.7645 (ptm160) REVERT: G 62 LYS cc_start: 0.7713 (mttp) cc_final: 0.7431 (mttp) REVERT: G 140 SER cc_start: 0.8563 (m) cc_final: 0.8180 (p) REVERT: G 157 GLN cc_start: 0.7648 (mm-40) cc_final: 0.7429 (mm-40) REVERT: G 166 GLN cc_start: 0.7640 (mm110) cc_final: 0.7408 (mm110) REVERT: G 171 TYR cc_start: 0.8003 (t80) cc_final: 0.7481 (t80) REVERT: X 43 LYS cc_start: 0.7718 (tttt) cc_final: 0.7220 (tttt) REVERT: X 52 LYS cc_start: 0.8013 (ttpt) cc_final: 0.7557 (tttt) REVERT: X 53 LEU cc_start: 0.8529 (mp) cc_final: 0.8166 (mt) REVERT: X 65 ARG cc_start: 0.6454 (mtm-85) cc_final: 0.6181 (mtm-85) REVERT: X 141 TYR cc_start: 0.8181 (t80) cc_final: 0.7809 (t80) REVERT: X 150 MET cc_start: 0.7442 (tmm) cc_final: 0.6829 (ttm) REVERT: X 158 TYR cc_start: 0.8093 (m-10) cc_final: 0.7695 (m-80) REVERT: X 173 LYS cc_start: 0.8268 (mtmt) cc_final: 0.8042 (mttt) REVERT: X 188 GLU cc_start: 0.6523 (mt-10) cc_final: 0.6304 (mt-10) REVERT: X 195 LYS cc_start: 0.8042 (tttt) cc_final: 0.7557 (tttt) REVERT: X 222 ARG cc_start: 0.7664 (mtt180) cc_final: 0.6649 (mtt180) REVERT: X 226 LYS cc_start: 0.8298 (mttt) cc_final: 0.7756 (mttm) REVERT: o 41 ASN cc_start: 0.8293 (t0) cc_final: 0.8089 (t0) REVERT: o 51 THR cc_start: 0.8910 (OUTLIER) cc_final: 0.8694 (p) REVERT: o 59 SER cc_start: 0.8252 (t) cc_final: 0.7956 (p) REVERT: o 65 SER cc_start: 0.8601 (t) cc_final: 0.7965 (p) REVERT: o 133 ILE cc_start: 0.8503 (OUTLIER) cc_final: 0.8122 (mm) REVERT: o 200 ASN cc_start: 0.8582 (m-40) cc_final: 0.8291 (m-40) REVERT: p 48 GLN cc_start: 0.7661 (OUTLIER) cc_final: 0.7413 (pp30) REVERT: p 49 ASP cc_start: 0.7837 (m-30) cc_final: 0.7446 (m-30) REVERT: p 57 THR cc_start: 0.8428 (p) cc_final: 0.8007 (p) REVERT: p 68 LYS cc_start: 0.8566 (mttt) cc_final: 0.8191 (mttp) REVERT: p 101 GLN cc_start: 0.8737 (mt0) cc_final: 0.8432 (mt0) REVERT: p 165 THR cc_start: 0.8069 (p) cc_final: 0.7663 (m) REVERT: p 174 MET cc_start: 0.7747 (tpp) cc_final: 0.6841 (tpp) REVERT: p 204 ASN cc_start: 0.8328 (m-40) cc_final: 0.7919 (m110) REVERT: q 72 LYS cc_start: 0.8414 (tppp) cc_final: 0.8188 (ttmm) REVERT: q 115 ASP cc_start: 0.7440 (p0) cc_final: 0.6993 (p0) REVERT: q 116 ASN cc_start: 0.8264 (m-40) cc_final: 0.8056 (m-40) REVERT: r 2 GLU cc_start: 0.6317 (mp0) cc_final: 0.6062 (mt-10) REVERT: r 29 LYS cc_start: 0.8432 (tttt) cc_final: 0.8097 (ttpp) REVERT: r 30 THR cc_start: 0.8356 (p) cc_final: 0.7965 (t) REVERT: r 37 LYS cc_start: 0.7844 (mtpt) cc_final: 0.7603 (ttpp) REVERT: r 122 THR cc_start: 0.9019 (OUTLIER) cc_final: 0.8597 (p) REVERT: r 147 ARG cc_start: 0.8300 (mtm-85) cc_final: 0.7984 (mtm180) REVERT: r 176 ASN cc_start: 0.8211 (m-40) cc_final: 0.7984 (m-40) REVERT: r 185 ASP cc_start: 0.8113 (m-30) cc_final: 0.7717 (m-30) REVERT: s 119 ARG cc_start: 0.9044 (tpt170) cc_final: 0.8687 (tpt170) REVERT: s 126 LYS cc_start: 0.8657 (mtmm) cc_final: 0.8387 (mtmm) REVERT: s 143 TYR cc_start: 0.8632 (t80) cc_final: 0.8417 (t80) REVERT: s 151 SER cc_start: 0.8113 (t) cc_final: 0.7438 (p) REVERT: s 155 MET cc_start: 0.6987 (mpp) cc_final: 0.6667 (mtp) REVERT: t 21 VAL cc_start: 0.8935 (t) cc_final: 0.8555 (p) REVERT: t 45 ASP cc_start: 0.7345 (t70) cc_final: 0.6922 (t70) REVERT: t 82 GLN cc_start: 0.8307 (mt0) cc_final: 0.7748 (mt0) REVERT: t 103 TYR cc_start: 0.8329 (t80) cc_final: 0.8108 (t80) REVERT: t 191 SER cc_start: 0.8363 (p) cc_final: 0.8151 (p) REVERT: t 196 ASP cc_start: 0.7808 (t0) cc_final: 0.7174 (t0) REVERT: t 205 ILE cc_start: 0.8465 (OUTLIER) cc_final: 0.8120 (mt) REVERT: u 22 VAL cc_start: 0.8888 (OUTLIER) cc_final: 0.8663 (m) REVERT: u 51 ARG cc_start: 0.7884 (mtp85) cc_final: 0.7667 (mtp180) REVERT: u 61 ILE cc_start: 0.7958 (OUTLIER) cc_final: 0.7666 (mm) REVERT: u 78 GLU cc_start: 0.8020 (tp30) cc_final: 0.6664 (tp30) REVERT: u 82 TYR cc_start: 0.8460 (m-10) cc_final: 0.7589 (m-80) REVERT: u 94 ASP cc_start: 0.7882 (t0) cc_final: 0.7278 (t0) REVERT: u 120 ASN cc_start: 0.7727 (t0) cc_final: 0.7427 (t0) REVERT: u 230 LYS cc_start: 0.8377 (mtpp) cc_final: 0.8107 (mtpp) REVERT: a 58 ARG cc_start: 0.7997 (mtm110) cc_final: 0.7687 (mtm110) REVERT: a 107 LEU cc_start: 0.8199 (mp) cc_final: 0.7972 (tp) REVERT: a 111 MET cc_start: 0.7824 (mmm) cc_final: 0.7608 (mtp) REVERT: a 119 TYR cc_start: 0.8640 (m-80) cc_final: 0.8195 (m-10) REVERT: a 149 TYR cc_start: 0.8663 (m-80) cc_final: 0.7956 (m-80) REVERT: b 67 ASP cc_start: 0.7546 (t0) cc_final: 0.7297 (t0) REVERT: b 76 MET cc_start: 0.7312 (mtt) cc_final: 0.7069 (mtt) REVERT: b 157 SER cc_start: 0.8518 (m) cc_final: 0.8191 (t) REVERT: b 179 SER cc_start: 0.8237 (p) cc_final: 0.7680 (p) REVERT: b 191 VAL cc_start: 0.8663 (m) cc_final: 0.8448 (p) REVERT: b 202 ILE cc_start: 0.8518 (mt) cc_final: 0.8288 (mt) REVERT: c 30 VAL cc_start: 0.8346 (m) cc_final: 0.8096 (t) REVERT: c 38 ASP cc_start: 0.8230 (p0) cc_final: 0.7730 (p0) REVERT: c 104 PHE cc_start: 0.8187 (m-80) cc_final: 0.7935 (m-80) REVERT: c 158 GLU cc_start: 0.8356 (tp30) cc_final: 0.8142 (tp30) REVERT: c 176 ARG cc_start: 0.8741 (mmm-85) cc_final: 0.8263 (mmt180) REVERT: c 196 GLU cc_start: 0.7408 (tt0) cc_final: 0.7129 (tt0) REVERT: c 203 MET cc_start: 0.8112 (mmm) cc_final: 0.7473 (mmm) REVERT: d 39 ASP cc_start: 0.7594 (t0) cc_final: 0.7328 (t0) REVERT: d 95 ASN cc_start: 0.8130 (p0) cc_final: 0.7835 (p0) REVERT: d 122 THR cc_start: 0.8551 (p) cc_final: 0.8173 (p) REVERT: e 140 ASN cc_start: 0.8161 (m110) cc_final: 0.7830 (m-40) REVERT: e 143 TYR cc_start: 0.8554 (t80) cc_final: 0.8330 (t80) REVERT: e 146 ARG cc_start: 0.8187 (OUTLIER) cc_final: 0.7698 (ptp-170) REVERT: e 170 ASP cc_start: 0.7718 (t0) cc_final: 0.7445 (t0) REVERT: e 219 THR cc_start: 0.7799 (OUTLIER) cc_final: 0.7576 (m) REVERT: f 12 ASP cc_start: 0.7917 (t0) cc_final: 0.7683 (t0) REVERT: f 32 ASP cc_start: 0.7519 (p0) cc_final: 0.7263 (p0) REVERT: f 36 SER cc_start: 0.8605 (m) cc_final: 0.8249 (p) REVERT: f 37 THR cc_start: 0.7162 (OUTLIER) cc_final: 0.6958 (p) REVERT: f 127 VAL cc_start: 0.8324 (OUTLIER) cc_final: 0.7978 (t) REVERT: f 194 GLU cc_start: 0.7401 (mm-30) cc_final: 0.7156 (mm-30) REVERT: f 196 ASP cc_start: 0.7573 (t0) cc_final: 0.7193 (t0) REVERT: f 218 MET cc_start: 0.7703 (ttp) cc_final: 0.7415 (ttm) REVERT: g 21 TYR cc_start: 0.7656 (m-80) cc_final: 0.7396 (m-80) REVERT: g 94 ASP cc_start: 0.8143 (t0) cc_final: 0.7588 (t0) REVERT: g 120 ASN cc_start: 0.7654 (t0) cc_final: 0.7150 (t0) REVERT: g 178 ASP cc_start: 0.7591 (t0) cc_final: 0.7374 (t0) REVERT: g 185 LYS cc_start: 0.8388 (ttmt) cc_final: 0.8100 (ttpt) REVERT: h 30 LYS cc_start: 0.8380 (tptt) cc_final: 0.7740 (tptt) REVERT: h 33 LYS cc_start: 0.8022 (mttt) cc_final: 0.7572 (ttmm) REVERT: h 46 ASP cc_start: 0.7904 (t70) cc_final: 0.7511 (t0) REVERT: h 62 ASP cc_start: 0.7614 (t0) cc_final: 0.7133 (t70) REVERT: h 92 GLN cc_start: 0.7351 (mp10) cc_final: 0.6880 (mp10) REVERT: h 102 ARG cc_start: 0.8508 (ttp-170) cc_final: 0.8173 (ttp80) REVERT: h 172 ASP cc_start: 0.7143 (m-30) cc_final: 0.6911 (m-30) REVERT: h 174 GLU cc_start: 0.7534 (mp0) cc_final: 0.7243 (mp0) REVERT: h 186 ASP cc_start: 0.8166 (t0) cc_final: 0.7826 (t0) REVERT: h 236 ASP cc_start: 0.8091 (t0) cc_final: 0.7729 (m-30) outliers start: 226 outliers final: 169 residues processed: 1877 average time/residue: 0.6702 time to fit residues: 1971.9491 Evaluate side-chains 1937 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 196 poor density : 1741 time to evaluate : 6.279 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 8 PHE Chi-restraints excluded: chain i residue 36 LEU Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 197 GLU Chi-restraints excluded: chain i residue 221 VAL Chi-restraints excluded: chain j residue 35 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 98 THR Chi-restraints excluded: chain j residue 109 GLN Chi-restraints excluded: chain j residue 112 GLN Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 199 THR Chi-restraints excluded: chain j residue 207 SER Chi-restraints excluded: chain j residue 211 GLU Chi-restraints excluded: chain j residue 218 LEU Chi-restraints excluded: chain j residue 223 VAL Chi-restraints excluded: chain j residue 227 VAL Chi-restraints excluded: chain j residue 237 LEU Chi-restraints excluded: chain k residue 12 SER Chi-restraints excluded: chain k residue 69 HIS Chi-restraints excluded: chain k residue 78 LYS Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 96 LYS Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain k residue 149 THR Chi-restraints excluded: chain k residue 169 SER Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 179 LYS Chi-restraints excluded: chain k residue 205 LEU Chi-restraints excluded: chain k residue 216 HIS Chi-restraints excluded: chain l residue 180 GLN Chi-restraints excluded: chain l residue 188 SER Chi-restraints excluded: chain l residue 202 GLN Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain m residue 5 GLN Chi-restraints excluded: chain m residue 77 LEU Chi-restraints excluded: chain m residue 165 SER Chi-restraints excluded: chain m residue 173 GLU Chi-restraints excluded: chain m residue 180 ASP Chi-restraints excluded: chain m residue 188 ILE Chi-restraints excluded: chain m residue 227 MET Chi-restraints excluded: chain n residue 12 VAL Chi-restraints excluded: chain n residue 21 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 78 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 211 LEU Chi-restraints excluded: chain n residue 214 SER Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 22 LEU Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 92 GLN Chi-restraints excluded: chain B residue 146 GLU Chi-restraints excluded: chain B residue 231 THR Chi-restraints excluded: chain C residue 39 LYS Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 132 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain D residue 13 SER Chi-restraints excluded: chain D residue 22 GLU Chi-restraints excluded: chain D residue 35 ILE Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 46 ILE Chi-restraints excluded: chain D residue 93 GLN Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 239 GLU Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 156 SER Chi-restraints excluded: chain E residue 226 ILE Chi-restraints excluded: chain F residue 23 GLN Chi-restraints excluded: chain F residue 54 ILE Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain G residue 5 GLN Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 216 VAL Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 100 GLU Chi-restraints excluded: chain X residue 169 LYS Chi-restraints excluded: chain o residue 33 THR Chi-restraints excluded: chain o residue 48 THR Chi-restraints excluded: chain o residue 51 THR Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 133 ILE Chi-restraints excluded: chain o residue 148 LEU Chi-restraints excluded: chain o residue 186 VAL Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 48 GLN Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 92 GLU Chi-restraints excluded: chain p residue 98 VAL Chi-restraints excluded: chain p residue 100 SER Chi-restraints excluded: chain p residue 102 LEU Chi-restraints excluded: chain p residue 243 THR Chi-restraints excluded: chain p residue 249 GLU Chi-restraints excluded: chain p residue 256 THR Chi-restraints excluded: chain q residue 37 THR Chi-restraints excluded: chain q residue 51 ILE Chi-restraints excluded: chain q residue 121 CYS Chi-restraints excluded: chain q residue 136 VAL Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 117 ILE Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain r residue 168 THR Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain s residue 132 THR Chi-restraints excluded: chain s residue 187 SER Chi-restraints excluded: chain s residue 243 THR Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ILE Chi-restraints excluded: chain u residue 22 VAL Chi-restraints excluded: chain u residue 61 ILE Chi-restraints excluded: chain u residue 87 ILE Chi-restraints excluded: chain u residue 140 THR Chi-restraints excluded: chain u residue 149 GLN Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 37 VAL Chi-restraints excluded: chain a residue 81 ILE Chi-restraints excluded: chain a residue 117 ASP Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 224 TRP Chi-restraints excluded: chain b residue 43 VAL Chi-restraints excluded: chain b residue 51 VAL Chi-restraints excluded: chain b residue 64 ILE Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain b residue 211 ASN Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 235 THR Chi-restraints excluded: chain b residue 258 LEU Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 20 ILE Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 45 ILE Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain c residue 123 MET Chi-restraints excluded: chain c residue 145 LEU Chi-restraints excluded: chain c residue 179 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 100 ASN Chi-restraints excluded: chain d residue 127 ASP Chi-restraints excluded: chain d residue 152 VAL Chi-restraints excluded: chain d residue 154 GLU Chi-restraints excluded: chain d residue 182 VAL Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 190 PHE Chi-restraints excluded: chain d residue 194 GLN Chi-restraints excluded: chain e residue 67 VAL Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 142 LEU Chi-restraints excluded: chain e residue 146 ARG Chi-restraints excluded: chain e residue 152 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 169 VAL Chi-restraints excluded: chain e residue 179 MET Chi-restraints excluded: chain e residue 219 THR Chi-restraints excluded: chain e residue 225 SER Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 57 VAL Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain g residue 55 VAL Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 140 THR Chi-restraints excluded: chain g residue 195 ARG Chi-restraints excluded: chain g residue 226 PHE Chi-restraints excluded: chain h residue 22 LEU Chi-restraints excluded: chain h residue 51 VAL Chi-restraints excluded: chain h residue 58 ASP Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 79 LEU Chi-restraints excluded: chain h residue 111 VAL Chi-restraints excluded: chain h residue 190 SER Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain h residue 215 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 614 random chunks: chunk 538 optimal weight: 0.7980 chunk 566 optimal weight: 0.6980 chunk 517 optimal weight: 2.9990 chunk 551 optimal weight: 1.9990 chunk 331 optimal weight: 0.9990 chunk 240 optimal weight: 2.9990 chunk 433 optimal weight: 0.7980 chunk 169 optimal weight: 0.1980 chunk 498 optimal weight: 1.9990 chunk 521 optimal weight: 0.1980 chunk 549 optimal weight: 1.9990 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: j 20 GLN k 116 GLN ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 23 GLN ** F 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 73 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 154 GLN q 89 ASN s 84 GLN ** s 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 71 GLN ** t 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 75 GLN ** c 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 114 ASN ** g 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 89 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7672 moved from start: 0.5171 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 49234 Z= 0.217 Angle : 0.582 11.663 66584 Z= 0.307 Chirality : 0.044 0.228 7456 Planarity : 0.004 0.082 8590 Dihedral : 4.586 53.874 6820 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 11.12 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.95 % Favored : 97.03 % Rotamer: Outliers : 4.42 % Allowed : 24.46 % Favored : 71.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.11), residues: 6200 helix: 1.84 (0.11), residues: 2344 sheet: -0.07 (0.13), residues: 1510 loop : -0.52 (0.13), residues: 2346 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 159 HIS 0.005 0.001 HIS X 201 PHE 0.019 0.001 PHE i 173 TYR 0.029 0.001 TYR p 47 ARG 0.014 0.000 ARG e 128 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1974 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 1746 time to evaluate : 6.002 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 9 SER cc_start: 0.8686 (t) cc_final: 0.8322 (t) REVERT: i 11 THR cc_start: 0.8550 (m) cc_final: 0.8226 (m) REVERT: i 36 LEU cc_start: 0.8534 (OUTLIER) cc_final: 0.8231 (pp) REVERT: i 49 GLU cc_start: 0.7355 (pt0) cc_final: 0.7011 (pt0) REVERT: i 95 GLU cc_start: 0.7768 (mm-30) cc_final: 0.7311 (mm-30) REVERT: i 101 TYR cc_start: 0.8178 (OUTLIER) cc_final: 0.6953 (m-80) REVERT: i 118 MET cc_start: 0.8178 (mtp) cc_final: 0.7748 (mtp) REVERT: i 119 GLN cc_start: 0.8766 (tm-30) cc_final: 0.8535 (tm-30) REVERT: i 147 TYR cc_start: 0.8918 (m-80) cc_final: 0.8613 (m-80) REVERT: i 159 LYS cc_start: 0.8553 (mttm) cc_final: 0.7931 (mmtt) REVERT: i 175 GLU cc_start: 0.7823 (tt0) cc_final: 0.7457 (tm-30) REVERT: i 197 GLU cc_start: 0.7751 (OUTLIER) cc_final: 0.7370 (tm-30) REVERT: i 199 PHE cc_start: 0.7690 (t80) cc_final: 0.6946 (t80) REVERT: i 206 LYS cc_start: 0.7637 (mtpt) cc_final: 0.7391 (mtpt) REVERT: i 213 ILE cc_start: 0.8482 (mt) cc_final: 0.8271 (mt) REVERT: j 5 TYR cc_start: 0.8806 (m-80) cc_final: 0.8290 (m-80) REVERT: j 8 ARG cc_start: 0.7907 (mtt90) cc_final: 0.7456 (mtt90) REVERT: j 21 VAL cc_start: 0.8387 (m) cc_final: 0.8147 (t) REVERT: j 22 GLU cc_start: 0.7445 (mt-10) cc_final: 0.7065 (mt-10) REVERT: j 40 LYS cc_start: 0.8510 (ttpp) cc_final: 0.8210 (ttpp) REVERT: j 48 GLU cc_start: 0.7285 (tm-30) cc_final: 0.7003 (tm-30) REVERT: j 49 LYS cc_start: 0.8029 (mttp) cc_final: 0.7767 (mttp) REVERT: j 70 ASP cc_start: 0.7825 (m-30) cc_final: 0.7311 (m-30) REVERT: j 76 VAL cc_start: 0.8451 (OUTLIER) cc_final: 0.8081 (p) REVERT: j 93 GLN cc_start: 0.7489 (mt0) cc_final: 0.7285 (mt0) REVERT: j 102 GLN cc_start: 0.8885 (mm110) cc_final: 0.8448 (mm110) REVERT: j 156 TYR cc_start: 0.8308 (p90) cc_final: 0.8001 (p90) REVERT: j 159 TRP cc_start: 0.8564 (m100) cc_final: 0.8277 (m100) REVERT: j 160 LYS cc_start: 0.8388 (mttt) cc_final: 0.7815 (mttt) REVERT: j 167 ASN cc_start: 0.8419 (t0) cc_final: 0.8161 (t0) REVERT: j 218 LEU cc_start: 0.8714 (OUTLIER) cc_final: 0.8387 (mt) REVERT: j 220 SER cc_start: 0.8991 (m) cc_final: 0.8738 (t) REVERT: j 223 VAL cc_start: 0.8852 (OUTLIER) cc_final: 0.8453 (m) REVERT: j 238 THR cc_start: 0.8614 (t) cc_final: 0.8401 (p) REVERT: k 12 SER cc_start: 0.8607 (OUTLIER) cc_final: 0.8150 (p) REVERT: k 47 GLU cc_start: 0.7292 (tt0) cc_final: 0.6949 (tt0) REVERT: k 58 ARG cc_start: 0.8252 (mtm-85) cc_final: 0.8049 (mtm-85) REVERT: k 78 LYS cc_start: 0.8250 (OUTLIER) cc_final: 0.8032 (mmtp) REVERT: k 106 GLU cc_start: 0.7783 (tm-30) cc_final: 0.7311 (tm-30) REVERT: k 115 LEU cc_start: 0.8147 (tp) cc_final: 0.7769 (tt) REVERT: k 122 SER cc_start: 0.8799 (m) cc_final: 0.8223 (p) REVERT: k 137 PHE cc_start: 0.8448 (m-80) cc_final: 0.8090 (m-80) REVERT: k 149 THR cc_start: 0.7988 (OUTLIER) cc_final: 0.7728 (t) REVERT: k 152 SER cc_start: 0.8621 (t) cc_final: 0.8206 (p) REVERT: k 155 PHE cc_start: 0.8702 (p90) cc_final: 0.8225 (p90) REVERT: k 176 LYS cc_start: 0.8172 (OUTLIER) cc_final: 0.7966 (mttt) REVERT: k 179 LYS cc_start: 0.7873 (OUTLIER) cc_final: 0.7600 (mptt) REVERT: k 185 GLU cc_start: 0.7853 (mp0) cc_final: 0.7405 (mp0) REVERT: k 212 LYS cc_start: 0.8729 (tptp) cc_final: 0.8382 (tptp) REVERT: k 216 HIS cc_start: 0.7767 (OUTLIER) cc_final: 0.6385 (p-80) REVERT: k 229 GLU cc_start: 0.8092 (tp30) cc_final: 0.7746 (tp30) REVERT: k 231 GLU cc_start: 0.7897 (mt-10) cc_final: 0.7603 (mt-10) REVERT: l 64 VAL cc_start: 0.8743 (t) cc_final: 0.8465 (p) REVERT: l 72 ASP cc_start: 0.7907 (t0) cc_final: 0.7432 (t0) REVERT: l 101 PHE cc_start: 0.8846 (t80) cc_final: 0.8472 (t80) REVERT: l 125 GLU cc_start: 0.6436 (mt-10) cc_final: 0.6097 (mt-10) REVERT: l 161 TRP cc_start: 0.7447 (p90) cc_final: 0.6802 (p90) REVERT: l 172 SER cc_start: 0.8352 (m) cc_final: 0.8055 (t) REVERT: l 178 SER cc_start: 0.8734 (t) cc_final: 0.8395 (m) REVERT: l 214 ASP cc_start: 0.7383 (t0) cc_final: 0.7180 (m-30) REVERT: l 219 SER cc_start: 0.8135 (OUTLIER) cc_final: 0.7591 (m) REVERT: l 221 THR cc_start: 0.8623 (p) cc_final: 0.8382 (p) REVERT: m 27 GLU cc_start: 0.7276 (mm-30) cc_final: 0.7008 (mm-30) REVERT: m 67 ASP cc_start: 0.7194 (p0) cc_final: 0.6870 (p0) REVERT: m 91 GLU cc_start: 0.7171 (mm-30) cc_final: 0.6698 (mm-30) REVERT: m 99 TYR cc_start: 0.8596 (m-80) cc_final: 0.8366 (m-80) REVERT: m 122 ARG cc_start: 0.8165 (mtm-85) cc_final: 0.7917 (mtt90) REVERT: m 155 GLU cc_start: 0.7230 (tt0) cc_final: 0.6968 (tt0) REVERT: m 185 ASP cc_start: 0.8152 (m-30) cc_final: 0.7714 (m-30) REVERT: m 220 PHE cc_start: 0.8546 (t80) cc_final: 0.8323 (t80) REVERT: m 231 LEU cc_start: 0.8854 (tp) cc_final: 0.8597 (tt) REVERT: n 9 ASP cc_start: 0.7987 (p0) cc_final: 0.7481 (p0) REVERT: n 10 LEU cc_start: 0.8595 (mm) cc_final: 0.8285 (mp) REVERT: n 14 THR cc_start: 0.8874 (m) cc_final: 0.8501 (p) REVERT: n 25 GLU cc_start: 0.7598 (mt-10) cc_final: 0.7009 (mp0) REVERT: n 29 LYS cc_start: 0.7876 (ttmm) cc_final: 0.7222 (mtpp) REVERT: n 32 ASP cc_start: 0.7513 (m-30) cc_final: 0.7087 (m-30) REVERT: n 52 LYS cc_start: 0.8400 (ttpt) cc_final: 0.7989 (ttmt) REVERT: n 99 TYR cc_start: 0.9001 (t80) cc_final: 0.8587 (t80) REVERT: n 100 GLU cc_start: 0.7549 (tp30) cc_final: 0.7096 (tp30) REVERT: n 114 ASP cc_start: 0.7681 (m-30) cc_final: 0.7079 (m-30) REVERT: n 118 SER cc_start: 0.8770 (t) cc_final: 0.8368 (m) REVERT: n 119 TYR cc_start: 0.8637 (t80) cc_final: 0.8256 (t80) REVERT: n 130 ARG cc_start: 0.8494 (ttp80) cc_final: 0.7829 (ttp80) REVERT: n 143 ARG cc_start: 0.8049 (ptt90) cc_final: 0.7626 (ptt90) REVERT: n 188 GLU cc_start: 0.8594 (mt-10) cc_final: 0.7436 (mp0) REVERT: n 196 ILE cc_start: 0.8825 (mt) cc_final: 0.8503 (mm) REVERT: n 199 LYS cc_start: 0.8166 (mttt) cc_final: 0.7876 (ttpt) REVERT: n 212 GLU cc_start: 0.7021 (tm-30) cc_final: 0.6694 (tm-30) REVERT: n 232 LEU cc_start: 0.8422 (tt) cc_final: 0.8158 (tp) REVERT: B 32 VAL cc_start: 0.8626 (t) cc_final: 0.8419 (m) REVERT: B 59 LYS cc_start: 0.8444 (mttt) cc_final: 0.8102 (mptt) REVERT: B 102 ARG cc_start: 0.8316 (ttp-110) cc_final: 0.7913 (ttm-80) REVERT: B 108 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7141 (mm-30) REVERT: B 122 SER cc_start: 0.7923 (m) cc_final: 0.7586 (p) REVERT: B 124 VAL cc_start: 0.8010 (t) cc_final: 0.7684 (t) REVERT: B 153 LYS cc_start: 0.7924 (tttm) cc_final: 0.7617 (tttp) REVERT: B 192 GLU cc_start: 0.7501 (tm-30) cc_final: 0.7084 (tm-30) REVERT: B 195 VAL cc_start: 0.8487 (t) cc_final: 0.8057 (m) REVERT: C 8 PHE cc_start: 0.8630 (p90) cc_final: 0.8276 (p90) REVERT: C 52 LEU cc_start: 0.7892 (mt) cc_final: 0.7561 (mt) REVERT: C 119 GLN cc_start: 0.8259 (tm-30) cc_final: 0.8000 (tm-30) REVERT: C 120 GLU cc_start: 0.7585 (tt0) cc_final: 0.7189 (tt0) REVERT: C 163 MET cc_start: 0.7263 (mtm) cc_final: 0.6996 (ptp) REVERT: D 6 ASP cc_start: 0.8242 (t0) cc_final: 0.8015 (t70) REVERT: D 22 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.7151 (mp0) REVERT: D 28 ILE cc_start: 0.8507 (mt) cc_final: 0.8269 (mt) REVERT: D 41 ASP cc_start: 0.6658 (t70) cc_final: 0.6207 (t70) REVERT: D 48 GLU cc_start: 0.8012 (pp20) cc_final: 0.7706 (pp20) REVERT: D 49 LYS cc_start: 0.8408 (mttt) cc_final: 0.7794 (mtmm) REVERT: D 92 VAL cc_start: 0.8724 (t) cc_final: 0.8468 (p) REVERT: D 108 GLU cc_start: 0.7887 (tp30) cc_final: 0.7379 (tp30) REVERT: D 159 TRP cc_start: 0.8759 (m100) cc_final: 0.7737 (m100) REVERT: D 172 GLN cc_start: 0.8300 (tp40) cc_final: 0.7971 (mm-40) REVERT: D 210 LEU cc_start: 0.7728 (tt) cc_final: 0.7415 (mt) REVERT: D 239 GLU cc_start: 0.7551 (OUTLIER) cc_final: 0.7085 (mp0) REVERT: E 131 SER cc_start: 0.8537 (m) cc_final: 0.8187 (t) REVERT: E 159 LYS cc_start: 0.8359 (mttt) cc_final: 0.7764 (mttm) REVERT: E 172 GLU cc_start: 0.6877 (mt-10) cc_final: 0.6510 (mt-10) REVERT: E 212 LYS cc_start: 0.8031 (mttm) cc_final: 0.7759 (tttm) REVERT: E 231 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7306 (mt-10) REVERT: F 23 GLN cc_start: 0.8460 (OUTLIER) cc_final: 0.8156 (mm-40) REVERT: F 25 GLU cc_start: 0.7716 (tp30) cc_final: 0.7317 (tp30) REVERT: F 64 VAL cc_start: 0.8223 (t) cc_final: 0.7925 (p) REVERT: F 69 GLU cc_start: 0.7355 (tt0) cc_final: 0.6816 (tt0) REVERT: F 166 LYS cc_start: 0.8078 (tttt) cc_final: 0.7556 (tttt) REVERT: G 24 TYR cc_start: 0.8133 (m-10) cc_final: 0.7582 (m-80) REVERT: G 27 GLU cc_start: 0.7103 (mm-30) cc_final: 0.6465 (tm-30) REVERT: G 31 GLN cc_start: 0.8379 (mm-40) cc_final: 0.8140 (mm110) REVERT: G 39 ARG cc_start: 0.7995 (ptm-80) cc_final: 0.7647 (ptm160) REVERT: G 62 LYS cc_start: 0.7752 (mttp) cc_final: 0.7449 (mttp) REVERT: G 140 SER cc_start: 0.8577 (m) cc_final: 0.8208 (p) REVERT: G 166 GLN cc_start: 0.7644 (mm110) cc_final: 0.7415 (mm110) REVERT: G 171 TYR cc_start: 0.8054 (t80) cc_final: 0.7515 (t80) REVERT: X 43 LYS cc_start: 0.7731 (tttt) cc_final: 0.7222 (tttt) REVERT: X 52 LYS cc_start: 0.7993 (ttpt) cc_final: 0.7558 (ttpt) REVERT: X 111 GLU cc_start: 0.7157 (tp30) cc_final: 0.6894 (tp30) REVERT: X 141 TYR cc_start: 0.8224 (t80) cc_final: 0.7851 (t80) REVERT: X 150 MET cc_start: 0.7457 (tmm) cc_final: 0.6838 (ttm) REVERT: X 167 LYS cc_start: 0.8140 (mttt) cc_final: 0.7903 (ttmt) REVERT: X 173 LYS cc_start: 0.8275 (mtmt) cc_final: 0.8062 (mttt) REVERT: X 195 LYS cc_start: 0.8020 (tttt) cc_final: 0.7519 (tttt) REVERT: X 226 LYS cc_start: 0.8286 (mttt) cc_final: 0.7751 (mttm) REVERT: o 41 ASN cc_start: 0.8332 (t0) cc_final: 0.8111 (t0) REVERT: o 59 SER cc_start: 0.8248 (t) cc_final: 0.7958 (p) REVERT: o 65 SER cc_start: 0.8602 (OUTLIER) cc_final: 0.7964 (p) REVERT: o 113 VAL cc_start: 0.8659 (t) cc_final: 0.8270 (m) REVERT: o 133 ILE cc_start: 0.8473 (OUTLIER) cc_final: 0.8094 (mm) REVERT: o 200 ASN cc_start: 0.8586 (m-40) cc_final: 0.8314 (m-40) REVERT: p 57 THR cc_start: 0.8420 (p) cc_final: 0.8060 (p) REVERT: p 68 LYS cc_start: 0.8567 (mttt) cc_final: 0.8157 (mttp) REVERT: p 101 GLN cc_start: 0.8735 (mt0) cc_final: 0.8447 (mt0) REVERT: p 165 THR cc_start: 0.8072 (p) cc_final: 0.7715 (m) REVERT: p 174 MET cc_start: 0.7753 (tpp) cc_final: 0.6859 (tpp) REVERT: p 204 ASN cc_start: 0.8337 (m-40) cc_final: 0.7920 (m110) REVERT: q 72 LYS cc_start: 0.8460 (tppp) cc_final: 0.8228 (ttmm) REVERT: q 115 ASP cc_start: 0.7438 (p0) cc_final: 0.6992 (p0) REVERT: q 116 ASN cc_start: 0.8286 (m-40) cc_final: 0.8062 (m-40) REVERT: r 2 GLU cc_start: 0.6357 (mp0) cc_final: 0.6119 (mt-10) REVERT: r 29 LYS cc_start: 0.8456 (tttt) cc_final: 0.8113 (ttpp) REVERT: r 30 THR cc_start: 0.8403 (p) cc_final: 0.8024 (t) REVERT: r 53 ARG cc_start: 0.8448 (ttp80) cc_final: 0.8236 (ttp80) REVERT: r 122 THR cc_start: 0.9023 (OUTLIER) cc_final: 0.8599 (p) REVERT: r 143 ASP cc_start: 0.8046 (m-30) cc_final: 0.7767 (m-30) REVERT: r 147 ARG cc_start: 0.8312 (mtm-85) cc_final: 0.8002 (mtm180) REVERT: r 176 ASN cc_start: 0.8218 (m-40) cc_final: 0.7990 (m-40) REVERT: s 119 ARG cc_start: 0.9085 (tpt170) cc_final: 0.8670 (tpt170) REVERT: s 126 LYS cc_start: 0.8657 (mtmm) cc_final: 0.8394 (mtmm) REVERT: s 143 TYR cc_start: 0.8629 (t80) cc_final: 0.8418 (t80) REVERT: s 151 SER cc_start: 0.8147 (t) cc_final: 0.7463 (p) REVERT: s 155 MET cc_start: 0.7026 (mpp) cc_final: 0.6702 (mtp) REVERT: s 191 TYR cc_start: 0.8216 (OUTLIER) cc_final: 0.7921 (m-10) REVERT: t 21 VAL cc_start: 0.8936 (t) cc_final: 0.8561 (p) REVERT: t 44 ARG cc_start: 0.8676 (mtt-85) cc_final: 0.8409 (mtt180) REVERT: t 45 ASP cc_start: 0.7347 (t70) cc_final: 0.6934 (t70) REVERT: t 103 TYR cc_start: 0.8354 (t80) cc_final: 0.8133 (t80) REVERT: t 191 SER cc_start: 0.8359 (p) cc_final: 0.8142 (p) REVERT: t 196 ASP cc_start: 0.7826 (t0) cc_final: 0.7194 (t0) REVERT: t 205 ILE cc_start: 0.8442 (OUTLIER) cc_final: 0.8095 (mt) REVERT: u 22 VAL cc_start: 0.8886 (OUTLIER) cc_final: 0.8664 (m) REVERT: u 61 ILE cc_start: 0.7951 (OUTLIER) cc_final: 0.7670 (mm) REVERT: u 78 GLU cc_start: 0.8011 (tp30) cc_final: 0.6643 (tp30) REVERT: u 82 TYR cc_start: 0.8430 (m-10) cc_final: 0.7563 (m-80) REVERT: u 94 ASP cc_start: 0.7858 (t0) cc_final: 0.7160 (t0) REVERT: u 120 ASN cc_start: 0.7772 (t0) cc_final: 0.7454 (t0) REVERT: u 230 LYS cc_start: 0.8417 (mtpp) cc_final: 0.8117 (mtpp) REVERT: a 58 ARG cc_start: 0.8002 (mtm110) cc_final: 0.7794 (mtm110) REVERT: a 119 TYR cc_start: 0.8662 (m-80) cc_final: 0.8194 (m-10) REVERT: a 149 TYR cc_start: 0.8685 (m-80) cc_final: 0.7966 (m-80) REVERT: b 67 ASP cc_start: 0.7556 (t0) cc_final: 0.7314 (t0) REVERT: b 157 SER cc_start: 0.8587 (m) cc_final: 0.8251 (t) REVERT: b 179 SER cc_start: 0.8230 (p) cc_final: 0.7689 (p) REVERT: b 191 VAL cc_start: 0.8625 (m) cc_final: 0.8411 (p) REVERT: b 202 ILE cc_start: 0.8519 (mt) cc_final: 0.8282 (mt) REVERT: c 30 VAL cc_start: 0.8348 (m) cc_final: 0.8109 (t) REVERT: c 38 ASP cc_start: 0.8239 (p0) cc_final: 0.7739 (p0) REVERT: c 104 PHE cc_start: 0.8199 (m-80) cc_final: 0.7893 (m-80) REVERT: c 196 GLU cc_start: 0.7372 (tt0) cc_final: 0.7118 (tt0) REVERT: c 203 MET cc_start: 0.8093 (mmm) cc_final: 0.7458 (mmm) REVERT: c 204 ASP cc_start: 0.6946 (p0) cc_final: 0.6648 (p0) REVERT: d 39 ASP cc_start: 0.7616 (t0) cc_final: 0.7353 (t0) REVERT: d 63 ASN cc_start: 0.7918 (OUTLIER) cc_final: 0.7709 (m110) REVERT: d 95 ASN cc_start: 0.8092 (p0) cc_final: 0.7826 (p0) REVERT: d 107 ASP cc_start: 0.7257 (m-30) cc_final: 0.6917 (m-30) REVERT: d 122 THR cc_start: 0.8569 (p) cc_final: 0.8183 (p) REVERT: e 140 ASN cc_start: 0.8152 (m110) cc_final: 0.7809 (m-40) REVERT: e 143 TYR cc_start: 0.8552 (t80) cc_final: 0.8335 (t80) REVERT: e 146 ARG cc_start: 0.8186 (OUTLIER) cc_final: 0.7708 (ptp-170) REVERT: e 170 ASP cc_start: 0.7716 (t0) cc_final: 0.7442 (t0) REVERT: e 219 THR cc_start: 0.7859 (OUTLIER) cc_final: 0.7649 (m) REVERT: f 12 ASP cc_start: 0.7944 (t0) cc_final: 0.7692 (t0) REVERT: f 32 ASP cc_start: 0.7575 (p0) cc_final: 0.7318 (p0) REVERT: f 36 SER cc_start: 0.8614 (m) cc_final: 0.8268 (p) REVERT: f 37 THR cc_start: 0.7192 (OUTLIER) cc_final: 0.6988 (p) REVERT: f 127 VAL cc_start: 0.8330 (OUTLIER) cc_final: 0.7980 (t) REVERT: f 194 GLU cc_start: 0.7412 (mm-30) cc_final: 0.7133 (mm-30) REVERT: f 218 MET cc_start: 0.7709 (ttp) cc_final: 0.7334 (ttm) REVERT: f 220 LEU cc_start: 0.8568 (mt) cc_final: 0.8340 (mp) REVERT: g 21 TYR cc_start: 0.7649 (m-80) cc_final: 0.7205 (m-80) REVERT: g 72 GLU cc_start: 0.7200 (tp30) cc_final: 0.6694 (tp30) REVERT: g 94 ASP cc_start: 0.8163 (t0) cc_final: 0.7592 (t0) REVERT: g 120 ASN cc_start: 0.7757 (t0) cc_final: 0.7256 (t0) REVERT: g 178 ASP cc_start: 0.7601 (t0) cc_final: 0.7377 (t0) REVERT: g 185 LYS cc_start: 0.8390 (ttmt) cc_final: 0.8112 (ttpt) REVERT: g 187 MET cc_start: 0.7239 (tpp) cc_final: 0.6507 (mpp) REVERT: h 30 LYS cc_start: 0.8412 (tptt) cc_final: 0.7773 (tptt) REVERT: h 33 LYS cc_start: 0.8036 (mttt) cc_final: 0.7590 (ttmm) REVERT: h 46 ASP cc_start: 0.7912 (t70) cc_final: 0.7542 (t0) REVERT: h 62 ASP cc_start: 0.7629 (t0) cc_final: 0.7293 (t0) REVERT: h 92 GLN cc_start: 0.7360 (mp10) cc_final: 0.6870 (mp10) REVERT: h 102 ARG cc_start: 0.8509 (ttp-170) cc_final: 0.8151 (ttp80) REVERT: h 172 ASP cc_start: 0.7151 (m-30) cc_final: 0.6934 (m-30) REVERT: h 174 GLU cc_start: 0.7540 (mp0) cc_final: 0.7239 (mp0) REVERT: h 186 ASP cc_start: 0.8182 (t0) cc_final: 0.7873 (t0) REVERT: h 236 ASP cc_start: 0.8085 (t0) cc_final: 0.7733 (m-30) outliers start: 228 outliers final: 166 residues processed: 1867 average time/residue: 0.6754 time to fit residues: 1983.6238 Evaluate side-chains 1916 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 1722 time to evaluate : 5.400 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 36 LEU Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 101 TYR Chi-restraints excluded: chain i residue 197 GLU Chi-restraints excluded: chain i residue 221 VAL Chi-restraints excluded: chain j residue 35 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 98 THR Chi-restraints excluded: chain j residue 109 GLN Chi-restraints excluded: chain j residue 112 GLN Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 193 LEU Chi-restraints excluded: chain j residue 194 LYS Chi-restraints excluded: chain j residue 199 THR Chi-restraints excluded: chain j residue 207 SER Chi-restraints excluded: chain j residue 211 GLU Chi-restraints excluded: chain j residue 218 LEU Chi-restraints excluded: chain j residue 223 VAL Chi-restraints excluded: chain j residue 227 VAL Chi-restraints excluded: chain j residue 237 LEU Chi-restraints excluded: chain k residue 12 SER Chi-restraints excluded: chain k residue 69 HIS Chi-restraints excluded: chain k residue 78 LYS Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 96 LYS Chi-restraints excluded: chain k residue 103 VAL Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain k residue 149 THR Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 179 LYS Chi-restraints excluded: chain k residue 205 LEU Chi-restraints excluded: chain k residue 216 HIS Chi-restraints excluded: chain l residue 188 SER Chi-restraints excluded: chain l residue 202 GLN Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain m residue 4 ASN Chi-restraints excluded: chain m residue 77 LEU Chi-restraints excluded: chain m residue 165 SER Chi-restraints excluded: chain m residue 173 GLU Chi-restraints excluded: chain m residue 188 ILE Chi-restraints excluded: chain n residue 12 VAL Chi-restraints excluded: chain n residue 21 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 78 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 178 LYS Chi-restraints excluded: chain n residue 214 SER Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 22 LEU Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 92 GLN Chi-restraints excluded: chain B residue 146 GLU Chi-restraints excluded: chain B residue 231 THR Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 39 LYS Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 132 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain D residue 13 SER Chi-restraints excluded: chain D residue 22 GLU Chi-restraints excluded: chain D residue 35 ILE Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 46 ILE Chi-restraints excluded: chain D residue 93 GLN Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 239 GLU Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 156 SER Chi-restraints excluded: chain E residue 229 GLU Chi-restraints excluded: chain F residue 23 GLN Chi-restraints excluded: chain F residue 54 ILE Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 159 THR Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 200 LEU Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain G residue 5 GLN Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 100 GLU Chi-restraints excluded: chain X residue 169 LYS Chi-restraints excluded: chain o residue 33 THR Chi-restraints excluded: chain o residue 48 THR Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 133 ILE Chi-restraints excluded: chain o residue 148 LEU Chi-restraints excluded: chain o residue 186 VAL Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 92 GLU Chi-restraints excluded: chain p residue 100 SER Chi-restraints excluded: chain p residue 102 LEU Chi-restraints excluded: chain p residue 249 GLU Chi-restraints excluded: chain p residue 256 THR Chi-restraints excluded: chain q residue 37 THR Chi-restraints excluded: chain q residue 51 ILE Chi-restraints excluded: chain q residue 73 LEU Chi-restraints excluded: chain q residue 121 CYS Chi-restraints excluded: chain q residue 136 VAL Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 117 ILE Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain r residue 168 THR Chi-restraints excluded: chain r residue 170 LEU Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain s residue 132 THR Chi-restraints excluded: chain s residue 187 SER Chi-restraints excluded: chain s residue 191 TYR Chi-restraints excluded: chain s residue 243 THR Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ILE Chi-restraints excluded: chain u residue 22 VAL Chi-restraints excluded: chain u residue 49 THR Chi-restraints excluded: chain u residue 61 ILE Chi-restraints excluded: chain u residue 87 ILE Chi-restraints excluded: chain u residue 140 THR Chi-restraints excluded: chain u residue 149 GLN Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 37 VAL Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 81 ILE Chi-restraints excluded: chain a residue 117 ASP Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 224 TRP Chi-restraints excluded: chain b residue 43 VAL Chi-restraints excluded: chain b residue 51 VAL Chi-restraints excluded: chain b residue 64 ILE Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain b residue 211 ASN Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 235 THR Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 45 ILE Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain c residue 123 MET Chi-restraints excluded: chain c residue 145 LEU Chi-restraints excluded: chain c residue 179 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 63 ASN Chi-restraints excluded: chain d residue 100 ASN Chi-restraints excluded: chain d residue 127 ASP Chi-restraints excluded: chain d residue 152 VAL Chi-restraints excluded: chain d residue 154 GLU Chi-restraints excluded: chain d residue 182 VAL Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 190 PHE Chi-restraints excluded: chain e residue 67 VAL Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 142 LEU Chi-restraints excluded: chain e residue 146 ARG Chi-restraints excluded: chain e residue 152 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 179 MET Chi-restraints excluded: chain e residue 219 THR Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 57 VAL Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain g residue 55 VAL Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 140 THR Chi-restraints excluded: chain g residue 195 ARG Chi-restraints excluded: chain g residue 203 ILE Chi-restraints excluded: chain g residue 208 GLU Chi-restraints excluded: chain g residue 226 PHE Chi-restraints excluded: chain h residue 22 LEU Chi-restraints excluded: chain h residue 51 VAL Chi-restraints excluded: chain h residue 58 ASP Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 111 VAL Chi-restraints excluded: chain h residue 190 SER Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain h residue 205 VAL Chi-restraints excluded: chain h residue 215 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 614 random chunks: chunk 362 optimal weight: 2.9990 chunk 583 optimal weight: 0.2980 chunk 355 optimal weight: 0.9990 chunk 276 optimal weight: 1.9990 chunk 405 optimal weight: 2.9990 chunk 611 optimal weight: 4.9990 chunk 563 optimal weight: 1.9990 chunk 487 optimal weight: 0.0470 chunk 50 optimal weight: 0.9980 chunk 376 optimal weight: 1.9990 chunk 298 optimal weight: 3.9990 overall best weight: 0.8682 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** i 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 109 GLN k 116 GLN B 185 ASN ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 95 GLN F 23 GLN ** F 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 73 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 154 GLN p 48 GLN q 89 ASN s 84 GLN ** s 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 82 GLN ** t 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 75 GLN ** c 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 31 ASN ** e 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 114 ASN ** f 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 89 ASN h 221 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7694 moved from start: 0.5334 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 49234 Z= 0.285 Angle : 0.619 13.406 66584 Z= 0.326 Chirality : 0.045 0.237 7456 Planarity : 0.004 0.082 8590 Dihedral : 4.682 53.493 6820 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 11.53 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.19 % Favored : 96.79 % Rotamer: Outliers : 4.11 % Allowed : 25.17 % Favored : 70.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.64 (0.11), residues: 6200 helix: 1.74 (0.10), residues: 2344 sheet: -0.06 (0.13), residues: 1502 loop : -0.51 (0.13), residues: 2354 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 159 HIS 0.006 0.001 HIS f 83 PHE 0.033 0.002 PHE i 173 TYR 0.025 0.002 TYR o 202 ARG 0.015 0.001 ARG e 128 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12400 Ramachandran restraints generated. 6200 Oldfield, 0 Emsley, 6200 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1951 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1739 time to evaluate : 5.999 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: i 9 SER cc_start: 0.8699 (t) cc_final: 0.8351 (t) REVERT: i 11 THR cc_start: 0.8547 (m) cc_final: 0.8220 (m) REVERT: i 33 GLN cc_start: 0.7782 (mt0) cc_final: 0.7434 (tt0) REVERT: i 49 GLU cc_start: 0.7463 (pt0) cc_final: 0.7159 (pt0) REVERT: i 95 GLU cc_start: 0.7768 (mm-30) cc_final: 0.7288 (mm-30) REVERT: i 101 TYR cc_start: 0.8314 (OUTLIER) cc_final: 0.7376 (m-80) REVERT: i 118 MET cc_start: 0.8190 (mtp) cc_final: 0.7774 (mtp) REVERT: i 119 GLN cc_start: 0.8789 (tm-30) cc_final: 0.8556 (tm-30) REVERT: i 147 TYR cc_start: 0.8914 (m-80) cc_final: 0.8648 (m-80) REVERT: i 159 LYS cc_start: 0.8581 (mttm) cc_final: 0.7957 (mmtt) REVERT: i 175 GLU cc_start: 0.7881 (tt0) cc_final: 0.7508 (tm-30) REVERT: i 197 GLU cc_start: 0.7803 (mm-30) cc_final: 0.7408 (tm-30) REVERT: i 199 PHE cc_start: 0.7705 (t80) cc_final: 0.6900 (t80) REVERT: i 206 LYS cc_start: 0.7720 (mtpt) cc_final: 0.7444 (mtpt) REVERT: i 213 ILE cc_start: 0.8421 (mt) cc_final: 0.8158 (mt) REVERT: j 5 TYR cc_start: 0.8808 (m-80) cc_final: 0.8239 (m-80) REVERT: j 8 ARG cc_start: 0.7867 (mtt90) cc_final: 0.7416 (mtt90) REVERT: j 18 LEU cc_start: 0.8709 (mt) cc_final: 0.8318 (mp) REVERT: j 21 VAL cc_start: 0.8481 (m) cc_final: 0.8265 (t) REVERT: j 22 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7182 (mt-10) REVERT: j 40 LYS cc_start: 0.8536 (ttpp) cc_final: 0.8233 (ttpp) REVERT: j 48 GLU cc_start: 0.7280 (tm-30) cc_final: 0.7003 (tm-30) REVERT: j 49 LYS cc_start: 0.7964 (mttp) cc_final: 0.7737 (mttp) REVERT: j 70 ASP cc_start: 0.7879 (m-30) cc_final: 0.7287 (m-30) REVERT: j 76 VAL cc_start: 0.8504 (OUTLIER) cc_final: 0.8093 (p) REVERT: j 93 GLN cc_start: 0.7530 (mt0) cc_final: 0.7315 (mt0) REVERT: j 102 GLN cc_start: 0.8835 (mm110) cc_final: 0.8428 (mm110) REVERT: j 156 TYR cc_start: 0.8323 (p90) cc_final: 0.8022 (p90) REVERT: j 160 LYS cc_start: 0.8401 (mttt) cc_final: 0.7831 (mttt) REVERT: j 167 ASN cc_start: 0.8415 (t0) cc_final: 0.8212 (t0) REVERT: j 218 LEU cc_start: 0.8724 (OUTLIER) cc_final: 0.8378 (mt) REVERT: j 220 SER cc_start: 0.9007 (m) cc_final: 0.8758 (t) REVERT: j 223 VAL cc_start: 0.8856 (OUTLIER) cc_final: 0.8477 (m) REVERT: k 12 SER cc_start: 0.8587 (OUTLIER) cc_final: 0.8179 (p) REVERT: k 47 GLU cc_start: 0.7265 (tt0) cc_final: 0.6638 (tt0) REVERT: k 58 ARG cc_start: 0.8285 (mtm-85) cc_final: 0.8084 (mtm-85) REVERT: k 78 LYS cc_start: 0.8319 (OUTLIER) cc_final: 0.8053 (mmtp) REVERT: k 106 GLU cc_start: 0.7842 (tm-30) cc_final: 0.7380 (tm-30) REVERT: k 115 LEU cc_start: 0.8215 (tp) cc_final: 0.7821 (tt) REVERT: k 122 SER cc_start: 0.8673 (m) cc_final: 0.8140 (p) REVERT: k 137 PHE cc_start: 0.8462 (m-80) cc_final: 0.8019 (m-80) REVERT: k 149 THR cc_start: 0.7992 (OUTLIER) cc_final: 0.7728 (m) REVERT: k 152 SER cc_start: 0.8693 (t) cc_final: 0.8261 (p) REVERT: k 155 PHE cc_start: 0.8696 (p90) cc_final: 0.8241 (p90) REVERT: k 176 LYS cc_start: 0.8186 (OUTLIER) cc_final: 0.7937 (mttt) REVERT: k 179 LYS cc_start: 0.7929 (OUTLIER) cc_final: 0.7653 (mptt) REVERT: k 185 GLU cc_start: 0.7861 (mp0) cc_final: 0.7398 (mp0) REVERT: k 216 HIS cc_start: 0.7678 (OUTLIER) cc_final: 0.6456 (p-80) REVERT: k 229 GLU cc_start: 0.8094 (tp30) cc_final: 0.7565 (tm-30) REVERT: k 231 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7617 (mt-10) REVERT: l 64 VAL cc_start: 0.8763 (t) cc_final: 0.8482 (p) REVERT: l 72 ASP cc_start: 0.7911 (t0) cc_final: 0.7433 (t0) REVERT: l 101 PHE cc_start: 0.8856 (t80) cc_final: 0.8478 (t80) REVERT: l 125 GLU cc_start: 0.6503 (mt-10) cc_final: 0.6135 (mt-10) REVERT: l 131 MET cc_start: 0.6551 (mmt) cc_final: 0.6329 (mmt) REVERT: l 172 SER cc_start: 0.8342 (m) cc_final: 0.8119 (t) REVERT: l 178 SER cc_start: 0.8744 (t) cc_final: 0.8340 (p) REVERT: l 219 SER cc_start: 0.8128 (OUTLIER) cc_final: 0.7599 (m) REVERT: l 221 THR cc_start: 0.8626 (p) cc_final: 0.8393 (p) REVERT: m 27 GLU cc_start: 0.7323 (mm-30) cc_final: 0.7034 (mm-30) REVERT: m 67 ASP cc_start: 0.7169 (p0) cc_final: 0.6529 (p0) REVERT: m 91 GLU cc_start: 0.7260 (mm-30) cc_final: 0.6747 (mm-30) REVERT: m 92 CYS cc_start: 0.7820 (m) cc_final: 0.7298 (m) REVERT: m 99 TYR cc_start: 0.8653 (m-80) cc_final: 0.8418 (m-80) REVERT: m 122 ARG cc_start: 0.8155 (mtm-85) cc_final: 0.7911 (mtt90) REVERT: m 155 GLU cc_start: 0.7224 (tt0) cc_final: 0.6975 (tt0) REVERT: m 185 ASP cc_start: 0.8157 (m-30) cc_final: 0.7735 (m-30) REVERT: m 231 LEU cc_start: 0.8849 (tp) cc_final: 0.8599 (tt) REVERT: n 9 ASP cc_start: 0.8089 (p0) cc_final: 0.7714 (p0) REVERT: n 10 LEU cc_start: 0.8602 (mm) cc_final: 0.8293 (mp) REVERT: n 14 THR cc_start: 0.8860 (m) cc_final: 0.8474 (p) REVERT: n 29 LYS cc_start: 0.7898 (ttmm) cc_final: 0.7245 (mtpp) REVERT: n 32 ASP cc_start: 0.7573 (m-30) cc_final: 0.7121 (m-30) REVERT: n 52 LYS cc_start: 0.8401 (ttpt) cc_final: 0.8044 (ttmt) REVERT: n 99 TYR cc_start: 0.9020 (t80) cc_final: 0.8599 (t80) REVERT: n 100 GLU cc_start: 0.7580 (tp30) cc_final: 0.7222 (tp30) REVERT: n 114 ASP cc_start: 0.7662 (m-30) cc_final: 0.7079 (m-30) REVERT: n 118 SER cc_start: 0.8781 (t) cc_final: 0.8410 (m) REVERT: n 119 TYR cc_start: 0.8699 (t80) cc_final: 0.8365 (t80) REVERT: n 130 ARG cc_start: 0.8513 (ttp80) cc_final: 0.7859 (ttp80) REVERT: n 188 GLU cc_start: 0.8600 (mt-10) cc_final: 0.7520 (mp0) REVERT: n 196 ILE cc_start: 0.8822 (mt) cc_final: 0.8509 (mm) REVERT: n 199 LYS cc_start: 0.8197 (mttt) cc_final: 0.7871 (ttpt) REVERT: n 212 GLU cc_start: 0.7158 (tm-30) cc_final: 0.6847 (tm-30) REVERT: n 232 LEU cc_start: 0.8455 (tt) cc_final: 0.8185 (tp) REVERT: B 59 LYS cc_start: 0.8451 (mttt) cc_final: 0.8081 (mptt) REVERT: B 102 ARG cc_start: 0.8432 (ttp-110) cc_final: 0.7997 (ttm-80) REVERT: B 108 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7127 (mm-30) REVERT: B 122 SER cc_start: 0.7995 (m) cc_final: 0.7472 (p) REVERT: B 153 LYS cc_start: 0.7929 (tttm) cc_final: 0.7673 (tttm) REVERT: B 192 GLU cc_start: 0.7493 (tm-30) cc_final: 0.7197 (tm-30) REVERT: C 8 PHE cc_start: 0.8637 (p90) cc_final: 0.8279 (p90) REVERT: C 50 LYS cc_start: 0.8180 (ttmt) cc_final: 0.7580 (ttpp) REVERT: C 52 LEU cc_start: 0.8008 (mt) cc_final: 0.7633 (mt) REVERT: C 119 GLN cc_start: 0.8246 (tm-30) cc_final: 0.8009 (tm-30) REVERT: C 120 GLU cc_start: 0.7584 (tt0) cc_final: 0.7211 (tt0) REVERT: C 163 MET cc_start: 0.7254 (mtm) cc_final: 0.6993 (ptp) REVERT: C 169 ASN cc_start: 0.8422 (m-40) cc_final: 0.8195 (m-40) REVERT: D 6 ASP cc_start: 0.8269 (t0) cc_final: 0.8051 (t70) REVERT: D 22 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.7149 (mp0) REVERT: D 28 ILE cc_start: 0.8562 (mt) cc_final: 0.8330 (mt) REVERT: D 41 ASP cc_start: 0.6706 (t70) cc_final: 0.6287 (t70) REVERT: D 48 GLU cc_start: 0.8080 (pp20) cc_final: 0.7781 (pp20) REVERT: D 49 LYS cc_start: 0.8427 (mttt) cc_final: 0.7836 (mtmm) REVERT: D 92 VAL cc_start: 0.8735 (t) cc_final: 0.8520 (p) REVERT: D 93 GLN cc_start: 0.7149 (OUTLIER) cc_final: 0.6912 (tt0) REVERT: D 96 ARG cc_start: 0.8415 (ttm-80) cc_final: 0.8080 (ttm170) REVERT: D 108 GLU cc_start: 0.7878 (tp30) cc_final: 0.7411 (tp30) REVERT: D 159 TRP cc_start: 0.8760 (m100) cc_final: 0.7803 (m100) REVERT: D 172 GLN cc_start: 0.8328 (tp40) cc_final: 0.7978 (mm-40) REVERT: D 176 LYS cc_start: 0.8185 (mttt) cc_final: 0.7765 (mttt) REVERT: D 210 LEU cc_start: 0.7731 (tt) cc_final: 0.7442 (mt) REVERT: D 239 GLU cc_start: 0.7574 (OUTLIER) cc_final: 0.7074 (mp0) REVERT: E 101 ASP cc_start: 0.7845 (m-30) cc_final: 0.7614 (m-30) REVERT: E 111 TYR cc_start: 0.8406 (t80) cc_final: 0.7887 (t80) REVERT: E 131 SER cc_start: 0.8575 (m) cc_final: 0.8218 (t) REVERT: E 159 LYS cc_start: 0.8411 (mttt) cc_final: 0.7762 (mttm) REVERT: E 171 ARG cc_start: 0.7791 (ttm-80) cc_final: 0.6879 (ttp-170) REVERT: E 172 GLU cc_start: 0.6930 (mt-10) cc_final: 0.6111 (mt-10) REVERT: E 175 GLU cc_start: 0.7285 (mt-10) cc_final: 0.6933 (mt-10) REVERT: E 212 LYS cc_start: 0.8076 (mttm) cc_final: 0.7803 (tttm) REVERT: E 231 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7323 (mt-10) REVERT: F 25 GLU cc_start: 0.7605 (tp30) cc_final: 0.7203 (tm-30) REVERT: F 60 GLU cc_start: 0.7383 (mm-30) cc_final: 0.7065 (tp30) REVERT: F 64 VAL cc_start: 0.8263 (t) cc_final: 0.7964 (p) REVERT: F 69 GLU cc_start: 0.7366 (tt0) cc_final: 0.6850 (tt0) REVERT: F 166 LYS cc_start: 0.8056 (tttt) cc_final: 0.7745 (tttt) REVERT: G 24 TYR cc_start: 0.8167 (m-10) cc_final: 0.7642 (m-80) REVERT: G 27 GLU cc_start: 0.7219 (mm-30) cc_final: 0.6571 (tm-30) REVERT: G 31 GLN cc_start: 0.8438 (mm-40) cc_final: 0.8232 (mm110) REVERT: G 39 ARG cc_start: 0.8034 (ptm-80) cc_final: 0.7550 (ptm160) REVERT: G 62 LYS cc_start: 0.7750 (mttp) cc_final: 0.7450 (mttp) REVERT: G 140 SER cc_start: 0.8636 (m) cc_final: 0.8189 (t) REVERT: G 166 GLN cc_start: 0.7690 (mm110) cc_final: 0.7478 (mm110) REVERT: G 171 TYR cc_start: 0.8109 (t80) cc_final: 0.7593 (t80) REVERT: X 43 LYS cc_start: 0.7759 (tttt) cc_final: 0.7253 (tttt) REVERT: X 52 LYS cc_start: 0.8039 (ttpt) cc_final: 0.7701 (tttt) REVERT: X 111 GLU cc_start: 0.7256 (tp30) cc_final: 0.6994 (tp30) REVERT: X 141 TYR cc_start: 0.8294 (t80) cc_final: 0.7728 (t80) REVERT: X 150 MET cc_start: 0.7469 (tmm) cc_final: 0.6942 (ttm) REVERT: X 167 LYS cc_start: 0.8200 (mttt) cc_final: 0.7991 (ttmt) REVERT: X 173 LYS cc_start: 0.8296 (mtmt) cc_final: 0.8061 (mttt) REVERT: X 195 LYS cc_start: 0.8072 (tttt) cc_final: 0.7593 (tttt) REVERT: X 226 LYS cc_start: 0.8236 (mttt) cc_final: 0.7821 (mttm) REVERT: o 41 ASN cc_start: 0.8356 (t0) cc_final: 0.8130 (t0) REVERT: o 51 THR cc_start: 0.8969 (OUTLIER) cc_final: 0.8742 (p) REVERT: o 59 SER cc_start: 0.8451 (t) cc_final: 0.8139 (p) REVERT: o 65 SER cc_start: 0.8596 (OUTLIER) cc_final: 0.7962 (p) REVERT: o 113 VAL cc_start: 0.8635 (t) cc_final: 0.8198 (m) REVERT: o 133 ILE cc_start: 0.8516 (OUTLIER) cc_final: 0.8108 (mm) REVERT: p 48 GLN cc_start: 0.7699 (OUTLIER) cc_final: 0.7487 (pp30) REVERT: p 57 THR cc_start: 0.8429 (p) cc_final: 0.8069 (p) REVERT: p 68 LYS cc_start: 0.8560 (mttt) cc_final: 0.8151 (mttp) REVERT: p 76 MET cc_start: 0.8235 (mtp) cc_final: 0.8020 (ttm) REVERT: p 101 GLN cc_start: 0.8776 (mt0) cc_final: 0.8482 (mt0) REVERT: p 165 THR cc_start: 0.8067 (p) cc_final: 0.7717 (m) REVERT: p 174 MET cc_start: 0.7837 (tpp) cc_final: 0.6907 (tpp) REVERT: p 204 ASN cc_start: 0.8290 (m-40) cc_final: 0.7898 (m110) REVERT: q 59 ASP cc_start: 0.7790 (m-30) cc_final: 0.7572 (m-30) REVERT: q 72 LYS cc_start: 0.8446 (tppp) cc_final: 0.8133 (ttmm) REVERT: q 115 ASP cc_start: 0.7506 (p0) cc_final: 0.7100 (p0) REVERT: q 116 ASN cc_start: 0.8377 (m-40) cc_final: 0.8041 (m-40) REVERT: r 29 LYS cc_start: 0.8538 (tttt) cc_final: 0.8174 (ttpp) REVERT: r 30 THR cc_start: 0.8420 (p) cc_final: 0.8038 (t) REVERT: r 53 ARG cc_start: 0.8476 (ttp80) cc_final: 0.8247 (ttp80) REVERT: r 147 ARG cc_start: 0.8335 (mtm-85) cc_final: 0.7955 (mtm180) REVERT: r 176 ASN cc_start: 0.8232 (m-40) cc_final: 0.7994 (m-40) REVERT: s 106 ASP cc_start: 0.7040 (m-30) cc_final: 0.6814 (m-30) REVERT: s 119 ARG cc_start: 0.9108 (tpt170) cc_final: 0.8673 (tpt170) REVERT: s 126 LYS cc_start: 0.8657 (mtmm) cc_final: 0.8395 (mtmm) REVERT: s 143 TYR cc_start: 0.8643 (t80) cc_final: 0.8430 (t80) REVERT: s 151 SER cc_start: 0.8229 (t) cc_final: 0.7511 (p) REVERT: s 155 MET cc_start: 0.7168 (mpp) cc_final: 0.6796 (mtp) REVERT: s 191 TYR cc_start: 0.8370 (OUTLIER) cc_final: 0.7815 (m-10) REVERT: t 45 ASP cc_start: 0.7317 (t70) cc_final: 0.6897 (t70) REVERT: t 103 TYR cc_start: 0.8349 (t80) cc_final: 0.8047 (t80) REVERT: t 191 SER cc_start: 0.8350 (p) cc_final: 0.8117 (p) REVERT: t 196 ASP cc_start: 0.7833 (t0) cc_final: 0.7213 (t0) REVERT: t 205 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8088 (mt) REVERT: u 61 ILE cc_start: 0.7915 (OUTLIER) cc_final: 0.7636 (mm) REVERT: u 78 GLU cc_start: 0.8044 (tp30) cc_final: 0.6724 (tp30) REVERT: u 82 TYR cc_start: 0.8428 (m-10) cc_final: 0.7580 (m-80) REVERT: u 120 ASN cc_start: 0.7844 (t0) cc_final: 0.7517 (t0) REVERT: u 230 LYS cc_start: 0.8458 (mtpp) cc_final: 0.8158 (mtpp) REVERT: a 119 TYR cc_start: 0.8710 (m-80) cc_final: 0.8292 (m-10) REVERT: a 145 SER cc_start: 0.7877 (p) cc_final: 0.7667 (p) REVERT: a 149 TYR cc_start: 0.8721 (m-80) cc_final: 0.7996 (m-80) REVERT: a 191 ILE cc_start: 0.8116 (mm) cc_final: 0.7701 (mt) REVERT: b 67 ASP cc_start: 0.7592 (t0) cc_final: 0.7381 (t0) REVERT: b 157 SER cc_start: 0.8582 (m) cc_final: 0.8227 (t) REVERT: b 179 SER cc_start: 0.8391 (p) cc_final: 0.7995 (p) REVERT: b 191 VAL cc_start: 0.8645 (m) cc_final: 0.8420 (p) REVERT: b 202 ILE cc_start: 0.8588 (mt) cc_final: 0.8372 (mt) REVERT: c 30 VAL cc_start: 0.8375 (m) cc_final: 0.8126 (t) REVERT: c 38 ASP cc_start: 0.8269 (p0) cc_final: 0.7643 (p0) REVERT: c 104 PHE cc_start: 0.8210 (m-80) cc_final: 0.7992 (m-80) REVERT: c 196 GLU cc_start: 0.7363 (tt0) cc_final: 0.7136 (tt0) REVERT: c 202 ARG cc_start: 0.8258 (mtp-110) cc_final: 0.8013 (mtp-110) REVERT: c 203 MET cc_start: 0.8069 (mmm) cc_final: 0.7440 (mmm) REVERT: d 34 LYS cc_start: 0.8411 (mttt) cc_final: 0.8076 (mttt) REVERT: d 39 ASP cc_start: 0.7709 (t0) cc_final: 0.7461 (t0) REVERT: d 95 ASN cc_start: 0.8058 (p0) cc_final: 0.7769 (p0) REVERT: d 122 THR cc_start: 0.8622 (p) cc_final: 0.8228 (p) REVERT: e 140 ASN cc_start: 0.8152 (m110) cc_final: 0.7787 (m-40) REVERT: e 143 TYR cc_start: 0.8580 (t80) cc_final: 0.8357 (t80) REVERT: e 146 ARG cc_start: 0.8231 (OUTLIER) cc_final: 0.7752 (ptp-170) REVERT: e 170 ASP cc_start: 0.7723 (t0) cc_final: 0.7479 (t0) REVERT: f 12 ASP cc_start: 0.7945 (t0) cc_final: 0.7680 (t0) REVERT: f 32 ASP cc_start: 0.7588 (p0) cc_final: 0.7335 (p0) REVERT: f 37 THR cc_start: 0.7383 (OUTLIER) cc_final: 0.7129 (p) REVERT: f 127 VAL cc_start: 0.8315 (OUTLIER) cc_final: 0.7970 (t) REVERT: f 182 ILE cc_start: 0.9151 (mm) cc_final: 0.8854 (mt) REVERT: f 194 GLU cc_start: 0.7446 (mm-30) cc_final: 0.7170 (mm-30) REVERT: f 218 MET cc_start: 0.7715 (ttp) cc_final: 0.7415 (ttm) REVERT: g 21 TYR cc_start: 0.7672 (m-80) cc_final: 0.7212 (m-80) REVERT: g 72 GLU cc_start: 0.7202 (tp30) cc_final: 0.6666 (tp30) REVERT: g 94 ASP cc_start: 0.8118 (t0) cc_final: 0.7599 (t0) REVERT: g 120 ASN cc_start: 0.7833 (t0) cc_final: 0.7319 (t0) REVERT: g 178 ASP cc_start: 0.7625 (t0) cc_final: 0.7381 (t0) REVERT: g 195 ARG cc_start: 0.8386 (OUTLIER) cc_final: 0.7850 (ttt180) REVERT: h 30 LYS cc_start: 0.8429 (tptt) cc_final: 0.7785 (tptt) REVERT: h 33 LYS cc_start: 0.8097 (mttt) cc_final: 0.7624 (ttmm) REVERT: h 46 ASP cc_start: 0.7946 (t70) cc_final: 0.7590 (t0) REVERT: h 54 LYS cc_start: 0.8114 (pttt) cc_final: 0.7908 (pttm) REVERT: h 88 ARG cc_start: 0.7823 (tpp80) cc_final: 0.7591 (tpp80) REVERT: h 89 ASN cc_start: 0.8809 (t0) cc_final: 0.8597 (t0) REVERT: h 92 GLN cc_start: 0.7421 (mp10) cc_final: 0.6926 (mp10) REVERT: h 172 ASP cc_start: 0.7184 (m-30) cc_final: 0.6843 (m-30) REVERT: h 179 LEU cc_start: 0.8218 (mt) cc_final: 0.7956 (mm) REVERT: h 186 ASP cc_start: 0.8218 (t0) cc_final: 0.7958 (t0) REVERT: h 236 ASP cc_start: 0.8102 (t0) cc_final: 0.7749 (m-30) outliers start: 212 outliers final: 161 residues processed: 1853 average time/residue: 0.6816 time to fit residues: 1988.6021 Evaluate side-chains 1924 residues out of total 5156 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 1738 time to evaluate : 5.046 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain i residue 8 PHE Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 101 TYR Chi-restraints excluded: chain i residue 221 VAL Chi-restraints excluded: chain j residue 35 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 98 THR Chi-restraints excluded: chain j residue 112 GLN Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 193 LEU Chi-restraints excluded: chain j residue 199 THR Chi-restraints excluded: chain j residue 207 SER Chi-restraints excluded: chain j residue 211 GLU Chi-restraints excluded: chain j residue 218 LEU Chi-restraints excluded: chain j residue 223 VAL Chi-restraints excluded: chain j residue 227 VAL Chi-restraints excluded: chain j residue 237 LEU Chi-restraints excluded: chain k residue 12 SER Chi-restraints excluded: chain k residue 69 HIS Chi-restraints excluded: chain k residue 78 LYS Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 96 LYS Chi-restraints excluded: chain k residue 120 THR Chi-restraints excluded: chain k residue 149 THR Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 179 LYS Chi-restraints excluded: chain k residue 205 LEU Chi-restraints excluded: chain k residue 216 HIS Chi-restraints excluded: chain l residue 188 SER Chi-restraints excluded: chain l residue 202 GLN Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain m residue 77 LEU Chi-restraints excluded: chain m residue 173 GLU Chi-restraints excluded: chain m residue 188 ILE Chi-restraints excluded: chain m residue 194 SER Chi-restraints excluded: chain n residue 21 VAL Chi-restraints excluded: chain n residue 78 VAL Chi-restraints excluded: chain n residue 124 THR Chi-restraints excluded: chain n residue 178 LYS Chi-restraints excluded: chain n residue 214 SER Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 92 GLN Chi-restraints excluded: chain B residue 146 GLU Chi-restraints excluded: chain B residue 231 THR Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 39 LYS Chi-restraints excluded: chain C residue 44 VAL Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 111 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 132 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain D residue 13 SER Chi-restraints excluded: chain D residue 22 GLU Chi-restraints excluded: chain D residue 35 ILE Chi-restraints excluded: chain D residue 40 LYS Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain D residue 46 ILE Chi-restraints excluded: chain D residue 93 GLN Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 239 GLU Chi-restraints excluded: chain E residue 9 THR Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 59 SER Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 156 SER Chi-restraints excluded: chain F residue 38 ILE Chi-restraints excluded: chain F residue 54 ILE Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 200 LEU Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 206 GLU Chi-restraints excluded: chain G residue 5 GLN Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 187 LEU Chi-restraints excluded: chain X residue 100 GLU Chi-restraints excluded: chain X residue 169 LYS Chi-restraints excluded: chain o residue 33 THR Chi-restraints excluded: chain o residue 48 THR Chi-restraints excluded: chain o residue 51 THR Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 133 ILE Chi-restraints excluded: chain o residue 148 LEU Chi-restraints excluded: chain o residue 186 VAL Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 48 GLN Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 92 GLU Chi-restraints excluded: chain p residue 100 SER Chi-restraints excluded: chain p residue 102 LEU Chi-restraints excluded: chain p residue 249 GLU Chi-restraints excluded: chain p residue 256 THR Chi-restraints excluded: chain q residue 37 THR Chi-restraints excluded: chain q residue 51 ILE Chi-restraints excluded: chain q residue 73 LEU Chi-restraints excluded: chain q residue 121 CYS Chi-restraints excluded: chain q residue 136 VAL Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain r residue 168 THR Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain s residue 132 THR Chi-restraints excluded: chain s residue 175 ARG Chi-restraints excluded: chain s residue 187 SER Chi-restraints excluded: chain s residue 191 TYR Chi-restraints excluded: chain s residue 243 THR Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ILE Chi-restraints excluded: chain u residue 49 THR Chi-restraints excluded: chain u residue 61 ILE Chi-restraints excluded: chain u residue 87 ILE Chi-restraints excluded: chain u residue 140 THR Chi-restraints excluded: chain u residue 149 GLN Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 37 VAL Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 81 ILE Chi-restraints excluded: chain a residue 117 ASP Chi-restraints excluded: chain a residue 223 ILE Chi-restraints excluded: chain a residue 224 TRP Chi-restraints excluded: chain b residue 43 VAL Chi-restraints excluded: chain b residue 51 VAL Chi-restraints excluded: chain b residue 64 ILE Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 193 ILE Chi-restraints excluded: chain b residue 211 ASN Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 235 THR Chi-restraints excluded: chain b residue 258 LEU Chi-restraints excluded: chain c residue 15 VAL Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 45 ILE Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain c residue 123 MET Chi-restraints excluded: chain c residue 145 LEU Chi-restraints excluded: chain c residue 179 LEU Chi-restraints excluded: chain d residue 4 VAL Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 100 ASN Chi-restraints excluded: chain d residue 152 VAL Chi-restraints excluded: chain d residue 154 GLU Chi-restraints excluded: chain d residue 182 VAL Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 190 PHE Chi-restraints excluded: chain e residue 67 VAL Chi-restraints excluded: chain e residue 76 SER Chi-restraints excluded: chain e residue 142 LEU Chi-restraints excluded: chain e residue 146 ARG Chi-restraints excluded: chain e residue 152 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 169 VAL Chi-restraints excluded: chain e residue 179 MET Chi-restraints excluded: chain e residue 225 SER Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 57 VAL Chi-restraints excluded: chain f residue 127 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 205 ILE Chi-restraints excluded: chain g residue 55 VAL Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 140 THR Chi-restraints excluded: chain g residue 195 ARG Chi-restraints excluded: chain g residue 203 ILE Chi-restraints excluded: chain g residue 208 GLU Chi-restraints excluded: chain g residue 226 PHE Chi-restraints excluded: chain h residue 22 LEU Chi-restraints excluded: chain h residue 51 VAL Chi-restraints excluded: chain h residue 111 VAL Chi-restraints excluded: chain h residue 150 GLN Chi-restraints excluded: chain h residue 190 SER Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain h residue 205 VAL Chi-restraints excluded: chain h residue 215 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 614 random chunks: chunk 386 optimal weight: 0.9980 chunk 518 optimal weight: 0.7980 chunk 149 optimal weight: 0.6980 chunk 449 optimal weight: 2.9990 chunk 71 optimal weight: 0.6980 chunk 135 optimal weight: 1.9990 chunk 487 optimal weight: 0.9990 chunk 204 optimal weight: 0.0970 chunk 500 optimal weight: 0.7980 chunk 61 optimal weight: 0.5980 chunk 89 optimal weight: 2.9990 overall best weight: 0.5778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** i 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 109 GLN k 16 HIS k 116 GLN l 180 GLN ** m 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 225 GLN ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 23 GLN ** F 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 73 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 75 GLN q 89 ASN s 84 GLN ** s 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 82 GLN ** t 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 116 ASN ** e 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 114 ASN ** g 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 203 GLN h 221 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3431 r_free = 0.3431 target = 0.112880 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3267 r_free = 0.3267 target = 0.101832 restraints weight = 73624.314| |-----------------------------------------------------------------------------| r_work (start): 0.3257 rms_B_bonded: 1.79 r_work: 0.3158 rms_B_bonded: 2.12 restraints_weight: 0.5000 r_work: 0.3021 rms_B_bonded: 3.78 restraints_weight: 0.2500 r_work (final): 0.3021 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7987 moved from start: 0.5351 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.207 49234 Z= 0.288 Angle : 0.696 59.199 66584 Z= 0.379 Chirality : 0.045 0.683 7456 Planarity : 0.004 0.082 8590 Dihedral : 4.674 53.494 6820 Min Nonbonded Distance : 1.765 Molprobity Statistics. All-atom Clashscore : 13.13 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.16 % Favored : 96.82 % Rotamer: Outliers : 4.05 % Allowed : 25.39 % Favored : 70.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.64 (0.11), residues: 6200 helix: 1.75 (0.11), residues: 2342 sheet: -0.07 (0.13), residues: 1502 loop : -0.52 (0.13), residues: 2356 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 159 HIS 0.006 0.001 HIS g 64 PHE 0.028 0.002 PHE B 101 TYR 0.022 0.002 TYR G 153 ARG 0.012 0.000 ARG e 128 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 26255.89 seconds wall clock time: 467 minutes 56.46 seconds (28076.46 seconds total)