Starting phenix.real_space_refine on Fri Mar 22 05:06:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h36_34452/03_2024/8h36_34452.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h36_34452/03_2024/8h36_34452.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h36_34452/03_2024/8h36_34452.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h36_34452/03_2024/8h36_34452.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h36_34452/03_2024/8h36_34452.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h36_34452/03_2024/8h36_34452.pdb" } resolution = 4.6 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= 0.017 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 3798 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 6 6.06 5 S 190 5.16 5 C 18111 2.51 5 N 4969 2.21 5 O 5374 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "E PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 40": "OD1" <-> "OD2" Residue "E GLU 66": "OE1" <-> "OE2" Residue "E GLU 67": "OE1" <-> "OE2" Residue "E GLU 102": "OE1" <-> "OE2" Residue "E TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 19": "OE1" <-> "OE2" Residue "A TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 38": "OE1" <-> "OE2" Residue "A TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 106": "OE1" <-> "OE2" Residue "A PHE 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 157": "OE1" <-> "OE2" Residue "A PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 288": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 319": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 350": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 393": "OE1" <-> "OE2" Residue "A TYR 402": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 407": "OD1" <-> "OD2" Residue "A TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 461": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 467": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 469": "OD1" <-> "OD2" Residue "A TYR 473": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 537": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 554": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 569": "OE1" <-> "OE2" Residue "A GLU 593": "OE1" <-> "OE2" Residue "G TYR 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 337": "OD1" <-> "OD2" Residue "G ARG 340": "NH1" <-> "NH2" Residue "G GLU 342": "OE1" <-> "OE2" Residue "G ASP 352": "OD1" <-> "OD2" Residue "G ASP 367": "OD1" <-> "OD2" Residue "G GLU 411": "OE1" <-> "OE2" Residue "G ASP 421": "OD1" <-> "OD2" Residue "G ASP 434": "OD1" <-> "OD2" Residue "G GLU 439": "OE1" <-> "OE2" Residue "G GLU 443": "OE1" <-> "OE2" Residue "G GLU 458": "OE1" <-> "OE2" Residue "G PHE 494": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 558": "OE1" <-> "OE2" Residue "G TYR 657": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 56": "OE1" <-> "OE2" Residue "C GLU 91": "OE1" <-> "OE2" Residue "C TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 280": "OE1" <-> "OE2" Residue "C GLU 358": "OE1" <-> "OE2" Residue "C PHE 366": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 430": "NH1" <-> "NH2" Residue "C TYR 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 438": "NH1" <-> "NH2" Residue "C GLU 471": "OE1" <-> "OE2" Residue "C ARG 475": "NH1" <-> "NH2" Residue "C ARG 488": "NH1" <-> "NH2" Residue "C TYR 512": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 529": "NH1" <-> "NH2" Residue "C PHE 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 536": "NH1" <-> "NH2" Residue "C ARG 537": "NH1" <-> "NH2" Residue "C PHE 605": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 608": "NH1" <-> "NH2" Residue "C PHE 613": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 625": "NH1" <-> "NH2" Residue "C GLU 626": "OE1" <-> "OE2" Residue "C ARG 642": "NH1" <-> "NH2" Residue "C PHE 665": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 688": "NH1" <-> "NH2" Residue "C ARG 692": "NH1" <-> "NH2" Residue "C ASP 698": "OD1" <-> "OD2" Residue "C ARG 733": "NH1" <-> "NH2" Residue "C PHE 734": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 752": "OE1" <-> "OE2" Residue "C TYR 753": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 756": "NH1" <-> "NH2" Residue "C ARG 761": "NH1" <-> "NH2" Residue "B TYR 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 38": "OE1" <-> "OE2" Residue "B TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 106": "OE1" <-> "OE2" Residue "B PHE 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 157": "OE1" <-> "OE2" Residue "B PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 277": "OE1" <-> "OE2" Residue "B TYR 288": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 350": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 368": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 402": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 443": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 461": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 467": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 473": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 537": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 549": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 552": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 554": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 593": "OE1" <-> "OE2" Residue "H TYR 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 340": "NH1" <-> "NH2" Residue "H GLU 342": "OE1" <-> "OE2" Residue "H GLU 345": "OE1" <-> "OE2" Residue "H ASP 352": "OD1" <-> "OD2" Residue "H GLU 403": "OE1" <-> "OE2" Residue "H ASP 421": "OD1" <-> "OD2" Residue "H GLU 439": "OE1" <-> "OE2" Residue "H GLU 443": "OE1" <-> "OE2" Residue "H GLU 458": "OE1" <-> "OE2" Residue "H PHE 494": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 529": "OD1" <-> "OD2" Residue "H GLU 558": "OE1" <-> "OE2" Residue "H GLU 683": "OE1" <-> "OE2" Residue "H TYR 688": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 708": "OD1" <-> "OD2" Residue "F GLU 55": "OE1" <-> "OE2" Residue "F TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 79": "OE1" <-> "OE2" Residue "F TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 257": "OE1" <-> "OE2" Residue "F GLU 265": "OE1" <-> "OE2" Residue "F GLU 278": "OE1" <-> "OE2" Residue "F GLU 280": "OE1" <-> "OE2" Residue "F GLU 358": "OE1" <-> "OE2" Residue "F PHE 366": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 430": "NH1" <-> "NH2" Residue "F TYR 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 438": "NH1" <-> "NH2" Residue "F ARG 475": "NH1" <-> "NH2" Residue "F GLU 486": "OE1" <-> "OE2" Residue "F ARG 488": "NH1" <-> "NH2" Residue "F TYR 512": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 529": "NH1" <-> "NH2" Residue "F PHE 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 536": "NH1" <-> "NH2" Residue "F ARG 537": "NH1" <-> "NH2" Residue "F PHE 605": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 608": "NH1" <-> "NH2" Residue "F PHE 613": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 625": "NH1" <-> "NH2" Residue "F ARG 642": "NH1" <-> "NH2" Residue "F PHE 665": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 688": "NH1" <-> "NH2" Residue "F ARG 692": "NH1" <-> "NH2" Residue "F ARG 733": "NH1" <-> "NH2" Residue "F PHE 734": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 750": "OE1" <-> "OE2" Residue "F ARG 756": "NH1" <-> "NH2" Residue "F ARG 761": "NH1" <-> "NH2" Residue "D PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 40": "OD1" <-> "OD2" Residue "D GLU 66": "OE1" <-> "OE2" Residue "D GLU 102": "OE1" <-> "OE2" Residue "D TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 28650 Number of models: 1 Model: "" Number of chains: 10 Chain: "E" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 737 Classifications: {'peptide': 89} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 87} Chain: "A" Number of atoms: 4582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 567, 4582 Classifications: {'peptide': 567} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 23, 'TRANS': 543} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'ARG:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "G" Number of atoms: 3150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 3150 Classifications: {'peptide': 379} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "C" Number of atoms: 5866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 720, 5866 Classifications: {'peptide': 720} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 17, 'TRANS': 702} Chain breaks: 1 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "B" Number of atoms: 4556 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4556 Classifications: {'peptide': 564} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 23, 'TRANS': 540} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'ARG:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "H" Number of atoms: 3150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 3150 Classifications: {'peptide': 379} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 371} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "F" Number of atoms: 5866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 720, 5866 Classifications: {'peptide': 720} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 17, 'TRANS': 702} Chain breaks: 1 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 737 Classifications: {'peptide': 89} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 87} Chain: "E" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 197 SG CYS E 42 190.978 27.921 108.016 1.00135.97 S ATOM 216 SG CYS E 45 190.250 24.564 108.796 1.00137.74 S ATOM 511 SG CYS E 83 187.621 25.301 106.590 1.00118.07 S ATOM 440 SG CYS E 75 189.988 40.114 103.430 1.00115.91 S ATOM 607 SG CYS E 94 188.226 38.561 106.185 1.00129.19 S ATOM 283 SG CYS E 53 187.279 21.085 104.970 1.00143.05 S ATOM 306 SG CYS E 56 187.322 18.645 102.286 1.00146.03 S ATOM 390 SG CYS E 68 188.993 21.377 101.066 1.00133.77 S ATOM 28104 SG CYS D 42 57.346 116.104 119.947 1.00135.97 S ATOM 28123 SG CYS D 45 57.922 119.400 121.047 1.00137.74 S ATOM 28418 SG CYS D 83 60.281 119.160 118.458 1.00118.07 S ATOM 28347 SG CYS D 75 58.613 104.658 113.777 1.00115.91 S ATOM 28514 SG CYS D 94 60.606 106.033 116.467 1.00129.19 S ATOM 28190 SG CYS D 53 59.466 123.108 117.171 1.00143.05 S ATOM 28213 SG CYS D 56 59.010 126.113 115.039 1.00146.03 S ATOM 28297 SG CYS D 68 57.901 123.556 113.684 1.00133.77 S Time building chain proxies: 15.15, per 1000 atoms: 0.53 Number of scatterers: 28650 At special positions: 0 Unit cell: (247.752, 158.508, 158.508, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 6 29.99 S 190 16.00 O 5374 8.00 N 4969 7.00 C 18111 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: 10.77 Conformation dependent library (CDL) restraints added in 5.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D4001 " pdb="ZN ZN D4001 " - pdb=" ND1 HIS D 80 " pdb="ZN ZN D4001 " - pdb=" SG CYS D 42 " pdb="ZN ZN D4001 " - pdb=" SG CYS D 45 " pdb="ZN ZN D4001 " - pdb=" SG CYS D 83 " pdb=" ZN D4002 " pdb="ZN ZN D4002 " - pdb=" ND1 HIS D 77 " pdb="ZN ZN D4002 " - pdb=" SG CYS D 75 " pdb="ZN ZN D4002 " - pdb=" SG CYS D 94 " pdb=" ZN D4003 " pdb="ZN ZN D4003 " - pdb=" SG CYS D 53 " pdb="ZN ZN D4003 " - pdb=" SG CYS D 68 " pdb="ZN ZN D4003 " - pdb=" SG CYS D 56 " pdb="ZN ZN D4003 " - pdb=" ND1 HIS D 82 " pdb=" ZN E4001 " pdb="ZN ZN E4001 " - pdb=" ND1 HIS E 80 " pdb="ZN ZN E4001 " - pdb=" SG CYS E 42 " pdb="ZN ZN E4001 " - pdb=" SG CYS E 45 " pdb="ZN ZN E4001 " - pdb=" SG CYS E 83 " pdb=" ZN E4002 " pdb="ZN ZN E4002 " - pdb=" ND1 HIS E 77 " pdb="ZN ZN E4002 " - pdb=" SG CYS E 75 " pdb="ZN ZN E4002 " - pdb=" SG CYS E 94 " pdb=" ZN E4003 " pdb="ZN ZN E4003 " - pdb=" SG CYS E 68 " pdb="ZN ZN E4003 " - pdb=" SG CYS E 56 " pdb="ZN ZN E4003 " - pdb=" SG CYS E 53 " pdb="ZN ZN E4003 " - pdb=" ND1 HIS E 82 " Number of angles added : 12 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6730 Finding SS restraints... Secondary structure from input PDB file: 122 helices and 28 sheets defined 50.5% alpha, 11.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.00 Creating SS restraints... Processing helix chain 'E' and resid 81 through 88 Processing helix chain 'A' and resid 11 through 27 Processing helix chain 'A' and resid 45 through 53 removed outlier: 3.539A pdb=" N LEU A 49 " --> pdb=" O HIS A 45 " (cutoff:3.500A) Processing helix chain 'A' and resid 53 through 61 Processing helix chain 'A' and resid 64 through 68 Processing helix chain 'A' and resid 78 through 92 Processing helix chain 'A' and resid 100 through 112 Processing helix chain 'A' and resid 113 through 126 Processing helix chain 'A' and resid 132 through 144 Processing helix chain 'A' and resid 145 through 159 Processing helix chain 'A' and resid 159 through 164 Processing helix chain 'A' and resid 166 through 171 removed outlier: 3.920A pdb=" N MET A 170 " --> pdb=" O GLN A 166 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN A 171 " --> pdb=" O ASP A 167 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 166 through 171' Processing helix chain 'A' and resid 173 through 182 removed outlier: 3.540A pdb=" N SER A 182 " --> pdb=" O ILE A 178 " (cutoff:3.500A) Processing helix chain 'A' and resid 190 through 205 removed outlier: 4.168A pdb=" N VAL A 194 " --> pdb=" O LYS A 190 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ASN A 205 " --> pdb=" O TRP A 201 " (cutoff:3.500A) Processing helix chain 'A' and resid 205 through 210 Processing helix chain 'A' and resid 212 through 218 Processing helix chain 'A' and resid 228 through 234 removed outlier: 3.573A pdb=" N PHE A 234 " --> pdb=" O GLN A 230 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 250 Processing helix chain 'A' and resid 260 through 264 Processing helix chain 'G' and resid 339 through 348 Processing helix chain 'G' and resid 400 through 411 removed outlier: 3.592A pdb=" N GLU G 411 " --> pdb=" O HIS G 407 " (cutoff:3.500A) Processing helix chain 'G' and resid 435 through 439 Processing helix chain 'G' and resid 442 through 508 removed outlier: 3.562A pdb=" N LYS G 448 " --> pdb=" O ALA G 444 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LYS G 506 " --> pdb=" O GLU G 502 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR G 508 " --> pdb=" O TYR G 504 " (cutoff:3.500A) Processing helix chain 'G' and resid 521 through 580 removed outlier: 4.899A pdb=" N ASN G 527 " --> pdb=" O ARG G 523 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP G 529 " --> pdb=" O MET G 525 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N LYS G 530 " --> pdb=" O HIS G 526 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LEU G 531 " --> pdb=" O ASN G 527 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE G 559 " --> pdb=" O GLU G 555 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ARG G 562 " --> pdb=" O GLU G 558 " (cutoff:3.500A) Proline residue: G 568 - end of helix Processing helix chain 'G' and resid 583 through 587 Processing helix chain 'G' and resid 590 through 598 Processing helix chain 'G' and resid 616 through 620 Processing helix chain 'G' and resid 630 through 638 Processing helix chain 'G' and resid 692 through 702 Processing helix chain 'C' and resid 26 through 46 Processing helix chain 'C' and resid 48 through 52 removed outlier: 4.320A pdb=" N GLY C 51 " --> pdb=" O ASN C 48 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU C 52 " --> pdb=" O ASN C 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 48 through 52' Processing helix chain 'C' and resid 53 through 67 removed outlier: 3.679A pdb=" N LEU C 57 " --> pdb=" O SER C 53 " (cutoff:3.500A) Processing helix chain 'C' and resid 70 through 98 removed outlier: 3.777A pdb=" N TYR C 74 " --> pdb=" O GLY C 70 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ASN C 98 " --> pdb=" O LEU C 94 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 123 Processing helix chain 'C' and resid 123 through 130 Processing helix chain 'C' and resid 138 through 151 Processing helix chain 'C' and resid 154 through 174 removed outlier: 3.647A pdb=" N ASP C 159 " --> pdb=" O GLY C 155 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N HIS C 160 " --> pdb=" O CYS C 156 " (cutoff:3.500A) Processing helix chain 'C' and resid 179 through 193 removed outlier: 3.978A pdb=" N ILE C 183 " --> pdb=" O ASP C 179 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 205 removed outlier: 3.780A pdb=" N GLU C 203 " --> pdb=" O SER C 199 " (cutoff:3.500A) Processing helix chain 'C' and resid 205 through 226 removed outlier: 3.700A pdb=" N GLU C 211 " --> pdb=" O ALA C 207 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA C 226 " --> pdb=" O GLN C 222 " (cutoff:3.500A) Processing helix chain 'C' and resid 229 through 248 removed outlier: 3.952A pdb=" N LYS C 235 " --> pdb=" O SER C 231 " (cutoff:3.500A) Processing helix chain 'C' and resid 256 through 269 Processing helix chain 'C' and resid 272 through 279 removed outlier: 3.657A pdb=" N ILE C 276 " --> pdb=" O HIS C 272 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL C 277 " --> pdb=" O MET C 273 " (cutoff:3.500A) Processing helix chain 'C' and resid 283 through 291 removed outlier: 3.836A pdb=" N LYS C 289 " --> pdb=" O VAL C 285 " (cutoff:3.500A) Processing helix chain 'C' and resid 292 through 304 removed outlier: 3.630A pdb=" N LEU C 296 " --> pdb=" O LYS C 292 " (cutoff:3.500A) Processing helix chain 'C' and resid 308 through 329 removed outlier: 3.733A pdb=" N CYS C 316 " --> pdb=" O THR C 312 " (cutoff:3.500A) Processing helix chain 'C' and resid 337 through 359 Processing helix chain 'C' and resid 363 through 378 removed outlier: 3.503A pdb=" N PHE C 377 " --> pdb=" O ASP C 373 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 398 removed outlier: 4.397A pdb=" N LYS C 398 " --> pdb=" O ASP C 394 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 421 removed outlier: 3.690A pdb=" N PHE C 421 " --> pdb=" O VAL C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 424 through 441 removed outlier: 3.790A pdb=" N PHE C 428 " --> pdb=" O GLU C 424 " (cutoff:3.500A) Processing helix chain 'C' and resid 449 through 462 removed outlier: 4.030A pdb=" N ASN C 453 " --> pdb=" O ASP C 449 " (cutoff:3.500A) Processing helix chain 'C' and resid 467 through 495 removed outlier: 3.572A pdb=" N PHE C 474 " --> pdb=" O LEU C 470 " (cutoff:3.500A) Processing helix chain 'C' and resid 525 through 542 Processing helix chain 'C' and resid 598 through 608 Processing helix chain 'C' and resid 612 through 619 Processing helix chain 'C' and resid 624 through 636 Processing helix chain 'C' and resid 684 through 711 removed outlier: 3.784A pdb=" N GLU C 704 " --> pdb=" O LYS C 700 " (cutoff:3.500A) Processing helix chain 'C' and resid 721 through 730 removed outlier: 3.963A pdb=" N GLU C 725 " --> pdb=" O VAL C 721 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU C 730 " --> pdb=" O VAL C 726 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 746 removed outlier: 3.851A pdb=" N GLU C 746 " --> pdb=" O LYS C 742 " (cutoff:3.500A) Processing helix chain 'C' and resid 747 through 751 removed outlier: 3.788A pdb=" N GLU C 750 " --> pdb=" O GLY C 747 " (cutoff:3.500A) Processing helix chain 'B' and resid 11 through 27 removed outlier: 3.676A pdb=" N GLU B 19 " --> pdb=" O VAL B 15 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLN B 27 " --> pdb=" O LEU B 23 " (cutoff:3.500A) Processing helix chain 'B' and resid 45 through 53 Processing helix chain 'B' and resid 53 through 61 Processing helix chain 'B' and resid 64 through 69 removed outlier: 3.546A pdb=" N LYS B 68 " --> pdb=" O LEU B 64 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 91 Processing helix chain 'B' and resid 100 through 112 Processing helix chain 'B' and resid 113 through 126 Processing helix chain 'B' and resid 132 through 144 Processing helix chain 'B' and resid 145 through 159 Processing helix chain 'B' and resid 159 through 164 Processing helix chain 'B' and resid 166 through 171 removed outlier: 3.977A pdb=" N MET B 170 " --> pdb=" O GLN B 166 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN B 171 " --> pdb=" O ASP B 167 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 166 through 171' Processing helix chain 'B' and resid 173 through 183 removed outlier: 3.642A pdb=" N ASP B 179 " --> pdb=" O ASP B 175 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ILE B 180 " --> pdb=" O LEU B 176 " (cutoff:3.500A) Processing helix chain 'B' and resid 190 through 203 removed outlier: 4.185A pdb=" N VAL B 194 " --> pdb=" O LYS B 190 " (cutoff:3.500A) Processing helix chain 'B' and resid 205 through 210 Processing helix chain 'B' and resid 212 through 218 Processing helix chain 'B' and resid 229 through 234 Processing helix chain 'B' and resid 241 through 247 removed outlier: 3.744A pdb=" N VAL B 245 " --> pdb=" O ASP B 241 " (cutoff:3.500A) Processing helix chain 'H' and resid 341 through 347 Processing helix chain 'H' and resid 400 through 410 Processing helix chain 'H' and resid 435 through 439 Processing helix chain 'H' and resid 442 through 508 removed outlier: 3.713A pdb=" N LYS H 506 " --> pdb=" O GLU H 502 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR H 508 " --> pdb=" O TYR H 504 " (cutoff:3.500A) Processing helix chain 'H' and resid 521 through 581 removed outlier: 5.021A pdb=" N ASN H 527 " --> pdb=" O ARG H 523 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N TYR H 528 " --> pdb=" O ILE H 524 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ILE H 559 " --> pdb=" O GLU H 555 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ARG H 562 " --> pdb=" O GLU H 558 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS H 567 " --> pdb=" O MET H 563 " (cutoff:3.500A) Proline residue: H 568 - end of helix Processing helix chain 'H' and resid 584 through 588 removed outlier: 3.903A pdb=" N GLY H 588 " --> pdb=" O THR H 585 " (cutoff:3.500A) Processing helix chain 'H' and resid 590 through 600 Processing helix chain 'H' and resid 616 through 620 Processing helix chain 'H' and resid 630 through 639 Processing helix chain 'H' and resid 690 through 701 removed outlier: 3.936A pdb=" N HIS H 700 " --> pdb=" O LEU H 696 " (cutoff:3.500A) Processing helix chain 'F' and resid 26 through 46 Processing helix chain 'F' and resid 48 through 52 removed outlier: 4.320A pdb=" N GLY F 51 " --> pdb=" O ASN F 48 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LEU F 52 " --> pdb=" O ASN F 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 48 through 52' Processing helix chain 'F' and resid 53 through 67 removed outlier: 3.580A pdb=" N LEU F 57 " --> pdb=" O SER F 53 " (cutoff:3.500A) Processing helix chain 'F' and resid 69 through 95 Processing helix chain 'F' and resid 100 through 123 Processing helix chain 'F' and resid 123 through 130 Processing helix chain 'F' and resid 138 through 151 Processing helix chain 'F' and resid 154 through 174 removed outlier: 3.650A pdb=" N ASP F 159 " --> pdb=" O GLY F 155 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N HIS F 160 " --> pdb=" O CYS F 156 " (cutoff:3.500A) Processing helix chain 'F' and resid 179 through 193 removed outlier: 3.979A pdb=" N ILE F 183 " --> pdb=" O ASP F 179 " (cutoff:3.500A) Processing helix chain 'F' and resid 198 through 205 removed outlier: 3.779A pdb=" N GLU F 203 " --> pdb=" O SER F 199 " (cutoff:3.500A) Processing helix chain 'F' and resid 205 through 226 removed outlier: 3.700A pdb=" N GLU F 211 " --> pdb=" O ALA F 207 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA F 226 " --> pdb=" O GLN F 222 " (cutoff:3.500A) Processing helix chain 'F' and resid 229 through 250 removed outlier: 3.952A pdb=" N LYS F 235 " --> pdb=" O SER F 231 " (cutoff:3.500A) Processing helix chain 'F' and resid 253 through 255 No H-bonds generated for 'chain 'F' and resid 253 through 255' Processing helix chain 'F' and resid 256 through 279 removed outlier: 3.554A pdb=" N ILE F 260 " --> pdb=" O THR F 256 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS F 274 " --> pdb=" O SER F 270 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR F 275 " --> pdb=" O LYS F 271 " (cutoff:3.500A) Processing helix chain 'F' and resid 283 through 291 removed outlier: 3.836A pdb=" N LYS F 289 " --> pdb=" O VAL F 285 " (cutoff:3.500A) Processing helix chain 'F' and resid 292 through 304 removed outlier: 3.632A pdb=" N LEU F 296 " --> pdb=" O LYS F 292 " (cutoff:3.500A) Processing helix chain 'F' and resid 308 through 329 removed outlier: 3.733A pdb=" N CYS F 316 " --> pdb=" O THR F 312 " (cutoff:3.500A) Processing helix chain 'F' and resid 337 through 359 Processing helix chain 'F' and resid 363 through 378 removed outlier: 3.503A pdb=" N PHE F 377 " --> pdb=" O ASP F 373 " (cutoff:3.500A) Processing helix chain 'F' and resid 383 through 398 removed outlier: 4.397A pdb=" N LYS F 398 " --> pdb=" O ASP F 394 " (cutoff:3.500A) Processing helix chain 'F' and resid 405 through 421 removed outlier: 3.690A pdb=" N PHE F 421 " --> pdb=" O VAL F 417 " (cutoff:3.500A) Processing helix chain 'F' and resid 424 through 441 removed outlier: 3.790A pdb=" N PHE F 428 " --> pdb=" O GLU F 424 " (cutoff:3.500A) Processing helix chain 'F' and resid 449 through 462 removed outlier: 4.030A pdb=" N ASN F 453 " --> pdb=" O ASP F 449 " (cutoff:3.500A) Processing helix chain 'F' and resid 466 through 493 Processing helix chain 'F' and resid 525 through 542 Processing helix chain 'F' and resid 598 through 608 Processing helix chain 'F' and resid 612 through 619 Processing helix chain 'F' and resid 624 through 636 Processing helix chain 'F' and resid 684 through 711 removed outlier: 3.715A pdb=" N GLU F 704 " --> pdb=" O LYS F 700 " (cutoff:3.500A) Processing helix chain 'F' and resid 721 through 730 removed outlier: 3.964A pdb=" N GLU F 725 " --> pdb=" O VAL F 721 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU F 730 " --> pdb=" O VAL F 726 " (cutoff:3.500A) Processing helix chain 'F' and resid 737 through 746 removed outlier: 3.851A pdb=" N GLU F 746 " --> pdb=" O LYS F 742 " (cutoff:3.500A) Processing helix chain 'F' and resid 747 through 751 removed outlier: 3.797A pdb=" N GLU F 750 " --> pdb=" O GLY F 747 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG F 751 " --> pdb=" O LEU F 748 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 747 through 751' Processing helix chain 'D' and resid 81 through 86 Processing helix chain 'D' and resid 87 through 89 No H-bonds generated for 'chain 'D' and resid 87 through 89' Processing sheet with id=AA1, first strand: chain 'C' and resid 502 through 503 removed outlier: 3.548A pdb=" N ASP C 502 " --> pdb=" O LYS E 25 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASP C 558 " --> pdb=" O LYS E 25 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 506 through 509 removed outlier: 3.621A pdb=" N LEU C 508 " --> pdb=" O ALA E 31 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N TRP E 33 " --> pdb=" O LEU C 508 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU E 32 " --> pdb=" O THR C 549 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR C 549 " --> pdb=" O LEU E 32 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLN C 547 " --> pdb=" O ALA E 34 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'E' and resid 70 through 72 Processing sheet with id=AA4, first strand: chain 'A' and resid 40 through 44 removed outlier: 6.196A pdb=" N VAL A 34 " --> pdb=" O VAL A 72 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 294 through 298 removed outlier: 3.580A pdb=" N LYS A 294 " --> pdb=" O SER A 289 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N SER A 285 " --> pdb=" O LEU A 298 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 306 through 312 removed outlier: 3.700A pdb=" N HIS A 306 " --> pdb=" O GLN A 324 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N VAL A 308 " --> pdb=" O GLY A 322 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N GLY A 322 " --> pdb=" O VAL A 308 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N THR A 310 " --> pdb=" O ILE A 320 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N ILE A 320 " --> pdb=" O THR A 310 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N VAL A 312 " --> pdb=" O ILE A 318 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N ILE A 318 " --> pdb=" O VAL A 312 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 306 through 312 removed outlier: 3.700A pdb=" N HIS A 306 " --> pdb=" O GLN A 324 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N VAL A 308 " --> pdb=" O GLY A 322 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N GLY A 322 " --> pdb=" O VAL A 308 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N THR A 310 " --> pdb=" O ILE A 320 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N ILE A 320 " --> pdb=" O THR A 310 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N VAL A 312 " --> pdb=" O ILE A 318 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N ILE A 318 " --> pdb=" O VAL A 312 " (cutoff:3.500A) removed outlier: 5.250A pdb=" N ILE A 318 " --> pdb=" O PHE A 353 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N THR A 359 " --> pdb=" O ASP A 354 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.688A pdb=" N ILE A 382 " --> pdb=" O TYR A 402 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N VAL A 399 " --> pdb=" O VAL A 412 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 423 through 427 removed outlier: 3.674A pdb=" N ALA A 423 " --> pdb=" O MET A 434 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 460 through 467 removed outlier: 5.456A pdb=" N PHE A 461 " --> pdb=" O GLY A 476 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N GLY A 476 " --> pdb=" O PHE A 461 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA A 465 " --> pdb=" O PHE A 472 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA A 513 " --> pdb=" O VAL A 499 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N ILE A 501 " --> pdb=" O MET A 511 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N MET A 511 " --> pdb=" O ILE A 501 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N ASP A 503 " --> pdb=" O TRP A 509 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N TRP A 509 " --> pdb=" O ASP A 503 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 527 through 530 removed outlier: 5.308A pdb=" N LEU A 534 " --> pdb=" O TYR A 554 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N TYR A 554 " --> pdb=" O LEU A 534 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL A 536 " --> pdb=" O TYR A 552 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR A 552 " --> pdb=" O VAL A 536 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL A 550 " --> pdb=" O MET A 538 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N TYR A 549 " --> pdb=" O HIS A 566 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N HIS A 566 " --> pdb=" O TYR A 549 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N THR A 551 " --> pdb=" O ARG A 564 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'G' and resid 355 through 359 removed outlier: 3.512A pdb=" N LYS G 379 " --> pdb=" O LEU G 372 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN G 377 " --> pdb=" O LYS G 374 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'G' and resid 679 through 680 removed outlier: 3.626A pdb=" N GLY G 680 " --> pdb=" O ASN G 673 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N TYR G 657 " --> pdb=" O ILE G 672 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N THR G 645 " --> pdb=" O VAL G 662 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 645 through 646 Processing sheet with id=AB6, first strand: chain 'B' and resid 40 through 44 Processing sheet with id=AB7, first strand: chain 'B' and resid 294 through 298 removed outlier: 3.672A pdb=" N LYS B 294 " --> pdb=" O SER B 289 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N SER B 285 " --> pdb=" O LEU B 298 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N VAL B 286 " --> pdb=" O ILE B 272 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N ILE B 272 " --> pdb=" O VAL B 286 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N TYR B 288 " --> pdb=" O ILE B 270 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N ILE B 270 " --> pdb=" O TYR B 288 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 311 through 312 removed outlier: 5.454A pdb=" N ILE B 318 " --> pdb=" O PHE B 353 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 324 through 325 Processing sheet with id=AC1, first strand: chain 'B' and resid 374 through 378 removed outlier: 3.624A pdb=" N ILE B 385 " --> pdb=" O SER B 374 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 423 through 427 removed outlier: 3.630A pdb=" N ALA B 423 " --> pdb=" O MET B 434 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 463 through 467 removed outlier: 3.694A pdb=" N GLU B 500 " --> pdb=" O TYR B 473 " (cutoff:3.500A) removed outlier: 7.538A pdb=" N VAL B 499 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA B 512 " --> pdb=" O VAL B 499 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU B 508 " --> pdb=" O ASP B 503 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 524 through 530 removed outlier: 3.664A pdb=" N ARG B 539 " --> pdb=" O CYS B 524 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N LEU B 534 " --> pdb=" O TYR B 554 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N TYR B 554 " --> pdb=" O LEU B 534 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N TYR B 549 " --> pdb=" O HIS B 566 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N HIS B 566 " --> pdb=" O TYR B 549 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N THR B 551 " --> pdb=" O ARG B 564 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG B 564 " --> pdb=" O THR B 551 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 355 through 359 removed outlier: 3.511A pdb=" N LYS H 379 " --> pdb=" O LEU H 372 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN H 377 " --> pdb=" O LYS H 374 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 678 through 680 removed outlier: 3.836A pdb=" N TYR H 657 " --> pdb=" O ILE H 672 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N THR H 645 " --> pdb=" O VAL H 662 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'F' and resid 502 through 503 removed outlier: 3.536A pdb=" N ASP F 502 " --> pdb=" O LYS D 25 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ASP F 558 " --> pdb=" O LYS D 25 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'F' and resid 506 through 509 removed outlier: 5.900A pdb=" N ARG F 506 " --> pdb=" O ALA D 31 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N TRP D 33 " --> pdb=" O ARG F 506 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N LEU F 508 " --> pdb=" O TRP D 33 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU D 32 " --> pdb=" O THR F 549 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR F 549 " --> pdb=" O LEU D 32 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN F 547 " --> pdb=" O ALA D 34 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 645 through 646 Processing sheet with id=AD1, first strand: chain 'D' and resid 70 through 72 1435 hydrogen bonds defined for protein. 4152 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: 9.71 Time building geometry restraints manager: 11.79 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.15 - 1.28: 4808 1.28 - 1.42: 7325 1.42 - 1.55: 16747 1.55 - 1.68: 33 1.68 - 1.81: 298 Bond restraints: 29211 Sorted by residual: bond pdb=" CA TYR C 58 " pdb=" C TYR C 58 " ideal model delta sigma weight residual 1.523 1.419 0.104 1.35e-02 5.49e+03 5.97e+01 bond pdb=" CA TYR C 62 " pdb=" C TYR C 62 " ideal model delta sigma weight residual 1.523 1.419 0.104 1.35e-02 5.49e+03 5.94e+01 bond pdb=" CA PHE C 54 " pdb=" C PHE C 54 " ideal model delta sigma weight residual 1.522 1.419 0.104 1.37e-02 5.33e+03 5.73e+01 bond pdb=" C VAL C 264 " pdb=" O VAL C 264 " ideal model delta sigma weight residual 1.237 1.313 -0.077 1.12e-02 7.97e+03 4.71e+01 bond pdb=" CA GLU C 55 " pdb=" C GLU C 55 " ideal model delta sigma weight residual 1.524 1.435 0.088 1.29e-02 6.01e+03 4.68e+01 ... (remaining 29206 not shown) Histogram of bond angle deviations from ideal: 99.86 - 106.84: 711 106.84 - 113.82: 16035 113.82 - 120.80: 13729 120.80 - 127.78: 8689 127.78 - 134.75: 241 Bond angle restraints: 39405 Sorted by residual: angle pdb=" N HIS F 67 " pdb=" CA HIS F 67 " pdb=" C HIS F 67 " ideal model delta sigma weight residual 112.97 100.70 12.27 1.06e+00 8.90e-01 1.34e+02 angle pdb=" N GLU C 55 " pdb=" CA GLU C 55 " pdb=" C GLU C 55 " ideal model delta sigma weight residual 111.36 99.86 11.50 1.09e+00 8.42e-01 1.11e+02 angle pdb=" N PHE F 466 " pdb=" CA PHE F 466 " pdb=" C PHE F 466 " ideal model delta sigma weight residual 114.56 102.45 12.11 1.27e+00 6.20e-01 9.09e+01 angle pdb=" N ARG F 90 " pdb=" CA ARG F 90 " pdb=" C ARG F 90 " ideal model delta sigma weight residual 111.07 102.05 9.02 1.07e+00 8.73e-01 7.11e+01 angle pdb=" N LYS C 72 " pdb=" CA LYS C 72 " pdb=" C LYS C 72 " ideal model delta sigma weight residual 111.33 102.29 9.04 1.21e+00 6.83e-01 5.58e+01 ... (remaining 39400 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.92: 15801 17.92 - 35.83: 1183 35.83 - 53.75: 534 53.75 - 71.66: 212 71.66 - 89.58: 52 Dihedral angle restraints: 17782 sinusoidal: 7407 harmonic: 10375 Sorted by residual: dihedral pdb=" C ARG C 90 " pdb=" N ARG C 90 " pdb=" CA ARG C 90 " pdb=" CB ARG C 90 " ideal model delta harmonic sigma weight residual -122.60 -106.44 -16.16 0 2.50e+00 1.60e-01 4.18e+01 dihedral pdb=" C HIS C 84 " pdb=" N HIS C 84 " pdb=" CA HIS C 84 " pdb=" CB HIS C 84 " ideal model delta harmonic sigma weight residual -122.60 -109.36 -13.24 0 2.50e+00 1.60e-01 2.80e+01 dihedral pdb=" C ARG F 266 " pdb=" N ARG F 266 " pdb=" CA ARG F 266 " pdb=" CB ARG F 266 " ideal model delta harmonic sigma weight residual -122.60 -135.83 13.23 0 2.50e+00 1.60e-01 2.80e+01 ... (remaining 17779 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.092: 3626 0.092 - 0.185: 557 0.185 - 0.277: 97 0.277 - 0.369: 20 0.369 - 0.461: 6 Chirality restraints: 4306 Sorted by residual: chirality pdb=" CA VAL C 264 " pdb=" N VAL C 264 " pdb=" C VAL C 264 " pdb=" CB VAL C 264 " both_signs ideal model delta sigma weight residual False 2.44 2.90 -0.46 2.00e-01 2.50e+01 5.32e+00 chirality pdb=" CA ARG C 90 " pdb=" N ARG C 90 " pdb=" C ARG C 90 " pdb=" CB ARG C 90 " both_signs ideal model delta sigma weight residual False 2.51 2.93 -0.42 2.00e-01 2.50e+01 4.37e+00 chirality pdb=" CA ARG F 266 " pdb=" N ARG F 266 " pdb=" C ARG F 266 " pdb=" CB ARG F 266 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 3.98e+00 ... (remaining 4303 not shown) Planarity restraints: 5063 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA TRP D 27 " 0.026 2.00e-02 2.50e+03 4.89e-02 2.39e+01 pdb=" C TRP D 27 " -0.085 2.00e-02 2.50e+03 pdb=" O TRP D 27 " 0.030 2.00e-02 2.50e+03 pdb=" N ASN D 28 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TRP E 27 " 0.026 2.00e-02 2.50e+03 4.88e-02 2.38e+01 pdb=" C TRP E 27 " -0.084 2.00e-02 2.50e+03 pdb=" O TRP E 27 " 0.030 2.00e-02 2.50e+03 pdb=" N ASN E 28 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU C 71 " -0.022 2.00e-02 2.50e+03 4.48e-02 2.00e+01 pdb=" C GLU C 71 " 0.077 2.00e-02 2.50e+03 pdb=" O GLU C 71 " -0.030 2.00e-02 2.50e+03 pdb=" N LYS C 72 " -0.026 2.00e-02 2.50e+03 ... (remaining 5060 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 2646 2.74 - 3.28: 29752 3.28 - 3.82: 48758 3.82 - 4.36: 58675 4.36 - 4.90: 94170 Nonbonded interactions: 234001 Sorted by model distance: nonbonded pdb=" OG1 THR C 404 " pdb=" OE2 GLU C 407 " model vdw 2.201 2.440 nonbonded pdb=" OG1 THR F 404 " pdb=" OE2 GLU F 407 " model vdw 2.202 2.440 nonbonded pdb=" ND2 ASN B 358 " pdb=" O LEU B 591 " model vdw 2.207 2.520 nonbonded pdb=" CD ARG B 154 " pdb=" NE2 GLN B 357 " model vdw 2.221 3.520 nonbonded pdb=" OG1 THR F 612 " pdb=" O ASN F 655 " model vdw 2.237 2.440 ... (remaining 233996 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and resid 7 through 602) selection = (chain 'B' and (resid 7 through 495 or resid 497 through 602)) } ncs_group { reference = chain 'C' selection = chain 'F' } ncs_group { reference = chain 'D' selection = chain 'E' } ncs_group { reference = chain 'G' selection = chain 'H' } 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 group one per residue 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: 3.750 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.210 Construct map_model_manager: 0.020 Extract box with map and model: 13.200 Check model and map are aligned: 0.490 Set scattering table: 0.300 Process input model: 79.260 Find NCS groups from input model: 1.580 Set up NCS constraints: 0.180 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.700 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 101.690 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5212 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 : 0.008 0.104 29211 Z= 0.494 Angle : 1.033 12.269 39405 Z= 0.739 Chirality : 0.071 0.461 4306 Planarity : 0.004 0.063 5063 Dihedral : 17.132 89.575 11052 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 13.04 Ramachandran Plot: Outliers : 1.50 % Allowed : 8.78 % Favored : 89.73 % Rotamer: Outliers : 14.08 % Allowed : 8.75 % Favored : 77.17 % Cbeta Deviations : 0.45 % 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: -3.21 (0.12), residues: 3475 helix: -1.47 (0.11), residues: 1626 sheet: -1.26 (0.26), residues: 343 loop : -3.09 (0.14), residues: 1506 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP E 35 HIS 0.011 0.001 HIS C 701 PHE 0.008 0.001 PHE H 398 TYR 0.018 0.001 TYR G 698 ARG 0.007 0.000 ARG H 358 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1444 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 446 poor density : 998 time to evaluate : 3.180 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: 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: 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: 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: E 50 MET cc_start: 0.3908 (OUTLIER) cc_final: 0.3594 (ptt) REVERT: E 54 ILE cc_start: 0.6589 (OUTLIER) cc_final: 0.6384 (pt) REVERT: E 55 GLU cc_start: 0.5990 (OUTLIER) cc_final: 0.5628 (tt0) REVERT: A 13 TYR cc_start: 0.8291 (t80) cc_final: 0.7738 (t80) REVERT: A 20 GLN cc_start: 0.7998 (tp40) cc_final: 0.7627 (tm-30) REVERT: A 27 GLN cc_start: 0.7098 (tp40) cc_final: 0.6582 (tp40) REVERT: A 30 PHE cc_start: 0.5933 (m-80) cc_final: 0.5615 (m-80) REVERT: A 32 ASP cc_start: 0.7171 (p0) cc_final: 0.6783 (p0) REVERT: A 35 LEU cc_start: 0.8867 (mt) cc_final: 0.8665 (mt) REVERT: A 37 VAL cc_start: 0.7152 (OUTLIER) cc_final: 0.5738 (p) REVERT: A 38 GLU cc_start: 0.6921 (pm20) cc_final: 0.6437 (pm20) REVERT: A 42 PHE cc_start: 0.7174 (m-80) cc_final: 0.6801 (m-80) REVERT: A 46 LYS cc_start: 0.7141 (mttt) cc_final: 0.6766 (mtmm) REVERT: A 78 ASP cc_start: 0.8088 (t0) cc_final: 0.7879 (t70) REVERT: A 83 GLN cc_start: 0.8652 (tp40) cc_final: 0.8429 (mm-40) REVERT: A 96 MET cc_start: 0.6875 (pmm) cc_final: 0.6657 (pmm) REVERT: A 102 GLU cc_start: 0.8177 (pm20) cc_final: 0.7592 (pm20) REVERT: A 105 TYR cc_start: 0.8111 (t80) cc_final: 0.7595 (t80) REVERT: A 106 GLU cc_start: 0.8527 (tt0) cc_final: 0.7802 (tm-30) REVERT: A 117 LEU cc_start: 0.8617 (mt) cc_final: 0.7994 (tt) REVERT: A 120 CYS cc_start: 0.9093 (m) cc_final: 0.8357 (p) REVERT: A 121 ARG cc_start: 0.8594 (ttm170) cc_final: 0.7954 (mtm110) REVERT: A 122 GLU cc_start: 0.8474 (pp20) cc_final: 0.8195 (pp20) REVERT: A 124 LEU cc_start: 0.8972 (mt) cc_final: 0.8347 (pp) REVERT: A 133 CYS cc_start: 0.8331 (OUTLIER) cc_final: 0.6420 (t) REVERT: A 134 VAL cc_start: 0.8847 (OUTLIER) cc_final: 0.8516 (p) REVERT: A 139 PHE cc_start: 0.8000 (t80) cc_final: 0.7351 (t80) REVERT: A 141 ASP cc_start: 0.8659 (t0) cc_final: 0.8195 (t0) REVERT: A 145 CYS cc_start: 0.7822 (t) cc_final: 0.5782 (t) REVERT: A 149 LYS cc_start: 0.8095 (tttt) cc_final: 0.7832 (ttpp) REVERT: A 155 MET cc_start: 0.8132 (tpp) cc_final: 0.7494 (tpp) REVERT: A 157 GLU cc_start: 0.7868 (mm-30) cc_final: 0.7088 (mm-30) REVERT: A 169 PHE cc_start: 0.8470 (t80) cc_final: 0.7981 (t80) REVERT: A 181 LEU cc_start: 0.8741 (mt) cc_final: 0.8442 (mt) REVERT: A 184 ASP cc_start: 0.7623 (p0) cc_final: 0.7256 (t0) REVERT: A 191 GLU cc_start: 0.7267 (pp20) cc_final: 0.6882 (pp20) REVERT: A 219 GLN cc_start: 0.8563 (mm-40) cc_final: 0.8328 (mm-40) REVERT: A 257 PHE cc_start: 0.5139 (m-80) cc_final: 0.4664 (m-80) REVERT: A 275 SER cc_start: 0.4640 (OUTLIER) cc_final: 0.4340 (p) REVERT: A 283 TYR cc_start: 0.5863 (OUTLIER) cc_final: 0.4967 (m-80) REVERT: A 318 ILE cc_start: 0.8187 (mt) cc_final: 0.7890 (mm) REVERT: A 354 ASP cc_start: 0.6116 (t0) cc_final: 0.4327 (t0) REVERT: A 361 PHE cc_start: 0.6541 (m-80) cc_final: 0.6140 (m-80) REVERT: A 390 VAL cc_start: 0.0821 (OUTLIER) cc_final: 0.0460 (p) REVERT: A 507 ASN cc_start: 0.6749 (t0) cc_final: 0.6304 (t0) REVERT: A 573 TRP cc_start: 0.4828 (p90) cc_final: 0.4061 (p90) REVERT: G 332 GLU cc_start: 0.3809 (OUTLIER) cc_final: 0.3572 (tm-30) REVERT: G 341 GLU cc_start: 0.2205 (OUTLIER) cc_final: 0.0329 (pm20) REVERT: G 345 GLU cc_start: 0.2132 (OUTLIER) cc_final: 0.1551 (tm-30) REVERT: G 421 ASP cc_start: 0.3740 (OUTLIER) cc_final: 0.3353 (p0) REVERT: G 478 GLN cc_start: 0.8232 (OUTLIER) cc_final: 0.7846 (mm110) REVERT: G 487 PHE cc_start: 0.8835 (m-10) cc_final: 0.8183 (m-80) REVERT: G 492 LYS cc_start: 0.7958 (tppt) cc_final: 0.7619 (tppt) REVERT: G 532 LYS cc_start: 0.8796 (mmmt) cc_final: 0.8281 (mttp) REVERT: G 534 ARG cc_start: 0.8600 (ttt90) cc_final: 0.8136 (ttt90) REVERT: G 545 LEU cc_start: 0.8494 (mm) cc_final: 0.8156 (mt) REVERT: G 705 GLN cc_start: -0.3028 (OUTLIER) cc_final: -0.3479 (pt0) REVERT: G 713 THR cc_start: -0.2152 (OUTLIER) cc_final: -0.2357 (t) REVERT: C 38 LYS cc_start: 0.8990 (mtmt) cc_final: 0.8789 (pttm) REVERT: C 48 ASN cc_start: 0.7539 (m110) cc_final: 0.7243 (m-40) REVERT: C 49 ASN cc_start: 0.7478 (p0) cc_final: 0.7063 (p0) REVERT: C 54 PHE cc_start: 0.8182 (m-10) cc_final: 0.7814 (m-10) REVERT: C 55 GLU cc_start: 0.8314 (OUTLIER) cc_final: 0.8067 (mp0) REVERT: C 56 GLU cc_start: 0.8842 (mt-10) cc_final: 0.8050 (tp30) REVERT: C 59 ARG cc_start: 0.8747 (ttp80) cc_final: 0.8250 (ttp-110) REVERT: C 60 ASN cc_start: 0.8553 (m-40) cc_final: 0.7580 (m-40) REVERT: C 66 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8587 (tt) REVERT: C 69 HIS cc_start: 0.7931 (m-70) cc_final: 0.7117 (m-70) REVERT: C 74 TYR cc_start: 0.8874 (t80) cc_final: 0.8670 (t80) REVERT: C 78 ARG cc_start: 0.9172 (ttm110) cc_final: 0.8949 (mtp-110) REVERT: C 83 GLU cc_start: 0.8525 (tm-30) cc_final: 0.8228 (tp30) REVERT: C 85 LEU cc_start: 0.8970 (mt) cc_final: 0.8738 (mt) REVERT: C 88 LYS cc_start: 0.9109 (OUTLIER) cc_final: 0.8777 (mptt) REVERT: C 90 ARG cc_start: 0.8926 (OUTLIER) cc_final: 0.8649 (mmt180) REVERT: C 91 GLU cc_start: 0.8314 (mt-10) cc_final: 0.7878 (mt-10) REVERT: C 101 PHE cc_start: 0.8509 (t80) cc_final: 0.8095 (t80) REVERT: C 102 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8276 (tt) REVERT: C 111 ASP cc_start: 0.8892 (m-30) cc_final: 0.8682 (m-30) REVERT: C 112 HIS cc_start: 0.8062 (t70) cc_final: 0.7189 (t70) REVERT: C 113 GLN cc_start: 0.8461 (tt0) cc_final: 0.8255 (tt0) REVERT: C 116 MET cc_start: 0.7787 (ptm) cc_final: 0.6487 (ptm) REVERT: C 124 MET cc_start: 0.6413 (ppp) cc_final: 0.5729 (ppp) REVERT: C 128 ARG cc_start: 0.8608 (mmt90) cc_final: 0.8007 (mtt-85) REVERT: C 130 TYR cc_start: 0.7925 (t80) cc_final: 0.7280 (t80) REVERT: C 140 TYR cc_start: 0.8863 (t80) cc_final: 0.8334 (t80) REVERT: C 142 LEU cc_start: 0.8732 (tp) cc_final: 0.8520 (tp) REVERT: C 145 ILE cc_start: 0.8385 (mt) cc_final: 0.7909 (tt) REVERT: C 147 PHE cc_start: 0.8434 (t80) cc_final: 0.8050 (t80) REVERT: C 149 ASP cc_start: 0.8284 (m-30) cc_final: 0.7923 (m-30) REVERT: C 154 TYR cc_start: 0.8055 (t80) cc_final: 0.7416 (t80) REVERT: C 158 ARG cc_start: 0.8657 (ttm-80) cc_final: 0.8280 (tpp80) REVERT: C 162 ARG cc_start: 0.8972 (ptm160) cc_final: 0.8199 (ptp90) REVERT: C 163 GLN cc_start: 0.8934 (mm110) cc_final: 0.8596 (mm110) REVERT: C 168 MET cc_start: 0.9057 (ptp) cc_final: 0.8075 (ptp) REVERT: C 172 GLU cc_start: 0.7914 (mm-30) cc_final: 0.7566 (mm-30) REVERT: C 184 ARG cc_start: 0.8322 (ptt-90) cc_final: 0.8088 (ptm-80) REVERT: C 185 ASN cc_start: 0.8502 (m-40) cc_final: 0.7928 (t0) REVERT: C 188 GLN cc_start: 0.8157 (pt0) cc_final: 0.7542 (pp30) REVERT: C 189 MET cc_start: 0.8773 (ptp) cc_final: 0.7818 (tmm) REVERT: C 191 MET cc_start: 0.8140 (ppp) cc_final: 0.7599 (ppp) REVERT: C 193 LEU cc_start: 0.8857 (mt) cc_final: 0.8595 (mt) REVERT: C 195 LEU cc_start: 0.9029 (mt) cc_final: 0.8547 (tp) REVERT: C 198 ARG cc_start: 0.6939 (ptm160) cc_final: 0.6539 (ptm160) REVERT: C 201 TYR cc_start: 0.8382 (t80) cc_final: 0.7861 (t80) REVERT: C 205 PHE cc_start: 0.7990 (t80) cc_final: 0.7626 (t80) REVERT: C 206 GLU cc_start: 0.7782 (tp30) cc_final: 0.7574 (mt-10) REVERT: C 209 PHE cc_start: 0.8847 (t80) cc_final: 0.8524 (t80) REVERT: C 215 GLU cc_start: 0.8332 (pp20) cc_final: 0.8054 (mm-30) REVERT: C 216 PHE cc_start: 0.8755 (t80) cc_final: 0.8275 (t80) REVERT: C 217 PHE cc_start: 0.8989 (m-10) cc_final: 0.7881 (m-10) REVERT: C 218 GLN cc_start: 0.8984 (mt0) cc_final: 0.8636 (tm-30) REVERT: C 219 MET cc_start: 0.8367 (mmp) cc_final: 0.8053 (mmp) REVERT: C 220 GLU cc_start: 0.9077 (pt0) cc_final: 0.8516 (pt0) REVERT: C 222 GLN cc_start: 0.8807 (mm110) cc_final: 0.8573 (tp40) REVERT: C 234 ILE cc_start: 0.8734 (pt) cc_final: 0.7337 (pt) REVERT: C 238 GLU cc_start: 0.8949 (tp30) cc_final: 0.8621 (tp30) REVERT: C 240 ARG cc_start: 0.8410 (mmt180) cc_final: 0.8132 (mmm-85) REVERT: C 241 ILE cc_start: 0.8997 (mm) cc_final: 0.8314 (mt) REVERT: C 244 GLU cc_start: 0.8670 (mm-30) cc_final: 0.8318 (pp20) REVERT: C 258 GLU cc_start: 0.8398 (tm-30) cc_final: 0.8187 (tm-30) REVERT: C 265 GLU cc_start: 0.8395 (OUTLIER) cc_final: 0.8153 (tt0) REVERT: C 266 ARG cc_start: 0.8854 (ttm170) cc_final: 0.8599 (ttp80) REVERT: C 267 GLU cc_start: 0.8503 (mt-10) cc_final: 0.8106 (tm-30) REVERT: C 272 HIS cc_start: 0.8541 (m-70) cc_final: 0.8093 (m-70) REVERT: C 274 LYS cc_start: 0.8848 (OUTLIER) cc_final: 0.8603 (tptp) REVERT: C 286 HIS cc_start: 0.7830 (t70) cc_final: 0.7225 (t70) REVERT: C 289 LYS cc_start: 0.9114 (ptpt) cc_final: 0.8819 (pttm) REVERT: C 295 ASP cc_start: 0.8093 (t0) cc_final: 0.7836 (t0) REVERT: C 301 LYS cc_start: 0.8723 (pttm) cc_final: 0.8317 (pttm) REVERT: C 302 LEU cc_start: 0.9218 (mt) cc_final: 0.9014 (mt) REVERT: C 303 PHE cc_start: 0.8894 (m-80) cc_final: 0.8361 (m-80) REVERT: C 311 LYS cc_start: 0.8798 (ttpp) cc_final: 0.8569 (mppt) REVERT: C 313 MET cc_start: 0.8658 (ptm) cc_final: 0.8216 (tmm) REVERT: C 316 CYS cc_start: 0.9271 (p) cc_final: 0.9042 (p) REVERT: C 317 MET cc_start: 0.8908 (ppp) cc_final: 0.8569 (ppp) REVERT: C 321 LEU cc_start: 0.8775 (tp) cc_final: 0.8419 (tp) REVERT: C 322 ARG cc_start: 0.8430 (mtm180) cc_final: 0.7928 (ptp-170) REVERT: C 339 VAL cc_start: 0.8460 (p) cc_final: 0.7790 (m) REVERT: C 347 ASP cc_start: 0.8661 (m-30) cc_final: 0.8365 (m-30) REVERT: C 348 LEU cc_start: 0.8774 (pp) cc_final: 0.8134 (pp) REVERT: C 351 ARG cc_start: 0.8870 (ptm-80) cc_final: 0.8550 (ptt-90) REVERT: C 353 ASP cc_start: 0.9005 (OUTLIER) cc_final: 0.8628 (t0) REVERT: C 355 PHE cc_start: 0.8959 (m-10) cc_final: 0.7978 (m-10) REVERT: C 361 ASN cc_start: 0.8483 (m-40) cc_final: 0.8147 (m-40) REVERT: C 363 ASP cc_start: 0.8039 (t70) cc_final: 0.7445 (t70) REVERT: C 365 LEU cc_start: 0.9284 (tp) cc_final: 0.9034 (tp) REVERT: C 366 PHE cc_start: 0.8787 (m-80) cc_final: 0.8555 (m-80) REVERT: C 367 LYS cc_start: 0.8899 (ttpp) cc_final: 0.8575 (pttm) REVERT: C 370 ILE cc_start: 0.9359 (pt) cc_final: 0.8789 (pt) REVERT: C 374 PHE cc_start: 0.7967 (m-10) cc_final: 0.7721 (m-80) REVERT: C 411 ILE cc_start: 0.8513 (OUTLIER) cc_final: 0.8209 (tp) REVERT: C 412 LEU cc_start: 0.8589 (mt) cc_final: 0.7833 (pp) REVERT: C 413 ASP cc_start: 0.7881 (m-30) cc_final: 0.6498 (m-30) REVERT: C 416 MET cc_start: 0.7198 (ppp) cc_final: 0.6803 (ppp) REVERT: C 450 SER cc_start: 0.7474 (t) cc_final: 0.7190 (p) REVERT: C 457 LYS cc_start: 0.9225 (mmmt) cc_final: 0.8909 (mmtm) REVERT: C 464 CYS cc_start: 0.6277 (OUTLIER) cc_final: 0.5889 (m) REVERT: C 465 GLN cc_start: 0.5923 (OUTLIER) cc_final: 0.5531 (pm20) REVERT: C 466 PHE cc_start: 0.6295 (OUTLIER) cc_final: 0.6019 (m-10) REVERT: C 470 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8358 (tp) REVERT: C 505 VAL cc_start: 0.3327 (OUTLIER) cc_final: 0.2973 (t) REVERT: C 510 THR cc_start: 0.2643 (OUTLIER) cc_final: 0.1723 (p) REVERT: C 532 PHE cc_start: 0.8164 (t80) cc_final: 0.7667 (t80) REVERT: C 536 ARG cc_start: 0.8527 (ttt180) cc_final: 0.8165 (ttp-110) REVERT: C 626 GLU cc_start: 0.7175 (OUTLIER) cc_final: 0.6743 (tm-30) REVERT: C 690 GLU cc_start: 0.7803 (pp20) cc_final: 0.7463 (pp20) REVERT: C 702 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7417 (mm-30) REVERT: C 734 PHE cc_start: 0.6823 (p90) cc_final: 0.6519 (p90) REVERT: B 19 GLU cc_start: 0.8451 (OUTLIER) cc_final: 0.8043 (pp20) REVERT: B 20 GLN cc_start: 0.8704 (tp40) cc_final: 0.8251 (tm-30) REVERT: B 21 LEU cc_start: 0.8964 (tp) cc_final: 0.8566 (mm) REVERT: B 22 LYS cc_start: 0.8273 (tppt) cc_final: 0.7748 (tppt) REVERT: B 25 TYR cc_start: 0.8202 (t80) cc_final: 0.7424 (t80) REVERT: B 32 ASP cc_start: 0.8091 (p0) cc_final: 0.6877 (p0) REVERT: B 35 LEU cc_start: 0.7321 (mt) cc_final: 0.6833 (mp) REVERT: B 42 PHE cc_start: 0.7603 (m-80) cc_final: 0.7215 (m-80) REVERT: B 43 PRO cc_start: 0.8152 (Cg_exo) cc_final: 0.7729 (Cg_endo) REVERT: B 45 HIS cc_start: 0.6389 (m90) cc_final: 0.5955 (m170) REVERT: B 46 LYS cc_start: 0.7640 (mttt) cc_final: 0.6723 (mttt) REVERT: B 47 MET cc_start: 0.7749 (ttt) cc_final: 0.7337 (tmm) REVERT: B 52 CYS cc_start: 0.8237 (t) cc_final: 0.7761 (p) REVERT: B 55 TYR cc_start: 0.8436 (t80) cc_final: 0.8040 (t80) REVERT: B 78 ASP cc_start: 0.7795 (t0) cc_final: 0.7462 (t70) REVERT: B 81 THR cc_start: 0.8829 (p) cc_final: 0.8606 (p) REVERT: B 83 GLN cc_start: 0.8332 (tp40) cc_final: 0.7812 (tp40) REVERT: B 102 GLU cc_start: 0.8291 (pm20) cc_final: 0.7944 (pm20) REVERT: B 104 LEU cc_start: 0.8585 (tp) cc_final: 0.8351 (pp) REVERT: B 110 PHE cc_start: 0.8333 (t80) cc_final: 0.7975 (t80) REVERT: B 111 LEU cc_start: 0.8356 (mt) cc_final: 0.8139 (mp) REVERT: B 115 ASP cc_start: 0.8229 (m-30) cc_final: 0.7843 (m-30) REVERT: B 116 VAL cc_start: 0.7900 (t) cc_final: 0.7517 (m) REVERT: B 117 LEU cc_start: 0.8262 (mt) cc_final: 0.7945 (mm) REVERT: B 120 CYS cc_start: 0.8403 (m) cc_final: 0.8136 (m) REVERT: B 132 ASN cc_start: 0.7749 (p0) cc_final: 0.7166 (p0) REVERT: B 136 LEU cc_start: 0.8360 (mt) cc_final: 0.8087 (mp) REVERT: B 141 ASP cc_start: 0.8427 (t0) cc_final: 0.8132 (t0) REVERT: B 146 GLU cc_start: 0.7866 (pm20) cc_final: 0.7162 (pm20) REVERT: B 149 LYS cc_start: 0.8546 (tttt) cc_final: 0.8002 (tttt) REVERT: B 150 GLN cc_start: 0.8671 (mm-40) cc_final: 0.8456 (mm110) REVERT: B 153 LYS cc_start: 0.8778 (tttt) cc_final: 0.8337 (tptt) REVERT: B 155 MET cc_start: 0.8373 (tpp) cc_final: 0.6917 (tpp) REVERT: B 157 GLU cc_start: 0.8460 (mm-30) cc_final: 0.6672 (mm-30) REVERT: B 158 HIS cc_start: 0.7614 (t70) cc_final: 0.7165 (t-90) REVERT: B 159 LYS cc_start: 0.8850 (mttt) cc_final: 0.8090 (mttt) REVERT: B 163 VAL cc_start: 0.8406 (m) cc_final: 0.8192 (m) REVERT: B 169 PHE cc_start: 0.8669 (t80) cc_final: 0.7853 (t80) REVERT: B 174 HIS cc_start: 0.8659 (t-90) cc_final: 0.7919 (t-90) REVERT: B 184 ASP cc_start: 0.7332 (p0) cc_final: 0.6883 (m-30) REVERT: B 185 ASN cc_start: 0.7242 (m-40) cc_final: 0.6499 (m-40) REVERT: B 187 ASN cc_start: 0.7079 (t0) cc_final: 0.6767 (m110) REVERT: B 196 GLU cc_start: 0.8587 (mm-30) cc_final: 0.8273 (pp20) REVERT: B 212 TYR cc_start: 0.8098 (m-10) cc_final: 0.7809 (m-10) REVERT: B 251 LYS cc_start: 0.9059 (mmtp) cc_final: 0.8795 (mmmt) REVERT: B 257 PHE cc_start: 0.7217 (m-80) cc_final: 0.6577 (m-10) REVERT: B 296 TYR cc_start: 0.6571 (m-80) cc_final: 0.4505 (m-80) REVERT: B 354 ASP cc_start: 0.5846 (t0) cc_final: 0.3160 (t0) REVERT: B 372 LYS cc_start: 0.8548 (mttt) cc_final: 0.8192 (mmtm) REVERT: B 375 LEU cc_start: 0.7921 (mt) cc_final: 0.7646 (mt) REVERT: B 415 LEU cc_start: 0.7915 (mt) cc_final: 0.7197 (mm) REVERT: B 452 MET cc_start: 0.4541 (mmm) cc_final: 0.4312 (mmm) REVERT: B 573 TRP cc_start: 0.6059 (p90) cc_final: 0.5713 (p90) REVERT: B 587 TYR cc_start: 0.5219 (m-80) cc_final: 0.4754 (m-80) REVERT: B 593 GLU cc_start: 0.3487 (OUTLIER) cc_final: 0.2579 (tp30) REVERT: B 600 THR cc_start: 0.6905 (OUTLIER) cc_final: 0.6354 (p) REVERT: H 453 ASN cc_start: 0.4736 (OUTLIER) cc_final: 0.4359 (t160) REVERT: H 484 ILE cc_start: 0.9037 (tp) cc_final: 0.8746 (pt) REVERT: H 485 GLU cc_start: 0.8453 (pp20) cc_final: 0.8198 (tm-30) REVERT: H 487 PHE cc_start: 0.8748 (m-10) cc_final: 0.8323 (m-10) REVERT: H 494 PHE cc_start: 0.8695 (m-10) cc_final: 0.8332 (m-10) REVERT: H 524 ILE cc_start: 0.2412 (OUTLIER) cc_final: 0.1932 (tp) REVERT: H 526 HIS cc_start: 0.6732 (OUTLIER) cc_final: 0.5737 (p90) REVERT: H 532 LYS cc_start: 0.9129 (mmmt) cc_final: 0.8595 (ttmm) REVERT: H 534 ARG cc_start: 0.8300 (ttt90) cc_final: 0.7949 (ttt90) REVERT: H 544 ARG cc_start: 0.8314 (mtp-110) cc_final: 0.8082 (mtm110) REVERT: H 545 LEU cc_start: 0.8756 (mm) cc_final: 0.8480 (mm) REVERT: H 546 GLU cc_start: 0.8786 (mm-30) cc_final: 0.8398 (mp0) REVERT: H 547 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7624 (pp20) REVERT: H 593 LYS cc_start: -0.3402 (OUTLIER) cc_final: -0.4032 (mttt) REVERT: F 27 GLU cc_start: 0.7686 (pp20) cc_final: 0.7365 (pp20) REVERT: F 31 ASN cc_start: 0.8340 (m-40) cc_final: 0.7781 (m110) REVERT: F 38 LYS cc_start: 0.7908 (mtmt) cc_final: 0.7341 (mtmt) REVERT: F 42 GLN cc_start: 0.8769 (mt0) cc_final: 0.8541 (mt0) REVERT: F 45 GLN cc_start: 0.8373 (mt0) cc_final: 0.7549 (tp40) REVERT: F 47 LYS cc_start: 0.7705 (mmmt) cc_final: 0.7467 (tppt) REVERT: F 62 TYR cc_start: 0.8372 (t80) cc_final: 0.8016 (t80) REVERT: F 65 VAL cc_start: 0.8491 (m) cc_final: 0.8263 (p) REVERT: F 67 HIS cc_start: 0.8526 (m-70) cc_final: 0.8036 (m-70) REVERT: F 71 GLU cc_start: 0.8550 (OUTLIER) cc_final: 0.8224 (pm20) REVERT: F 79 GLU cc_start: 0.8172 (tm-30) cc_final: 0.7844 (tm-30) REVERT: F 84 HIS cc_start: 0.8645 (OUTLIER) cc_final: 0.7666 (t70) REVERT: F 102 LEU cc_start: 0.8272 (OUTLIER) cc_final: 0.7934 (mm) REVERT: F 111 ASP cc_start: 0.7908 (m-30) cc_final: 0.7463 (m-30) REVERT: F 112 HIS cc_start: 0.7726 (t70) cc_final: 0.6721 (t70) REVERT: F 116 MET cc_start: 0.8113 (ptm) cc_final: 0.7361 (ptm) REVERT: F 126 MET cc_start: 0.8377 (ttp) cc_final: 0.7315 (tmm) REVERT: F 130 TYR cc_start: 0.7565 (t80) cc_final: 0.6971 (t80) REVERT: F 140 TYR cc_start: 0.8686 (t80) cc_final: 0.7783 (t80) REVERT: F 157 ILE cc_start: 0.8744 (tt) cc_final: 0.8516 (tp) REVERT: F 162 ARG cc_start: 0.8770 (ptm160) cc_final: 0.8295 (ptt-90) REVERT: F 163 GLN cc_start: 0.8629 (mm110) cc_final: 0.8023 (pp30) REVERT: F 165 LEU cc_start: 0.8824 (mt) cc_final: 0.7921 (pp) REVERT: F 166 LEU cc_start: 0.8628 (mt) cc_final: 0.8396 (pp) REVERT: F 168 MET cc_start: 0.8416 (ptp) cc_final: 0.8099 (ppp) REVERT: F 169 ILE cc_start: 0.8926 (pt) cc_final: 0.8484 (tp) REVERT: F 171 ARG cc_start: 0.8460 (ptm160) cc_final: 0.8021 (mtp-110) REVERT: F 180 ARG cc_start: 0.7937 (ptp-110) cc_final: 0.7436 (mmm-85) REVERT: F 201 TYR cc_start: 0.8600 (t80) cc_final: 0.7604 (t80) REVERT: F 202 GLU cc_start: 0.7770 (mm-30) cc_final: 0.6784 (mm-30) REVERT: F 204 ASP cc_start: 0.7334 (OUTLIER) cc_final: 0.6855 (p0) REVERT: F 216 PHE cc_start: 0.7995 (t80) cc_final: 0.7201 (t80) REVERT: F 224 PHE cc_start: 0.8666 (m-10) cc_final: 0.8396 (m-10) REVERT: F 242 ASN cc_start: 0.8314 (m110) cc_final: 0.8025 (m-40) REVERT: F 243 GLU cc_start: 0.8599 (pt0) cc_final: 0.7633 (pt0) REVERT: F 245 ILE cc_start: 0.8230 (mm) cc_final: 0.8023 (mt) REVERT: F 246 GLU cc_start: 0.7735 (pp20) cc_final: 0.6944 (pp20) REVERT: F 249 MET cc_start: 0.8746 (OUTLIER) cc_final: 0.7361 (ptm) REVERT: F 250 HIS cc_start: 0.8530 (m-70) cc_final: 0.7189 (m-70) REVERT: F 254 LYS cc_start: 0.7763 (OUTLIER) cc_final: 0.7161 (mttm) REVERT: F 258 GLU cc_start: 0.8311 (mm-30) cc_final: 0.7997 (mp0) REVERT: F 266 ARG cc_start: 0.8006 (OUTLIER) cc_final: 0.7765 (tmm160) REVERT: F 274 LYS cc_start: 0.8325 (OUTLIER) cc_final: 0.7598 (tppt) REVERT: F 280 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.6754 (tp30) REVERT: F 286 HIS cc_start: 0.7786 (t70) cc_final: 0.6950 (t70) REVERT: F 295 ASP cc_start: 0.8233 (t0) cc_final: 0.7738 (t0) REVERT: F 298 CYS cc_start: 0.8034 (t) cc_final: 0.7638 (t) REVERT: F 317 MET cc_start: 0.8169 (ppp) cc_final: 0.7723 (ppp) REVERT: F 322 ARG cc_start: 0.8611 (mtm180) cc_final: 0.8384 (mmt90) REVERT: F 345 LEU cc_start: 0.9173 (tp) cc_final: 0.8840 (tp) REVERT: F 347 ASP cc_start: 0.8369 (m-30) cc_final: 0.8014 (m-30) REVERT: F 349 LYS cc_start: 0.9029 (pptt) cc_final: 0.8203 (ptmm) REVERT: F 354 ARG cc_start: 0.8507 (ptp-170) cc_final: 0.8224 (ptt-90) REVERT: F 365 LEU cc_start: 0.9324 (tp) cc_final: 0.9098 (tp) REVERT: F 366 PHE cc_start: 0.8797 (m-80) cc_final: 0.7869 (m-80) REVERT: F 374 PHE cc_start: 0.8016 (m-10) cc_final: 0.7506 (m-10) REVERT: F 376 TYR cc_start: 0.7885 (t80) cc_final: 0.6970 (t80) REVERT: F 377 PHE cc_start: 0.8641 (p90) cc_final: 0.8401 (p90) REVERT: F 386 GLU cc_start: 0.8363 (mp0) cc_final: 0.8064 (tt0) REVERT: F 387 TYR cc_start: 0.8123 (m-10) cc_final: 0.7919 (m-10) REVERT: F 407 GLU cc_start: 0.6975 (OUTLIER) cc_final: 0.6413 (pm20) REVERT: F 413 ASP cc_start: 0.8801 (m-30) cc_final: 0.7524 (m-30) REVERT: F 428 PHE cc_start: 0.8039 (t80) cc_final: 0.7497 (t80) REVERT: F 450 SER cc_start: 0.8601 (t) cc_final: 0.7947 (p) REVERT: F 455 ILE cc_start: 0.8890 (pt) cc_final: 0.7975 (mm) REVERT: F 471 GLU cc_start: 0.7858 (mm-30) cc_final: 0.7423 (mm-30) REVERT: F 474 PHE cc_start: 0.7049 (m-80) cc_final: 0.6741 (m-80) REVERT: F 481 ASN cc_start: 0.7568 (OUTLIER) cc_final: 0.7167 (t0) REVERT: F 539 TYR cc_start: 0.7616 (t80) cc_final: 0.6668 (t80) REVERT: F 690 GLU cc_start: 0.7965 (pp20) cc_final: 0.7708 (tm-30) REVERT: F 691 THR cc_start: 0.8755 (t) cc_final: 0.8125 (p) REVERT: F 699 ARG cc_start: 0.8556 (ttm110) cc_final: 0.7940 (mmm-85) REVERT: F 701 HIS cc_start: 0.7880 (OUTLIER) cc_final: 0.6709 (p90) REVERT: F 702 GLU cc_start: 0.8578 (mt-10) cc_final: 0.7631 (mm-30) REVERT: F 734 PHE cc_start: 0.8227 (p90) cc_final: 0.7388 (p90) outliers start: 446 outliers final: 168 residues processed: 1333 average time/residue: 0.4373 time to fit residues: 873.5903 Evaluate side-chains 1079 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 858 time to evaluate : 2.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 292 optimal weight: 1.9990 chunk 262 optimal weight: 9.9990 chunk 145 optimal weight: 1.9990 chunk 89 optimal weight: 6.9990 chunk 176 optimal weight: 1.9990 chunk 140 optimal weight: 1.9990 chunk 271 optimal weight: 1.9990 chunk 104 optimal weight: 0.5980 chunk 164 optimal weight: 4.9990 chunk 201 optimal weight: 0.9990 chunk 314 optimal weight: 0.7980 overall best weight: 1.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 28 ASN E 41 ASN E 57 GLN A 28 GLN A 112 GLN A 158 HIS ** A 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 230 GLN A 278 ASN A 291 GLN A 565 GLN G 344 ASN G 441 ASN ** G 453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 564 ASN G 572 GLN G 591 GLN ** G 699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 705 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 163 GLN C 218 GLN C 222 GLN C 228 ASN C 242 ASN C 324 GLN ** C 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 593 GLN C 606 ASN C 618 GLN ** C 657 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 718 GLN B 28 GLN B 158 HIS ** B 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 230 GLN B 278 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 365 HIS ** H 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 478 GLN ** H 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 526 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 572 GLN H 632 ASN ** H 697 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 84 HIS ** F 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 163 GLN F 222 GLN F 228 ASN F 242 ASN F 324 GLN F 343 GLN F 361 ASN ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 434 GLN ** F 490 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 618 GLN F 657 HIS F 718 GLN ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5462 moved from start: 0.3553 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 29211 Z= 0.307 Angle : 0.752 9.889 39405 Z= 0.408 Chirality : 0.046 0.239 4306 Planarity : 0.005 0.085 5063 Dihedral : 4.581 45.487 3863 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 19.77 Ramachandran Plot: Outliers : 0.58 % Allowed : 8.23 % Favored : 91.19 % Rotamer: Outliers : 0.25 % Allowed : 3.47 % Favored : 96.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.89 (0.14), residues: 3475 helix: -0.11 (0.12), residues: 1621 sheet: -0.66 (0.27), residues: 355 loop : -2.74 (0.15), residues: 1499 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP D 72 HIS 0.013 0.002 HIS H 526 PHE 0.024 0.002 PHE F 217 TYR 0.037 0.002 TYR G 463 ARG 0.024 0.001 ARG H 472 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 961 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 953 time to evaluate : 3.223 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: 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: 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: E 50 MET cc_start: 0.4894 (ptt) cc_final: 0.4543 (ptt) REVERT: A 20 GLN cc_start: 0.8171 (tp40) cc_final: 0.7592 (tp-100) REVERT: A 32 ASP cc_start: 0.7093 (p0) cc_final: 0.6418 (p0) REVERT: A 33 ILE cc_start: 0.8176 (tp) cc_final: 0.7929 (tp) REVERT: A 37 VAL cc_start: 0.6989 (m) cc_final: 0.6627 (p) REVERT: A 41 GLU cc_start: 0.7078 (tm-30) cc_final: 0.6682 (tm-30) REVERT: A 42 PHE cc_start: 0.7451 (m-80) cc_final: 0.6919 (m-80) REVERT: A 46 LYS cc_start: 0.7013 (mttt) cc_final: 0.6755 (mtmm) REVERT: A 83 GLN cc_start: 0.8705 (tp40) cc_final: 0.8417 (tp40) REVERT: A 105 TYR cc_start: 0.8105 (t80) cc_final: 0.7222 (t80) REVERT: A 106 GLU cc_start: 0.8571 (tt0) cc_final: 0.8359 (tt0) REVERT: A 112 GLN cc_start: 0.7416 (mp10) cc_final: 0.7148 (mp10) REVERT: A 117 LEU cc_start: 0.8704 (mt) cc_final: 0.7964 (mm) REVERT: A 120 CYS cc_start: 0.9025 (m) cc_final: 0.8434 (p) REVERT: A 121 ARG cc_start: 0.8537 (ttm170) cc_final: 0.8111 (mtm110) REVERT: A 122 GLU cc_start: 0.8496 (pp20) cc_final: 0.8171 (pp20) REVERT: A 124 LEU cc_start: 0.9099 (mt) cc_final: 0.8474 (pp) REVERT: A 133 CYS cc_start: 0.8307 (p) cc_final: 0.7532 (t) REVERT: A 134 VAL cc_start: 0.8574 (t) cc_final: 0.8200 (p) REVERT: A 139 PHE cc_start: 0.8185 (t80) cc_final: 0.7512 (t80) REVERT: A 141 ASP cc_start: 0.8670 (t0) cc_final: 0.8353 (t0) REVERT: A 146 GLU cc_start: 0.8012 (pm20) cc_final: 0.7506 (pm20) REVERT: A 154 ARG cc_start: 0.8129 (ttp-110) cc_final: 0.7709 (mtp85) REVERT: A 155 MET cc_start: 0.7944 (tpp) cc_final: 0.7599 (tpp) REVERT: A 157 GLU cc_start: 0.7802 (mm-30) cc_final: 0.7344 (mm-30) REVERT: A 169 PHE cc_start: 0.8668 (t80) cc_final: 0.8164 (t80) REVERT: A 181 LEU cc_start: 0.8970 (mt) cc_final: 0.8714 (mt) REVERT: A 184 ASP cc_start: 0.7921 (p0) cc_final: 0.7230 (t0) REVERT: A 190 LYS cc_start: 0.8297 (mttt) cc_final: 0.8018 (mttt) REVERT: A 191 GLU cc_start: 0.7497 (pp20) cc_final: 0.7275 (pp20) REVERT: A 195 ARG cc_start: 0.8845 (mmp-170) cc_final: 0.8266 (mmp-170) REVERT: A 201 TRP cc_start: 0.7977 (t60) cc_final: 0.7533 (t60) REVERT: A 212 TYR cc_start: 0.8245 (m-10) cc_final: 0.7688 (m-10) REVERT: A 219 GLN cc_start: 0.8697 (mm-40) cc_final: 0.8070 (tp-100) REVERT: A 306 HIS cc_start: 0.5462 (p-80) cc_final: 0.3389 (p90) REVERT: A 354 ASP cc_start: 0.6739 (t0) cc_final: 0.5129 (t0) REVERT: A 361 PHE cc_start: 0.6875 (m-80) cc_final: 0.6348 (m-80) REVERT: A 366 MET cc_start: 0.8279 (ptp) cc_final: 0.7464 (ptt) REVERT: A 403 ASP cc_start: 0.5354 (t0) cc_final: 0.4988 (t0) REVERT: A 439 MET cc_start: 0.2293 (ptt) cc_final: 0.0292 (ptt) REVERT: A 567 ILE cc_start: 0.6981 (mp) cc_final: 0.5965 (mp) REVERT: A 573 TRP cc_start: 0.5701 (p90) cc_final: 0.4190 (p90) REVERT: G 473 THR cc_start: 0.7492 (p) cc_final: 0.7233 (p) REVERT: G 487 PHE cc_start: 0.8890 (m-10) cc_final: 0.8222 (m-80) REVERT: G 494 PHE cc_start: 0.8781 (m-10) cc_final: 0.8479 (m-10) REVERT: G 530 LYS cc_start: 0.8711 (ttpp) cc_final: 0.8490 (tptp) REVERT: G 532 LYS cc_start: 0.8713 (mmmt) cc_final: 0.8348 (mmmt) REVERT: G 534 ARG cc_start: 0.8445 (ttt90) cc_final: 0.8240 (tpt170) REVERT: G 538 ILE cc_start: 0.9100 (pt) cc_final: 0.8883 (pt) REVERT: G 542 ARG cc_start: 0.8890 (mtm110) cc_final: 0.8660 (mtm-85) REVERT: C 35 ASP cc_start: 0.8319 (p0) cc_final: 0.8010 (p0) REVERT: C 38 LYS cc_start: 0.9029 (mtmt) cc_final: 0.8496 (pttm) REVERT: C 39 ASN cc_start: 0.8949 (m-40) cc_final: 0.8155 (t0) REVERT: C 48 ASN cc_start: 0.7426 (m110) cc_final: 0.7198 (m-40) REVERT: C 49 ASN cc_start: 0.7601 (p0) cc_final: 0.7369 (p0) REVERT: C 52 LEU cc_start: 0.8643 (mp) cc_final: 0.8418 (tp) REVERT: C 53 SER cc_start: 0.7467 (p) cc_final: 0.7100 (p) REVERT: C 54 PHE cc_start: 0.7831 (m-10) cc_final: 0.7392 (m-10) REVERT: C 56 GLU cc_start: 0.8595 (mt-10) cc_final: 0.8251 (pt0) REVERT: C 58 TYR cc_start: 0.8491 (t80) cc_final: 0.8073 (t80) REVERT: C 59 ARG cc_start: 0.8463 (ttp80) cc_final: 0.8102 (ttp-170) REVERT: C 64 MET cc_start: 0.8508 (mtp) cc_final: 0.7934 (mtp) REVERT: C 69 HIS cc_start: 0.7975 (m-70) cc_final: 0.7471 (m-70) REVERT: C 78 ARG cc_start: 0.9077 (ttm110) cc_final: 0.8684 (ttm110) REVERT: C 83 GLU cc_start: 0.8471 (tm-30) cc_final: 0.8026 (tp30) REVERT: C 85 LEU cc_start: 0.8838 (mt) cc_final: 0.8546 (mt) REVERT: C 88 LYS cc_start: 0.9150 (mptt) cc_final: 0.8650 (mmmt) REVERT: C 111 ASP cc_start: 0.8939 (m-30) cc_final: 0.8706 (m-30) REVERT: C 112 HIS cc_start: 0.8063 (t70) cc_final: 0.6829 (t70) REVERT: C 113 GLN cc_start: 0.8651 (tt0) cc_final: 0.8448 (tt0) REVERT: C 116 MET cc_start: 0.7854 (ptm) cc_final: 0.6740 (ptm) REVERT: C 124 MET cc_start: 0.7191 (ppp) cc_final: 0.5899 (ppp) REVERT: C 128 ARG cc_start: 0.8583 (mmt90) cc_final: 0.7662 (mmt90) REVERT: C 130 TYR cc_start: 0.7776 (t80) cc_final: 0.7349 (t80) REVERT: C 140 TYR cc_start: 0.8878 (t80) cc_final: 0.8545 (t80) REVERT: C 145 ILE cc_start: 0.8445 (mt) cc_final: 0.8237 (tt) REVERT: C 158 ARG cc_start: 0.8900 (ttm-80) cc_final: 0.7853 (mmm-85) REVERT: C 159 ASP cc_start: 0.8419 (p0) cc_final: 0.8215 (p0) REVERT: C 162 ARG cc_start: 0.9002 (ptm160) cc_final: 0.8192 (ptp90) REVERT: C 163 GLN cc_start: 0.9037 (mm-40) cc_final: 0.8723 (mm110) REVERT: C 167 ASP cc_start: 0.8308 (t70) cc_final: 0.8090 (t70) REVERT: C 168 MET cc_start: 0.8958 (ptp) cc_final: 0.8123 (ptp) REVERT: C 172 GLU cc_start: 0.8149 (mm-30) cc_final: 0.7694 (mm-30) REVERT: C 184 ARG cc_start: 0.8448 (ptt-90) cc_final: 0.8147 (ptm-80) REVERT: C 188 GLN cc_start: 0.8545 (pt0) cc_final: 0.8041 (pt0) REVERT: C 189 MET cc_start: 0.8890 (ptp) cc_final: 0.7653 (tmm) REVERT: C 191 MET cc_start: 0.8368 (ppp) cc_final: 0.7854 (ppp) REVERT: C 193 LEU cc_start: 0.9015 (mt) cc_final: 0.8383 (mt) REVERT: C 195 LEU cc_start: 0.9033 (mt) cc_final: 0.8733 (tp) REVERT: C 198 ARG cc_start: 0.7341 (ptm160) cc_final: 0.5853 (ptm160) REVERT: C 201 TYR cc_start: 0.8767 (t80) cc_final: 0.7250 (t80) REVERT: C 202 GLU cc_start: 0.8178 (mm-30) cc_final: 0.7878 (mm-30) REVERT: C 205 PHE cc_start: 0.8345 (t80) cc_final: 0.8106 (t80) REVERT: C 209 PHE cc_start: 0.8888 (t80) cc_final: 0.8619 (t80) REVERT: C 215 GLU cc_start: 0.8437 (pp20) cc_final: 0.8118 (mm-30) REVERT: C 216 PHE cc_start: 0.8778 (t80) cc_final: 0.8413 (t80) REVERT: C 217 PHE cc_start: 0.8899 (m-10) cc_final: 0.7629 (m-10) REVERT: C 219 MET cc_start: 0.8469 (mmp) cc_final: 0.8268 (mmt) REVERT: C 220 GLU cc_start: 0.9007 (pt0) cc_final: 0.8231 (pp20) REVERT: C 224 PHE cc_start: 0.8316 (m-10) cc_final: 0.7984 (m-10) REVERT: C 235 LYS cc_start: 0.9029 (ptpp) cc_final: 0.8752 (pttm) REVERT: C 241 ILE cc_start: 0.9207 (mm) cc_final: 0.8959 (mt) REVERT: C 243 GLU cc_start: 0.8565 (mt-10) cc_final: 0.7559 (mm-30) REVERT: C 253 ASP cc_start: 0.8689 (t70) cc_final: 0.8368 (t70) REVERT: C 255 SER cc_start: 0.8057 (m) cc_final: 0.6987 (p) REVERT: C 262 LYS cc_start: 0.8797 (tmmt) cc_final: 0.8408 (ttpp) REVERT: C 272 HIS cc_start: 0.8735 (m-70) cc_final: 0.8182 (m-70) REVERT: C 276 ILE cc_start: 0.8538 (pt) cc_final: 0.8117 (tp) REVERT: C 286 HIS cc_start: 0.8225 (t70) cc_final: 0.7671 (t70) REVERT: C 289 LYS cc_start: 0.9248 (ptpt) cc_final: 0.8948 (pttm) REVERT: C 295 ASP cc_start: 0.8393 (t0) cc_final: 0.8069 (t0) REVERT: C 298 CYS cc_start: 0.9146 (t) cc_final: 0.8742 (t) REVERT: C 299 MET cc_start: 0.8965 (mmp) cc_final: 0.8521 (mmm) REVERT: C 301 LYS cc_start: 0.8796 (pttm) cc_final: 0.8430 (pptt) REVERT: C 303 PHE cc_start: 0.9150 (m-80) cc_final: 0.8269 (m-80) REVERT: C 313 MET cc_start: 0.8607 (ptm) cc_final: 0.8242 (tmm) REVERT: C 316 CYS cc_start: 0.9263 (p) cc_final: 0.9021 (p) REVERT: C 317 MET cc_start: 0.8885 (ppp) cc_final: 0.8633 (ppp) REVERT: C 321 LEU cc_start: 0.8757 (tp) cc_final: 0.8301 (tp) REVERT: C 322 ARG cc_start: 0.8470 (mtm180) cc_final: 0.8193 (mtm180) REVERT: C 326 LYS cc_start: 0.8812 (pttt) cc_final: 0.8594 (pttm) REVERT: C 339 VAL cc_start: 0.8399 (p) cc_final: 0.8122 (m) REVERT: C 343 GLN cc_start: 0.8516 (mt0) cc_final: 0.8068 (mt0) REVERT: C 347 ASP cc_start: 0.8838 (m-30) cc_final: 0.8532 (m-30) REVERT: C 348 LEU cc_start: 0.8980 (pp) cc_final: 0.8741 (pp) REVERT: C 349 LYS cc_start: 0.9509 (pptt) cc_final: 0.9217 (pptt) REVERT: C 355 PHE cc_start: 0.9127 (m-10) cc_final: 0.8847 (m-10) REVERT: C 356 LEU cc_start: 0.9299 (tt) cc_final: 0.8938 (tp) REVERT: C 361 ASN cc_start: 0.8617 (m-40) cc_final: 0.8404 (m-40) REVERT: C 367 LYS cc_start: 0.8917 (ttpp) cc_final: 0.8353 (tptp) REVERT: C 370 ILE cc_start: 0.9385 (pt) cc_final: 0.9004 (pt) REVERT: C 373 ASP cc_start: 0.8298 (t70) cc_final: 0.7920 (t0) REVERT: C 374 PHE cc_start: 0.8607 (m-10) cc_final: 0.8247 (m-80) REVERT: C 384 SER cc_start: 0.7676 (m) cc_final: 0.7276 (p) REVERT: C 411 ILE cc_start: 0.8588 (tt) cc_final: 0.8312 (pt) REVERT: C 412 LEU cc_start: 0.8497 (mt) cc_final: 0.8021 (pp) REVERT: C 413 ASP cc_start: 0.8070 (m-30) cc_final: 0.6817 (m-30) REVERT: C 414 LYS cc_start: 0.8382 (ptpp) cc_final: 0.8164 (ptpp) REVERT: C 416 MET cc_start: 0.7236 (ppp) cc_final: 0.6725 (ppp) REVERT: C 450 SER cc_start: 0.7468 (t) cc_final: 0.6842 (p) REVERT: C 529 ARG cc_start: 0.8726 (tpp-160) cc_final: 0.8519 (tpp-160) REVERT: C 532 PHE cc_start: 0.8247 (t80) cc_final: 0.7725 (t80) REVERT: C 536 ARG cc_start: 0.8601 (ttt180) cc_final: 0.8230 (ttp-110) REVERT: C 599 MET cc_start: 0.6350 (mtm) cc_final: 0.6074 (mtt) REVERT: C 690 GLU cc_start: 0.7699 (pp20) cc_final: 0.7431 (pp20) REVERT: C 694 LYS cc_start: 0.9139 (ptpt) cc_final: 0.8809 (ptpp) REVERT: B 13 TYR cc_start: 0.8650 (t80) cc_final: 0.8342 (t80) REVERT: B 19 GLU cc_start: 0.8708 (pp20) cc_final: 0.8357 (pp20) REVERT: B 20 GLN cc_start: 0.8691 (tp40) cc_final: 0.7688 (tp-100) REVERT: B 21 LEU cc_start: 0.9064 (tp) cc_final: 0.8863 (mt) REVERT: B 24 PHE cc_start: 0.8561 (m-10) cc_final: 0.8014 (m-10) REVERT: B 25 TYR cc_start: 0.8283 (t80) cc_final: 0.8078 (t80) REVERT: B 27 GLN cc_start: 0.7844 (tp40) cc_final: 0.7343 (tp40) REVERT: B 28 GLN cc_start: 0.8545 (tm130) cc_final: 0.8286 (tm-30) REVERT: B 30 PHE cc_start: 0.8222 (m-80) cc_final: 0.7938 (m-80) REVERT: B 45 HIS cc_start: 0.6497 (m90) cc_final: 0.6023 (m170) REVERT: B 49 LEU cc_start: 0.7856 (mt) cc_final: 0.7308 (mt) REVERT: B 52 CYS cc_start: 0.8217 (t) cc_final: 0.7807 (p) REVERT: B 56 PHE cc_start: 0.8455 (m-80) cc_final: 0.8116 (m-10) REVERT: B 75 ARG cc_start: 0.8747 (mmt90) cc_final: 0.8267 (mmt90) REVERT: B 78 ASP cc_start: 0.8009 (t0) cc_final: 0.7657 (t70) REVERT: B 81 THR cc_start: 0.8655 (p) cc_final: 0.8450 (p) REVERT: B 93 ASN cc_start: 0.7190 (p0) cc_final: 0.6955 (p0) REVERT: B 111 LEU cc_start: 0.8383 (mt) cc_final: 0.8138 (mp) REVERT: B 114 GLU cc_start: 0.7475 (mp0) cc_final: 0.7176 (mp0) REVERT: B 116 VAL cc_start: 0.8073 (t) cc_final: 0.7758 (m) REVERT: B 117 LEU cc_start: 0.8627 (mt) cc_final: 0.8184 (mm) REVERT: B 118 GLN cc_start: 0.8561 (pp30) cc_final: 0.8289 (pp30) REVERT: B 121 ARG cc_start: 0.7733 (ttm170) cc_final: 0.7345 (ttp-110) REVERT: B 122 GLU cc_start: 0.8275 (pp20) cc_final: 0.8034 (pp20) REVERT: B 125 ILE cc_start: 0.8257 (mt) cc_final: 0.7952 (mt) REVERT: B 129 ASN cc_start: 0.8716 (p0) cc_final: 0.8503 (p0) REVERT: B 132 ASN cc_start: 0.7720 (p0) cc_final: 0.7214 (p0) REVERT: B 136 LEU cc_start: 0.8464 (mt) cc_final: 0.8219 (mp) REVERT: B 141 ASP cc_start: 0.8411 (t0) cc_final: 0.8193 (t0) REVERT: B 146 GLU cc_start: 0.7722 (pm20) cc_final: 0.7225 (pm20) REVERT: B 148 LEU cc_start: 0.8632 (mp) cc_final: 0.8415 (mp) REVERT: B 149 LYS cc_start: 0.8551 (tttt) cc_final: 0.7997 (tttt) REVERT: B 150 GLN cc_start: 0.8679 (mm-40) cc_final: 0.8449 (mm110) REVERT: B 153 LYS cc_start: 0.8938 (tttt) cc_final: 0.8511 (tptt) REVERT: B 155 MET cc_start: 0.8335 (tpp) cc_final: 0.7993 (tpp) REVERT: B 157 GLU cc_start: 0.8400 (mm-30) cc_final: 0.7028 (mm-30) REVERT: B 169 PHE cc_start: 0.8818 (t80) cc_final: 0.8336 (t80) REVERT: B 170 MET cc_start: 0.8461 (mpp) cc_final: 0.8168 (mpp) REVERT: B 171 GLN cc_start: 0.8830 (pt0) cc_final: 0.8421 (pp30) REVERT: B 174 HIS cc_start: 0.8828 (t-90) cc_final: 0.7977 (t-90) REVERT: B 184 ASP cc_start: 0.7786 (p0) cc_final: 0.7396 (m-30) REVERT: B 185 ASN cc_start: 0.7242 (m-40) cc_final: 0.6507 (m-40) REVERT: B 187 ASN cc_start: 0.7065 (t0) cc_final: 0.6734 (m110) REVERT: B 194 VAL cc_start: 0.9091 (t) cc_final: 0.8854 (p) REVERT: B 196 GLU cc_start: 0.8685 (mm-30) cc_final: 0.8116 (mm-30) REVERT: B 201 TRP cc_start: 0.7656 (t60) cc_final: 0.7391 (t60) REVERT: B 212 TYR cc_start: 0.8305 (m-10) cc_final: 0.7980 (m-10) REVERT: B 251 LYS cc_start: 0.8983 (mmtp) cc_final: 0.8694 (mmmt) REVERT: B 291 GLN cc_start: 0.8282 (mp10) cc_final: 0.8046 (mp10) REVERT: B 353 PHE cc_start: 0.8477 (t80) cc_final: 0.7663 (t80) REVERT: B 354 ASP cc_start: 0.6817 (t0) cc_final: 0.6281 (t0) REVERT: B 375 LEU cc_start: 0.8396 (mt) cc_final: 0.8126 (mt) REVERT: B 408 GLU cc_start: 0.5948 (pm20) cc_final: 0.5653 (pm20) REVERT: B 415 LEU cc_start: 0.7856 (mt) cc_final: 0.7506 (mm) REVERT: B 590 CYS cc_start: 0.7396 (t) cc_final: 0.6546 (p) REVERT: H 334 TYR cc_start: 0.3350 (m-80) cc_final: 0.2779 (m-80) REVERT: H 398 PHE cc_start: 0.5839 (m-80) cc_final: 0.5508 (m-10) REVERT: H 481 ARG cc_start: 0.7587 (tmm160) cc_final: 0.6522 (tmm160) REVERT: H 484 ILE cc_start: 0.9078 (tp) cc_final: 0.8760 (pt) REVERT: H 485 GLU cc_start: 0.8645 (pp20) cc_final: 0.8345 (tm-30) REVERT: H 487 PHE cc_start: 0.8822 (m-10) cc_final: 0.8281 (m-10) REVERT: H 537 GLU cc_start: 0.8407 (pt0) cc_final: 0.7641 (tm-30) REVERT: H 542 ARG cc_start: 0.8598 (ttp80) cc_final: 0.7667 (tmm160) REVERT: H 545 LEU cc_start: 0.8717 (mm) cc_final: 0.8296 (mm) REVERT: H 546 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8274 (mm-30) REVERT: H 551 LYS cc_start: 0.8480 (pptt) cc_final: 0.8186 (pttm) REVERT: F 27 GLU cc_start: 0.7907 (pp20) cc_final: 0.7581 (pp20) REVERT: F 31 ASN cc_start: 0.8273 (m-40) cc_final: 0.7593 (m110) REVERT: F 38 LYS cc_start: 0.8050 (mtmt) cc_final: 0.7573 (mmmt) REVERT: F 42 GLN cc_start: 0.8876 (mt0) cc_final: 0.8652 (mt0) REVERT: F 44 ILE cc_start: 0.9012 (tt) cc_final: 0.8559 (pt) REVERT: F 46 ARG cc_start: 0.8336 (mtt180) cc_final: 0.7901 (mtt180) REVERT: F 47 LYS cc_start: 0.7919 (mmmt) cc_final: 0.7559 (tppt) REVERT: F 54 PHE cc_start: 0.7870 (m-10) cc_final: 0.7367 (m-10) REVERT: F 66 LEU cc_start: 0.8727 (tp) cc_final: 0.8429 (mm) REVERT: F 68 LYS cc_start: 0.8756 (mmtm) cc_final: 0.8536 (mmtt) REVERT: F 69 HIS cc_start: 0.8571 (m90) cc_final: 0.8195 (m90) REVERT: F 72 LYS cc_start: 0.9126 (tmmt) cc_final: 0.8374 (mtmt) REVERT: F 79 GLU cc_start: 0.8231 (tm-30) cc_final: 0.7839 (tm-30) REVERT: F 107 GLN cc_start: 0.7948 (tp40) cc_final: 0.6734 (tp40) REVERT: F 111 ASP cc_start: 0.8117 (m-30) cc_final: 0.6910 (m-30) REVERT: F 112 HIS cc_start: 0.7883 (t70) cc_final: 0.6487 (t70) REVERT: F 116 MET cc_start: 0.8111 (ptm) cc_final: 0.7395 (ptm) REVERT: F 118 MET cc_start: 0.8459 (tpp) cc_final: 0.8177 (mmm) REVERT: F 121 ASP cc_start: 0.8443 (m-30) cc_final: 0.8015 (m-30) REVERT: F 163 GLN cc_start: 0.8809 (mm-40) cc_final: 0.7998 (pp30) REVERT: F 166 LEU cc_start: 0.8741 (mt) cc_final: 0.8133 (pp) REVERT: F 168 MET cc_start: 0.8427 (ptp) cc_final: 0.8021 (ptp) REVERT: F 169 ILE cc_start: 0.9042 (pt) cc_final: 0.8751 (tp) REVERT: F 171 ARG cc_start: 0.8536 (ptm160) cc_final: 0.7949 (ptm-80) REVERT: F 180 ARG cc_start: 0.8122 (ptp-110) cc_final: 0.7421 (mmm-85) REVERT: F 188 GLN cc_start: 0.7907 (pt0) cc_final: 0.7695 (pt0) REVERT: F 199 SER cc_start: 0.8612 (m) cc_final: 0.8191 (p) REVERT: F 201 TYR cc_start: 0.8564 (t80) cc_final: 0.7598 (t80) REVERT: F 202 GLU cc_start: 0.7927 (mm-30) cc_final: 0.6997 (mm-30) REVERT: F 216 PHE cc_start: 0.7810 (t80) cc_final: 0.7606 (t80) REVERT: F 224 PHE cc_start: 0.8711 (m-10) cc_final: 0.8391 (m-10) REVERT: F 245 ILE cc_start: 0.8333 (mm) cc_final: 0.7840 (mt) REVERT: F 246 GLU cc_start: 0.7905 (pp20) cc_final: 0.7690 (tm-30) REVERT: F 249 MET cc_start: 0.8822 (mtm) cc_final: 0.8285 (mmp) REVERT: F 250 HIS cc_start: 0.8847 (m-70) cc_final: 0.7992 (m170) REVERT: F 253 ASP cc_start: 0.8100 (t0) cc_final: 0.7809 (t0) REVERT: F 261 VAL cc_start: 0.8828 (p) cc_final: 0.8504 (m) REVERT: F 273 MET cc_start: 0.8230 (tmm) cc_final: 0.7894 (ptm) REVERT: F 286 HIS cc_start: 0.7974 (t70) cc_final: 0.7445 (t70) REVERT: F 298 CYS cc_start: 0.8555 (t) cc_final: 0.8337 (t) REVERT: F 299 MET cc_start: 0.8907 (mmp) cc_final: 0.8321 (mmm) REVERT: F 303 PHE cc_start: 0.8736 (m-10) cc_final: 0.8206 (m-10) REVERT: F 313 MET cc_start: 0.9044 (ptt) cc_final: 0.8532 (ptt) REVERT: F 317 MET cc_start: 0.8427 (ppp) cc_final: 0.7802 (ppp) REVERT: F 342 ILE cc_start: 0.9249 (tt) cc_final: 0.8780 (pt) REVERT: F 345 LEU cc_start: 0.9201 (tp) cc_final: 0.8868 (mt) REVERT: F 347 ASP cc_start: 0.8541 (m-30) cc_final: 0.8234 (m-30) REVERT: F 351 ARG cc_start: 0.8581 (ptm-80) cc_final: 0.7971 (ptm-80) REVERT: F 354 ARG cc_start: 0.8666 (ptp-170) cc_final: 0.8233 (ptt-90) REVERT: F 360 PHE cc_start: 0.8962 (m-80) cc_final: 0.8577 (m-10) REVERT: F 361 ASN cc_start: 0.8504 (m110) cc_final: 0.7747 (p0) REVERT: F 366 PHE cc_start: 0.8949 (m-80) cc_final: 0.7891 (m-80) REVERT: F 374 PHE cc_start: 0.8510 (m-10) cc_final: 0.8212 (m-10) REVERT: F 409 GLU cc_start: 0.7933 (tm-30) cc_final: 0.7478 (tm-30) REVERT: F 413 ASP cc_start: 0.8432 (m-30) cc_final: 0.7706 (m-30) REVERT: F 425 LYS cc_start: 0.8229 (tptt) cc_final: 0.8002 (tptt) REVERT: F 428 PHE cc_start: 0.8340 (t80) cc_final: 0.8065 (t80) REVERT: F 438 ARG cc_start: 0.8299 (tpt90) cc_final: 0.7731 (tpt90) REVERT: F 450 SER cc_start: 0.8639 (t) cc_final: 0.8008 (p) REVERT: F 453 ASN cc_start: 0.8831 (m-40) cc_final: 0.8630 (m110) REVERT: F 454 MET cc_start: 0.8530 (ptt) cc_final: 0.8297 (tmm) REVERT: F 459 LYS cc_start: 0.7731 (mtmm) cc_final: 0.7407 (mttt) REVERT: F 471 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7196 (mm-30) REVERT: F 473 MET cc_start: 0.7426 (mmm) cc_final: 0.7137 (mmt) REVERT: F 484 MET cc_start: 0.7274 (ttt) cc_final: 0.6826 (mmm) REVERT: F 539 TYR cc_start: 0.7891 (t80) cc_final: 0.6937 (t80) REVERT: F 624 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7423 (tm-30) REVERT: F 685 ASP cc_start: 0.8130 (t0) cc_final: 0.7901 (t0) REVERT: F 690 GLU cc_start: 0.8234 (pp20) cc_final: 0.7886 (tm-30) REVERT: F 699 ARG cc_start: 0.8429 (ttm110) cc_final: 0.7564 (mmm-85) REVERT: F 700 LYS cc_start: 0.8686 (mttt) cc_final: 0.8481 (mtpp) REVERT: F 702 GLU cc_start: 0.8782 (mt-10) cc_final: 0.8407 (mt-10) REVERT: F 734 PHE cc_start: 0.8459 (p90) cc_final: 0.7995 (p90) outliers start: 8 outliers final: 2 residues processed: 956 average time/residue: 0.4437 time to fit residues: 635.2041 Evaluate side-chains 843 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 841 time to evaluate : 3.452 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 174 optimal weight: 1.9990 chunk 97 optimal weight: 0.5980 chunk 261 optimal weight: 6.9990 chunk 213 optimal weight: 4.9990 chunk 86 optimal weight: 6.9990 chunk 314 optimal weight: 1.9990 chunk 340 optimal weight: 5.9990 chunk 280 optimal weight: 3.9990 chunk 312 optimal weight: 2.9990 chunk 107 optimal weight: 0.8980 chunk 252 optimal weight: 9.9990 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 GLN A 166 GLN ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 247 GLN A 306 HIS A 348 ASN A 358 ASN A 395 ASN G 344 ASN G 407 HIS G 453 ASN ** G 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 673 ASN ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 706 HIS ** C 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 242 ASN ** C 286 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 543 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 657 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 664 GLN B 28 GLN B 73 HIS B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 697 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 222 GLN ** F 272 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 286 HIS ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 490 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 560 ASN ** F 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 657 HIS ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5618 moved from start: 0.4733 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 29211 Z= 0.348 Angle : 0.758 12.170 39405 Z= 0.415 Chirality : 0.046 0.260 4306 Planarity : 0.005 0.069 5063 Dihedral : 4.912 54.059 3863 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 22.68 Ramachandran Plot: Outliers : 0.35 % Allowed : 9.09 % Favored : 90.56 % Rotamer: Outliers : 0.19 % Allowed : 4.99 % Favored : 94.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.79 (0.14), residues: 3475 helix: -0.01 (0.12), residues: 1644 sheet: -0.67 (0.28), residues: 328 loop : -2.72 (0.15), residues: 1503 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP B 573 HIS 0.015 0.002 HIS F 543 PHE 0.025 0.002 PHE F 419 TYR 0.027 0.002 TYR B 587 ARG 0.015 0.001 ARG A 570 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 959 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 953 time to evaluate : 3.121 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: 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: 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: symmetry clash REVERT: E 50 MET cc_start: 0.4710 (ptt) cc_final: 0.4408 (ptt) REVERT: A 19 GLU cc_start: 0.8058 (pp20) cc_final: 0.7818 (pp20) REVERT: A 20 GLN cc_start: 0.8547 (tp40) cc_final: 0.7885 (tp-100) REVERT: A 21 LEU cc_start: 0.8879 (mm) cc_final: 0.8656 (mp) REVERT: A 22 LYS cc_start: 0.8438 (tppt) cc_final: 0.8058 (tppt) REVERT: A 30 PHE cc_start: 0.8358 (m-80) cc_final: 0.7901 (m-80) REVERT: A 37 VAL cc_start: 0.7211 (m) cc_final: 0.6921 (p) REVERT: A 46 LYS cc_start: 0.7312 (mttt) cc_final: 0.7098 (mtpp) REVERT: A 47 MET cc_start: 0.7499 (ttm) cc_final: 0.7148 (ttt) REVERT: A 57 ARG cc_start: 0.8400 (ttm170) cc_final: 0.7975 (ttm170) REVERT: A 82 LEU cc_start: 0.8655 (tp) cc_final: 0.8427 (tp) REVERT: A 83 GLN cc_start: 0.8730 (tp40) cc_final: 0.8515 (tp-100) REVERT: A 96 MET cc_start: 0.7425 (pmm) cc_final: 0.7123 (pmm) REVERT: A 103 GLN cc_start: 0.7847 (mp10) cc_final: 0.7561 (pm20) REVERT: A 105 TYR cc_start: 0.8136 (t80) cc_final: 0.7333 (t80) REVERT: A 112 GLN cc_start: 0.7403 (mp-120) cc_final: 0.7131 (mp-120) REVERT: A 114 GLU cc_start: 0.7822 (mm-30) cc_final: 0.7596 (mm-30) REVERT: A 117 LEU cc_start: 0.8731 (mt) cc_final: 0.8101 (mm) REVERT: A 120 CYS cc_start: 0.8982 (m) cc_final: 0.8391 (p) REVERT: A 121 ARG cc_start: 0.8567 (ttm170) cc_final: 0.7967 (mtm110) REVERT: A 122 GLU cc_start: 0.8384 (pp20) cc_final: 0.8140 (pp20) REVERT: A 124 LEU cc_start: 0.9143 (mt) cc_final: 0.8509 (pp) REVERT: A 131 GLU cc_start: 0.8638 (pp20) cc_final: 0.8384 (pp20) REVERT: A 133 CYS cc_start: 0.8325 (p) cc_final: 0.7769 (t) REVERT: A 134 VAL cc_start: 0.8431 (t) cc_final: 0.8060 (p) REVERT: A 136 LEU cc_start: 0.8469 (mt) cc_final: 0.8262 (mt) REVERT: A 139 PHE cc_start: 0.8258 (t80) cc_final: 0.7484 (t80) REVERT: A 143 PHE cc_start: 0.8448 (m-80) cc_final: 0.8130 (m-80) REVERT: A 148 LEU cc_start: 0.8454 (tp) cc_final: 0.8229 (tp) REVERT: A 153 LYS cc_start: 0.9014 (tttm) cc_final: 0.8431 (tttm) REVERT: A 154 ARG cc_start: 0.8371 (ttp-110) cc_final: 0.7844 (mtp-110) REVERT: A 160 PHE cc_start: 0.8263 (t80) cc_final: 0.7940 (t80) REVERT: A 169 PHE cc_start: 0.8804 (t80) cc_final: 0.8348 (t80) REVERT: A 189 GLU cc_start: 0.7593 (mp0) cc_final: 0.7246 (pm20) REVERT: A 190 LYS cc_start: 0.8442 (mttt) cc_final: 0.7875 (mttt) REVERT: A 191 GLU cc_start: 0.7614 (pp20) cc_final: 0.7283 (pp20) REVERT: A 195 ARG cc_start: 0.8851 (mmp-170) cc_final: 0.8198 (mmp-170) REVERT: A 201 TRP cc_start: 0.8103 (t60) cc_final: 0.7830 (t60) REVERT: A 205 ASN cc_start: 0.8208 (t0) cc_final: 0.7862 (t0) REVERT: A 219 GLN cc_start: 0.8856 (mm-40) cc_final: 0.8443 (tp-100) REVERT: A 253 MET cc_start: 0.5488 (ttt) cc_final: 0.4943 (tpp) REVERT: A 260 ARG cc_start: 0.6753 (mmt180) cc_final: 0.6459 (mpt180) REVERT: A 263 MET cc_start: 0.7826 (mpp) cc_final: 0.7547 (mpp) REVERT: A 354 ASP cc_start: 0.7080 (t0) cc_final: 0.6162 (t0) REVERT: A 361 PHE cc_start: 0.6993 (m-80) cc_final: 0.6535 (m-80) REVERT: A 366 MET cc_start: 0.8607 (ptp) cc_final: 0.7767 (ptt) REVERT: A 378 CYS cc_start: 0.7420 (t) cc_final: 0.7155 (t) REVERT: A 408 GLU cc_start: 0.6353 (pm20) cc_final: 0.5751 (pm20) REVERT: A 443 PHE cc_start: 0.7361 (t80) cc_final: 0.7140 (t80) REVERT: A 573 TRP cc_start: 0.5792 (p90) cc_final: 0.4168 (p90) REVERT: A 586 LEU cc_start: 0.7660 (mt) cc_final: 0.7406 (mt) REVERT: A 587 TYR cc_start: 0.6172 (m-10) cc_final: 0.5967 (m-80) REVERT: G 466 LEU cc_start: 0.6135 (tt) cc_final: 0.5812 (tp) REVERT: G 491 ILE cc_start: 0.9262 (mt) cc_final: 0.9061 (mt) REVERT: G 546 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7338 (mt-10) REVERT: C 26 ASP cc_start: 0.8622 (t0) cc_final: 0.8376 (t0) REVERT: C 34 TRP cc_start: 0.8234 (t-100) cc_final: 0.7941 (t-100) REVERT: C 39 ASN cc_start: 0.8970 (m-40) cc_final: 0.8177 (t0) REVERT: C 45 GLN cc_start: 0.8928 (mt0) cc_final: 0.8529 (mm-40) REVERT: C 48 ASN cc_start: 0.7514 (m110) cc_final: 0.7200 (m-40) REVERT: C 52 LEU cc_start: 0.8801 (mp) cc_final: 0.8522 (tp) REVERT: C 54 PHE cc_start: 0.8038 (m-10) cc_final: 0.7406 (m-10) REVERT: C 56 GLU cc_start: 0.8553 (mt-10) cc_final: 0.8236 (pt0) REVERT: C 58 TYR cc_start: 0.8471 (t80) cc_final: 0.7815 (t80) REVERT: C 59 ARG cc_start: 0.8417 (ttp80) cc_final: 0.8112 (ttp-110) REVERT: C 60 ASN cc_start: 0.8535 (m110) cc_final: 0.8185 (m110) REVERT: C 62 TYR cc_start: 0.8576 (t80) cc_final: 0.8153 (t80) REVERT: C 64 MET cc_start: 0.8570 (mtp) cc_final: 0.7967 (mtp) REVERT: C 66 LEU cc_start: 0.9069 (tt) cc_final: 0.8622 (pp) REVERT: C 68 LYS cc_start: 0.8926 (mmmt) cc_final: 0.8605 (mmpt) REVERT: C 69 HIS cc_start: 0.7975 (m-70) cc_final: 0.7614 (m-70) REVERT: C 77 LEU cc_start: 0.9189 (tp) cc_final: 0.8946 (tp) REVERT: C 78 ARG cc_start: 0.9018 (ttm110) cc_final: 0.8725 (ttm110) REVERT: C 83 GLU cc_start: 0.8540 (tm-30) cc_final: 0.8000 (tp30) REVERT: C 88 LYS cc_start: 0.9172 (mptt) cc_final: 0.8764 (mmmt) REVERT: C 111 ASP cc_start: 0.8932 (m-30) cc_final: 0.8651 (m-30) REVERT: C 116 MET cc_start: 0.7943 (ptm) cc_final: 0.7403 (ptm) REVERT: C 124 MET cc_start: 0.7519 (ppp) cc_final: 0.6479 (ppp) REVERT: C 125 TYR cc_start: 0.7809 (t80) cc_final: 0.7441 (t80) REVERT: C 128 ARG cc_start: 0.8530 (mmt90) cc_final: 0.7427 (mmt90) REVERT: C 133 GLN cc_start: 0.9183 (mt0) cc_final: 0.8753 (tp40) REVERT: C 140 TYR cc_start: 0.8792 (t80) cc_final: 0.8520 (t80) REVERT: C 151 VAL cc_start: 0.8869 (t) cc_final: 0.8653 (t) REVERT: C 154 TYR cc_start: 0.8307 (t80) cc_final: 0.7727 (t80) REVERT: C 158 ARG cc_start: 0.8553 (ttm-80) cc_final: 0.8135 (tpp80) REVERT: C 159 ASP cc_start: 0.8640 (p0) cc_final: 0.8114 (p0) REVERT: C 160 HIS cc_start: 0.8447 (t70) cc_final: 0.8190 (t-170) REVERT: C 162 ARG cc_start: 0.9079 (ptm160) cc_final: 0.8252 (ttp80) REVERT: C 165 LEU cc_start: 0.9330 (mt) cc_final: 0.9085 (pp) REVERT: C 167 ASP cc_start: 0.8540 (t70) cc_final: 0.8265 (t70) REVERT: C 168 MET cc_start: 0.8957 (ptp) cc_final: 0.8230 (ptp) REVERT: C 172 GLU cc_start: 0.8283 (mm-30) cc_final: 0.7712 (mm-30) REVERT: C 185 ASN cc_start: 0.8421 (t0) cc_final: 0.7356 (t0) REVERT: C 188 GLN cc_start: 0.8589 (pt0) cc_final: 0.8002 (pp30) REVERT: C 189 MET cc_start: 0.8956 (ptp) cc_final: 0.7866 (ptp) REVERT: C 191 MET cc_start: 0.8519 (ppp) cc_final: 0.8102 (ppp) REVERT: C 195 LEU cc_start: 0.8974 (mt) cc_final: 0.8642 (tp) REVERT: C 198 ARG cc_start: 0.7651 (ptm160) cc_final: 0.6148 (ptm160) REVERT: C 201 TYR cc_start: 0.8831 (t80) cc_final: 0.7598 (t80) REVERT: C 202 GLU cc_start: 0.8690 (mm-30) cc_final: 0.8052 (mm-30) REVERT: C 205 PHE cc_start: 0.8594 (t80) cc_final: 0.8089 (t80) REVERT: C 206 GLU cc_start: 0.8292 (mm-30) cc_final: 0.7261 (mm-30) REVERT: C 217 PHE cc_start: 0.8582 (m-10) cc_final: 0.7761 (m-10) REVERT: C 220 GLU cc_start: 0.8977 (pt0) cc_final: 0.8395 (pp20) REVERT: C 224 PHE cc_start: 0.8350 (m-10) cc_final: 0.8050 (m-10) REVERT: C 235 LYS cc_start: 0.9095 (ptpp) cc_final: 0.8866 (pttm) REVERT: C 238 GLU cc_start: 0.8510 (tp30) cc_final: 0.8259 (tp30) REVERT: C 241 ILE cc_start: 0.9126 (mm) cc_final: 0.8786 (mt) REVERT: C 243 GLU cc_start: 0.8677 (mt-10) cc_final: 0.7813 (mm-30) REVERT: C 250 HIS cc_start: 0.9064 (m90) cc_final: 0.8595 (m90) REVERT: C 253 ASP cc_start: 0.8667 (t70) cc_final: 0.8464 (t70) REVERT: C 255 SER cc_start: 0.8686 (m) cc_final: 0.7748 (t) REVERT: C 257 GLU cc_start: 0.8190 (tm-30) cc_final: 0.7636 (tm-30) REVERT: C 262 LYS cc_start: 0.8965 (tmmt) cc_final: 0.8724 (ttpp) REVERT: C 264 VAL cc_start: 0.9143 (t) cc_final: 0.8875 (t) REVERT: C 272 HIS cc_start: 0.9010 (m-70) cc_final: 0.8554 (m-70) REVERT: C 276 ILE cc_start: 0.8615 (pt) cc_final: 0.8311 (tp) REVERT: C 286 HIS cc_start: 0.8497 (t70) cc_final: 0.7932 (t70) REVERT: C 289 LYS cc_start: 0.9393 (ptpt) cc_final: 0.9158 (pttm) REVERT: C 290 ASN cc_start: 0.8446 (m110) cc_final: 0.7676 (m-40) REVERT: C 295 ASP cc_start: 0.8465 (t0) cc_final: 0.8108 (t0) REVERT: C 299 MET cc_start: 0.9069 (mmp) cc_final: 0.8811 (mmm) REVERT: C 301 LYS cc_start: 0.8792 (pttm) cc_final: 0.8456 (pptt) REVERT: C 303 PHE cc_start: 0.9149 (m-80) cc_final: 0.8355 (m-80) REVERT: C 313 MET cc_start: 0.8617 (ptm) cc_final: 0.8173 (tmm) REVERT: C 316 CYS cc_start: 0.9243 (p) cc_final: 0.8854 (p) REVERT: C 317 MET cc_start: 0.8865 (ppp) cc_final: 0.8567 (ppp) REVERT: C 321 LEU cc_start: 0.8719 (tp) cc_final: 0.8335 (tp) REVERT: C 322 ARG cc_start: 0.8417 (mtm180) cc_final: 0.8134 (mtm180) REVERT: C 339 VAL cc_start: 0.8354 (p) cc_final: 0.8003 (m) REVERT: C 340 ASP cc_start: 0.8341 (m-30) cc_final: 0.7905 (m-30) REVERT: C 349 LYS cc_start: 0.9513 (pptt) cc_final: 0.9118 (pptt) REVERT: C 351 ARG cc_start: 0.8715 (ptt-90) cc_final: 0.8281 (ptt-90) REVERT: C 356 LEU cc_start: 0.9326 (tt) cc_final: 0.8907 (tp) REVERT: C 361 ASN cc_start: 0.8768 (m-40) cc_final: 0.8529 (m-40) REVERT: C 365 LEU cc_start: 0.9376 (tp) cc_final: 0.9063 (tp) REVERT: C 370 ILE cc_start: 0.9288 (pt) cc_final: 0.8882 (pt) REVERT: C 373 ASP cc_start: 0.8399 (t70) cc_final: 0.7913 (t0) REVERT: C 374 PHE cc_start: 0.8724 (m-10) cc_final: 0.8287 (m-80) REVERT: C 411 ILE cc_start: 0.8598 (tt) cc_final: 0.8242 (pt) REVERT: C 413 ASP cc_start: 0.8016 (m-30) cc_final: 0.7022 (m-30) REVERT: C 414 LYS cc_start: 0.8585 (ptpp) cc_final: 0.8209 (pttm) REVERT: C 416 MET cc_start: 0.7413 (ppp) cc_final: 0.7123 (ppp) REVERT: C 421 PHE cc_start: 0.8207 (m-80) cc_final: 0.7251 (m-80) REVERT: C 434 GLN cc_start: 0.8166 (mt0) cc_final: 0.7867 (mt0) REVERT: C 450 SER cc_start: 0.7356 (t) cc_final: 0.7011 (p) REVERT: C 484 MET cc_start: 0.6164 (ttt) cc_final: 0.5859 (ttt) REVERT: C 529 ARG cc_start: 0.8781 (tpp-160) cc_final: 0.8471 (tpp-160) REVERT: C 532 PHE cc_start: 0.8265 (t80) cc_final: 0.7765 (t80) REVERT: C 536 ARG cc_start: 0.8639 (ttt180) cc_final: 0.8081 (ttp80) REVERT: C 625 ARG cc_start: 0.8033 (tmt-80) cc_final: 0.7551 (tpt90) REVERT: B 20 GLN cc_start: 0.8833 (tp40) cc_final: 0.8354 (tm-30) REVERT: B 21 LEU cc_start: 0.9024 (tp) cc_final: 0.8603 (mt) REVERT: B 22 LYS cc_start: 0.8807 (tppt) cc_final: 0.7982 (tppt) REVERT: B 26 GLU cc_start: 0.8551 (mt-10) cc_final: 0.8171 (mt-10) REVERT: B 28 GLN cc_start: 0.8577 (tm130) cc_final: 0.8237 (tm-30) REVERT: B 30 PHE cc_start: 0.8459 (m-80) cc_final: 0.7896 (m-80) REVERT: B 37 VAL cc_start: 0.8225 (m) cc_final: 0.7500 (m) REVERT: B 49 LEU cc_start: 0.8113 (mt) cc_final: 0.7907 (mt) REVERT: B 52 CYS cc_start: 0.8362 (t) cc_final: 0.7655 (p) REVERT: B 56 PHE cc_start: 0.8467 (m-10) cc_final: 0.8164 (m-10) REVERT: B 61 MET cc_start: 0.8230 (mmp) cc_final: 0.7899 (mmm) REVERT: B 73 HIS cc_start: 0.7371 (m90) cc_final: 0.7077 (m-70) REVERT: B 75 ARG cc_start: 0.8570 (mmt90) cc_final: 0.8011 (mmt90) REVERT: B 78 ASP cc_start: 0.8076 (t0) cc_final: 0.7651 (t70) REVERT: B 90 TYR cc_start: 0.8489 (m-80) cc_final: 0.8054 (m-80) REVERT: B 104 LEU cc_start: 0.8812 (tp) cc_final: 0.8534 (tp) REVERT: B 111 LEU cc_start: 0.8362 (mt) cc_final: 0.7979 (mp) REVERT: B 114 GLU cc_start: 0.7562 (mp0) cc_final: 0.7225 (mp0) REVERT: B 117 LEU cc_start: 0.8751 (mt) cc_final: 0.8360 (mp) REVERT: B 118 GLN cc_start: 0.8506 (pp30) cc_final: 0.8283 (pp30) REVERT: B 123 TYR cc_start: 0.8751 (t80) cc_final: 0.7948 (t80) REVERT: B 126 LYS cc_start: 0.8594 (pttt) cc_final: 0.7586 (pttt) REVERT: B 127 LYS cc_start: 0.8885 (mmtt) cc_final: 0.8594 (mmtt) REVERT: B 135 ARG cc_start: 0.8218 (ttp80) cc_final: 0.8005 (ttp-110) REVERT: B 136 LEU cc_start: 0.8414 (mt) cc_final: 0.8048 (mp) REVERT: B 142 LEU cc_start: 0.8742 (tp) cc_final: 0.8525 (tp) REVERT: B 149 LYS cc_start: 0.8576 (tttt) cc_final: 0.8217 (tttt) REVERT: B 153 LYS cc_start: 0.8989 (tttt) cc_final: 0.8550 (tptt) REVERT: B 155 MET cc_start: 0.8263 (tpp) cc_final: 0.7926 (tpp) REVERT: B 157 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7138 (mm-30) REVERT: B 158 HIS cc_start: 0.7915 (t-90) cc_final: 0.7521 (t-90) REVERT: B 163 VAL cc_start: 0.8882 (m) cc_final: 0.8401 (t) REVERT: B 169 PHE cc_start: 0.8958 (t80) cc_final: 0.8513 (t80) REVERT: B 170 MET cc_start: 0.8569 (mpp) cc_final: 0.8165 (mpp) REVERT: B 171 GLN cc_start: 0.8847 (pt0) cc_final: 0.8602 (pp30) REVERT: B 174 HIS cc_start: 0.8793 (t-90) cc_final: 0.8234 (t-90) REVERT: B 184 ASP cc_start: 0.7829 (p0) cc_final: 0.7501 (m-30) REVERT: B 185 ASN cc_start: 0.7401 (m-40) cc_final: 0.6542 (m-40) REVERT: B 194 VAL cc_start: 0.9059 (t) cc_final: 0.8777 (t) REVERT: B 196 GLU cc_start: 0.8780 (mm-30) cc_final: 0.8167 (mm-30) REVERT: B 199 MET cc_start: 0.8861 (mmp) cc_final: 0.8598 (mmm) REVERT: B 201 TRP cc_start: 0.7597 (t60) cc_final: 0.7101 (t60) REVERT: B 204 TYR cc_start: 0.8408 (t80) cc_final: 0.8133 (t80) REVERT: B 212 TYR cc_start: 0.8253 (m-10) cc_final: 0.7964 (m-10) REVERT: B 253 MET cc_start: 0.5192 (tpp) cc_final: 0.4839 (tpt) REVERT: B 260 ARG cc_start: 0.4199 (mpt180) cc_final: 0.2684 (mmt-90) REVERT: B 268 MET cc_start: 0.5572 (ttt) cc_final: 0.5125 (ttp) REVERT: B 287 CYS cc_start: 0.6135 (p) cc_final: 0.4955 (p) REVERT: B 353 PHE cc_start: 0.8605 (t80) cc_final: 0.7757 (t80) REVERT: B 357 GLN cc_start: 0.7369 (mp10) cc_final: 0.7114 (mp10) REVERT: H 472 ARG cc_start: 0.8408 (mtm110) cc_final: 0.8180 (mtm110) REVERT: H 480 LYS cc_start: 0.8749 (mttp) cc_final: 0.7456 (tptp) REVERT: H 481 ARG cc_start: 0.7810 (tmm160) cc_final: 0.6905 (tmm160) REVERT: H 484 ILE cc_start: 0.9020 (tp) cc_final: 0.8394 (tp) REVERT: H 485 GLU cc_start: 0.8686 (pp20) cc_final: 0.8474 (tm-30) REVERT: H 487 PHE cc_start: 0.8983 (m-10) cc_final: 0.8107 (m-10) REVERT: H 493 ILE cc_start: 0.8424 (tp) cc_final: 0.7942 (tp) REVERT: H 494 PHE cc_start: 0.9027 (m-10) cc_final: 0.8746 (m-10) REVERT: H 496 GLU cc_start: 0.8036 (tm-30) cc_final: 0.7519 (tm-30) REVERT: H 537 GLU cc_start: 0.8510 (pt0) cc_final: 0.7649 (tm-30) REVERT: H 542 ARG cc_start: 0.8643 (ttp80) cc_final: 0.7799 (ttp80) REVERT: H 545 LEU cc_start: 0.8802 (mm) cc_final: 0.8257 (mm) REVERT: H 546 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8166 (mm-30) REVERT: H 551 LYS cc_start: 0.8507 (pptt) cc_final: 0.8271 (pttm) REVERT: F 31 ASN cc_start: 0.8185 (m-40) cc_final: 0.7965 (t0) REVERT: F 38 LYS cc_start: 0.7959 (mtmt) cc_final: 0.7611 (mmmt) REVERT: F 39 ASN cc_start: 0.8156 (m-40) cc_final: 0.7807 (m-40) REVERT: F 42 GLN cc_start: 0.8810 (mt0) cc_final: 0.8533 (mt0) REVERT: F 44 ILE cc_start: 0.8996 (tt) cc_final: 0.8679 (pt) REVERT: F 45 GLN cc_start: 0.8903 (mm110) cc_final: 0.8573 (mt0) REVERT: F 46 ARG cc_start: 0.8462 (mtt180) cc_final: 0.7641 (mtm-85) REVERT: F 47 LYS cc_start: 0.8773 (mmmt) cc_final: 0.8319 (tptp) REVERT: F 54 PHE cc_start: 0.8126 (m-10) cc_final: 0.7555 (m-10) REVERT: F 55 GLU cc_start: 0.8555 (mp0) cc_final: 0.8263 (mp0) REVERT: F 56 GLU cc_start: 0.8083 (pt0) cc_final: 0.7760 (mm-30) REVERT: F 69 HIS cc_start: 0.8621 (m90) cc_final: 0.8057 (m90) REVERT: F 72 LYS cc_start: 0.8901 (tmmt) cc_final: 0.8424 (tmmt) REVERT: F 73 LEU cc_start: 0.8591 (tp) cc_final: 0.8375 (tp) REVERT: F 79 GLU cc_start: 0.8549 (tm-30) cc_final: 0.8260 (tm-30) REVERT: F 80 VAL cc_start: 0.9081 (t) cc_final: 0.8610 (p) REVERT: F 89 VAL cc_start: 0.7488 (m) cc_final: 0.7223 (p) REVERT: F 111 ASP cc_start: 0.8270 (m-30) cc_final: 0.7831 (m-30) REVERT: F 112 HIS cc_start: 0.7796 (t70) cc_final: 0.7577 (t70) REVERT: F 116 MET cc_start: 0.7996 (ptm) cc_final: 0.7767 (ttp) REVERT: F 118 MET cc_start: 0.8522 (tpp) cc_final: 0.8293 (mmm) REVERT: F 121 ASP cc_start: 0.8655 (m-30) cc_final: 0.8283 (m-30) REVERT: F 122 ILE cc_start: 0.9226 (mm) cc_final: 0.9007 (mm) REVERT: F 126 MET cc_start: 0.8054 (ttp) cc_final: 0.7476 (ttp) REVERT: F 128 ARG cc_start: 0.7885 (mmm160) cc_final: 0.7520 (tpp80) REVERT: F 133 GLN cc_start: 0.8930 (tt0) cc_final: 0.8716 (tt0) REVERT: F 139 VAL cc_start: 0.8462 (m) cc_final: 0.8258 (m) REVERT: F 153 ARG cc_start: 0.8197 (mtt-85) cc_final: 0.7958 (mmt90) REVERT: F 154 TYR cc_start: 0.7728 (t80) cc_final: 0.7013 (t80) REVERT: F 163 GLN cc_start: 0.8776 (mm-40) cc_final: 0.7968 (pp30) REVERT: F 166 LEU cc_start: 0.8743 (mt) cc_final: 0.8193 (pp) REVERT: F 168 MET cc_start: 0.8541 (ptp) cc_final: 0.8067 (ptp) REVERT: F 171 ARG cc_start: 0.8655 (ptm160) cc_final: 0.7923 (ptm-80) REVERT: F 180 ARG cc_start: 0.8358 (ptp-110) cc_final: 0.7843 (mtp180) REVERT: F 188 GLN cc_start: 0.7869 (pt0) cc_final: 0.7653 (pt0) REVERT: F 189 MET cc_start: 0.8284 (ppp) cc_final: 0.7932 (tmm) REVERT: F 191 MET cc_start: 0.8915 (tpp) cc_final: 0.8568 (tpp) REVERT: F 199 SER cc_start: 0.8754 (m) cc_final: 0.8332 (p) REVERT: F 201 TYR cc_start: 0.8594 (t80) cc_final: 0.8254 (t80) REVERT: F 202 GLU cc_start: 0.8142 (mm-30) cc_final: 0.7248 (mm-30) REVERT: F 203 GLU cc_start: 0.8100 (pp20) cc_final: 0.7563 (pp20) REVERT: F 209 PHE cc_start: 0.8118 (t80) cc_final: 0.7328 (t80) REVERT: F 212 MET cc_start: 0.8433 (ppp) cc_final: 0.8152 (ppp) REVERT: F 215 GLU cc_start: 0.8248 (pp20) cc_final: 0.7929 (pp20) REVERT: F 216 PHE cc_start: 0.8226 (t80) cc_final: 0.7736 (t80) REVERT: F 219 MET cc_start: 0.8571 (mmt) cc_final: 0.8256 (mmt) REVERT: F 224 PHE cc_start: 0.8736 (m-10) cc_final: 0.8331 (m-10) REVERT: F 234 ILE cc_start: 0.8619 (pt) cc_final: 0.8338 (pt) REVERT: F 242 ASN cc_start: 0.8371 (m-40) cc_final: 0.8109 (m-40) REVERT: F 243 GLU cc_start: 0.8796 (pt0) cc_final: 0.7886 (pt0) REVERT: F 244 GLU cc_start: 0.8511 (mm-30) cc_final: 0.8062 (mm-30) REVERT: F 245 ILE cc_start: 0.8609 (mm) cc_final: 0.8042 (mt) REVERT: F 246 GLU cc_start: 0.7820 (pp20) cc_final: 0.7463 (pp20) REVERT: F 249 MET cc_start: 0.8855 (mtm) cc_final: 0.8371 (mmm) REVERT: F 250 HIS cc_start: 0.8778 (m-70) cc_final: 0.8439 (m-70) REVERT: F 259 PRO cc_start: 0.8917 (Cg_exo) cc_final: 0.8426 (Cg_endo) REVERT: F 262 LYS cc_start: 0.9246 (tmmt) cc_final: 0.8991 (tmtt) REVERT: F 273 MET cc_start: 0.8221 (tmm) cc_final: 0.7892 (ttp) REVERT: F 274 LYS cc_start: 0.8335 (pttt) cc_final: 0.8105 (pttt) REVERT: F 286 HIS cc_start: 0.8155 (t-90) cc_final: 0.7553 (t-170) REVERT: F 288 LEU cc_start: 0.8878 (mt) cc_final: 0.8656 (mt) REVERT: F 295 ASP cc_start: 0.8577 (t0) cc_final: 0.8232 (t0) REVERT: F 299 MET cc_start: 0.8916 (mmp) cc_final: 0.8708 (mmm) REVERT: F 302 LEU cc_start: 0.8942 (mt) cc_final: 0.7716 (mt) REVERT: F 303 PHE cc_start: 0.8699 (m-10) cc_final: 0.8229 (m-10) REVERT: F 304 SER cc_start: 0.8279 (p) cc_final: 0.7941 (p) REVERT: F 305 ARG cc_start: 0.8360 (mtm-85) cc_final: 0.7956 (mtm-85) REVERT: F 310 LEU cc_start: 0.9087 (mp) cc_final: 0.8668 (mm) REVERT: F 313 MET cc_start: 0.9120 (ptt) cc_final: 0.8703 (ptt) REVERT: F 314 CYS cc_start: 0.8718 (p) cc_final: 0.8229 (p) REVERT: F 317 MET cc_start: 0.8747 (ppp) cc_final: 0.8210 (ppp) REVERT: F 320 TYR cc_start: 0.8725 (t80) cc_final: 0.8503 (t80) REVERT: F 322 ARG cc_start: 0.8703 (mtm180) cc_final: 0.8461 (mtt-85) REVERT: F 340 ASP cc_start: 0.8505 (m-30) cc_final: 0.8301 (m-30) REVERT: F 342 ILE cc_start: 0.9409 (tt) cc_final: 0.9190 (tt) REVERT: F 343 GLN cc_start: 0.9177 (mm-40) cc_final: 0.8675 (mm110) REVERT: F 351 ARG cc_start: 0.8665 (ptm-80) cc_final: 0.8353 (ptm160) REVERT: F 354 ARG cc_start: 0.8789 (ptp-170) cc_final: 0.8303 (ptt-90) REVERT: F 364 ARG cc_start: 0.8748 (tmm160) cc_final: 0.8513 (tmm160) REVERT: F 366 PHE cc_start: 0.8915 (m-80) cc_final: 0.7895 (m-80) REVERT: F 367 LYS cc_start: 0.9227 (ptmm) cc_final: 0.8807 (ptpt) REVERT: F 374 PHE cc_start: 0.8539 (m-10) cc_final: 0.8251 (m-80) REVERT: F 376 TYR cc_start: 0.8081 (t80) cc_final: 0.7190 (t80) REVERT: F 409 GLU cc_start: 0.8104 (tm-30) cc_final: 0.7631 (tm-30) REVERT: F 413 ASP cc_start: 0.8365 (m-30) cc_final: 0.7614 (m-30) REVERT: F 430 ARG cc_start: 0.8842 (tpt170) cc_final: 0.8342 (tpt170) REVERT: F 438 ARG cc_start: 0.8494 (tpt90) cc_final: 0.8073 (mmm160) REVERT: F 450 SER cc_start: 0.8744 (t) cc_final: 0.8309 (p) REVERT: F 459 LYS cc_start: 0.8150 (mtmm) cc_final: 0.7928 (mttt) REVERT: F 467 THR cc_start: 0.8076 (p) cc_final: 0.7281 (p) REVERT: F 471 GLU cc_start: 0.8131 (mm-30) cc_final: 0.7398 (mm-30) REVERT: F 473 MET cc_start: 0.7351 (mmm) cc_final: 0.6571 (mmm) REVERT: F 477 MET cc_start: 0.7311 (tmm) cc_final: 0.6947 (mmt) REVERT: F 535 PHE cc_start: 0.8554 (t80) cc_final: 0.8198 (t80) REVERT: F 539 TYR cc_start: 0.8039 (t80) cc_final: 0.6958 (t80) REVERT: F 685 ASP cc_start: 0.8153 (t0) cc_final: 0.7666 (t0) REVERT: F 725 GLU cc_start: 0.7958 (tp30) cc_final: 0.7685 (tp30) REVERT: F 734 PHE cc_start: 0.8561 (p90) cc_final: 0.8282 (p90) outliers start: 6 outliers final: 3 residues processed: 958 average time/residue: 0.4479 time to fit residues: 644.3181 Evaluate side-chains 860 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 857 time to evaluate : 3.045 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 310 optimal weight: 1.9990 chunk 236 optimal weight: 4.9990 chunk 163 optimal weight: 3.9990 chunk 34 optimal weight: 0.8980 chunk 150 optimal weight: 3.9990 chunk 211 optimal weight: 0.5980 chunk 315 optimal weight: 0.0570 chunk 334 optimal weight: 0.5980 chunk 165 optimal weight: 0.6980 chunk 299 optimal weight: 0.9990 chunk 90 optimal weight: 4.9990 overall best weight: 0.5698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 112 GLN A 205 ASN A 306 HIS ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 358 ASN ** G 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 368 GLN C 435 HIS ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 657 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 662 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 664 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 28 GLN B 166 GLN B 278 ASN B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 GLN H 457 GLN H 499 GLN ** H 697 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 705 GLN ** F 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 134 ASN F 228 ASN ** F 272 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5509 moved from start: 0.4993 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 29211 Z= 0.211 Angle : 0.652 10.702 39405 Z= 0.344 Chirality : 0.044 0.233 4306 Planarity : 0.005 0.065 5063 Dihedral : 4.709 58.434 3863 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 19.68 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.52 % Favored : 91.17 % Rotamer: Outliers : 0.09 % Allowed : 2.31 % Favored : 97.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.45 (0.14), residues: 3475 helix: 0.33 (0.13), residues: 1640 sheet: -0.43 (0.29), residues: 334 loop : -2.64 (0.15), residues: 1501 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 573 HIS 0.009 0.001 HIS C 701 PHE 0.028 0.002 PHE C 428 TYR 0.025 0.002 TYR H 463 ARG 0.012 0.001 ARG A 396 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 947 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 944 time to evaluate : 3.188 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 50 MET cc_start: 0.4563 (ptt) cc_final: 0.4288 (ptt) REVERT: A 19 GLU cc_start: 0.8003 (pp20) cc_final: 0.7665 (pp20) REVERT: A 20 GLN cc_start: 0.8597 (tp40) cc_final: 0.8003 (tp-100) REVERT: A 30 PHE cc_start: 0.8264 (m-80) cc_final: 0.7802 (m-80) REVERT: A 32 ASP cc_start: 0.7267 (p0) cc_final: 0.6420 (p0) REVERT: A 33 ILE cc_start: 0.8248 (tp) cc_final: 0.8015 (tp) REVERT: A 37 VAL cc_start: 0.7276 (m) cc_final: 0.6896 (p) REVERT: A 42 PHE cc_start: 0.7816 (m-80) cc_final: 0.7611 (m-80) REVERT: A 46 LYS cc_start: 0.7024 (mttt) cc_final: 0.6755 (mtmm) REVERT: A 83 GLN cc_start: 0.8670 (tp40) cc_final: 0.8421 (tp-100) REVERT: A 96 MET cc_start: 0.7541 (pmm) cc_final: 0.7329 (pmm) REVERT: A 105 TYR cc_start: 0.8097 (t80) cc_final: 0.7276 (t80) REVERT: A 109 CYS cc_start: 0.8278 (p) cc_final: 0.8063 (p) REVERT: A 117 LEU cc_start: 0.8699 (mt) cc_final: 0.8152 (tt) REVERT: A 119 ARG cc_start: 0.8414 (mtt180) cc_final: 0.7680 (tpp80) REVERT: A 120 CYS cc_start: 0.8935 (m) cc_final: 0.8218 (p) REVERT: A 121 ARG cc_start: 0.8475 (ttm170) cc_final: 0.7954 (ttm-80) REVERT: A 122 GLU cc_start: 0.8408 (pp20) cc_final: 0.8183 (pp20) REVERT: A 124 LEU cc_start: 0.9054 (mt) cc_final: 0.8495 (pp) REVERT: A 133 CYS cc_start: 0.8266 (p) cc_final: 0.7730 (t) REVERT: A 134 VAL cc_start: 0.8457 (t) cc_final: 0.8152 (p) REVERT: A 139 PHE cc_start: 0.8205 (t80) cc_final: 0.7374 (t80) REVERT: A 143 PHE cc_start: 0.8455 (m-80) cc_final: 0.8160 (m-80) REVERT: A 149 LYS cc_start: 0.8131 (pptt) cc_final: 0.7894 (pptt) REVERT: A 154 ARG cc_start: 0.8301 (ttp-110) cc_final: 0.7774 (mtp-110) REVERT: A 155 MET cc_start: 0.7929 (tpp) cc_final: 0.7703 (tpp) REVERT: A 157 GLU cc_start: 0.7925 (mm-30) cc_final: 0.7512 (mm-30) REVERT: A 159 LYS cc_start: 0.9150 (mttt) cc_final: 0.8866 (mttt) REVERT: A 169 PHE cc_start: 0.8693 (t80) cc_final: 0.8286 (t80) REVERT: A 172 LEU cc_start: 0.7944 (mt) cc_final: 0.7584 (mt) REVERT: A 181 LEU cc_start: 0.9028 (mt) cc_final: 0.8820 (mt) REVERT: A 190 LYS cc_start: 0.8249 (mttt) cc_final: 0.7828 (mttt) REVERT: A 191 GLU cc_start: 0.7448 (pp20) cc_final: 0.7202 (pp20) REVERT: A 195 ARG cc_start: 0.8830 (mmp-170) cc_final: 0.8215 (mmm160) REVERT: A 203 GLU cc_start: 0.8632 (mt-10) cc_final: 0.8186 (mt-10) REVERT: A 205 ASN cc_start: 0.8161 (t160) cc_final: 0.7777 (t0) REVERT: A 212 TYR cc_start: 0.8017 (m-10) cc_final: 0.7550 (m-10) REVERT: A 219 GLN cc_start: 0.8726 (mm-40) cc_final: 0.8197 (tp-100) REVERT: A 253 MET cc_start: 0.4594 (mtp) cc_final: 0.4367 (tpp) REVERT: A 260 ARG cc_start: 0.6748 (mmt180) cc_final: 0.4403 (mpt180) REVERT: A 269 MET cc_start: 0.7276 (mtm) cc_final: 0.6916 (mtm) REVERT: A 317 ASP cc_start: 0.7556 (m-30) cc_final: 0.6293 (m-30) REVERT: A 350 PHE cc_start: 0.6946 (t80) cc_final: 0.6651 (t80) REVERT: A 354 ASP cc_start: 0.6495 (t0) cc_final: 0.5279 (t0) REVERT: A 361 PHE cc_start: 0.7018 (m-80) cc_final: 0.6696 (m-80) REVERT: A 366 MET cc_start: 0.8672 (ptp) cc_final: 0.7825 (ptt) REVERT: A 378 CYS cc_start: 0.7159 (t) cc_final: 0.6944 (t) REVERT: A 381 TYR cc_start: 0.7185 (m-80) cc_final: 0.6887 (m-80) REVERT: A 408 GLU cc_start: 0.5798 (pm20) cc_final: 0.5461 (pm20) REVERT: A 573 TRP cc_start: 0.5691 (p90) cc_final: 0.3788 (p90) REVERT: G 466 LEU cc_start: 0.6262 (tt) cc_final: 0.5621 (tp) REVERT: G 487 PHE cc_start: 0.8950 (m-10) cc_final: 0.8484 (m-80) REVERT: G 491 ILE cc_start: 0.9233 (mt) cc_final: 0.8991 (mt) REVERT: G 494 PHE cc_start: 0.8749 (m-10) cc_final: 0.8535 (m-10) REVERT: G 495 GLU cc_start: 0.8774 (pm20) cc_final: 0.8457 (pm20) REVERT: G 532 LYS cc_start: 0.8857 (mmmt) cc_final: 0.8432 (mmmt) REVERT: G 546 GLU cc_start: 0.8130 (mm-30) cc_final: 0.7483 (mt-10) REVERT: G 688 TYR cc_start: -0.3215 (OUTLIER) cc_final: -0.4771 (m-10) REVERT: C 26 ASP cc_start: 0.8602 (t0) cc_final: 0.8164 (t0) REVERT: C 38 LYS cc_start: 0.9006 (mtmt) cc_final: 0.8396 (pttm) REVERT: C 39 ASN cc_start: 0.8936 (m-40) cc_final: 0.8188 (t0) REVERT: C 45 GLN cc_start: 0.8855 (mt0) cc_final: 0.8296 (mt0) REVERT: C 48 ASN cc_start: 0.7387 (m110) cc_final: 0.7130 (m-40) REVERT: C 52 LEU cc_start: 0.8789 (mp) cc_final: 0.8476 (tp) REVERT: C 54 PHE cc_start: 0.7923 (m-10) cc_final: 0.7279 (m-10) REVERT: C 56 GLU cc_start: 0.8488 (mt-10) cc_final: 0.8202 (pt0) REVERT: C 58 TYR cc_start: 0.8346 (t80) cc_final: 0.7789 (t80) REVERT: C 59 ARG cc_start: 0.8374 (ttp80) cc_final: 0.8053 (ttp-110) REVERT: C 60 ASN cc_start: 0.8503 (m110) cc_final: 0.8231 (m110) REVERT: C 62 TYR cc_start: 0.8555 (t80) cc_final: 0.8091 (t80) REVERT: C 64 MET cc_start: 0.8468 (mtp) cc_final: 0.7835 (mtp) REVERT: C 66 LEU cc_start: 0.8965 (tt) cc_final: 0.8582 (pp) REVERT: C 68 LYS cc_start: 0.8962 (mmmt) cc_final: 0.8653 (mmtt) REVERT: C 71 GLU cc_start: 0.8261 (tm-30) cc_final: 0.7834 (tm-30) REVERT: C 72 LYS cc_start: 0.8974 (mppt) cc_final: 0.8518 (ptpp) REVERT: C 77 LEU cc_start: 0.9085 (tp) cc_final: 0.8876 (tp) REVERT: C 78 ARG cc_start: 0.9009 (ttm110) cc_final: 0.8738 (ttp80) REVERT: C 83 GLU cc_start: 0.8486 (tm-30) cc_final: 0.8045 (tp30) REVERT: C 88 LYS cc_start: 0.9176 (mptt) cc_final: 0.8713 (mmmt) REVERT: C 111 ASP cc_start: 0.8954 (m-30) cc_final: 0.8738 (m-30) REVERT: C 113 GLN cc_start: 0.8715 (tt0) cc_final: 0.8356 (tt0) REVERT: C 116 MET cc_start: 0.7824 (ptm) cc_final: 0.7352 (ptm) REVERT: C 118 MET cc_start: 0.8838 (tpt) cc_final: 0.8601 (tpp) REVERT: C 124 MET cc_start: 0.7273 (ppp) cc_final: 0.6265 (ppp) REVERT: C 125 TYR cc_start: 0.7560 (t80) cc_final: 0.7267 (t80) REVERT: C 126 MET cc_start: 0.8195 (tmm) cc_final: 0.7985 (tmm) REVERT: C 128 ARG cc_start: 0.8530 (mmt90) cc_final: 0.7259 (mmt90) REVERT: C 129 VAL cc_start: 0.8503 (m) cc_final: 0.8082 (m) REVERT: C 133 GLN cc_start: 0.9137 (tt0) cc_final: 0.8832 (mm110) REVERT: C 140 TYR cc_start: 0.8871 (t80) cc_final: 0.8325 (t80) REVERT: C 144 LEU cc_start: 0.8393 (mt) cc_final: 0.8015 (mt) REVERT: C 148 ARG cc_start: 0.8605 (ptt-90) cc_final: 0.8308 (ptt180) REVERT: C 154 TYR cc_start: 0.8138 (t80) cc_final: 0.7603 (t80) REVERT: C 159 ASP cc_start: 0.8522 (p0) cc_final: 0.8239 (p0) REVERT: C 162 ARG cc_start: 0.9039 (ptm160) cc_final: 0.8228 (ttp80) REVERT: C 163 GLN cc_start: 0.9032 (mm-40) cc_final: 0.8641 (pp30) REVERT: C 165 LEU cc_start: 0.9330 (mt) cc_final: 0.9042 (pp) REVERT: C 167 ASP cc_start: 0.8453 (t70) cc_final: 0.8191 (t70) REVERT: C 168 MET cc_start: 0.8921 (ptp) cc_final: 0.8111 (ptp) REVERT: C 169 ILE cc_start: 0.9337 (tt) cc_final: 0.9136 (tt) REVERT: C 172 GLU cc_start: 0.8211 (mm-30) cc_final: 0.7749 (mm-30) REVERT: C 174 LYS cc_start: 0.8812 (pttm) cc_final: 0.7866 (pttm) REVERT: C 188 GLN cc_start: 0.8518 (pt0) cc_final: 0.8124 (pt0) REVERT: C 191 MET cc_start: 0.8425 (ppp) cc_final: 0.7958 (ppp) REVERT: C 193 LEU cc_start: 0.9039 (mt) cc_final: 0.8684 (mt) REVERT: C 195 LEU cc_start: 0.8849 (mt) cc_final: 0.8629 (tp) REVERT: C 198 ARG cc_start: 0.7396 (ptm160) cc_final: 0.5154 (ptm160) REVERT: C 201 TYR cc_start: 0.8816 (t80) cc_final: 0.7674 (t80) REVERT: C 202 GLU cc_start: 0.8428 (mm-30) cc_final: 0.7659 (mm-30) REVERT: C 204 ASP cc_start: 0.7921 (p0) cc_final: 0.7404 (p0) REVERT: C 205 PHE cc_start: 0.8516 (t80) cc_final: 0.8140 (t80) REVERT: C 206 GLU cc_start: 0.8377 (mm-30) cc_final: 0.7320 (mp0) REVERT: C 217 PHE cc_start: 0.8460 (m-10) cc_final: 0.7596 (m-80) REVERT: C 220 GLU cc_start: 0.8887 (pt0) cc_final: 0.8335 (pp20) REVERT: C 224 PHE cc_start: 0.8329 (m-10) cc_final: 0.8023 (m-10) REVERT: C 235 LYS cc_start: 0.9084 (ptpp) cc_final: 0.8842 (pttm) REVERT: C 238 GLU cc_start: 0.8584 (tp30) cc_final: 0.8309 (tp30) REVERT: C 241 ILE cc_start: 0.9083 (mm) cc_final: 0.8785 (mt) REVERT: C 243 GLU cc_start: 0.8632 (mt-10) cc_final: 0.7731 (mm-30) REVERT: C 244 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8609 (mm-30) REVERT: C 250 HIS cc_start: 0.9063 (m90) cc_final: 0.8582 (m90) REVERT: C 253 ASP cc_start: 0.8892 (t70) cc_final: 0.8310 (t70) REVERT: C 255 SER cc_start: 0.8658 (m) cc_final: 0.7184 (p) REVERT: C 258 GLU cc_start: 0.8249 (mp0) cc_final: 0.7981 (mp0) REVERT: C 262 LYS cc_start: 0.9000 (tmmt) cc_final: 0.8559 (ptpt) REVERT: C 267 GLU cc_start: 0.7506 (tm-30) cc_final: 0.6979 (tm-30) REVERT: C 271 LYS cc_start: 0.8924 (tmtt) cc_final: 0.8575 (tmtt) REVERT: C 272 HIS cc_start: 0.8862 (m-70) cc_final: 0.8402 (m-70) REVERT: C 276 ILE cc_start: 0.8479 (pt) cc_final: 0.8122 (tp) REVERT: C 286 HIS cc_start: 0.8292 (t70) cc_final: 0.7699 (t70) REVERT: C 288 LEU cc_start: 0.8983 (mt) cc_final: 0.8765 (mt) REVERT: C 289 LYS cc_start: 0.9364 (ptpt) cc_final: 0.9088 (pttm) REVERT: C 290 ASN cc_start: 0.8286 (m110) cc_final: 0.7413 (m-40) REVERT: C 295 ASP cc_start: 0.8447 (t0) cc_final: 0.7965 (t0) REVERT: C 299 MET cc_start: 0.9167 (mmp) cc_final: 0.8835 (mmm) REVERT: C 301 LYS cc_start: 0.8687 (pttm) cc_final: 0.8329 (pptt) REVERT: C 303 PHE cc_start: 0.9070 (m-80) cc_final: 0.8297 (m-80) REVERT: C 308 ASN cc_start: 0.7653 (t0) cc_final: 0.6569 (t0) REVERT: C 313 MET cc_start: 0.8563 (ptm) cc_final: 0.8168 (tmm) REVERT: C 316 CYS cc_start: 0.9158 (p) cc_final: 0.8932 (p) REVERT: C 317 MET cc_start: 0.8847 (ppp) cc_final: 0.8522 (ppp) REVERT: C 321 LEU cc_start: 0.8613 (tp) cc_final: 0.8114 (tp) REVERT: C 322 ARG cc_start: 0.8383 (mtm180) cc_final: 0.8154 (mtm180) REVERT: C 340 ASP cc_start: 0.8150 (m-30) cc_final: 0.7800 (m-30) REVERT: C 347 ASP cc_start: 0.9008 (m-30) cc_final: 0.8755 (m-30) REVERT: C 349 LYS cc_start: 0.9468 (pptt) cc_final: 0.9146 (pptt) REVERT: C 351 ARG cc_start: 0.8715 (mtm-85) cc_final: 0.8301 (ptp-170) REVERT: C 354 ARG cc_start: 0.8858 (ptt-90) cc_final: 0.7815 (ppt170) REVERT: C 355 PHE cc_start: 0.9089 (m-10) cc_final: 0.8497 (m-10) REVERT: C 361 ASN cc_start: 0.8684 (m-40) cc_final: 0.8463 (m-40) REVERT: C 364 ARG cc_start: 0.8186 (mmp80) cc_final: 0.7734 (mmp80) REVERT: C 367 LYS cc_start: 0.8883 (tmtt) cc_final: 0.8324 (tptp) REVERT: C 368 GLN cc_start: 0.9098 (pt0) cc_final: 0.8632 (pp30) REVERT: C 370 ILE cc_start: 0.9277 (pt) cc_final: 0.8769 (pt) REVERT: C 373 ASP cc_start: 0.8192 (t70) cc_final: 0.7433 (t0) REVERT: C 374 PHE cc_start: 0.8675 (m-10) cc_final: 0.8110 (m-80) REVERT: C 377 PHE cc_start: 0.8867 (p90) cc_final: 0.8387 (p90) REVERT: C 411 ILE cc_start: 0.8512 (tt) cc_final: 0.8143 (pt) REVERT: C 413 ASP cc_start: 0.7939 (m-30) cc_final: 0.7036 (m-30) REVERT: C 414 LYS cc_start: 0.8469 (ptpp) cc_final: 0.8197 (pttm) REVERT: C 416 MET cc_start: 0.7292 (ppp) cc_final: 0.7072 (ppp) REVERT: C 421 PHE cc_start: 0.8087 (m-80) cc_final: 0.7249 (m-80) REVERT: C 422 MET cc_start: 0.7039 (tpt) cc_final: 0.6467 (tpp) REVERT: C 434 GLN cc_start: 0.8222 (mt0) cc_final: 0.7764 (mt0) REVERT: C 450 SER cc_start: 0.7222 (t) cc_final: 0.6854 (p) REVERT: C 484 MET cc_start: 0.6132 (ttt) cc_final: 0.5816 (ttt) REVERT: C 529 ARG cc_start: 0.8774 (tpp-160) cc_final: 0.8171 (tpp-160) REVERT: C 532 PHE cc_start: 0.8223 (t80) cc_final: 0.6963 (t80) REVERT: C 625 ARG cc_start: 0.7832 (tmt-80) cc_final: 0.7351 (tpt90) REVERT: C 700 LYS cc_start: 0.8682 (ptpp) cc_final: 0.8416 (ptpt) REVERT: C 734 PHE cc_start: 0.7261 (p90) cc_final: 0.6093 (p90) REVERT: B 21 LEU cc_start: 0.8925 (tp) cc_final: 0.8707 (mt) REVERT: B 22 LYS cc_start: 0.8678 (tppt) cc_final: 0.7795 (tppt) REVERT: B 25 TYR cc_start: 0.8621 (t80) cc_final: 0.7911 (t80) REVERT: B 26 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8097 (mt-10) REVERT: B 28 GLN cc_start: 0.8493 (tm130) cc_final: 0.8160 (tm-30) REVERT: B 30 PHE cc_start: 0.8226 (m-80) cc_final: 0.7703 (m-80) REVERT: B 52 CYS cc_start: 0.8067 (t) cc_final: 0.7405 (p) REVERT: B 61 MET cc_start: 0.8102 (mmp) cc_final: 0.7816 (mmm) REVERT: B 62 SER cc_start: 0.8036 (p) cc_final: 0.7824 (t) REVERT: B 75 ARG cc_start: 0.8512 (mmt90) cc_final: 0.7935 (mmt90) REVERT: B 96 MET cc_start: 0.7448 (pmm) cc_final: 0.7243 (pmm) REVERT: B 103 GLN cc_start: 0.8261 (tp40) cc_final: 0.8011 (tp40) REVERT: B 104 LEU cc_start: 0.8697 (tp) cc_final: 0.8203 (tp) REVERT: B 107 THR cc_start: 0.8754 (m) cc_final: 0.8349 (p) REVERT: B 111 LEU cc_start: 0.8266 (mt) cc_final: 0.8053 (mp) REVERT: B 114 GLU cc_start: 0.7515 (mp0) cc_final: 0.7148 (mp0) REVERT: B 117 LEU cc_start: 0.8644 (mt) cc_final: 0.8209 (mm) REVERT: B 121 ARG cc_start: 0.7660 (ttp-110) cc_final: 0.7253 (ttp-110) REVERT: B 127 LYS cc_start: 0.8827 (mmtt) cc_final: 0.8540 (mmtt) REVERT: B 135 ARG cc_start: 0.8250 (ttp80) cc_final: 0.7955 (ttp80) REVERT: B 141 ASP cc_start: 0.8434 (t70) cc_final: 0.8112 (t0) REVERT: B 146 GLU cc_start: 0.7649 (pm20) cc_final: 0.7014 (pm20) REVERT: B 148 LEU cc_start: 0.8582 (mp) cc_final: 0.8320 (mp) REVERT: B 149 LYS cc_start: 0.8515 (tttt) cc_final: 0.7900 (tttt) REVERT: B 150 GLN cc_start: 0.8691 (mm110) cc_final: 0.8155 (mm-40) REVERT: B 153 LYS cc_start: 0.8888 (tttt) cc_final: 0.8440 (tptt) REVERT: B 154 ARG cc_start: 0.8044 (mtt180) cc_final: 0.7203 (ttp-110) REVERT: B 155 MET cc_start: 0.8250 (tpp) cc_final: 0.7851 (tpp) REVERT: B 157 GLU cc_start: 0.8159 (mm-30) cc_final: 0.7685 (mm-30) REVERT: B 158 HIS cc_start: 0.7729 (t-90) cc_final: 0.7441 (t-90) REVERT: B 166 GLN cc_start: 0.7669 (mp10) cc_final: 0.7186 (mp10) REVERT: B 169 PHE cc_start: 0.8815 (t80) cc_final: 0.8351 (t80) REVERT: B 170 MET cc_start: 0.8505 (mpp) cc_final: 0.8016 (mpp) REVERT: B 171 GLN cc_start: 0.8822 (pt0) cc_final: 0.8450 (pp30) REVERT: B 174 HIS cc_start: 0.8725 (t-90) cc_final: 0.8168 (t-90) REVERT: B 184 ASP cc_start: 0.7918 (p0) cc_final: 0.7505 (m-30) REVERT: B 191 GLU cc_start: 0.7072 (pp20) cc_final: 0.6288 (pp20) REVERT: B 195 ARG cc_start: 0.8679 (ttp-170) cc_final: 0.8116 (ttp-170) REVERT: B 196 GLU cc_start: 0.8727 (mm-30) cc_final: 0.8164 (mm-30) REVERT: B 201 TRP cc_start: 0.7613 (t60) cc_final: 0.7216 (t60) REVERT: B 202 LEU cc_start: 0.9032 (mm) cc_final: 0.8636 (pp) REVERT: B 212 TYR cc_start: 0.8177 (m-10) cc_final: 0.7797 (m-10) REVERT: B 237 LEU cc_start: 0.8376 (mt) cc_final: 0.8138 (mt) REVERT: B 253 MET cc_start: 0.4987 (tpp) cc_final: 0.4573 (tpt) REVERT: B 260 ARG cc_start: 0.3881 (mpt180) cc_final: 0.2932 (mpt180) REVERT: B 291 GLN cc_start: 0.8456 (mp10) cc_final: 0.8139 (mp10) REVERT: B 353 PHE cc_start: 0.8615 (t80) cc_final: 0.7747 (t80) REVERT: B 361 PHE cc_start: 0.7606 (m-10) cc_final: 0.7248 (m-10) REVERT: B 372 LYS cc_start: 0.8448 (mttt) cc_final: 0.7532 (mmtt) REVERT: B 375 LEU cc_start: 0.8481 (mt) cc_final: 0.8158 (mt) REVERT: B 415 LEU cc_start: 0.7952 (mt) cc_final: 0.7627 (mm) REVERT: B 507 ASN cc_start: 0.7366 (m-40) cc_final: 0.7139 (t0) REVERT: H 470 TYR cc_start: 0.8085 (t80) cc_final: 0.7844 (t80) REVERT: H 480 LYS cc_start: 0.8512 (mttp) cc_final: 0.7246 (tptp) REVERT: H 481 ARG cc_start: 0.7698 (tmm160) cc_final: 0.6779 (tmm160) REVERT: H 484 ILE cc_start: 0.8987 (tp) cc_final: 0.8182 (tp) REVERT: H 487 PHE cc_start: 0.8896 (m-10) cc_final: 0.8148 (m-10) REVERT: H 490 THR cc_start: 0.8515 (p) cc_final: 0.8038 (p) REVERT: H 493 ILE cc_start: 0.8435 (tp) cc_final: 0.8049 (tp) REVERT: H 537 GLU cc_start: 0.8319 (pt0) cc_final: 0.7568 (tm-30) REVERT: H 544 ARG cc_start: 0.8594 (mtm110) cc_final: 0.8224 (mtm110) REVERT: H 545 LEU cc_start: 0.8916 (mm) cc_final: 0.8616 (mm) REVERT: H 546 GLU cc_start: 0.8892 (mm-30) cc_final: 0.8358 (mp0) REVERT: H 551 LYS cc_start: 0.8448 (pptt) cc_final: 0.8167 (pttm) REVERT: F 31 ASN cc_start: 0.8193 (m-40) cc_final: 0.7756 (t0) REVERT: F 38 LYS cc_start: 0.8194 (mtmt) cc_final: 0.7414 (mtmt) REVERT: F 39 ASN cc_start: 0.8115 (m-40) cc_final: 0.7694 (m-40) REVERT: F 42 GLN cc_start: 0.8813 (mt0) cc_final: 0.8242 (mt0) REVERT: F 44 ILE cc_start: 0.8973 (tt) cc_final: 0.8641 (pt) REVERT: F 45 GLN cc_start: 0.8845 (mm110) cc_final: 0.8447 (mt0) REVERT: F 46 ARG cc_start: 0.8433 (mtt180) cc_final: 0.7858 (mtt-85) REVERT: F 47 LYS cc_start: 0.8684 (mmmt) cc_final: 0.8205 (tptp) REVERT: F 54 PHE cc_start: 0.7992 (m-10) cc_final: 0.7571 (m-10) REVERT: F 56 GLU cc_start: 0.7917 (pt0) cc_final: 0.7245 (pp20) REVERT: F 57 LEU cc_start: 0.8329 (mt) cc_final: 0.7395 (mt) REVERT: F 64 MET cc_start: 0.8429 (mtt) cc_final: 0.8198 (mtt) REVERT: F 68 LYS cc_start: 0.8898 (mmtm) cc_final: 0.8660 (mmtp) REVERT: F 69 HIS cc_start: 0.8708 (m90) cc_final: 0.7980 (m90) REVERT: F 72 LYS cc_start: 0.8922 (tmmt) cc_final: 0.8667 (tmmt) REVERT: F 73 LEU cc_start: 0.8603 (tp) cc_final: 0.8392 (tp) REVERT: F 79 GLU cc_start: 0.8399 (tm-30) cc_final: 0.8140 (tm-30) REVERT: F 80 VAL cc_start: 0.8905 (t) cc_final: 0.8607 (p) REVERT: F 89 VAL cc_start: 0.7538 (m) cc_final: 0.7266 (p) REVERT: F 111 ASP cc_start: 0.8219 (m-30) cc_final: 0.7799 (m-30) REVERT: F 112 HIS cc_start: 0.7893 (t70) cc_final: 0.7539 (t70) REVERT: F 116 MET cc_start: 0.7786 (ptm) cc_final: 0.7529 (ttp) REVERT: F 118 MET cc_start: 0.8513 (tpp) cc_final: 0.8212 (mmm) REVERT: F 121 ASP cc_start: 0.8519 (m-30) cc_final: 0.8163 (m-30) REVERT: F 126 MET cc_start: 0.8063 (ttp) cc_final: 0.7470 (ttp) REVERT: F 128 ARG cc_start: 0.7855 (mmm160) cc_final: 0.7462 (tpp80) REVERT: F 133 GLN cc_start: 0.8863 (tt0) cc_final: 0.8625 (tt0) REVERT: F 154 TYR cc_start: 0.7515 (t80) cc_final: 0.6861 (t80) REVERT: F 163 GLN cc_start: 0.8724 (mm-40) cc_final: 0.8014 (pp30) REVERT: F 165 LEU cc_start: 0.8925 (mt) cc_final: 0.8477 (pp) REVERT: F 166 LEU cc_start: 0.8673 (mt) cc_final: 0.8293 (pp) REVERT: F 168 MET cc_start: 0.8528 (ptp) cc_final: 0.8281 (ptp) REVERT: F 171 ARG cc_start: 0.8508 (ptm160) cc_final: 0.7921 (ptm-80) REVERT: F 180 ARG cc_start: 0.8279 (ptp-110) cc_final: 0.7860 (mtp180) REVERT: F 190 LEU cc_start: 0.8671 (mt) cc_final: 0.8341 (tt) REVERT: F 199 SER cc_start: 0.8671 (m) cc_final: 0.8200 (p) REVERT: F 201 TYR cc_start: 0.8540 (t80) cc_final: 0.7539 (t80) REVERT: F 202 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7173 (mm-30) REVERT: F 204 ASP cc_start: 0.7566 (p0) cc_final: 0.7218 (p0) REVERT: F 209 PHE cc_start: 0.8060 (t80) cc_final: 0.7636 (t80) REVERT: F 215 GLU cc_start: 0.8230 (pp20) cc_final: 0.7845 (pp20) REVERT: F 216 PHE cc_start: 0.8196 (t80) cc_final: 0.7867 (t80) REVERT: F 224 PHE cc_start: 0.8669 (m-10) cc_final: 0.8329 (m-10) REVERT: F 234 ILE cc_start: 0.8641 (pt) cc_final: 0.7991 (pt) REVERT: F 238 GLU cc_start: 0.8022 (tp30) cc_final: 0.7061 (tp30) REVERT: F 242 ASN cc_start: 0.8359 (m-40) cc_final: 0.7499 (m-40) REVERT: F 244 GLU cc_start: 0.8479 (mm-30) cc_final: 0.8078 (mm-30) REVERT: F 245 ILE cc_start: 0.8499 (mm) cc_final: 0.7803 (mt) REVERT: F 246 GLU cc_start: 0.7775 (pp20) cc_final: 0.7335 (pp20) REVERT: F 249 MET cc_start: 0.8823 (mtm) cc_final: 0.8321 (mtm) REVERT: F 250 HIS cc_start: 0.8663 (m-70) cc_final: 0.8051 (m-70) REVERT: F 259 PRO cc_start: 0.9018 (Cg_exo) cc_final: 0.8484 (Cg_endo) REVERT: F 273 MET cc_start: 0.8131 (tmm) cc_final: 0.7845 (ttp) REVERT: F 274 LYS cc_start: 0.8228 (pttt) cc_final: 0.7855 (ptpp) REVERT: F 286 HIS cc_start: 0.7932 (t-90) cc_final: 0.7334 (t-170) REVERT: F 288 LEU cc_start: 0.8880 (mt) cc_final: 0.8588 (mt) REVERT: F 295 ASP cc_start: 0.8470 (t0) cc_final: 0.8185 (t0) REVERT: F 299 MET cc_start: 0.8892 (mmp) cc_final: 0.8564 (mmp) REVERT: F 302 LEU cc_start: 0.8951 (mt) cc_final: 0.7573 (mt) REVERT: F 303 PHE cc_start: 0.8485 (m-10) cc_final: 0.8135 (m-80) REVERT: F 304 SER cc_start: 0.8261 (p) cc_final: 0.7901 (p) REVERT: F 305 ARG cc_start: 0.8247 (mtm-85) cc_final: 0.7812 (mtm-85) REVERT: F 310 LEU cc_start: 0.9049 (mp) cc_final: 0.8604 (mm) REVERT: F 313 MET cc_start: 0.9095 (ptt) cc_final: 0.8723 (ptt) REVERT: F 314 CYS cc_start: 0.8497 (p) cc_final: 0.8224 (p) REVERT: F 316 CYS cc_start: 0.8816 (p) cc_final: 0.8604 (p) REVERT: F 317 MET cc_start: 0.8401 (ppp) cc_final: 0.8019 (ppp) REVERT: F 322 ARG cc_start: 0.8688 (mtm180) cc_final: 0.8419 (mtt-85) REVERT: F 342 ILE cc_start: 0.9349 (tt) cc_final: 0.9147 (tt) REVERT: F 343 GLN cc_start: 0.9238 (mm-40) cc_final: 0.8630 (mm-40) REVERT: F 351 ARG cc_start: 0.8700 (ptm-80) cc_final: 0.8372 (ptm160) REVERT: F 354 ARG cc_start: 0.8742 (ptp-170) cc_final: 0.8245 (ptt-90) REVERT: F 361 ASN cc_start: 0.8538 (m-40) cc_final: 0.7830 (p0) REVERT: F 366 PHE cc_start: 0.8840 (m-80) cc_final: 0.7763 (m-80) REVERT: F 367 LYS cc_start: 0.9162 (ptmm) cc_final: 0.8856 (pptt) REVERT: F 373 ASP cc_start: 0.7905 (t70) cc_final: 0.7532 (t0) REVERT: F 374 PHE cc_start: 0.8387 (m-10) cc_final: 0.7967 (m-80) REVERT: F 376 TYR cc_start: 0.7712 (t80) cc_final: 0.6944 (t80) REVERT: F 377 PHE cc_start: 0.8976 (p90) cc_final: 0.8545 (p90) REVERT: F 409 GLU cc_start: 0.8063 (tm-30) cc_final: 0.7537 (tm-30) REVERT: F 413 ASP cc_start: 0.8260 (m-30) cc_final: 0.7510 (m-30) REVERT: F 419 PHE cc_start: 0.8158 (t80) cc_final: 0.7855 (t80) REVERT: F 429 GLU cc_start: 0.8268 (pp20) cc_final: 0.8000 (pp20) REVERT: F 433 LYS cc_start: 0.9292 (pttt) cc_final: 0.8822 (pttm) REVERT: F 436 LEU cc_start: 0.9160 (mt) cc_final: 0.8936 (mt) REVERT: F 450 SER cc_start: 0.8672 (t) cc_final: 0.7788 (p) REVERT: F 453 ASN cc_start: 0.8952 (m110) cc_final: 0.8713 (m110) REVERT: F 454 MET cc_start: 0.8508 (ptt) cc_final: 0.7949 (ptp) REVERT: F 473 MET cc_start: 0.7288 (mmm) cc_final: 0.6834 (mmm) REVERT: F 484 MET cc_start: 0.7093 (tpt) cc_final: 0.6801 (tpt) REVERT: F 535 PHE cc_start: 0.8612 (t80) cc_final: 0.8199 (t80) REVERT: F 536 ARG cc_start: 0.8293 (ptp90) cc_final: 0.8044 (ptt-90) REVERT: F 539 TYR cc_start: 0.7928 (t80) cc_final: 0.6796 (t80) REVERT: F 624 GLU cc_start: 0.8148 (tm-30) cc_final: 0.7815 (tm-30) REVERT: F 685 ASP cc_start: 0.7868 (t0) cc_final: 0.7592 (t0) REVERT: F 690 GLU cc_start: 0.8289 (tm-30) cc_final: 0.8088 (tm-30) REVERT: F 700 LYS cc_start: 0.8817 (mttm) cc_final: 0.8497 (mtpp) REVERT: F 702 GLU cc_start: 0.8768 (mt-10) cc_final: 0.8273 (mt-10) REVERT: F 734 PHE cc_start: 0.8775 (p90) cc_final: 0.8418 (p90) REVERT: D 32 LEU cc_start: 0.6736 (tp) cc_final: 0.6406 (tp) outliers start: 3 outliers final: 1 residues processed: 947 average time/residue: 0.4426 time to fit residues: 628.1793 Evaluate side-chains 882 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 880 time to evaluate : 2.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 278 optimal weight: 0.9990 chunk 189 optimal weight: 1.9990 chunk 4 optimal weight: 0.0000 chunk 249 optimal weight: 0.8980 chunk 137 optimal weight: 0.6980 chunk 285 optimal weight: 3.9990 chunk 231 optimal weight: 6.9990 chunk 0 optimal weight: 10.0000 chunk 170 optimal weight: 0.9980 chunk 300 optimal weight: 2.9990 chunk 84 optimal weight: 0.6980 overall best weight: 0.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 407 HIS ** G 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 673 ASN ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 699 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 286 HIS C 368 GLN ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 28 GLN B 118 GLN B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 595 ASN ** H 697 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN ** F 272 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5517 moved from start: 0.5287 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 29211 Z= 0.208 Angle : 0.664 19.395 39405 Z= 0.348 Chirality : 0.044 0.257 4306 Planarity : 0.004 0.062 5063 Dihedral : 4.694 60.479 3863 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 18.98 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.81 % Favored : 90.91 % Rotamer: Outliers : 0.13 % Allowed : 2.37 % Favored : 97.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.32 (0.14), residues: 3475 helix: 0.47 (0.13), residues: 1641 sheet: -0.44 (0.28), residues: 351 loop : -2.61 (0.15), residues: 1483 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP C 34 HIS 0.020 0.001 HIS F 490 PHE 0.020 0.002 PHE C 428 TYR 0.024 0.002 TYR G 688 ARG 0.008 0.001 ARG B 121 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 933 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 929 time to evaluate : 3.121 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: 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: 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: E 28 ASN cc_start: 0.6939 (t0) cc_final: 0.6398 (m-40) REVERT: E 50 MET cc_start: 0.4998 (ptt) cc_final: 0.4780 (ptt) REVERT: A 19 GLU cc_start: 0.8017 (pp20) cc_final: 0.7696 (pp20) REVERT: A 20 GLN cc_start: 0.8626 (tp40) cc_final: 0.8034 (tp-100) REVERT: A 22 LYS cc_start: 0.8521 (tppt) cc_final: 0.8074 (tppt) REVERT: A 32 ASP cc_start: 0.7380 (p0) cc_final: 0.6648 (p0) REVERT: A 33 ILE cc_start: 0.8220 (tp) cc_final: 0.7948 (tp) REVERT: A 37 VAL cc_start: 0.7319 (m) cc_final: 0.7055 (p) REVERT: A 41 GLU cc_start: 0.7380 (tm-30) cc_final: 0.6946 (tm-30) REVERT: A 42 PHE cc_start: 0.7842 (m-80) cc_final: 0.7601 (m-80) REVERT: A 47 MET cc_start: 0.7415 (ttm) cc_final: 0.7011 (ttp) REVERT: A 75 ARG cc_start: 0.7993 (mtt90) cc_final: 0.7492 (mtm-85) REVERT: A 83 GLN cc_start: 0.8697 (tp40) cc_final: 0.8334 (tp-100) REVERT: A 105 TYR cc_start: 0.8136 (t80) cc_final: 0.7059 (t80) REVERT: A 114 GLU cc_start: 0.7612 (mm-30) cc_final: 0.7370 (mm-30) REVERT: A 117 LEU cc_start: 0.8682 (mt) cc_final: 0.8168 (tt) REVERT: A 120 CYS cc_start: 0.8946 (m) cc_final: 0.8280 (p) REVERT: A 121 ARG cc_start: 0.8421 (ttm170) cc_final: 0.7909 (mtm110) REVERT: A 122 GLU cc_start: 0.8350 (pp20) cc_final: 0.8071 (pp20) REVERT: A 124 LEU cc_start: 0.9058 (mt) cc_final: 0.8586 (pp) REVERT: A 133 CYS cc_start: 0.8303 (p) cc_final: 0.7660 (t) REVERT: A 134 VAL cc_start: 0.8529 (t) cc_final: 0.8147 (p) REVERT: A 139 PHE cc_start: 0.8182 (t80) cc_final: 0.7306 (t80) REVERT: A 154 ARG cc_start: 0.8233 (ttp-110) cc_final: 0.7809 (mtp-110) REVERT: A 155 MET cc_start: 0.7937 (tpp) cc_final: 0.7642 (tpp) REVERT: A 157 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7350 (mm-30) REVERT: A 159 LYS cc_start: 0.9163 (mttt) cc_final: 0.8870 (mttt) REVERT: A 160 PHE cc_start: 0.8142 (t80) cc_final: 0.7745 (t80) REVERT: A 169 PHE cc_start: 0.8728 (t80) cc_final: 0.8227 (t80) REVERT: A 172 LEU cc_start: 0.7901 (mt) cc_final: 0.7498 (mt) REVERT: A 176 LEU cc_start: 0.9122 (mt) cc_final: 0.8897 (mt) REVERT: A 195 ARG cc_start: 0.8788 (mmp-170) cc_final: 0.8131 (mmp-170) REVERT: A 199 MET cc_start: 0.9121 (mpp) cc_final: 0.8301 (mpp) REVERT: A 201 TRP cc_start: 0.8057 (t60) cc_final: 0.7582 (t60) REVERT: A 203 GLU cc_start: 0.8615 (mt-10) cc_final: 0.8109 (mt-10) REVERT: A 205 ASN cc_start: 0.8204 (t0) cc_final: 0.8001 (t0) REVERT: A 212 TYR cc_start: 0.8292 (m-10) cc_final: 0.7708 (m-10) REVERT: A 219 GLN cc_start: 0.8729 (mm-40) cc_final: 0.8302 (mm-40) REVERT: A 269 MET cc_start: 0.7456 (mtm) cc_final: 0.7106 (mtm) REVERT: A 315 ASP cc_start: 0.8293 (p0) cc_final: 0.7883 (p0) REVERT: A 350 PHE cc_start: 0.6890 (t80) cc_final: 0.6615 (t80) REVERT: A 354 ASP cc_start: 0.6374 (t0) cc_final: 0.5502 (t0) REVERT: A 361 PHE cc_start: 0.7000 (m-80) cc_final: 0.6733 (m-80) REVERT: A 381 TYR cc_start: 0.7227 (m-80) cc_final: 0.7007 (m-80) REVERT: A 442 TYR cc_start: 0.5904 (t80) cc_final: 0.5092 (t80) REVERT: A 443 PHE cc_start: 0.7020 (t80) cc_final: 0.6798 (t80) REVERT: G 403 GLU cc_start: 0.6145 (tp30) cc_final: 0.5451 (mm-30) REVERT: G 487 PHE cc_start: 0.8963 (m-10) cc_final: 0.8462 (m-80) REVERT: G 491 ILE cc_start: 0.9282 (mt) cc_final: 0.9018 (mt) REVERT: G 493 ILE cc_start: 0.8688 (pt) cc_final: 0.8429 (pt) REVERT: G 494 PHE cc_start: 0.8790 (m-10) cc_final: 0.8583 (m-10) REVERT: G 495 GLU cc_start: 0.8711 (pm20) cc_final: 0.8357 (pm20) REVERT: G 532 LYS cc_start: 0.8810 (mmmt) cc_final: 0.8371 (mmmt) REVERT: G 546 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7427 (mt-10) REVERT: C 38 LYS cc_start: 0.9054 (mtmt) cc_final: 0.8646 (pttm) REVERT: C 39 ASN cc_start: 0.8916 (m-40) cc_final: 0.8178 (t0) REVERT: C 45 GLN cc_start: 0.8882 (mt0) cc_final: 0.8511 (mm110) REVERT: C 48 ASN cc_start: 0.7368 (m110) cc_final: 0.7117 (m-40) REVERT: C 52 LEU cc_start: 0.8724 (mp) cc_final: 0.8470 (tp) REVERT: C 55 GLU cc_start: 0.8257 (mp0) cc_final: 0.7221 (pm20) REVERT: C 56 GLU cc_start: 0.8552 (mt-10) cc_final: 0.7961 (pt0) REVERT: C 58 TYR cc_start: 0.8328 (t80) cc_final: 0.7829 (t80) REVERT: C 59 ARG cc_start: 0.8290 (ttp80) cc_final: 0.7970 (ttp80) REVERT: C 60 ASN cc_start: 0.8479 (m110) cc_final: 0.8195 (m110) REVERT: C 64 MET cc_start: 0.8328 (mtp) cc_final: 0.7793 (mtp) REVERT: C 66 LEU cc_start: 0.8984 (tt) cc_final: 0.8600 (pp) REVERT: C 68 LYS cc_start: 0.8988 (mmmt) cc_final: 0.8664 (mmtt) REVERT: C 69 HIS cc_start: 0.8133 (m-70) cc_final: 0.7766 (m-70) REVERT: C 73 LEU cc_start: 0.8701 (tt) cc_final: 0.8275 (tp) REVERT: C 78 ARG cc_start: 0.8973 (ttm110) cc_final: 0.8761 (ttp80) REVERT: C 83 GLU cc_start: 0.8486 (tm-30) cc_final: 0.8045 (tp30) REVERT: C 88 LYS cc_start: 0.9216 (mptt) cc_final: 0.8725 (mmmt) REVERT: C 111 ASP cc_start: 0.8907 (m-30) cc_final: 0.8695 (m-30) REVERT: C 113 GLN cc_start: 0.8746 (tt0) cc_final: 0.8401 (tt0) REVERT: C 116 MET cc_start: 0.7870 (ptm) cc_final: 0.7417 (ptm) REVERT: C 118 MET cc_start: 0.8779 (tpt) cc_final: 0.8042 (tmm) REVERT: C 124 MET cc_start: 0.7510 (ppp) cc_final: 0.6552 (ppp) REVERT: C 128 ARG cc_start: 0.8576 (mmt90) cc_final: 0.7557 (mmt90) REVERT: C 140 TYR cc_start: 0.8886 (t80) cc_final: 0.8299 (t80) REVERT: C 144 LEU cc_start: 0.8385 (mt) cc_final: 0.8123 (mt) REVERT: C 150 GLN cc_start: 0.8084 (tm-30) cc_final: 0.7312 (tm-30) REVERT: C 151 VAL cc_start: 0.8691 (t) cc_final: 0.8421 (t) REVERT: C 154 TYR cc_start: 0.8193 (t80) cc_final: 0.7589 (t80) REVERT: C 162 ARG cc_start: 0.9047 (ptm160) cc_final: 0.8117 (ttp80) REVERT: C 163 GLN cc_start: 0.9056 (mm-40) cc_final: 0.8622 (mm-40) REVERT: C 165 LEU cc_start: 0.9329 (mt) cc_final: 0.9031 (pp) REVERT: C 167 ASP cc_start: 0.8407 (t70) cc_final: 0.8177 (t70) REVERT: C 168 MET cc_start: 0.8924 (ptp) cc_final: 0.7982 (ptp) REVERT: C 169 ILE cc_start: 0.9335 (tt) cc_final: 0.9129 (tt) REVERT: C 172 GLU cc_start: 0.8163 (mm-30) cc_final: 0.7664 (mm-30) REVERT: C 174 LYS cc_start: 0.8563 (pttm) cc_final: 0.8163 (mtmm) REVERT: C 188 GLN cc_start: 0.8530 (pt0) cc_final: 0.8114 (pt0) REVERT: C 191 MET cc_start: 0.8447 (ppp) cc_final: 0.7999 (ppp) REVERT: C 198 ARG cc_start: 0.7455 (ptm160) cc_final: 0.5302 (ptm160) REVERT: C 202 GLU cc_start: 0.8451 (mm-30) cc_final: 0.7588 (mm-30) REVERT: C 205 PHE cc_start: 0.8601 (t80) cc_final: 0.8060 (t80) REVERT: C 209 PHE cc_start: 0.8752 (t80) cc_final: 0.8535 (t80) REVERT: C 215 GLU cc_start: 0.8837 (mp0) cc_final: 0.8259 (mm-30) REVERT: C 217 PHE cc_start: 0.8477 (m-10) cc_final: 0.7932 (m-80) REVERT: C 219 MET cc_start: 0.8594 (mmp) cc_final: 0.8268 (mmp) REVERT: C 220 GLU cc_start: 0.8869 (pt0) cc_final: 0.8193 (pp20) REVERT: C 224 PHE cc_start: 0.8318 (m-10) cc_final: 0.7804 (m-10) REVERT: C 235 LYS cc_start: 0.9117 (ptpp) cc_final: 0.8865 (pttm) REVERT: C 238 GLU cc_start: 0.8705 (tp30) cc_final: 0.8436 (tp30) REVERT: C 241 ILE cc_start: 0.9102 (mm) cc_final: 0.8874 (mm) REVERT: C 243 GLU cc_start: 0.8543 (mt-10) cc_final: 0.7676 (mm-30) REVERT: C 250 HIS cc_start: 0.9058 (m90) cc_final: 0.8606 (m90) REVERT: C 253 ASP cc_start: 0.8964 (t70) cc_final: 0.8491 (t70) REVERT: C 255 SER cc_start: 0.8722 (m) cc_final: 0.7689 (p) REVERT: C 257 GLU cc_start: 0.7879 (tm-30) cc_final: 0.7465 (tm-30) REVERT: C 262 LYS cc_start: 0.8914 (tmmt) cc_final: 0.8558 (ptpt) REVERT: C 269 ILE cc_start: 0.9012 (mp) cc_final: 0.8648 (tp) REVERT: C 270 SER cc_start: 0.8921 (m) cc_final: 0.8489 (m) REVERT: C 271 LYS cc_start: 0.8947 (tmtt) cc_final: 0.8738 (tmtt) REVERT: C 272 HIS cc_start: 0.8962 (m-70) cc_final: 0.8570 (m-70) REVERT: C 276 ILE cc_start: 0.8633 (pt) cc_final: 0.8242 (tp) REVERT: C 286 HIS cc_start: 0.8278 (t-90) cc_final: 0.7832 (t-170) REVERT: C 289 LYS cc_start: 0.9345 (ptpt) cc_final: 0.9110 (pttm) REVERT: C 290 ASN cc_start: 0.8168 (m110) cc_final: 0.7469 (m110) REVERT: C 295 ASP cc_start: 0.8416 (t0) cc_final: 0.7781 (t0) REVERT: C 299 MET cc_start: 0.9211 (mmp) cc_final: 0.8908 (mmm) REVERT: C 301 LYS cc_start: 0.8678 (pttm) cc_final: 0.8317 (pptt) REVERT: C 303 PHE cc_start: 0.9029 (m-80) cc_final: 0.8315 (m-80) REVERT: C 313 MET cc_start: 0.8585 (ptm) cc_final: 0.8172 (tmm) REVERT: C 317 MET cc_start: 0.8841 (ppp) cc_final: 0.8513 (ppp) REVERT: C 321 LEU cc_start: 0.8541 (tp) cc_final: 0.8072 (tp) REVERT: C 340 ASP cc_start: 0.8194 (m-30) cc_final: 0.7833 (m-30) REVERT: C 349 LYS cc_start: 0.9544 (pptt) cc_final: 0.9225 (pptt) REVERT: C 351 ARG cc_start: 0.8751 (mtm-85) cc_final: 0.8501 (ptp90) REVERT: C 354 ARG cc_start: 0.8930 (ptt-90) cc_final: 0.8278 (ppt170) REVERT: C 355 PHE cc_start: 0.9111 (m-10) cc_final: 0.8717 (m-10) REVERT: C 361 ASN cc_start: 0.8721 (m-40) cc_final: 0.8477 (m-40) REVERT: C 364 ARG cc_start: 0.8192 (mmp80) cc_final: 0.7735 (mmp80) REVERT: C 365 LEU cc_start: 0.9351 (tp) cc_final: 0.9150 (tp) REVERT: C 367 LYS cc_start: 0.8892 (tmtt) cc_final: 0.8314 (tptp) REVERT: C 368 GLN cc_start: 0.9083 (pt0) cc_final: 0.8632 (pp30) REVERT: C 370 ILE cc_start: 0.9273 (pt) cc_final: 0.8746 (pt) REVERT: C 373 ASP cc_start: 0.8207 (t70) cc_final: 0.7657 (t0) REVERT: C 374 PHE cc_start: 0.8661 (m-10) cc_final: 0.8215 (m-80) REVERT: C 381 ASN cc_start: 0.6883 (t0) cc_final: 0.6674 (t0) REVERT: C 411 ILE cc_start: 0.8632 (tt) cc_final: 0.8171 (pt) REVERT: C 413 ASP cc_start: 0.7919 (m-30) cc_final: 0.6993 (m-30) REVERT: C 414 LYS cc_start: 0.8477 (ptpp) cc_final: 0.8086 (pttm) REVERT: C 416 MET cc_start: 0.7432 (ppp) cc_final: 0.7081 (ppp) REVERT: C 420 ARG cc_start: 0.7740 (tpp80) cc_final: 0.7527 (tpp80) REVERT: C 421 PHE cc_start: 0.8051 (m-80) cc_final: 0.7164 (m-80) REVERT: C 425 LYS cc_start: 0.8283 (mmtt) cc_final: 0.7972 (mmtt) REVERT: C 430 ARG cc_start: 0.8891 (tpp-160) cc_final: 0.8672 (tpp-160) REVERT: C 450 SER cc_start: 0.7198 (t) cc_final: 0.6860 (p) REVERT: C 484 MET cc_start: 0.6137 (ttt) cc_final: 0.5821 (ttt) REVERT: C 529 ARG cc_start: 0.8801 (tpp-160) cc_final: 0.8442 (tpp-160) REVERT: C 532 PHE cc_start: 0.8112 (t80) cc_final: 0.7909 (t80) REVERT: C 625 ARG cc_start: 0.7869 (tmt-80) cc_final: 0.7389 (tpt90) REVERT: C 734 PHE cc_start: 0.7527 (p90) cc_final: 0.6223 (p90) REVERT: B 13 TYR cc_start: 0.8416 (t80) cc_final: 0.8158 (t80) REVERT: B 21 LEU cc_start: 0.8931 (tp) cc_final: 0.8635 (mt) REVERT: B 22 LYS cc_start: 0.8653 (tppt) cc_final: 0.7810 (tppt) REVERT: B 25 TYR cc_start: 0.8626 (t80) cc_final: 0.7973 (t80) REVERT: B 26 GLU cc_start: 0.8503 (mt-10) cc_final: 0.8122 (mt-10) REVERT: B 28 GLN cc_start: 0.8516 (tm130) cc_final: 0.8181 (tm-30) REVERT: B 30 PHE cc_start: 0.8012 (m-80) cc_final: 0.7506 (m-80) REVERT: B 45 HIS cc_start: 0.6345 (m170) cc_final: 0.6004 (m170) REVERT: B 49 LEU cc_start: 0.7947 (mt) cc_final: 0.7645 (mt) REVERT: B 61 MET cc_start: 0.8053 (mmp) cc_final: 0.7743 (mmm) REVERT: B 73 HIS cc_start: 0.7621 (m90) cc_final: 0.7417 (m90) REVERT: B 75 ARG cc_start: 0.8541 (mmt90) cc_final: 0.8041 (mmt90) REVERT: B 83 GLN cc_start: 0.8290 (tp40) cc_final: 0.8086 (tp40) REVERT: B 96 MET cc_start: 0.7508 (pmm) cc_final: 0.7275 (pmm) REVERT: B 103 GLN cc_start: 0.8267 (tp40) cc_final: 0.8047 (tp40) REVERT: B 104 LEU cc_start: 0.8704 (tp) cc_final: 0.8227 (tp) REVERT: B 107 THR cc_start: 0.8798 (m) cc_final: 0.8335 (p) REVERT: B 110 PHE cc_start: 0.8419 (t80) cc_final: 0.8103 (t80) REVERT: B 114 GLU cc_start: 0.7505 (mp0) cc_final: 0.7202 (mp0) REVERT: B 124 LEU cc_start: 0.8342 (mt) cc_final: 0.7793 (mt) REVERT: B 127 LYS cc_start: 0.8838 (mmtt) cc_final: 0.8608 (mmtt) REVERT: B 129 ASN cc_start: 0.8935 (p0) cc_final: 0.8445 (p0) REVERT: B 135 ARG cc_start: 0.8213 (ttp80) cc_final: 0.7917 (ttp-110) REVERT: B 136 LEU cc_start: 0.8435 (mt) cc_final: 0.8082 (mt) REVERT: B 146 GLU cc_start: 0.7689 (pm20) cc_final: 0.7141 (pm20) REVERT: B 149 LYS cc_start: 0.8488 (tttt) cc_final: 0.7916 (tttt) REVERT: B 150 GLN cc_start: 0.8641 (mm110) cc_final: 0.8396 (mm110) REVERT: B 153 LYS cc_start: 0.8929 (tttt) cc_final: 0.8439 (tptt) REVERT: B 154 ARG cc_start: 0.8137 (mtt180) cc_final: 0.7214 (ttp-110) REVERT: B 155 MET cc_start: 0.8172 (tpp) cc_final: 0.7813 (tpp) REVERT: B 157 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7707 (mm-30) REVERT: B 158 HIS cc_start: 0.7700 (t-90) cc_final: 0.7400 (t-90) REVERT: B 169 PHE cc_start: 0.8887 (t80) cc_final: 0.8336 (t80) REVERT: B 170 MET cc_start: 0.8392 (mpp) cc_final: 0.8030 (mpp) REVERT: B 171 GLN cc_start: 0.8822 (pt0) cc_final: 0.8468 (pp30) REVERT: B 174 HIS cc_start: 0.8750 (t-90) cc_final: 0.8259 (t-90) REVERT: B 184 ASP cc_start: 0.7813 (p0) cc_final: 0.7426 (m-30) REVERT: B 191 GLU cc_start: 0.7029 (pp20) cc_final: 0.6270 (pp20) REVERT: B 194 VAL cc_start: 0.9101 (t) cc_final: 0.8867 (t) REVERT: B 195 ARG cc_start: 0.8660 (ttp-170) cc_final: 0.8026 (ttp-170) REVERT: B 196 GLU cc_start: 0.8730 (mm-30) cc_final: 0.8154 (mm-30) REVERT: B 201 TRP cc_start: 0.7686 (t60) cc_final: 0.7215 (t60) REVERT: B 202 LEU cc_start: 0.9054 (mm) cc_final: 0.8617 (pp) REVERT: B 212 TYR cc_start: 0.8062 (m-10) cc_final: 0.7675 (m-10) REVERT: B 237 LEU cc_start: 0.8276 (mt) cc_final: 0.8013 (mt) REVERT: B 251 LYS cc_start: 0.8958 (mppt) cc_final: 0.8728 (mmtm) REVERT: B 253 MET cc_start: 0.4491 (tpp) cc_final: 0.4273 (tpt) REVERT: B 260 ARG cc_start: 0.4325 (mpt180) cc_final: 0.3031 (mpt180) REVERT: B 286 VAL cc_start: 0.7849 (p) cc_final: 0.7577 (t) REVERT: B 291 GLN cc_start: 0.8493 (mp10) cc_final: 0.8175 (mp10) REVERT: B 353 PHE cc_start: 0.8531 (t80) cc_final: 0.7754 (t80) REVERT: B 361 PHE cc_start: 0.7520 (m-10) cc_final: 0.7093 (m-10) REVERT: B 375 LEU cc_start: 0.8435 (mt) cc_final: 0.8204 (mt) REVERT: B 415 LEU cc_start: 0.7961 (mt) cc_final: 0.7663 (mm) REVERT: H 470 TYR cc_start: 0.8251 (t80) cc_final: 0.8015 (t80) REVERT: H 480 LYS cc_start: 0.8636 (mttp) cc_final: 0.7422 (tptp) REVERT: H 484 ILE cc_start: 0.8964 (tp) cc_final: 0.8236 (tp) REVERT: H 485 GLU cc_start: 0.8460 (tm-30) cc_final: 0.8239 (tm-30) REVERT: H 487 PHE cc_start: 0.8913 (m-10) cc_final: 0.8162 (m-10) REVERT: H 493 ILE cc_start: 0.8440 (tp) cc_final: 0.8235 (tp) REVERT: H 494 PHE cc_start: 0.8914 (m-10) cc_final: 0.8584 (m-10) REVERT: H 537 GLU cc_start: 0.8328 (pt0) cc_final: 0.7568 (tm-30) REVERT: H 545 LEU cc_start: 0.8896 (mm) cc_final: 0.8675 (mm) REVERT: H 546 GLU cc_start: 0.8898 (mm-30) cc_final: 0.8368 (mp0) REVERT: F 31 ASN cc_start: 0.8200 (m-40) cc_final: 0.7774 (t0) REVERT: F 38 LYS cc_start: 0.8038 (mtmt) cc_final: 0.7560 (mtmt) REVERT: F 39 ASN cc_start: 0.8149 (m-40) cc_final: 0.7765 (m-40) REVERT: F 42 GLN cc_start: 0.8806 (mt0) cc_final: 0.8437 (mt0) REVERT: F 44 ILE cc_start: 0.8965 (tt) cc_final: 0.8662 (pt) REVERT: F 45 GLN cc_start: 0.8791 (mm110) cc_final: 0.8231 (mt0) REVERT: F 46 ARG cc_start: 0.8439 (mtt180) cc_final: 0.7679 (mtm-85) REVERT: F 47 LYS cc_start: 0.8740 (mmmt) cc_final: 0.8350 (tptp) REVERT: F 54 PHE cc_start: 0.8052 (m-10) cc_final: 0.7345 (m-10) REVERT: F 56 GLU cc_start: 0.7901 (pt0) cc_final: 0.7611 (mm-30) REVERT: F 64 MET cc_start: 0.8520 (mtt) cc_final: 0.8264 (mtt) REVERT: F 68 LYS cc_start: 0.8916 (mmtm) cc_final: 0.8696 (mmtt) REVERT: F 69 HIS cc_start: 0.8527 (m90) cc_final: 0.7803 (m90) REVERT: F 72 LYS cc_start: 0.8679 (tmmt) cc_final: 0.8384 (tmmt) REVERT: F 79 GLU cc_start: 0.8540 (tm-30) cc_final: 0.8233 (tm-30) REVERT: F 80 VAL cc_start: 0.8894 (t) cc_final: 0.8616 (p) REVERT: F 89 VAL cc_start: 0.7568 (m) cc_final: 0.7288 (p) REVERT: F 111 ASP cc_start: 0.8220 (m-30) cc_final: 0.7833 (m-30) REVERT: F 112 HIS cc_start: 0.7937 (t70) cc_final: 0.6568 (t70) REVERT: F 116 MET cc_start: 0.7901 (ptm) cc_final: 0.7101 (ptm) REVERT: F 118 MET cc_start: 0.8543 (tpp) cc_final: 0.8207 (mmm) REVERT: F 121 ASP cc_start: 0.8510 (m-30) cc_final: 0.8114 (m-30) REVERT: F 126 MET cc_start: 0.8181 (ttp) cc_final: 0.7872 (ttp) REVERT: F 128 ARG cc_start: 0.7840 (mmm160) cc_final: 0.7451 (tpp80) REVERT: F 154 TYR cc_start: 0.7511 (t80) cc_final: 0.6885 (t80) REVERT: F 163 GLN cc_start: 0.8696 (mm-40) cc_final: 0.8201 (pp30) REVERT: F 165 LEU cc_start: 0.8924 (mt) cc_final: 0.8553 (pp) REVERT: F 168 MET cc_start: 0.8327 (ptp) cc_final: 0.8076 (ptp) REVERT: F 171 ARG cc_start: 0.8526 (ptm160) cc_final: 0.8044 (ptm160) REVERT: F 173 ARG cc_start: 0.8471 (mtt180) cc_final: 0.8160 (mmt90) REVERT: F 180 ARG cc_start: 0.8354 (ptp-110) cc_final: 0.7611 (mtp180) REVERT: F 190 LEU cc_start: 0.8624 (mt) cc_final: 0.8372 (tt) REVERT: F 199 SER cc_start: 0.8660 (m) cc_final: 0.8155 (p) REVERT: F 201 TYR cc_start: 0.8479 (t80) cc_final: 0.7498 (t80) REVERT: F 202 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7130 (mm-30) REVERT: F 203 GLU cc_start: 0.7991 (pp20) cc_final: 0.7569 (pp20) REVERT: F 204 ASP cc_start: 0.7612 (p0) cc_final: 0.7217 (p0) REVERT: F 209 PHE cc_start: 0.7984 (t80) cc_final: 0.7306 (t80) REVERT: F 216 PHE cc_start: 0.8242 (t80) cc_final: 0.7905 (t80) REVERT: F 219 MET cc_start: 0.8388 (mpp) cc_final: 0.8028 (mmt) REVERT: F 224 PHE cc_start: 0.8664 (m-10) cc_final: 0.8312 (m-10) REVERT: F 234 ILE cc_start: 0.8705 (pt) cc_final: 0.8040 (pt) REVERT: F 235 LYS cc_start: 0.8704 (mmmt) cc_final: 0.8242 (mptt) REVERT: F 238 GLU cc_start: 0.8039 (tp30) cc_final: 0.7051 (tp30) REVERT: F 242 ASN cc_start: 0.8365 (m-40) cc_final: 0.7670 (m-40) REVERT: F 245 ILE cc_start: 0.8533 (mm) cc_final: 0.7750 (mt) REVERT: F 246 GLU cc_start: 0.7816 (pp20) cc_final: 0.7073 (tm-30) REVERT: F 249 MET cc_start: 0.8769 (mtm) cc_final: 0.8272 (mtm) REVERT: F 250 HIS cc_start: 0.8700 (m-70) cc_final: 0.7399 (m90) REVERT: F 259 PRO cc_start: 0.9004 (Cg_exo) cc_final: 0.8500 (Cg_endo) REVERT: F 273 MET cc_start: 0.8082 (tmm) cc_final: 0.7845 (ttp) REVERT: F 274 LYS cc_start: 0.8235 (pttt) cc_final: 0.7842 (ptpp) REVERT: F 286 HIS cc_start: 0.8094 (t-90) cc_final: 0.7533 (t-170) REVERT: F 287 MET cc_start: 0.8174 (ptm) cc_final: 0.7796 (ptm) REVERT: F 288 LEU cc_start: 0.8913 (mt) cc_final: 0.8555 (mt) REVERT: F 295 ASP cc_start: 0.8356 (t0) cc_final: 0.7981 (t0) REVERT: F 302 LEU cc_start: 0.9008 (mt) cc_final: 0.7652 (mt) REVERT: F 303 PHE cc_start: 0.8519 (m-10) cc_final: 0.8128 (m-10) REVERT: F 304 SER cc_start: 0.8306 (p) cc_final: 0.7928 (p) REVERT: F 305 ARG cc_start: 0.8280 (mtm-85) cc_final: 0.7874 (mtm-85) REVERT: F 310 LEU cc_start: 0.9100 (mp) cc_final: 0.8627 (mm) REVERT: F 313 MET cc_start: 0.9114 (ptt) cc_final: 0.8712 (ptt) REVERT: F 314 CYS cc_start: 0.8515 (p) cc_final: 0.8231 (p) REVERT: F 316 CYS cc_start: 0.8749 (p) cc_final: 0.8533 (p) REVERT: F 317 MET cc_start: 0.8456 (ppp) cc_final: 0.8045 (ppp) REVERT: F 320 TYR cc_start: 0.8582 (t80) cc_final: 0.8286 (t80) REVERT: F 322 ARG cc_start: 0.8690 (mtm180) cc_final: 0.8472 (mtt-85) REVERT: F 337 ASN cc_start: 0.8580 (t0) cc_final: 0.8226 (t0) REVERT: F 340 ASP cc_start: 0.8508 (m-30) cc_final: 0.8261 (m-30) REVERT: F 342 ILE cc_start: 0.9348 (tt) cc_final: 0.8987 (pt) REVERT: F 343 GLN cc_start: 0.9270 (mm-40) cc_final: 0.8933 (mm-40) REVERT: F 345 LEU cc_start: 0.9230 (tp) cc_final: 0.8691 (mt) REVERT: F 349 LYS cc_start: 0.8963 (pptt) cc_final: 0.8379 (ptpt) REVERT: F 351 ARG cc_start: 0.8710 (ptm-80) cc_final: 0.8497 (ptm160) REVERT: F 354 ARG cc_start: 0.8753 (ptp-170) cc_final: 0.8233 (ptt-90) REVERT: F 361 ASN cc_start: 0.8565 (m-40) cc_final: 0.7820 (p0) REVERT: F 364 ARG cc_start: 0.8702 (tmm160) cc_final: 0.8347 (tmm160) REVERT: F 366 PHE cc_start: 0.8817 (m-80) cc_final: 0.7771 (m-80) REVERT: F 367 LYS cc_start: 0.9179 (ptmm) cc_final: 0.8787 (pptt) REVERT: F 374 PHE cc_start: 0.8378 (m-10) cc_final: 0.8053 (m-80) REVERT: F 376 TYR cc_start: 0.7805 (t80) cc_final: 0.7106 (t80) REVERT: F 409 GLU cc_start: 0.8106 (tm-30) cc_final: 0.7562 (tm-30) REVERT: F 413 ASP cc_start: 0.8296 (m-30) cc_final: 0.7496 (m-30) REVERT: F 425 LYS cc_start: 0.8248 (tptt) cc_final: 0.8035 (mppt) REVERT: F 433 LYS cc_start: 0.9262 (pttt) cc_final: 0.8921 (pttp) REVERT: F 436 LEU cc_start: 0.9137 (mt) cc_final: 0.8910 (mt) REVERT: F 450 SER cc_start: 0.8673 (t) cc_final: 0.7833 (p) REVERT: F 453 ASN cc_start: 0.8967 (m110) cc_final: 0.8717 (m110) REVERT: F 454 MET cc_start: 0.8529 (ptt) cc_final: 0.7940 (ptp) REVERT: F 467 THR cc_start: 0.7893 (p) cc_final: 0.7358 (p) REVERT: F 473 MET cc_start: 0.7256 (mmm) cc_final: 0.6930 (mmm) REVERT: F 535 PHE cc_start: 0.8523 (t80) cc_final: 0.8161 (t80) REVERT: F 539 TYR cc_start: 0.6369 (t80) cc_final: 0.5639 (t80) REVERT: F 624 GLU cc_start: 0.8178 (tm-30) cc_final: 0.7859 (tm-30) REVERT: F 629 ARG cc_start: 0.8558 (ttm110) cc_final: 0.8169 (ptp-110) REVERT: F 690 GLU cc_start: 0.8428 (tm-30) cc_final: 0.8143 (tm-30) REVERT: F 700 LYS cc_start: 0.8796 (mttm) cc_final: 0.8442 (mtpp) REVERT: F 702 GLU cc_start: 0.8799 (mt-10) cc_final: 0.8264 (mt-10) REVERT: D 32 LEU cc_start: 0.6768 (tp) cc_final: 0.6354 (tp) outliers start: 4 outliers final: 1 residues processed: 931 average time/residue: 0.4450 time to fit residues: 621.0144 Evaluate side-chains 858 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 857 time to evaluate : 2.834 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 112 optimal weight: 1.9990 chunk 301 optimal weight: 2.9990 chunk 66 optimal weight: 5.9990 chunk 196 optimal weight: 1.9990 chunk 82 optimal weight: 3.9990 chunk 334 optimal weight: 0.8980 chunk 277 optimal weight: 1.9990 chunk 154 optimal weight: 7.9990 chunk 27 optimal weight: 1.9990 chunk 110 optimal weight: 0.9980 chunk 175 optimal weight: 1.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 358 ASN G 450 HIS ** G 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 362 ASN C 368 GLN C 379 ASN C 423 GLN ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 28 GLN B 118 GLN B 247 GLN B 316 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 GLN H 410 ASN ** H 552 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 705 GLN ** F 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 281 ASN F 362 ASN ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5658 moved from start: 0.5877 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.075 29211 Z= 0.322 Angle : 0.734 17.328 39405 Z= 0.398 Chirality : 0.045 0.220 4306 Planarity : 0.005 0.061 5063 Dihedral : 5.034 62.304 3863 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 24.70 Ramachandran Plot: Outliers : 0.29 % Allowed : 9.73 % Favored : 89.99 % Rotamer: Outliers : 0.06 % Allowed : 2.56 % Favored : 97.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.45 (0.14), residues: 3475 helix: 0.33 (0.13), residues: 1635 sheet: -0.53 (0.28), residues: 349 loop : -2.63 (0.15), residues: 1491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP D 27 HIS 0.019 0.001 HIS F 490 PHE 0.020 0.002 PHE B 139 TYR 0.021 0.002 TYR F 387 ARG 0.017 0.001 ARG C 688 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 958 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 956 time to evaluate : 3.229 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: 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: 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: E 50 MET cc_start: 0.4964 (ptt) cc_final: 0.4736 (ptt) REVERT: A 19 GLU cc_start: 0.8126 (pp20) cc_final: 0.7703 (pp20) REVERT: A 20 GLN cc_start: 0.8702 (tp40) cc_final: 0.8181 (tp-100) REVERT: A 22 LYS cc_start: 0.8771 (tppt) cc_final: 0.8306 (tppt) REVERT: A 24 PHE cc_start: 0.8224 (m-10) cc_final: 0.7528 (m-10) REVERT: A 32 ASP cc_start: 0.7037 (p0) cc_final: 0.6518 (p0) REVERT: A 33 ILE cc_start: 0.8290 (tp) cc_final: 0.8069 (tp) REVERT: A 37 VAL cc_start: 0.7515 (m) cc_final: 0.7085 (p) REVERT: A 41 GLU cc_start: 0.7527 (tm-30) cc_final: 0.7098 (tm-30) REVERT: A 45 HIS cc_start: 0.7467 (m90) cc_final: 0.6916 (m90) REVERT: A 47 MET cc_start: 0.7601 (ttm) cc_final: 0.7016 (ttt) REVERT: A 69 GLN cc_start: 0.8294 (tt0) cc_final: 0.7894 (tp40) REVERT: A 96 MET cc_start: 0.7592 (pmm) cc_final: 0.7358 (pmm) REVERT: A 105 TYR cc_start: 0.8221 (t80) cc_final: 0.7148 (t80) REVERT: A 109 CYS cc_start: 0.8501 (p) cc_final: 0.8144 (p) REVERT: A 114 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7521 (mm-30) REVERT: A 117 LEU cc_start: 0.8804 (mt) cc_final: 0.8245 (tt) REVERT: A 120 CYS cc_start: 0.8808 (m) cc_final: 0.8229 (p) REVERT: A 121 ARG cc_start: 0.8463 (ttm170) cc_final: 0.8044 (mtm-85) REVERT: A 122 GLU cc_start: 0.8361 (pp20) cc_final: 0.8083 (pp20) REVERT: A 124 LEU cc_start: 0.9112 (mt) cc_final: 0.8512 (pp) REVERT: A 127 LYS cc_start: 0.8772 (mptt) cc_final: 0.8476 (mtpp) REVERT: A 131 GLU cc_start: 0.8901 (pp20) cc_final: 0.8560 (pm20) REVERT: A 133 CYS cc_start: 0.8394 (p) cc_final: 0.7949 (t) REVERT: A 134 VAL cc_start: 0.8577 (t) cc_final: 0.8150 (p) REVERT: A 135 ARG cc_start: 0.8803 (ptm-80) cc_final: 0.8588 (ptt-90) REVERT: A 136 LEU cc_start: 0.8536 (mt) cc_final: 0.8316 (mt) REVERT: A 139 PHE cc_start: 0.8301 (t80) cc_final: 0.7762 (t80) REVERT: A 141 ASP cc_start: 0.8649 (t0) cc_final: 0.8307 (t0) REVERT: A 159 LYS cc_start: 0.9243 (mttt) cc_final: 0.8983 (mttt) REVERT: A 160 PHE cc_start: 0.8310 (t80) cc_final: 0.7967 (t80) REVERT: A 169 PHE cc_start: 0.8819 (t80) cc_final: 0.8431 (t80) REVERT: A 172 LEU cc_start: 0.8052 (mt) cc_final: 0.7717 (mt) REVERT: A 173 SER cc_start: 0.8458 (t) cc_final: 0.8030 (p) REVERT: A 176 LEU cc_start: 0.9100 (mt) cc_final: 0.8728 (mt) REVERT: A 184 ASP cc_start: 0.8381 (p0) cc_final: 0.8140 (p0) REVERT: A 195 ARG cc_start: 0.8721 (tpm170) cc_final: 0.8438 (tpm170) REVERT: A 199 MET cc_start: 0.8941 (mpp) cc_final: 0.8202 (mpp) REVERT: A 203 GLU cc_start: 0.8755 (mt-10) cc_final: 0.8329 (mt-10) REVERT: A 211 GLN cc_start: 0.8443 (pm20) cc_final: 0.7937 (pm20) REVERT: A 212 TYR cc_start: 0.8271 (m-10) cc_final: 0.7709 (m-10) REVERT: A 219 GLN cc_start: 0.8817 (mm-40) cc_final: 0.8599 (mm-40) REVERT: A 268 MET cc_start: 0.4254 (ttt) cc_final: 0.3969 (ttt) REVERT: A 269 MET cc_start: 0.7624 (mtm) cc_final: 0.7275 (mtm) REVERT: A 315 ASP cc_start: 0.8243 (p0) cc_final: 0.7538 (p0) REVERT: A 317 ASP cc_start: 0.7290 (m-30) cc_final: 0.6768 (m-30) REVERT: A 350 PHE cc_start: 0.7461 (t80) cc_final: 0.7087 (t80) REVERT: A 354 ASP cc_start: 0.6970 (t0) cc_final: 0.6046 (t0) REVERT: A 381 TYR cc_start: 0.7004 (m-80) cc_final: 0.6804 (m-80) REVERT: A 430 CYS cc_start: 0.7213 (m) cc_final: 0.6978 (m) REVERT: A 442 TYR cc_start: 0.5935 (t80) cc_final: 0.5135 (t80) REVERT: A 535 CYS cc_start: 0.6049 (m) cc_final: 0.5726 (m) REVERT: A 573 TRP cc_start: 0.5446 (p90) cc_final: 0.3822 (p90) REVERT: G 340 ARG cc_start: 0.5977 (ttm110) cc_final: 0.5762 (mtp85) REVERT: G 466 LEU cc_start: 0.6244 (tp) cc_final: 0.4040 (tp) REVERT: G 487 PHE cc_start: 0.9007 (m-80) cc_final: 0.8605 (m-80) REVERT: G 489 GLU cc_start: 0.8497 (pp20) cc_final: 0.8200 (pp20) REVERT: G 491 ILE cc_start: 0.9184 (mt) cc_final: 0.8969 (mt) REVERT: G 495 GLU cc_start: 0.8661 (pm20) cc_final: 0.8396 (pm20) REVERT: G 532 LYS cc_start: 0.8922 (mmmt) cc_final: 0.8453 (mmmt) REVERT: G 546 GLU cc_start: 0.8149 (mm-30) cc_final: 0.7448 (mt-10) REVERT: C 36 LEU cc_start: 0.9085 (tt) cc_final: 0.8730 (mt) REVERT: C 39 ASN cc_start: 0.8987 (m-40) cc_final: 0.8230 (t0) REVERT: C 42 GLN cc_start: 0.8905 (mt0) cc_final: 0.8696 (mt0) REVERT: C 44 ILE cc_start: 0.9019 (tt) cc_final: 0.8770 (tt) REVERT: C 45 GLN cc_start: 0.8901 (mt0) cc_final: 0.8190 (mm-40) REVERT: C 52 LEU cc_start: 0.8723 (mp) cc_final: 0.8453 (tp) REVERT: C 54 PHE cc_start: 0.7760 (m-10) cc_final: 0.7117 (m-10) REVERT: C 56 GLU cc_start: 0.8594 (mt-10) cc_final: 0.8055 (pt0) REVERT: C 58 TYR cc_start: 0.8424 (t80) cc_final: 0.7793 (t80) REVERT: C 59 ARG cc_start: 0.8355 (ttp80) cc_final: 0.7854 (ttp-110) REVERT: C 60 ASN cc_start: 0.8526 (m110) cc_final: 0.8170 (m110) REVERT: C 64 MET cc_start: 0.8497 (mtp) cc_final: 0.7949 (mtp) REVERT: C 66 LEU cc_start: 0.9078 (tt) cc_final: 0.8825 (tp) REVERT: C 68 LYS cc_start: 0.9075 (mmmt) cc_final: 0.8743 (mmtm) REVERT: C 69 HIS cc_start: 0.8252 (m-70) cc_final: 0.7938 (m-70) REVERT: C 71 GLU cc_start: 0.8517 (pm20) cc_final: 0.8195 (pm20) REVERT: C 72 LYS cc_start: 0.9272 (ptpt) cc_final: 0.8502 (ptpt) REVERT: C 73 LEU cc_start: 0.8972 (tt) cc_final: 0.8725 (tp) REVERT: C 78 ARG cc_start: 0.9069 (ttm110) cc_final: 0.8648 (ttm110) REVERT: C 83 GLU cc_start: 0.8503 (tm-30) cc_final: 0.8192 (tp30) REVERT: C 88 LYS cc_start: 0.9142 (mptt) cc_final: 0.8699 (mmmt) REVERT: C 111 ASP cc_start: 0.8920 (m-30) cc_final: 0.8704 (m-30) REVERT: C 113 GLN cc_start: 0.8742 (tt0) cc_final: 0.8390 (tt0) REVERT: C 116 MET cc_start: 0.7891 (ptm) cc_final: 0.7396 (ptm) REVERT: C 124 MET cc_start: 0.7680 (ppp) cc_final: 0.6761 (ppp) REVERT: C 125 TYR cc_start: 0.7707 (t80) cc_final: 0.7332 (t80) REVERT: C 128 ARG cc_start: 0.8644 (mmt90) cc_final: 0.7493 (mmt90) REVERT: C 137 GLU cc_start: 0.7999 (pm20) cc_final: 0.7750 (pm20) REVERT: C 140 TYR cc_start: 0.8876 (t80) cc_final: 0.8526 (t80) REVERT: C 141 ASN cc_start: 0.8246 (m110) cc_final: 0.8044 (m110) REVERT: C 149 ASP cc_start: 0.8757 (m-30) cc_final: 0.8454 (m-30) REVERT: C 150 GLN cc_start: 0.8363 (tm-30) cc_final: 0.7662 (tm-30) REVERT: C 154 TYR cc_start: 0.8252 (t80) cc_final: 0.7713 (t80) REVERT: C 162 ARG cc_start: 0.9052 (ptm160) cc_final: 0.8213 (ttp80) REVERT: C 163 GLN cc_start: 0.9126 (mm-40) cc_final: 0.8486 (mm-40) REVERT: C 165 LEU cc_start: 0.9244 (mt) cc_final: 0.8962 (pp) REVERT: C 167 ASP cc_start: 0.8580 (t70) cc_final: 0.7346 (m-30) REVERT: C 168 MET cc_start: 0.8921 (ptp) cc_final: 0.8161 (ptp) REVERT: C 169 ILE cc_start: 0.9298 (tt) cc_final: 0.8299 (tt) REVERT: C 171 ARG cc_start: 0.9077 (ptm160) cc_final: 0.8680 (ptt-90) REVERT: C 172 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7472 (mm-30) REVERT: C 185 ASN cc_start: 0.8515 (t0) cc_final: 0.7654 (t0) REVERT: C 188 GLN cc_start: 0.8556 (pt0) cc_final: 0.8057 (pp30) REVERT: C 190 LEU cc_start: 0.8978 (mt) cc_final: 0.8703 (mt) REVERT: C 191 MET cc_start: 0.8566 (ppp) cc_final: 0.8130 (ppp) REVERT: C 198 ARG cc_start: 0.7780 (ptm160) cc_final: 0.7143 (ptm160) REVERT: C 202 GLU cc_start: 0.8565 (mm-30) cc_final: 0.7612 (mp0) REVERT: C 205 PHE cc_start: 0.8678 (t80) cc_final: 0.8345 (t80) REVERT: C 206 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8398 (mt-10) REVERT: C 217 PHE cc_start: 0.8549 (m-10) cc_final: 0.7916 (m-80) REVERT: C 219 MET cc_start: 0.8590 (mmp) cc_final: 0.8223 (mmp) REVERT: C 220 GLU cc_start: 0.8849 (pt0) cc_final: 0.8079 (pp20) REVERT: C 224 PHE cc_start: 0.8353 (m-10) cc_final: 0.7848 (m-10) REVERT: C 235 LYS cc_start: 0.9159 (ptpp) cc_final: 0.8927 (pttm) REVERT: C 238 GLU cc_start: 0.8749 (tp30) cc_final: 0.8494 (tp30) REVERT: C 243 GLU cc_start: 0.8552 (mt-10) cc_final: 0.7810 (mm-30) REVERT: C 244 GLU cc_start: 0.8976 (mm-30) cc_final: 0.8589 (mm-30) REVERT: C 246 GLU cc_start: 0.8905 (tm-30) cc_final: 0.8296 (tm-30) REVERT: C 250 HIS cc_start: 0.9065 (m90) cc_final: 0.8793 (m90) REVERT: C 253 ASP cc_start: 0.9120 (t70) cc_final: 0.8842 (t70) REVERT: C 255 SER cc_start: 0.8787 (m) cc_final: 0.8418 (t) REVERT: C 257 GLU cc_start: 0.7936 (tm-30) cc_final: 0.7629 (tm-30) REVERT: C 262 LYS cc_start: 0.8842 (tmmt) cc_final: 0.8500 (ptpt) REVERT: C 270 SER cc_start: 0.9026 (m) cc_final: 0.8815 (m) REVERT: C 271 LYS cc_start: 0.9034 (tmtt) cc_final: 0.8757 (tmtt) REVERT: C 272 HIS cc_start: 0.9069 (m-70) cc_final: 0.8721 (m-70) REVERT: C 286 HIS cc_start: 0.8437 (t-90) cc_final: 0.7936 (t-170) REVERT: C 289 LYS cc_start: 0.9372 (ptpt) cc_final: 0.9154 (pttm) REVERT: C 295 ASP cc_start: 0.8479 (t0) cc_final: 0.7577 (t0) REVERT: C 299 MET cc_start: 0.9252 (mmp) cc_final: 0.8911 (mmm) REVERT: C 301 LYS cc_start: 0.8769 (pttm) cc_final: 0.8432 (pptt) REVERT: C 303 PHE cc_start: 0.9154 (m-80) cc_final: 0.8419 (m-80) REVERT: C 313 MET cc_start: 0.8645 (ptm) cc_final: 0.8217 (tmm) REVERT: C 317 MET cc_start: 0.8797 (ppp) cc_final: 0.8577 (ppp) REVERT: C 321 LEU cc_start: 0.8685 (tp) cc_final: 0.8199 (tp) REVERT: C 340 ASP cc_start: 0.8264 (m-30) cc_final: 0.8043 (m-30) REVERT: C 349 LYS cc_start: 0.9594 (pptt) cc_final: 0.9144 (pptt) REVERT: C 351 ARG cc_start: 0.8809 (mtm-85) cc_final: 0.8541 (ptp-170) REVERT: C 354 ARG cc_start: 0.8990 (ptt-90) cc_final: 0.8282 (ppt170) REVERT: C 355 PHE cc_start: 0.9101 (m-10) cc_final: 0.8668 (m-10) REVERT: C 356 LEU cc_start: 0.9390 (tt) cc_final: 0.8955 (tp) REVERT: C 364 ARG cc_start: 0.8285 (mmp80) cc_final: 0.7674 (mmp80) REVERT: C 365 LEU cc_start: 0.9327 (tp) cc_final: 0.9095 (tp) REVERT: C 367 LYS cc_start: 0.8929 (tmtt) cc_final: 0.8411 (tptp) REVERT: C 368 GLN cc_start: 0.9143 (pt0) cc_final: 0.8729 (pp30) REVERT: C 370 ILE cc_start: 0.9340 (pt) cc_final: 0.8901 (pt) REVERT: C 373 ASP cc_start: 0.8150 (t70) cc_final: 0.7735 (t0) REVERT: C 374 PHE cc_start: 0.8676 (m-10) cc_final: 0.7993 (m-80) REVERT: C 390 LEU cc_start: 0.8722 (mt) cc_final: 0.8519 (mt) REVERT: C 411 ILE cc_start: 0.8657 (tt) cc_final: 0.8199 (pt) REVERT: C 413 ASP cc_start: 0.8044 (m-30) cc_final: 0.7209 (m-30) REVERT: C 414 LYS cc_start: 0.8506 (ptpp) cc_final: 0.8085 (pttm) REVERT: C 416 MET cc_start: 0.7562 (ppp) cc_final: 0.7229 (ppp) REVERT: C 420 ARG cc_start: 0.7911 (tpp80) cc_final: 0.7627 (tpp80) REVERT: C 430 ARG cc_start: 0.8756 (tpp-160) cc_final: 0.8456 (tpm170) REVERT: C 434 GLN cc_start: 0.8294 (mt0) cc_final: 0.7581 (mt0) REVERT: C 450 SER cc_start: 0.7430 (t) cc_final: 0.7042 (p) REVERT: C 484 MET cc_start: 0.6237 (ttt) cc_final: 0.5967 (ttt) REVERT: C 529 ARG cc_start: 0.8805 (tpp-160) cc_final: 0.8420 (tpp-160) REVERT: C 532 PHE cc_start: 0.8125 (t80) cc_final: 0.7901 (t80) REVERT: C 625 ARG cc_start: 0.7891 (tmt-80) cc_final: 0.7439 (tpt90) REVERT: C 692 ARG cc_start: 0.8155 (tpp-160) cc_final: 0.7413 (tpp-160) REVERT: C 696 ASP cc_start: 0.8798 (m-30) cc_final: 0.7689 (m-30) REVERT: C 734 PHE cc_start: 0.7701 (p90) cc_final: 0.6445 (p90) REVERT: B 20 GLN cc_start: 0.8829 (tp-100) cc_final: 0.8469 (tp40) REVERT: B 21 LEU cc_start: 0.9048 (tp) cc_final: 0.8678 (mt) REVERT: B 22 LYS cc_start: 0.8841 (tppt) cc_final: 0.8133 (tppt) REVERT: B 25 TYR cc_start: 0.8805 (t80) cc_final: 0.8478 (t80) REVERT: B 26 GLU cc_start: 0.8614 (mt-10) cc_final: 0.8265 (mt-10) REVERT: B 28 GLN cc_start: 0.8558 (tm130) cc_final: 0.8162 (tt0) REVERT: B 30 PHE cc_start: 0.8347 (m-80) cc_final: 0.7816 (m-80) REVERT: B 32 ASP cc_start: 0.7689 (p0) cc_final: 0.7398 (p0) REVERT: B 38 GLU cc_start: 0.7893 (pm20) cc_final: 0.7689 (pm20) REVERT: B 45 HIS cc_start: 0.6622 (m170) cc_final: 0.6138 (m170) REVERT: B 49 LEU cc_start: 0.8101 (mt) cc_final: 0.7699 (mt) REVERT: B 52 CYS cc_start: 0.8086 (t) cc_final: 0.7626 (p) REVERT: B 55 TYR cc_start: 0.8559 (t80) cc_final: 0.8024 (t80) REVERT: B 57 ARG cc_start: 0.8747 (ttm170) cc_final: 0.7680 (ttm-80) REVERT: B 71 HIS cc_start: 0.8365 (m-70) cc_final: 0.8145 (m-70) REVERT: B 73 HIS cc_start: 0.7628 (m90) cc_final: 0.7326 (m90) REVERT: B 75 ARG cc_start: 0.8642 (mmt90) cc_final: 0.7963 (mmt90) REVERT: B 76 ASN cc_start: 0.8627 (m110) cc_final: 0.8367 (m-40) REVERT: B 96 MET cc_start: 0.7536 (pmm) cc_final: 0.7031 (pmm) REVERT: B 103 GLN cc_start: 0.8353 (tp40) cc_final: 0.8103 (tp40) REVERT: B 104 LEU cc_start: 0.8761 (tp) cc_final: 0.8391 (tp) REVERT: B 107 THR cc_start: 0.8888 (m) cc_final: 0.8534 (p) REVERT: B 114 GLU cc_start: 0.7647 (mp0) cc_final: 0.7406 (mp0) REVERT: B 117 LEU cc_start: 0.8663 (mt) cc_final: 0.8093 (tp) REVERT: B 118 GLN cc_start: 0.8715 (OUTLIER) cc_final: 0.8209 (pp30) REVERT: B 120 CYS cc_start: 0.8545 (m) cc_final: 0.7947 (m) REVERT: B 121 ARG cc_start: 0.8036 (mtm110) cc_final: 0.7071 (mtm-85) REVERT: B 123 TYR cc_start: 0.8592 (t80) cc_final: 0.8157 (t80) REVERT: B 124 LEU cc_start: 0.8667 (mt) cc_final: 0.8099 (mt) REVERT: B 127 LYS cc_start: 0.9001 (mmtt) cc_final: 0.8608 (mmtt) REVERT: B 136 LEU cc_start: 0.8406 (mt) cc_final: 0.8082 (mt) REVERT: B 141 ASP cc_start: 0.8431 (t70) cc_final: 0.8211 (t0) REVERT: B 146 GLU cc_start: 0.7857 (pm20) cc_final: 0.7335 (pm20) REVERT: B 149 LYS cc_start: 0.8628 (tttt) cc_final: 0.8064 (tttt) REVERT: B 150 GLN cc_start: 0.8726 (mm110) cc_final: 0.8409 (mm110) REVERT: B 153 LYS cc_start: 0.8961 (tttt) cc_final: 0.8485 (tptt) REVERT: B 155 MET cc_start: 0.8174 (tpp) cc_final: 0.7858 (tpp) REVERT: B 158 HIS cc_start: 0.7865 (t-90) cc_final: 0.7494 (t-90) REVERT: B 169 PHE cc_start: 0.8986 (t80) cc_final: 0.8408 (t80) REVERT: B 171 GLN cc_start: 0.8927 (pt0) cc_final: 0.8548 (pp30) REVERT: B 174 HIS cc_start: 0.8858 (t-90) cc_final: 0.8554 (t-90) REVERT: B 178 ILE cc_start: 0.8581 (pt) cc_final: 0.8363 (pt) REVERT: B 184 ASP cc_start: 0.7535 (p0) cc_final: 0.7131 (t0) REVERT: B 212 TYR cc_start: 0.8054 (m-10) cc_final: 0.7781 (m-10) REVERT: B 237 LEU cc_start: 0.8209 (mt) cc_final: 0.8006 (mp) REVERT: B 253 MET cc_start: 0.5047 (tpp) cc_final: 0.4493 (tpt) REVERT: B 256 PHE cc_start: 0.7371 (t80) cc_final: 0.7156 (t80) REVERT: B 260 ARG cc_start: 0.4658 (mpt180) cc_final: 0.3128 (mmt-90) REVERT: B 291 GLN cc_start: 0.8578 (mp10) cc_final: 0.8376 (mp10) REVERT: B 295 VAL cc_start: 0.8229 (t) cc_final: 0.8021 (t) REVERT: B 353 PHE cc_start: 0.8606 (t80) cc_final: 0.7971 (t80) REVERT: B 357 GLN cc_start: 0.7562 (mp10) cc_final: 0.7322 (mp10) REVERT: B 361 PHE cc_start: 0.7636 (m-10) cc_final: 0.7165 (m-10) REVERT: B 375 LEU cc_start: 0.8575 (mt) cc_final: 0.8232 (mt) REVERT: B 507 ASN cc_start: 0.7277 (m-40) cc_final: 0.6806 (t0) REVERT: H 470 TYR cc_start: 0.8431 (t80) cc_final: 0.8170 (t80) REVERT: H 480 LYS cc_start: 0.8607 (mttp) cc_final: 0.7297 (tptp) REVERT: H 484 ILE cc_start: 0.8990 (tp) cc_final: 0.8314 (tp) REVERT: H 487 PHE cc_start: 0.8990 (m-10) cc_final: 0.8362 (m-10) REVERT: H 490 THR cc_start: 0.8510 (p) cc_final: 0.8046 (p) REVERT: H 494 PHE cc_start: 0.8874 (m-10) cc_final: 0.8539 (m-10) REVERT: H 496 GLU cc_start: 0.7792 (tm-30) cc_final: 0.7320 (tm-30) REVERT: H 537 GLU cc_start: 0.8521 (pt0) cc_final: 0.7688 (tm-30) REVERT: H 545 LEU cc_start: 0.8857 (mm) cc_final: 0.8610 (mm) REVERT: H 546 GLU cc_start: 0.8920 (mm-30) cc_final: 0.8360 (mp0) REVERT: H 549 LEU cc_start: 0.8854 (mt) cc_final: 0.8564 (mt) REVERT: H 551 LYS cc_start: 0.8562 (pptt) cc_final: 0.8157 (pttt) REVERT: F 38 LYS cc_start: 0.8247 (mtmt) cc_final: 0.7475 (mttp) REVERT: F 39 ASN cc_start: 0.8215 (m-40) cc_final: 0.7862 (m-40) REVERT: F 42 GLN cc_start: 0.8559 (mt0) cc_final: 0.8131 (mt0) REVERT: F 44 ILE cc_start: 0.8958 (tt) cc_final: 0.8702 (pt) REVERT: F 45 GLN cc_start: 0.8765 (mm110) cc_final: 0.8271 (mt0) REVERT: F 46 ARG cc_start: 0.8486 (mtt180) cc_final: 0.7755 (mtm-85) REVERT: F 47 LYS cc_start: 0.8774 (mmmt) cc_final: 0.8412 (tptp) REVERT: F 54 PHE cc_start: 0.7835 (m-10) cc_final: 0.7573 (m-10) REVERT: F 56 GLU cc_start: 0.8123 (pt0) cc_final: 0.7543 (pp20) REVERT: F 57 LEU cc_start: 0.8704 (mt) cc_final: 0.7831 (mt) REVERT: F 59 ARG cc_start: 0.8648 (mtp180) cc_final: 0.8358 (mtp180) REVERT: F 64 MET cc_start: 0.8526 (mtt) cc_final: 0.8252 (mtt) REVERT: F 68 LYS cc_start: 0.8907 (mmtm) cc_final: 0.8670 (mmtp) REVERT: F 69 HIS cc_start: 0.8576 (m90) cc_final: 0.7943 (m90) REVERT: F 72 LYS cc_start: 0.8995 (tmmt) cc_final: 0.8477 (tmmt) REVERT: F 73 LEU cc_start: 0.8619 (tp) cc_final: 0.8315 (tp) REVERT: F 77 LEU cc_start: 0.9132 (tp) cc_final: 0.8874 (tp) REVERT: F 79 GLU cc_start: 0.8675 (tm-30) cc_final: 0.8248 (tm-30) REVERT: F 80 VAL cc_start: 0.9029 (t) cc_final: 0.8824 (p) REVERT: F 89 VAL cc_start: 0.7714 (m) cc_final: 0.7468 (p) REVERT: F 111 ASP cc_start: 0.8493 (m-30) cc_final: 0.8172 (m-30) REVERT: F 116 MET cc_start: 0.7946 (ptm) cc_final: 0.7488 (ptm) REVERT: F 121 ASP cc_start: 0.8614 (m-30) cc_final: 0.8287 (m-30) REVERT: F 126 MET cc_start: 0.8141 (ttp) cc_final: 0.7624 (ttp) REVERT: F 128 ARG cc_start: 0.7856 (mmm160) cc_final: 0.7492 (tpp80) REVERT: F 133 GLN cc_start: 0.8943 (tt0) cc_final: 0.8670 (tt0) REVERT: F 154 TYR cc_start: 0.7715 (t80) cc_final: 0.7056 (t80) REVERT: F 163 GLN cc_start: 0.8705 (mm-40) cc_final: 0.8285 (pp30) REVERT: F 165 LEU cc_start: 0.9009 (mt) cc_final: 0.8587 (pp) REVERT: F 171 ARG cc_start: 0.8606 (ptm160) cc_final: 0.8209 (ptm160) REVERT: F 173 ARG cc_start: 0.8726 (mtt180) cc_final: 0.8339 (tpp-160) REVERT: F 180 ARG cc_start: 0.8595 (ptp-110) cc_final: 0.8146 (mtp180) REVERT: F 190 LEU cc_start: 0.8674 (mt) cc_final: 0.8467 (tt) REVERT: F 199 SER cc_start: 0.8679 (m) cc_final: 0.8204 (p) REVERT: F 201 TYR cc_start: 0.8541 (t80) cc_final: 0.7634 (t80) REVERT: F 202 GLU cc_start: 0.8287 (mm-30) cc_final: 0.7281 (mm-30) REVERT: F 203 GLU cc_start: 0.7942 (pp20) cc_final: 0.7525 (pp20) REVERT: F 204 ASP cc_start: 0.7668 (p0) cc_final: 0.7263 (p0) REVERT: F 209 PHE cc_start: 0.8085 (t80) cc_final: 0.7344 (t80) REVERT: F 216 PHE cc_start: 0.8327 (t80) cc_final: 0.7934 (t80) REVERT: F 222 GLN cc_start: 0.8476 (pp30) cc_final: 0.8168 (pp30) REVERT: F 224 PHE cc_start: 0.8697 (m-10) cc_final: 0.8298 (m-10) REVERT: F 234 ILE cc_start: 0.8797 (pt) cc_final: 0.8579 (pt) REVERT: F 238 GLU cc_start: 0.8129 (tp30) cc_final: 0.7194 (tp30) REVERT: F 242 ASN cc_start: 0.8469 (m-40) cc_final: 0.7736 (m-40) REVERT: F 245 ILE cc_start: 0.8419 (mm) cc_final: 0.8100 (mt) REVERT: F 246 GLU cc_start: 0.8006 (pp20) cc_final: 0.7485 (pp20) REVERT: F 250 HIS cc_start: 0.8767 (m-70) cc_final: 0.8110 (m90) REVERT: F 259 PRO cc_start: 0.9028 (Cg_exo) cc_final: 0.8508 (Cg_endo) REVERT: F 264 VAL cc_start: 0.9246 (p) cc_final: 0.9041 (m) REVERT: F 265 GLU cc_start: 0.8485 (tt0) cc_final: 0.8073 (tt0) REVERT: F 273 MET cc_start: 0.8230 (tmm) cc_final: 0.8004 (ttp) REVERT: F 274 LYS cc_start: 0.8302 (pttt) cc_final: 0.8067 (pttm) REVERT: F 286 HIS cc_start: 0.8112 (t-90) cc_final: 0.7564 (t70) REVERT: F 287 MET cc_start: 0.8389 (ptm) cc_final: 0.7781 (ptm) REVERT: F 288 LEU cc_start: 0.8941 (mt) cc_final: 0.8652 (mt) REVERT: F 290 ASN cc_start: 0.8873 (m110) cc_final: 0.8353 (m110) REVERT: F 294 GLU cc_start: 0.8108 (pm20) cc_final: 0.7897 (pm20) REVERT: F 295 ASP cc_start: 0.8326 (t0) cc_final: 0.8103 (t0) REVERT: F 298 CYS cc_start: 0.8728 (t) cc_final: 0.8442 (t) REVERT: F 299 MET cc_start: 0.9026 (mmp) cc_final: 0.8385 (mmm) REVERT: F 302 LEU cc_start: 0.9068 (mt) cc_final: 0.7709 (mt) REVERT: F 303 PHE cc_start: 0.8825 (m-10) cc_final: 0.8203 (m-10) REVERT: F 305 ARG cc_start: 0.8502 (mtm-85) cc_final: 0.8055 (mtm-85) REVERT: F 310 LEU cc_start: 0.9188 (mp) cc_final: 0.8832 (mm) REVERT: F 313 MET cc_start: 0.9241 (ptt) cc_final: 0.8747 (ptt) REVERT: F 314 CYS cc_start: 0.8699 (p) cc_final: 0.7475 (p) REVERT: F 317 MET cc_start: 0.8609 (ppp) cc_final: 0.8237 (ppp) REVERT: F 320 TYR cc_start: 0.8612 (t80) cc_final: 0.8364 (t80) REVERT: F 322 ARG cc_start: 0.8704 (mtm180) cc_final: 0.8394 (mtt-85) REVERT: F 326 LYS cc_start: 0.9174 (mptt) cc_final: 0.8370 (mmtm) REVERT: F 328 LEU cc_start: 0.9016 (tp) cc_final: 0.8732 (tp) REVERT: F 337 ASN cc_start: 0.8559 (t0) cc_final: 0.8133 (t0) REVERT: F 340 ASP cc_start: 0.8494 (m-30) cc_final: 0.8067 (m-30) REVERT: F 342 ILE cc_start: 0.9392 (tt) cc_final: 0.9153 (pt) REVERT: F 343 GLN cc_start: 0.9315 (mm-40) cc_final: 0.8981 (mm-40) REVERT: F 347 ASP cc_start: 0.8606 (m-30) cc_final: 0.8298 (m-30) REVERT: F 349 LYS cc_start: 0.9028 (pptt) cc_final: 0.8444 (ptmm) REVERT: F 351 ARG cc_start: 0.8803 (ptm-80) cc_final: 0.8388 (ptm160) REVERT: F 354 ARG cc_start: 0.8818 (ptp-170) cc_final: 0.8319 (ptt-90) REVERT: F 361 ASN cc_start: 0.8628 (m-40) cc_final: 0.7997 (p0) REVERT: F 366 PHE cc_start: 0.8939 (m-80) cc_final: 0.7864 (m-80) REVERT: F 367 LYS cc_start: 0.9222 (ptmm) cc_final: 0.8836 (pptt) REVERT: F 374 PHE cc_start: 0.8558 (m-10) cc_final: 0.8230 (m-80) REVERT: F 376 TYR cc_start: 0.7855 (t80) cc_final: 0.7201 (t80) REVERT: F 383 ARG cc_start: 0.6560 (ttp-110) cc_final: 0.6294 (ttp-170) REVERT: F 409 GLU cc_start: 0.8149 (tm-30) cc_final: 0.7640 (tm-30) REVERT: F 413 ASP cc_start: 0.8393 (m-30) cc_final: 0.7447 (m-30) REVERT: F 429 GLU cc_start: 0.8194 (pp20) cc_final: 0.7966 (pp20) REVERT: F 433 LYS cc_start: 0.9200 (pttt) cc_final: 0.8857 (pttm) REVERT: F 436 LEU cc_start: 0.9220 (mt) cc_final: 0.8975 (mt) REVERT: F 450 SER cc_start: 0.8754 (t) cc_final: 0.7897 (p) REVERT: F 453 ASN cc_start: 0.9056 (m110) cc_final: 0.8822 (m110) REVERT: F 454 MET cc_start: 0.8732 (ptt) cc_final: 0.8160 (ptp) REVERT: F 473 MET cc_start: 0.7228 (mmm) cc_final: 0.7002 (mmt) REVERT: F 535 PHE cc_start: 0.8624 (t80) cc_final: 0.8218 (t80) REVERT: F 539 TYR cc_start: 0.6485 (t80) cc_final: 0.5769 (t80) REVERT: F 624 GLU cc_start: 0.8302 (tm-30) cc_final: 0.7968 (tm-30) REVERT: F 690 GLU cc_start: 0.8533 (tm-30) cc_final: 0.8264 (tm-30) REVERT: F 696 ASP cc_start: 0.8879 (t70) cc_final: 0.8595 (t0) REVERT: F 699 ARG cc_start: 0.8615 (mtp85) cc_final: 0.7983 (mtp85) REVERT: F 700 LYS cc_start: 0.8903 (mttm) cc_final: 0.8522 (mtpp) REVERT: F 702 GLU cc_start: 0.8914 (mt-10) cc_final: 0.8389 (mt-10) REVERT: F 735 LEU cc_start: 0.7721 (tp) cc_final: 0.7264 (tp) REVERT: D 32 LEU cc_start: 0.7320 (tp) cc_final: 0.6940 (tp) outliers start: 2 outliers final: 1 residues processed: 957 average time/residue: 0.4435 time to fit residues: 639.2041 Evaluate side-chains 879 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 877 time to evaluate : 3.505 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 322 optimal weight: 0.0470 chunk 37 optimal weight: 0.6980 chunk 190 optimal weight: 0.7980 chunk 244 optimal weight: 4.9990 chunk 189 optimal weight: 0.8980 chunk 281 optimal weight: 1.9990 chunk 186 optimal weight: 0.9980 chunk 333 optimal weight: 6.9990 chunk 208 optimal weight: 2.9990 chunk 203 optimal weight: 0.6980 chunk 153 optimal weight: 1.9990 overall best weight: 0.6278 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 205 ASN A 306 HIS ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 358 ASN A 566 HIS ** G 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 368 GLN ** C 379 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 632 GLN ** C 662 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 28 GLN ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 83 GLN B 278 ASN B 356 GLN ** F 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5554 moved from start: 0.5987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 29211 Z= 0.203 Angle : 0.680 13.580 39405 Z= 0.359 Chirality : 0.045 0.271 4306 Planarity : 0.004 0.060 5063 Dihedral : 4.880 62.037 3863 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 19.98 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.63 % Favored : 91.08 % Rotamer: Outliers : 0.00 % Allowed : 1.48 % Favored : 98.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.29 (0.14), residues: 3475 helix: 0.53 (0.13), residues: 1640 sheet: -0.43 (0.28), residues: 337 loop : -2.64 (0.15), residues: 1498 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP C 34 HIS 0.016 0.001 HIS F 490 PHE 0.029 0.002 PHE C 428 TYR 0.023 0.002 TYR C 320 ARG 0.010 0.001 ARG A 154 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 935 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 935 time to evaluate : 3.466 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 28 ASN cc_start: 0.7117 (t0) cc_final: 0.6410 (m-40) REVERT: E 50 MET cc_start: 0.4824 (ptt) cc_final: 0.4623 (ptt) REVERT: A 12 GLU cc_start: 0.8330 (mp0) cc_final: 0.7934 (mp0) REVERT: A 20 GLN cc_start: 0.8743 (tp40) cc_final: 0.8214 (tp-100) REVERT: A 22 LYS cc_start: 0.8650 (tppt) cc_final: 0.8205 (tppt) REVERT: A 33 ILE cc_start: 0.8216 (tp) cc_final: 0.7994 (tp) REVERT: A 37 VAL cc_start: 0.7529 (m) cc_final: 0.7186 (p) REVERT: A 42 PHE cc_start: 0.7899 (m-80) cc_final: 0.7667 (m-80) REVERT: A 47 MET cc_start: 0.7557 (ttm) cc_final: 0.7114 (ttt) REVERT: A 57 ARG cc_start: 0.8224 (ttp-170) cc_final: 0.7989 (ttp80) REVERT: A 83 GLN cc_start: 0.8685 (tp40) cc_final: 0.8314 (tp-100) REVERT: A 85 ILE cc_start: 0.8822 (mm) cc_final: 0.8605 (mm) REVERT: A 96 MET cc_start: 0.7508 (pmm) cc_final: 0.7223 (pmm) REVERT: A 105 TYR cc_start: 0.8176 (t80) cc_final: 0.7180 (t80) REVERT: A 109 CYS cc_start: 0.8292 (p) cc_final: 0.8055 (p) REVERT: A 117 LEU cc_start: 0.8672 (mt) cc_final: 0.8199 (tt) REVERT: A 118 GLN cc_start: 0.8570 (pp30) cc_final: 0.8313 (pp30) REVERT: A 119 ARG cc_start: 0.8400 (mtt180) cc_final: 0.7713 (tpp80) REVERT: A 120 CYS cc_start: 0.8914 (m) cc_final: 0.8303 (p) REVERT: A 121 ARG cc_start: 0.8296 (ttm170) cc_final: 0.7908 (ttm-80) REVERT: A 122 GLU cc_start: 0.8355 (pp20) cc_final: 0.8090 (pp20) REVERT: A 124 LEU cc_start: 0.9051 (mt) cc_final: 0.8361 (pp) REVERT: A 131 GLU cc_start: 0.8918 (pp20) cc_final: 0.8561 (pm20) REVERT: A 133 CYS cc_start: 0.8407 (p) cc_final: 0.7642 (t) REVERT: A 134 VAL cc_start: 0.8545 (t) cc_final: 0.8125 (p) REVERT: A 139 PHE cc_start: 0.8249 (t80) cc_final: 0.7724 (t80) REVERT: A 141 ASP cc_start: 0.8536 (t0) cc_final: 0.8221 (t0) REVERT: A 147 GLU cc_start: 0.8137 (pm20) cc_final: 0.7597 (pm20) REVERT: A 155 MET cc_start: 0.7995 (tpp) cc_final: 0.7539 (tpp) REVERT: A 157 GLU cc_start: 0.8254 (pt0) cc_final: 0.7883 (mm-30) REVERT: A 159 LYS cc_start: 0.9166 (mttt) cc_final: 0.8555 (mmmm) REVERT: A 160 PHE cc_start: 0.8245 (t80) cc_final: 0.7676 (t80) REVERT: A 169 PHE cc_start: 0.8777 (t80) cc_final: 0.8400 (t80) REVERT: A 172 LEU cc_start: 0.8022 (mt) cc_final: 0.7712 (mt) REVERT: A 173 SER cc_start: 0.8441 (t) cc_final: 0.8054 (p) REVERT: A 176 LEU cc_start: 0.9051 (mt) cc_final: 0.8739 (mt) REVERT: A 180 ILE cc_start: 0.9233 (mt) cc_final: 0.8792 (mm) REVERT: A 181 LEU cc_start: 0.9140 (mt) cc_final: 0.8829 (mt) REVERT: A 190 LYS cc_start: 0.8001 (pttp) cc_final: 0.7582 (pttm) REVERT: A 203 GLU cc_start: 0.8697 (mt-10) cc_final: 0.8201 (mt-10) REVERT: A 211 GLN cc_start: 0.8014 (pm20) cc_final: 0.7522 (pm20) REVERT: A 219 GLN cc_start: 0.8762 (mm-40) cc_final: 0.8390 (mm-40) REVERT: A 268 MET cc_start: 0.4006 (ttt) cc_final: 0.3693 (ttt) REVERT: A 315 ASP cc_start: 0.8247 (p0) cc_final: 0.7440 (p0) REVERT: A 317 ASP cc_start: 0.7064 (m-30) cc_final: 0.6624 (m-30) REVERT: A 350 PHE cc_start: 0.7465 (t80) cc_final: 0.7129 (t80) REVERT: A 361 PHE cc_start: 0.7404 (m-80) cc_final: 0.6786 (m-80) REVERT: A 366 MET cc_start: 0.8858 (ptp) cc_final: 0.8037 (ptt) REVERT: A 430 CYS cc_start: 0.7511 (m) cc_final: 0.7283 (m) REVERT: A 443 PHE cc_start: 0.7093 (t80) cc_final: 0.6808 (t80) REVERT: A 511 MET cc_start: 0.0508 (mmp) cc_final: 0.0060 (mmp) REVERT: A 573 TRP cc_start: 0.5285 (p90) cc_final: 0.3641 (p90) REVERT: A 587 TYR cc_start: 0.7452 (m-80) cc_final: 0.6926 (m-80) REVERT: G 340 ARG cc_start: 0.5943 (ttm110) cc_final: 0.5710 (mtp85) REVERT: G 403 GLU cc_start: 0.6083 (tp30) cc_final: 0.5346 (mm-30) REVERT: G 487 PHE cc_start: 0.8967 (m-80) cc_final: 0.8579 (m-80) REVERT: G 489 GLU cc_start: 0.8492 (pp20) cc_final: 0.8191 (pp20) REVERT: G 491 ILE cc_start: 0.9156 (mt) cc_final: 0.8942 (mt) REVERT: G 494 PHE cc_start: 0.8718 (m-10) cc_final: 0.8447 (m-10) REVERT: G 496 GLU cc_start: 0.8547 (pm20) cc_final: 0.8199 (pm20) REVERT: G 532 LYS cc_start: 0.8875 (mmmt) cc_final: 0.8388 (mmmt) REVERT: G 546 GLU cc_start: 0.8071 (mm-30) cc_final: 0.7410 (mt-10) REVERT: C 39 ASN cc_start: 0.8923 (m-40) cc_final: 0.8283 (t0) REVERT: C 45 GLN cc_start: 0.8783 (mt0) cc_final: 0.8420 (mm-40) REVERT: C 47 LYS cc_start: 0.8793 (mppt) cc_final: 0.8573 (mmtm) REVERT: C 52 LEU cc_start: 0.8715 (mp) cc_final: 0.8497 (mm) REVERT: C 54 PHE cc_start: 0.7754 (m-10) cc_final: 0.7295 (m-10) REVERT: C 55 GLU cc_start: 0.8298 (mp0) cc_final: 0.7457 (pm20) REVERT: C 56 GLU cc_start: 0.8581 (mt-10) cc_final: 0.7931 (pt0) REVERT: C 58 TYR cc_start: 0.8282 (t80) cc_final: 0.7754 (t80) REVERT: C 59 ARG cc_start: 0.8321 (ttp80) cc_final: 0.7862 (ttp-110) REVERT: C 60 ASN cc_start: 0.8465 (m110) cc_final: 0.8183 (m110) REVERT: C 62 TYR cc_start: 0.8502 (t80) cc_final: 0.8062 (t80) REVERT: C 64 MET cc_start: 0.8389 (mtp) cc_final: 0.7880 (mtp) REVERT: C 66 LEU cc_start: 0.9014 (tt) cc_final: 0.8810 (tt) REVERT: C 68 LYS cc_start: 0.9084 (mmmt) cc_final: 0.8739 (mmtm) REVERT: C 69 HIS cc_start: 0.8280 (m-70) cc_final: 0.8074 (m-70) REVERT: C 71 GLU cc_start: 0.8151 (pm20) cc_final: 0.7879 (pm20) REVERT: C 72 LYS cc_start: 0.9185 (ptpt) cc_final: 0.8207 (ptpp) REVERT: C 73 LEU cc_start: 0.8818 (tt) cc_final: 0.8611 (tp) REVERT: C 78 ARG cc_start: 0.9028 (ttm110) cc_final: 0.8493 (ttm110) REVERT: C 83 GLU cc_start: 0.8484 (tm-30) cc_final: 0.7924 (tp30) REVERT: C 87 ASN cc_start: 0.8823 (m-40) cc_final: 0.8612 (m-40) REVERT: C 88 LYS cc_start: 0.9093 (mptt) cc_final: 0.8675 (mmmt) REVERT: C 100 ASN cc_start: 0.8595 (m110) cc_final: 0.8339 (m110) REVERT: C 111 ASP cc_start: 0.8976 (m-30) cc_final: 0.8740 (m-30) REVERT: C 113 GLN cc_start: 0.8804 (tt0) cc_final: 0.8264 (mt0) REVERT: C 116 MET cc_start: 0.7820 (ptm) cc_final: 0.7236 (ptm) REVERT: C 124 MET cc_start: 0.7564 (ppp) cc_final: 0.6847 (ppp) REVERT: C 128 ARG cc_start: 0.8524 (mmt90) cc_final: 0.7396 (tpp80) REVERT: C 129 VAL cc_start: 0.8622 (m) cc_final: 0.8338 (p) REVERT: C 140 TYR cc_start: 0.8873 (t80) cc_final: 0.8251 (t80) REVERT: C 144 LEU cc_start: 0.8339 (mt) cc_final: 0.8032 (mt) REVERT: C 148 ARG cc_start: 0.8935 (tmm-80) cc_final: 0.8551 (ptt90) REVERT: C 149 ASP cc_start: 0.8470 (m-30) cc_final: 0.7987 (m-30) REVERT: C 150 GLN cc_start: 0.8118 (tm-30) cc_final: 0.7246 (tm-30) REVERT: C 151 VAL cc_start: 0.8618 (t) cc_final: 0.8096 (t) REVERT: C 154 TYR cc_start: 0.8176 (t80) cc_final: 0.7661 (t80) REVERT: C 162 ARG cc_start: 0.9042 (ptm160) cc_final: 0.8128 (ttp80) REVERT: C 165 LEU cc_start: 0.9223 (mt) cc_final: 0.8977 (pp) REVERT: C 168 MET cc_start: 0.8897 (ptp) cc_final: 0.8446 (ptp) REVERT: C 172 GLU cc_start: 0.8141 (mm-30) cc_final: 0.7888 (tp30) REVERT: C 173 ARG cc_start: 0.8267 (ptp90) cc_final: 0.7959 (ptt-90) REVERT: C 183 ILE cc_start: 0.8686 (pt) cc_final: 0.8113 (tp) REVERT: C 188 GLN cc_start: 0.8433 (pt0) cc_final: 0.8118 (pt0) REVERT: C 191 MET cc_start: 0.8500 (ppp) cc_final: 0.8027 (ppp) REVERT: C 198 ARG cc_start: 0.7551 (ptm160) cc_final: 0.6973 (ptm160) REVERT: C 202 GLU cc_start: 0.8414 (mm-30) cc_final: 0.7309 (mp0) REVERT: C 203 GLU cc_start: 0.7669 (pp20) cc_final: 0.7422 (pp20) REVERT: C 205 PHE cc_start: 0.8501 (t80) cc_final: 0.8006 (t80) REVERT: C 206 GLU cc_start: 0.8481 (mm-30) cc_final: 0.7997 (mt-10) REVERT: C 216 PHE cc_start: 0.8685 (t80) cc_final: 0.8294 (t80) REVERT: C 217 PHE cc_start: 0.8445 (m-10) cc_final: 0.7742 (m-80) REVERT: C 219 MET cc_start: 0.8519 (mmp) cc_final: 0.8197 (mmp) REVERT: C 220 GLU cc_start: 0.8835 (pt0) cc_final: 0.8149 (pp20) REVERT: C 224 PHE cc_start: 0.8350 (m-10) cc_final: 0.7958 (m-10) REVERT: C 235 LYS cc_start: 0.9083 (ptpp) cc_final: 0.8875 (pttm) REVERT: C 238 GLU cc_start: 0.8718 (tp30) cc_final: 0.8421 (tp30) REVERT: C 241 ILE cc_start: 0.9063 (mm) cc_final: 0.8796 (mm) REVERT: C 243 GLU cc_start: 0.8525 (mt-10) cc_final: 0.7706 (mm-30) REVERT: C 246 GLU cc_start: 0.8831 (tm-30) cc_final: 0.8220 (tm-30) REVERT: C 250 HIS cc_start: 0.9073 (m90) cc_final: 0.8781 (m90) REVERT: C 253 ASP cc_start: 0.9159 (t70) cc_final: 0.8716 (t70) REVERT: C 254 LYS cc_start: 0.8840 (tmtt) cc_final: 0.8484 (tptp) REVERT: C 255 SER cc_start: 0.8644 (m) cc_final: 0.8382 (p) REVERT: C 260 ILE cc_start: 0.8507 (mm) cc_final: 0.8229 (tp) REVERT: C 262 LYS cc_start: 0.8773 (tmmt) cc_final: 0.8437 (ptpt) REVERT: C 270 SER cc_start: 0.8933 (m) cc_final: 0.8717 (m) REVERT: C 271 LYS cc_start: 0.9014 (tmtt) cc_final: 0.8730 (tmtt) REVERT: C 272 HIS cc_start: 0.9067 (m-70) cc_final: 0.8542 (m-70) REVERT: C 286 HIS cc_start: 0.8297 (t-90) cc_final: 0.7742 (t-170) REVERT: C 289 LYS cc_start: 0.9341 (ptpt) cc_final: 0.9134 (pttm) REVERT: C 290 ASN cc_start: 0.8357 (m110) cc_final: 0.7687 (m110) REVERT: C 295 ASP cc_start: 0.8309 (t0) cc_final: 0.7420 (t0) REVERT: C 299 MET cc_start: 0.9196 (mmp) cc_final: 0.8816 (mmm) REVERT: C 301 LYS cc_start: 0.8802 (pttm) cc_final: 0.8466 (pptt) REVERT: C 303 PHE cc_start: 0.8982 (m-80) cc_final: 0.8324 (m-80) REVERT: C 313 MET cc_start: 0.8634 (ptm) cc_final: 0.8156 (tmm) REVERT: C 317 MET cc_start: 0.8799 (ppp) cc_final: 0.8553 (ppp) REVERT: C 321 LEU cc_start: 0.8620 (tp) cc_final: 0.8168 (tp) REVERT: C 322 ARG cc_start: 0.8520 (mtm180) cc_final: 0.8279 (ptt-90) REVERT: C 340 ASP cc_start: 0.8714 (m-30) cc_final: 0.7683 (m-30) REVERT: C 343 GLN cc_start: 0.8742 (mt0) cc_final: 0.8474 (mt0) REVERT: C 349 LYS cc_start: 0.9578 (pptt) cc_final: 0.9172 (pptt) REVERT: C 351 ARG cc_start: 0.8761 (mtm-85) cc_final: 0.8496 (ptp-170) REVERT: C 354 ARG cc_start: 0.8961 (ptt-90) cc_final: 0.8277 (ppt170) REVERT: C 355 PHE cc_start: 0.9041 (m-10) cc_final: 0.8581 (m-10) REVERT: C 364 ARG cc_start: 0.8231 (mmp80) cc_final: 0.7683 (mmp80) REVERT: C 365 LEU cc_start: 0.9301 (tp) cc_final: 0.9045 (tp) REVERT: C 367 LYS cc_start: 0.8869 (tmtt) cc_final: 0.8300 (tptp) REVERT: C 368 GLN cc_start: 0.9077 (pt0) cc_final: 0.8658 (pp30) REVERT: C 370 ILE cc_start: 0.9280 (pt) cc_final: 0.8791 (pt) REVERT: C 373 ASP cc_start: 0.8143 (t70) cc_final: 0.7855 (t0) REVERT: C 374 PHE cc_start: 0.8337 (m-10) cc_final: 0.7922 (m-80) REVERT: C 381 ASN cc_start: 0.7003 (t0) cc_final: 0.6622 (t0) REVERT: C 411 ILE cc_start: 0.8605 (tt) cc_final: 0.8172 (pt) REVERT: C 413 ASP cc_start: 0.7973 (m-30) cc_final: 0.7055 (m-30) REVERT: C 414 LYS cc_start: 0.8489 (ptpp) cc_final: 0.8016 (pttm) REVERT: C 416 MET cc_start: 0.7432 (ppp) cc_final: 0.7129 (ppp) REVERT: C 434 GLN cc_start: 0.8040 (mt0) cc_final: 0.7511 (mt0) REVERT: C 450 SER cc_start: 0.7422 (t) cc_final: 0.7021 (p) REVERT: C 484 MET cc_start: 0.6204 (ttt) cc_final: 0.5934 (ttt) REVERT: C 489 GLN cc_start: 0.8095 (pt0) cc_final: 0.7822 (pp30) REVERT: C 529 ARG cc_start: 0.8726 (tpp-160) cc_final: 0.8375 (tpp-160) REVERT: C 532 PHE cc_start: 0.8113 (t80) cc_final: 0.7864 (t80) REVERT: C 625 ARG cc_start: 0.7887 (tmt-80) cc_final: 0.7632 (tpt90) REVERT: C 692 ARG cc_start: 0.8120 (tpp-160) cc_final: 0.7353 (tpp-160) REVERT: C 696 ASP cc_start: 0.8692 (m-30) cc_final: 0.7712 (m-30) REVERT: C 700 LYS cc_start: 0.8828 (ptpt) cc_final: 0.8582 (pttm) REVERT: C 734 PHE cc_start: 0.7540 (p90) cc_final: 0.6259 (p90) REVERT: B 15 VAL cc_start: 0.8969 (p) cc_final: 0.8733 (m) REVERT: B 19 GLU cc_start: 0.8450 (tm-30) cc_final: 0.8235 (tm-30) REVERT: B 20 GLN cc_start: 0.8757 (tp-100) cc_final: 0.8375 (tp-100) REVERT: B 22 LYS cc_start: 0.8691 (tppt) cc_final: 0.7870 (tppt) REVERT: B 25 TYR cc_start: 0.8708 (t80) cc_final: 0.8339 (t80) REVERT: B 26 GLU cc_start: 0.8517 (mt-10) cc_final: 0.7855 (mt-10) REVERT: B 27 GLN cc_start: 0.8307 (mm110) cc_final: 0.7858 (mm110) REVERT: B 30 PHE cc_start: 0.8202 (m-80) cc_final: 0.7992 (m-80) REVERT: B 32 ASP cc_start: 0.7532 (p0) cc_final: 0.7042 (p0) REVERT: B 45 HIS cc_start: 0.6548 (m170) cc_final: 0.6092 (m170) REVERT: B 49 LEU cc_start: 0.7942 (mt) cc_final: 0.7498 (mt) REVERT: B 52 CYS cc_start: 0.8049 (t) cc_final: 0.7572 (p) REVERT: B 61 MET cc_start: 0.7763 (mmm) cc_final: 0.7549 (mmm) REVERT: B 69 GLN cc_start: 0.7532 (tp40) cc_final: 0.7022 (tp40) REVERT: B 73 HIS cc_start: 0.7516 (m90) cc_final: 0.7299 (m90) REVERT: B 75 ARG cc_start: 0.8557 (mmt90) cc_final: 0.7808 (mmt90) REVERT: B 96 MET cc_start: 0.7586 (pmm) cc_final: 0.7101 (pmm) REVERT: B 103 GLN cc_start: 0.8325 (tp40) cc_final: 0.8100 (tp40) REVERT: B 104 LEU cc_start: 0.8757 (tp) cc_final: 0.8363 (tp) REVERT: B 107 THR cc_start: 0.8805 (m) cc_final: 0.8447 (p) REVERT: B 114 GLU cc_start: 0.7596 (mp0) cc_final: 0.7281 (mp0) REVERT: B 117 LEU cc_start: 0.8636 (mt) cc_final: 0.7962 (tp) REVERT: B 120 CYS cc_start: 0.8475 (m) cc_final: 0.8007 (m) REVERT: B 121 ARG cc_start: 0.7920 (mtm110) cc_final: 0.6995 (mtm-85) REVERT: B 124 LEU cc_start: 0.8580 (mt) cc_final: 0.7992 (mt) REVERT: B 127 LYS cc_start: 0.8968 (mmtt) cc_final: 0.8667 (mmtt) REVERT: B 136 LEU cc_start: 0.8380 (mt) cc_final: 0.8057 (mt) REVERT: B 141 ASP cc_start: 0.8434 (t70) cc_final: 0.8216 (t0) REVERT: B 146 GLU cc_start: 0.7805 (pm20) cc_final: 0.7549 (pm20) REVERT: B 149 LYS cc_start: 0.8606 (tttt) cc_final: 0.8197 (tttt) REVERT: B 153 LYS cc_start: 0.8931 (tttt) cc_final: 0.8362 (tptt) REVERT: B 154 ARG cc_start: 0.8104 (mtt180) cc_final: 0.7418 (mtm110) REVERT: B 155 MET cc_start: 0.8146 (tpp) cc_final: 0.7627 (tpp) REVERT: B 158 HIS cc_start: 0.7738 (t-90) cc_final: 0.7253 (t-90) REVERT: B 159 LYS cc_start: 0.8605 (mttt) cc_final: 0.7973 (mttt) REVERT: B 169 PHE cc_start: 0.8852 (t80) cc_final: 0.8201 (t80) REVERT: B 171 GLN cc_start: 0.8894 (pt0) cc_final: 0.8459 (pp30) REVERT: B 174 HIS cc_start: 0.8697 (t-90) cc_final: 0.8392 (t-90) REVERT: B 190 LYS cc_start: 0.7737 (mttt) cc_final: 0.7504 (mttt) REVERT: B 191 GLU cc_start: 0.7053 (pp20) cc_final: 0.6761 (pp20) REVERT: B 201 TRP cc_start: 0.7702 (t60) cc_final: 0.7315 (t60) REVERT: B 212 TYR cc_start: 0.7893 (m-10) cc_final: 0.7569 (m-10) REVERT: B 237 LEU cc_start: 0.8258 (mt) cc_final: 0.8006 (mt) REVERT: B 250 TYR cc_start: 0.7795 (t80) cc_final: 0.7580 (t80) REVERT: B 253 MET cc_start: 0.4618 (tpp) cc_final: 0.4365 (tpt) REVERT: B 260 ARG cc_start: 0.4375 (mpt180) cc_final: 0.3668 (mmt-90) REVERT: B 268 MET cc_start: 0.7185 (tmm) cc_final: 0.6288 (tmm) REVERT: B 288 TYR cc_start: 0.6875 (t80) cc_final: 0.6310 (t80) REVERT: B 291 GLN cc_start: 0.8382 (mp10) cc_final: 0.8092 (mp10) REVERT: B 296 TYR cc_start: 0.7028 (m-80) cc_final: 0.6114 (m-80) REVERT: B 353 PHE cc_start: 0.8472 (t80) cc_final: 0.7897 (t80) REVERT: B 357 GLN cc_start: 0.7420 (mp10) cc_final: 0.7035 (mp10) REVERT: B 361 PHE cc_start: 0.7573 (m-10) cc_final: 0.7142 (m-10) REVERT: B 375 LEU cc_start: 0.8464 (mt) cc_final: 0.8165 (mt) REVERT: H 480 LYS cc_start: 0.8649 (mttp) cc_final: 0.7695 (tptp) REVERT: H 484 ILE cc_start: 0.8953 (tp) cc_final: 0.8319 (tp) REVERT: H 485 GLU cc_start: 0.8370 (tm-30) cc_final: 0.8168 (tm-30) REVERT: H 487 PHE cc_start: 0.8922 (m-10) cc_final: 0.8287 (m-10) REVERT: H 490 THR cc_start: 0.8489 (p) cc_final: 0.8025 (p) REVERT: H 494 PHE cc_start: 0.8794 (m-10) cc_final: 0.8534 (m-10) REVERT: H 537 GLU cc_start: 0.8456 (pt0) cc_final: 0.7625 (tm-30) REVERT: H 549 LEU cc_start: 0.8863 (mt) cc_final: 0.8646 (mt) REVERT: H 551 LYS cc_start: 0.8543 (pptt) cc_final: 0.8279 (pttp) REVERT: F 38 LYS cc_start: 0.8114 (mtmt) cc_final: 0.7600 (mtmm) REVERT: F 39 ASN cc_start: 0.8190 (m-40) cc_final: 0.7859 (m-40) REVERT: F 42 GLN cc_start: 0.8516 (mt0) cc_final: 0.8080 (mt0) REVERT: F 44 ILE cc_start: 0.8916 (tt) cc_final: 0.8714 (pt) REVERT: F 45 GLN cc_start: 0.8570 (mm110) cc_final: 0.8081 (mt0) REVERT: F 46 ARG cc_start: 0.8454 (mtt180) cc_final: 0.7719 (mtm-85) REVERT: F 47 LYS cc_start: 0.8734 (mmmt) cc_final: 0.8302 (tptp) REVERT: F 54 PHE cc_start: 0.7852 (m-10) cc_final: 0.7625 (m-10) REVERT: F 56 GLU cc_start: 0.7931 (pt0) cc_final: 0.7443 (pp20) REVERT: F 57 LEU cc_start: 0.8591 (mt) cc_final: 0.7556 (mt) REVERT: F 58 TYR cc_start: 0.8352 (t80) cc_final: 0.7596 (t80) REVERT: F 59 ARG cc_start: 0.8599 (mtp180) cc_final: 0.8008 (mmm-85) REVERT: F 66 LEU cc_start: 0.8965 (tp) cc_final: 0.8660 (tt) REVERT: F 68 LYS cc_start: 0.8902 (mmtm) cc_final: 0.8539 (mmtt) REVERT: F 69 HIS cc_start: 0.8598 (m90) cc_final: 0.7858 (m-70) REVERT: F 72 LYS cc_start: 0.8892 (tmmt) cc_final: 0.8384 (tmmt) REVERT: F 77 LEU cc_start: 0.9158 (tp) cc_final: 0.8868 (tp) REVERT: F 79 GLU cc_start: 0.8513 (tm-30) cc_final: 0.8191 (tm-30) REVERT: F 80 VAL cc_start: 0.9060 (t) cc_final: 0.8668 (p) REVERT: F 89 VAL cc_start: 0.7302 (m) cc_final: 0.7073 (p) REVERT: F 91 GLU cc_start: 0.7049 (mt-10) cc_final: 0.6625 (tm-30) REVERT: F 111 ASP cc_start: 0.8251 (m-30) cc_final: 0.7848 (m-30) REVERT: F 112 HIS cc_start: 0.7728 (t70) cc_final: 0.6509 (t70) REVERT: F 116 MET cc_start: 0.7700 (ptm) cc_final: 0.7253 (ptm) REVERT: F 118 MET cc_start: 0.8654 (mmm) cc_final: 0.8269 (mmp) REVERT: F 121 ASP cc_start: 0.8501 (m-30) cc_final: 0.8177 (m-30) REVERT: F 126 MET cc_start: 0.8135 (ttp) cc_final: 0.7740 (ttp) REVERT: F 128 ARG cc_start: 0.7833 (mmm160) cc_final: 0.7437 (tpp80) REVERT: F 133 GLN cc_start: 0.8905 (tt0) cc_final: 0.8651 (tt0) REVERT: F 154 TYR cc_start: 0.7603 (t80) cc_final: 0.6945 (t80) REVERT: F 162 ARG cc_start: 0.8786 (ptm160) cc_final: 0.8359 (ptm160) REVERT: F 163 GLN cc_start: 0.8669 (mm-40) cc_final: 0.8261 (pp30) REVERT: F 165 LEU cc_start: 0.9030 (mt) cc_final: 0.8669 (pp) REVERT: F 168 MET cc_start: 0.8400 (ptp) cc_final: 0.8147 (ptp) REVERT: F 171 ARG cc_start: 0.8595 (ptm160) cc_final: 0.8145 (ptm160) REVERT: F 173 ARG cc_start: 0.8686 (mtt180) cc_final: 0.8248 (tpp-160) REVERT: F 180 ARG cc_start: 0.8610 (ptp-110) cc_final: 0.7954 (mtp180) REVERT: F 189 MET cc_start: 0.8128 (ppp) cc_final: 0.7773 (ppp) REVERT: F 190 LEU cc_start: 0.8426 (mt) cc_final: 0.8124 (mt) REVERT: F 191 MET cc_start: 0.8761 (tpp) cc_final: 0.8303 (tpp) REVERT: F 193 LEU cc_start: 0.8707 (mt) cc_final: 0.7926 (mt) REVERT: F 199 SER cc_start: 0.8650 (m) cc_final: 0.8158 (p) REVERT: F 201 TYR cc_start: 0.8490 (t80) cc_final: 0.7157 (t80) REVERT: F 202 GLU cc_start: 0.8182 (mm-30) cc_final: 0.7094 (mm-30) REVERT: F 209 PHE cc_start: 0.8037 (t80) cc_final: 0.7339 (t80) REVERT: F 216 PHE cc_start: 0.8298 (t80) cc_final: 0.7822 (t80) REVERT: F 219 MET cc_start: 0.8272 (mpp) cc_final: 0.7985 (mmt) REVERT: F 222 GLN cc_start: 0.8398 (pp30) cc_final: 0.8126 (pp30) REVERT: F 224 PHE cc_start: 0.8675 (m-10) cc_final: 0.8399 (m-80) REVERT: F 234 ILE cc_start: 0.8829 (pt) cc_final: 0.8316 (pt) REVERT: F 235 LYS cc_start: 0.8826 (mmmt) cc_final: 0.8414 (mptt) REVERT: F 238 GLU cc_start: 0.8074 (tp30) cc_final: 0.7113 (tp30) REVERT: F 242 ASN cc_start: 0.8440 (m-40) cc_final: 0.7689 (m-40) REVERT: F 245 ILE cc_start: 0.8290 (mm) cc_final: 0.7738 (mt) REVERT: F 246 GLU cc_start: 0.7946 (pp20) cc_final: 0.7173 (tm-30) REVERT: F 249 MET cc_start: 0.8739 (mtt) cc_final: 0.8317 (mtt) REVERT: F 250 HIS cc_start: 0.8741 (m-70) cc_final: 0.7428 (m90) REVERT: F 259 PRO cc_start: 0.9046 (Cg_exo) cc_final: 0.8547 (Cg_endo) REVERT: F 262 LYS cc_start: 0.9189 (tmmt) cc_final: 0.8982 (tmtt) REVERT: F 265 GLU cc_start: 0.8385 (tt0) cc_final: 0.7941 (tt0) REVERT: F 273 MET cc_start: 0.8259 (tmm) cc_final: 0.7990 (ttp) REVERT: F 274 LYS cc_start: 0.8240 (pttt) cc_final: 0.7886 (ptpp) REVERT: F 286 HIS cc_start: 0.8122 (t-90) cc_final: 0.7522 (t-90) REVERT: F 287 MET cc_start: 0.8213 (ptm) cc_final: 0.7526 (ptm) REVERT: F 288 LEU cc_start: 0.8881 (mt) cc_final: 0.8560 (mt) REVERT: F 290 ASN cc_start: 0.8763 (m110) cc_final: 0.8346 (m-40) REVERT: F 294 GLU cc_start: 0.8123 (pm20) cc_final: 0.7919 (pm20) REVERT: F 295 ASP cc_start: 0.8358 (t0) cc_final: 0.8089 (t0) REVERT: F 299 MET cc_start: 0.9101 (mmp) cc_final: 0.8577 (mmm) REVERT: F 302 LEU cc_start: 0.9037 (mt) cc_final: 0.7685 (mt) REVERT: F 303 PHE cc_start: 0.8679 (m-10) cc_final: 0.8071 (m-10) REVERT: F 305 ARG cc_start: 0.8457 (mtm-85) cc_final: 0.8022 (mtm-85) REVERT: F 310 LEU cc_start: 0.9140 (mp) cc_final: 0.8788 (mm) REVERT: F 313 MET cc_start: 0.9222 (ptt) cc_final: 0.8732 (ptt) REVERT: F 314 CYS cc_start: 0.8613 (p) cc_final: 0.7371 (p) REVERT: F 317 MET cc_start: 0.8565 (ppp) cc_final: 0.8181 (ppp) REVERT: F 320 TYR cc_start: 0.8671 (t80) cc_final: 0.8334 (t80) REVERT: F 322 ARG cc_start: 0.8659 (mtm180) cc_final: 0.8374 (mtt-85) REVERT: F 323 GLU cc_start: 0.9049 (tm-30) cc_final: 0.8844 (tm-30) REVERT: F 326 LYS cc_start: 0.9082 (mptt) cc_final: 0.8291 (mmtm) REVERT: F 328 LEU cc_start: 0.8978 (tp) cc_final: 0.8685 (tp) REVERT: F 337 ASN cc_start: 0.8524 (t0) cc_final: 0.8165 (t0) REVERT: F 340 ASP cc_start: 0.8475 (m-30) cc_final: 0.8073 (m-30) REVERT: F 342 ILE cc_start: 0.9364 (tt) cc_final: 0.9153 (pt) REVERT: F 343 GLN cc_start: 0.9271 (mm-40) cc_final: 0.8964 (mm-40) REVERT: F 345 LEU cc_start: 0.9236 (tp) cc_final: 0.8918 (tp) REVERT: F 347 ASP cc_start: 0.8433 (m-30) cc_final: 0.8117 (m-30) REVERT: F 349 LYS cc_start: 0.8941 (pptt) cc_final: 0.8402 (ptmm) REVERT: F 351 ARG cc_start: 0.8711 (ptm-80) cc_final: 0.8225 (ptm160) REVERT: F 354 ARG cc_start: 0.8746 (ptp-170) cc_final: 0.8273 (ptt-90) REVERT: F 361 ASN cc_start: 0.8580 (m-40) cc_final: 0.7934 (p0) REVERT: F 364 ARG cc_start: 0.8759 (tmm160) cc_final: 0.8518 (tmm160) REVERT: F 366 PHE cc_start: 0.8804 (m-80) cc_final: 0.7828 (m-80) REVERT: F 367 LYS cc_start: 0.9170 (ptmm) cc_final: 0.8729 (ptpt) REVERT: F 374 PHE cc_start: 0.8336 (m-10) cc_final: 0.8132 (m-80) REVERT: F 376 TYR cc_start: 0.7631 (t80) cc_final: 0.6991 (t80) REVERT: F 383 ARG cc_start: 0.6607 (ttp-110) cc_final: 0.6185 (ttp-110) REVERT: F 409 GLU cc_start: 0.8139 (tm-30) cc_final: 0.7510 (tm-30) REVERT: F 413 ASP cc_start: 0.8272 (m-30) cc_final: 0.7302 (m-30) REVERT: F 429 GLU cc_start: 0.8052 (pp20) cc_final: 0.7716 (pp20) REVERT: F 433 LYS cc_start: 0.9167 (pttt) cc_final: 0.8809 (pttm) REVERT: F 436 LEU cc_start: 0.9146 (mt) cc_final: 0.8891 (mt) REVERT: F 450 SER cc_start: 0.8770 (t) cc_final: 0.8221 (p) REVERT: F 453 ASN cc_start: 0.9058 (m110) cc_final: 0.8763 (m110) REVERT: F 454 MET cc_start: 0.8544 (ptt) cc_final: 0.8007 (ptp) REVERT: F 455 ILE cc_start: 0.8919 (mt) cc_final: 0.8301 (mt) REVERT: F 535 PHE cc_start: 0.8612 (t80) cc_final: 0.8181 (t80) REVERT: F 539 TYR cc_start: 0.6115 (t80) cc_final: 0.5650 (t80) REVERT: F 629 ARG cc_start: 0.8574 (ttm110) cc_final: 0.8245 (ptp-110) REVERT: F 689 LYS cc_start: 0.9098 (ptmt) cc_final: 0.8826 (pttt) REVERT: F 690 GLU cc_start: 0.8455 (tm-30) cc_final: 0.8126 (tm-30) REVERT: F 699 ARG cc_start: 0.8647 (mtp85) cc_final: 0.7936 (mtp85) REVERT: F 702 GLU cc_start: 0.8833 (mt-10) cc_final: 0.8296 (mt-10) REVERT: F 725 GLU cc_start: 0.8179 (mp0) cc_final: 0.7828 (pm20) REVERT: F 734 PHE cc_start: 0.8816 (p90) cc_final: 0.7971 (p90) REVERT: D 32 LEU cc_start: 0.7427 (tp) cc_final: 0.7106 (tp) outliers start: 0 outliers final: 0 residues processed: 935 average time/residue: 0.4474 time to fit residues: 629.1841 Evaluate side-chains 855 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 855 time to evaluate : 3.234 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 206 optimal weight: 0.0670 chunk 133 optimal weight: 0.5980 chunk 199 optimal weight: 1.9990 chunk 100 optimal weight: 5.9990 chunk 65 optimal weight: 2.9990 chunk 64 optimal weight: 6.9990 chunk 212 optimal weight: 2.9990 chunk 227 optimal weight: 1.9990 chunk 164 optimal weight: 3.9990 chunk 31 optimal weight: 3.9990 chunk 262 optimal weight: 8.9990 overall best weight: 1.5324 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 407 HIS ** G 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 31 ASN ** C 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 368 GLN ** C 379 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 606 ASN ** C 729 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 118 GLN ** B 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 GLN H 673 ASN ** F 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 228 ASN ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 701 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5690 moved from start: 0.6461 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 29211 Z= 0.322 Angle : 0.764 12.222 39405 Z= 0.415 Chirality : 0.047 0.265 4306 Planarity : 0.005 0.086 5063 Dihedral : 5.201 62.447 3863 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 25.98 Ramachandran Plot: Outliers : 0.29 % Allowed : 9.87 % Favored : 89.84 % Rotamer: Outliers : 0.06 % Allowed : 1.29 % Favored : 98.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.59 (0.14), residues: 3475 helix: 0.21 (0.13), residues: 1630 sheet: -0.69 (0.28), residues: 342 loop : -2.65 (0.15), residues: 1503 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP C 34 HIS 0.017 0.001 HIS F 490 PHE 0.045 0.002 PHE F 391 TYR 0.024 0.002 TYR H 463 ARG 0.022 0.001 ARG A 396 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 948 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 946 time to evaluate : 3.209 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: 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: 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: E 50 MET cc_start: 0.4709 (ptt) cc_final: 0.4506 (ptt) REVERT: A 22 LYS cc_start: 0.8802 (tppt) cc_final: 0.8364 (tppt) REVERT: A 23 LEU cc_start: 0.8138 (tp) cc_final: 0.7739 (tp) REVERT: A 27 GLN cc_start: 0.8425 (mt0) cc_final: 0.7928 (mp10) REVERT: A 28 GLN cc_start: 0.8089 (mp10) cc_final: 0.7877 (mp10) REVERT: A 30 PHE cc_start: 0.8612 (m-80) cc_final: 0.7936 (m-80) REVERT: A 37 VAL cc_start: 0.7701 (m) cc_final: 0.7200 (p) REVERT: A 47 MET cc_start: 0.7538 (ttm) cc_final: 0.7178 (tpp) REVERT: A 57 ARG cc_start: 0.8344 (ttp-170) cc_final: 0.8094 (ttp80) REVERT: A 83 GLN cc_start: 0.8740 (tp40) cc_final: 0.8442 (tp40) REVERT: A 85 ILE cc_start: 0.8847 (mm) cc_final: 0.8629 (mm) REVERT: A 94 LEU cc_start: 0.7809 (tp) cc_final: 0.7126 (pp) REVERT: A 96 MET cc_start: 0.7522 (pmm) cc_final: 0.7154 (pmm) REVERT: A 105 TYR cc_start: 0.8202 (t80) cc_final: 0.7326 (t80) REVERT: A 109 CYS cc_start: 0.8481 (p) cc_final: 0.8153 (p) REVERT: A 114 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7435 (mm-30) REVERT: A 117 LEU cc_start: 0.8812 (mt) cc_final: 0.8440 (tt) REVERT: A 119 ARG cc_start: 0.8432 (mtt180) cc_final: 0.7995 (tpp80) REVERT: A 120 CYS cc_start: 0.8818 (m) cc_final: 0.8259 (p) REVERT: A 121 ARG cc_start: 0.8456 (ttm170) cc_final: 0.7971 (ttm-80) REVERT: A 124 LEU cc_start: 0.9124 (mt) cc_final: 0.8592 (pp) REVERT: A 133 CYS cc_start: 0.8397 (p) cc_final: 0.7772 (t) REVERT: A 134 VAL cc_start: 0.8541 (t) cc_final: 0.8067 (p) REVERT: A 136 LEU cc_start: 0.8654 (mt) cc_final: 0.8242 (mt) REVERT: A 139 PHE cc_start: 0.8365 (t80) cc_final: 0.7743 (t80) REVERT: A 149 LYS cc_start: 0.8414 (tmtt) cc_final: 0.7965 (ttpp) REVERT: A 155 MET cc_start: 0.8150 (tpp) cc_final: 0.7473 (tpp) REVERT: A 157 GLU cc_start: 0.8277 (pt0) cc_final: 0.7837 (mm-30) REVERT: A 159 LYS cc_start: 0.9249 (mttt) cc_final: 0.8618 (mmmm) REVERT: A 160 PHE cc_start: 0.8413 (t80) cc_final: 0.8128 (t80) REVERT: A 169 PHE cc_start: 0.8847 (t80) cc_final: 0.8416 (t80) REVERT: A 172 LEU cc_start: 0.8120 (mt) cc_final: 0.7795 (mt) REVERT: A 174 HIS cc_start: 0.8573 (t-90) cc_final: 0.8353 (t-90) REVERT: A 176 LEU cc_start: 0.9089 (mt) cc_final: 0.8837 (mt) REVERT: A 180 ILE cc_start: 0.9303 (mt) cc_final: 0.9018 (mt) REVERT: A 181 LEU cc_start: 0.9211 (mt) cc_final: 0.9006 (tt) REVERT: A 187 ASN cc_start: 0.7938 (p0) cc_final: 0.7646 (p0) REVERT: A 190 LYS cc_start: 0.8172 (pttp) cc_final: 0.7890 (ttpt) REVERT: A 199 MET cc_start: 0.8932 (mpp) cc_final: 0.8564 (mpp) REVERT: A 219 GLN cc_start: 0.8841 (mm-40) cc_final: 0.8238 (mm-40) REVERT: A 315 ASP cc_start: 0.8299 (p0) cc_final: 0.7494 (p0) REVERT: A 317 ASP cc_start: 0.7200 (m-30) cc_final: 0.6730 (m-30) REVERT: A 350 PHE cc_start: 0.7566 (t80) cc_final: 0.7116 (t80) REVERT: A 353 PHE cc_start: 0.8391 (t80) cc_final: 0.8125 (t80) REVERT: A 356 GLN cc_start: 0.7525 (tm-30) cc_final: 0.7104 (tp40) REVERT: A 357 GLN cc_start: 0.8169 (mt0) cc_final: 0.7748 (mt0) REVERT: A 358 ASN cc_start: 0.8683 (m110) cc_final: 0.8395 (m110) REVERT: A 361 PHE cc_start: 0.7626 (m-80) cc_final: 0.6924 (m-80) REVERT: A 366 MET cc_start: 0.8943 (ptp) cc_final: 0.8116 (ptt) REVERT: A 378 CYS cc_start: 0.7431 (t) cc_final: 0.7219 (t) REVERT: A 442 TYR cc_start: 0.5832 (t80) cc_final: 0.4906 (t80) REVERT: A 443 PHE cc_start: 0.7303 (t80) cc_final: 0.7058 (t80) REVERT: A 507 ASN cc_start: 0.7367 (t0) cc_final: 0.7065 (t0) REVERT: A 532 ASN cc_start: 0.8171 (t0) cc_final: 0.7810 (t0) REVERT: A 535 CYS cc_start: 0.6267 (m) cc_final: 0.5262 (m) REVERT: A 573 TRP cc_start: 0.5402 (p90) cc_final: 0.3720 (p90) REVERT: A 587 TYR cc_start: 0.7600 (m-80) cc_final: 0.7222 (m-80) REVERT: G 340 ARG cc_start: 0.5997 (ttm110) cc_final: 0.5600 (mtt-85) REVERT: G 403 GLU cc_start: 0.6481 (tp30) cc_final: 0.6124 (mm-30) REVERT: G 480 LYS cc_start: 0.8496 (mtmt) cc_final: 0.8128 (ptpt) REVERT: G 487 PHE cc_start: 0.9039 (m-80) cc_final: 0.8571 (m-80) REVERT: G 494 PHE cc_start: 0.8778 (m-10) cc_final: 0.8391 (m-10) REVERT: G 532 LYS cc_start: 0.8936 (mmmt) cc_final: 0.8434 (mmmt) REVERT: G 546 GLU cc_start: 0.8102 (mm-30) cc_final: 0.7474 (mt-10) REVERT: C 26 ASP cc_start: 0.8834 (t0) cc_final: 0.8439 (t0) REVERT: C 30 VAL cc_start: 0.9098 (t) cc_final: 0.8819 (t) REVERT: C 34 TRP cc_start: 0.8320 (t-100) cc_final: 0.7881 (t-100) REVERT: C 39 ASN cc_start: 0.8947 (m-40) cc_final: 0.8312 (t0) REVERT: C 47 LYS cc_start: 0.8797 (mppt) cc_final: 0.8524 (mmtm) REVERT: C 48 ASN cc_start: 0.8511 (t0) cc_final: 0.8272 (t0) REVERT: C 52 LEU cc_start: 0.8701 (mp) cc_final: 0.8427 (mm) REVERT: C 54 PHE cc_start: 0.7898 (m-10) cc_final: 0.7269 (m-10) REVERT: C 56 GLU cc_start: 0.8560 (mt-10) cc_final: 0.8172 (pt0) REVERT: C 57 LEU cc_start: 0.8914 (mp) cc_final: 0.8551 (mt) REVERT: C 58 TYR cc_start: 0.8384 (t80) cc_final: 0.7728 (t80) REVERT: C 59 ARG cc_start: 0.8235 (ttp80) cc_final: 0.7708 (ttm-80) REVERT: C 60 ASN cc_start: 0.8549 (m110) cc_final: 0.8193 (m110) REVERT: C 64 MET cc_start: 0.8377 (mtp) cc_final: 0.7653 (mtp) REVERT: C 68 LYS cc_start: 0.9154 (mmmt) cc_final: 0.8897 (mmtt) REVERT: C 71 GLU cc_start: 0.8295 (pm20) cc_final: 0.7930 (pm20) REVERT: C 72 LYS cc_start: 0.9171 (ptpp) cc_final: 0.8419 (ptpp) REVERT: C 78 ARG cc_start: 0.9096 (ttm110) cc_final: 0.8570 (ttm110) REVERT: C 88 LYS cc_start: 0.9170 (mptt) cc_final: 0.8704 (mptt) REVERT: C 102 LEU cc_start: 0.8941 (tt) cc_final: 0.8685 (tt) REVERT: C 111 ASP cc_start: 0.8903 (m-30) cc_final: 0.8649 (m-30) REVERT: C 113 GLN cc_start: 0.8801 (tt0) cc_final: 0.8483 (tt0) REVERT: C 116 MET cc_start: 0.7782 (ptm) cc_final: 0.7228 (ptm) REVERT: C 118 MET cc_start: 0.8553 (tpt) cc_final: 0.8093 (tmm) REVERT: C 122 ILE cc_start: 0.8998 (mm) cc_final: 0.8543 (mm) REVERT: C 124 MET cc_start: 0.7709 (ppp) cc_final: 0.6310 (tmm) REVERT: C 128 ARG cc_start: 0.8642 (mmt90) cc_final: 0.7622 (ttm-80) REVERT: C 140 TYR cc_start: 0.8831 (t80) cc_final: 0.8496 (t80) REVERT: C 144 LEU cc_start: 0.8420 (mt) cc_final: 0.8040 (mt) REVERT: C 148 ARG cc_start: 0.8996 (tmm-80) cc_final: 0.8380 (ptm160) REVERT: C 149 ASP cc_start: 0.8635 (m-30) cc_final: 0.7935 (m-30) REVERT: C 150 GLN cc_start: 0.8403 (tm-30) cc_final: 0.7676 (tm-30) REVERT: C 154 TYR cc_start: 0.8326 (t80) cc_final: 0.7749 (t80) REVERT: C 159 ASP cc_start: 0.8686 (p0) cc_final: 0.8304 (p0) REVERT: C 162 ARG cc_start: 0.9075 (ptm160) cc_final: 0.8211 (ttp80) REVERT: C 165 LEU cc_start: 0.9240 (mt) cc_final: 0.9029 (pp) REVERT: C 167 ASP cc_start: 0.8651 (t70) cc_final: 0.8427 (t70) REVERT: C 168 MET cc_start: 0.8918 (ptp) cc_final: 0.7957 (ptp) REVERT: C 172 GLU cc_start: 0.8194 (mm-30) cc_final: 0.7476 (mm-30) REVERT: C 173 ARG cc_start: 0.8297 (ptp90) cc_final: 0.7763 (ptt-90) REVERT: C 183 ILE cc_start: 0.8780 (pt) cc_final: 0.8337 (tp) REVERT: C 188 GLN cc_start: 0.8532 (pt0) cc_final: 0.8284 (pt0) REVERT: C 190 LEU cc_start: 0.8942 (mt) cc_final: 0.8695 (mt) REVERT: C 191 MET cc_start: 0.8567 (ppp) cc_final: 0.8049 (ppp) REVERT: C 192 ILE cc_start: 0.8699 (mt) cc_final: 0.8429 (mt) REVERT: C 198 ARG cc_start: 0.7891 (ptm160) cc_final: 0.7678 (ptm160) REVERT: C 203 GLU cc_start: 0.7762 (pp20) cc_final: 0.7534 (pp20) REVERT: C 204 ASP cc_start: 0.7924 (p0) cc_final: 0.7024 (p0) REVERT: C 205 PHE cc_start: 0.8466 (t80) cc_final: 0.6978 (t80) REVERT: C 206 GLU cc_start: 0.8666 (mm-30) cc_final: 0.7587 (mm-30) REVERT: C 209 PHE cc_start: 0.8897 (t80) cc_final: 0.8689 (t80) REVERT: C 212 MET cc_start: 0.8751 (ppp) cc_final: 0.8548 (ppp) REVERT: C 216 PHE cc_start: 0.8760 (t80) cc_final: 0.8375 (t80) REVERT: C 217 PHE cc_start: 0.8549 (m-10) cc_final: 0.7739 (m-80) REVERT: C 219 MET cc_start: 0.8561 (mmp) cc_final: 0.8276 (mmp) REVERT: C 220 GLU cc_start: 0.8833 (pt0) cc_final: 0.8150 (pp20) REVERT: C 224 PHE cc_start: 0.8409 (m-10) cc_final: 0.8026 (m-10) REVERT: C 238 GLU cc_start: 0.8731 (tp30) cc_final: 0.8420 (tp30) REVERT: C 241 ILE cc_start: 0.9063 (mm) cc_final: 0.8842 (mm) REVERT: C 243 GLU cc_start: 0.8525 (mt-10) cc_final: 0.7762 (mm-30) REVERT: C 244 GLU cc_start: 0.8923 (mm-30) cc_final: 0.8503 (mm-30) REVERT: C 246 GLU cc_start: 0.8885 (tm-30) cc_final: 0.8277 (tm-30) REVERT: C 250 HIS cc_start: 0.9083 (m90) cc_final: 0.8784 (m90) REVERT: C 253 ASP cc_start: 0.9193 (t70) cc_final: 0.8656 (t70) REVERT: C 254 LYS cc_start: 0.8873 (tmtt) cc_final: 0.8434 (tptp) REVERT: C 255 SER cc_start: 0.8701 (m) cc_final: 0.8231 (p) REVERT: C 257 GLU cc_start: 0.7920 (tm-30) cc_final: 0.7633 (tm-30) REVERT: C 260 ILE cc_start: 0.8532 (mm) cc_final: 0.8162 (mm) REVERT: C 262 LYS cc_start: 0.8838 (tmmt) cc_final: 0.8494 (ptpt) REVERT: C 267 GLU cc_start: 0.7791 (tm-30) cc_final: 0.7562 (tm-30) REVERT: C 271 LYS cc_start: 0.9069 (tmtt) cc_final: 0.8782 (tmtt) REVERT: C 272 HIS cc_start: 0.9148 (m-70) cc_final: 0.8908 (m-70) REVERT: C 286 HIS cc_start: 0.8476 (t-90) cc_final: 0.7909 (t-170) REVERT: C 290 ASN cc_start: 0.8360 (m110) cc_final: 0.7672 (m110) REVERT: C 295 ASP cc_start: 0.8404 (t0) cc_final: 0.7717 (t0) REVERT: C 299 MET cc_start: 0.9279 (mmp) cc_final: 0.8930 (mmm) REVERT: C 301 LYS cc_start: 0.8859 (pttm) cc_final: 0.8555 (pptt) REVERT: C 303 PHE cc_start: 0.9096 (m-80) cc_final: 0.8480 (m-80) REVERT: C 313 MET cc_start: 0.8652 (ptm) cc_final: 0.8222 (tmm) REVERT: C 317 MET cc_start: 0.8850 (ppp) cc_final: 0.8594 (ppp) REVERT: C 321 LEU cc_start: 0.8667 (tp) cc_final: 0.8207 (tp) REVERT: C 340 ASP cc_start: 0.8631 (m-30) cc_final: 0.7522 (m-30) REVERT: C 343 GLN cc_start: 0.8783 (mt0) cc_final: 0.8427 (mt0) REVERT: C 349 LYS cc_start: 0.9486 (pptt) cc_final: 0.9146 (pptt) REVERT: C 351 ARG cc_start: 0.8830 (mtm-85) cc_final: 0.8241 (ptp-170) REVERT: C 354 ARG cc_start: 0.8986 (ptt-90) cc_final: 0.8015 (tmm-80) REVERT: C 364 ARG cc_start: 0.8328 (mmp80) cc_final: 0.7721 (mmp80) REVERT: C 367 LYS cc_start: 0.8944 (tmtt) cc_final: 0.8540 (tptp) REVERT: C 368 GLN cc_start: 0.9150 (pt0) cc_final: 0.8690 (pp30) REVERT: C 370 ILE cc_start: 0.9296 (pt) cc_final: 0.8741 (pt) REVERT: C 373 ASP cc_start: 0.8150 (t70) cc_final: 0.7869 (t0) REVERT: C 374 PHE cc_start: 0.8483 (m-10) cc_final: 0.8051 (m-80) REVERT: C 381 ASN cc_start: 0.6861 (t0) cc_final: 0.6606 (t0) REVERT: C 383 ARG cc_start: 0.7130 (ttp-110) cc_final: 0.6714 (ttm110) REVERT: C 411 ILE cc_start: 0.8619 (tt) cc_final: 0.8284 (pt) REVERT: C 413 ASP cc_start: 0.8035 (m-30) cc_final: 0.7128 (m-30) REVERT: C 414 LYS cc_start: 0.8511 (ptpp) cc_final: 0.8049 (pttm) REVERT: C 416 MET cc_start: 0.7445 (ppp) cc_final: 0.7024 (ppp) REVERT: C 434 GLN cc_start: 0.8154 (mt0) cc_final: 0.7681 (mt0) REVERT: C 450 SER cc_start: 0.7491 (t) cc_final: 0.7062 (p) REVERT: C 484 MET cc_start: 0.6193 (ttt) cc_final: 0.5953 (ttt) REVERT: C 489 GLN cc_start: 0.8146 (pt0) cc_final: 0.7883 (pp30) REVERT: C 529 ARG cc_start: 0.8733 (tpp-160) cc_final: 0.8415 (tpp-160) REVERT: C 532 PHE cc_start: 0.8147 (t80) cc_final: 0.7882 (t80) REVERT: C 599 MET cc_start: 0.7739 (mpp) cc_final: 0.7432 (pmm) REVERT: C 625 ARG cc_start: 0.8082 (tmt-80) cc_final: 0.7785 (tpt90) REVERT: C 700 LYS cc_start: 0.8831 (ptpt) cc_final: 0.8578 (pttm) REVERT: C 734 PHE cc_start: 0.7706 (p90) cc_final: 0.6524 (p90) REVERT: B 13 TYR cc_start: 0.8582 (t80) cc_final: 0.8302 (t80) REVERT: B 19 GLU cc_start: 0.8504 (tm-30) cc_final: 0.8250 (tm-30) REVERT: B 20 GLN cc_start: 0.8753 (tp-100) cc_final: 0.8367 (tp-100) REVERT: B 22 LYS cc_start: 0.8928 (tppt) cc_final: 0.7771 (tppt) REVERT: B 26 GLU cc_start: 0.8584 (mt-10) cc_final: 0.7602 (mt-10) REVERT: B 27 GLN cc_start: 0.8527 (mm110) cc_final: 0.8097 (mm110) REVERT: B 28 GLN cc_start: 0.8658 (tm-30) cc_final: 0.8239 (tm-30) REVERT: B 30 PHE cc_start: 0.8343 (m-80) cc_final: 0.7835 (m-80) REVERT: B 38 GLU cc_start: 0.8048 (pm20) cc_final: 0.7809 (pm20) REVERT: B 46 LYS cc_start: 0.7705 (pttm) cc_final: 0.7486 (pttm) REVERT: B 47 MET cc_start: 0.6997 (tmm) cc_final: 0.6586 (tmm) REVERT: B 49 LEU cc_start: 0.8069 (mt) cc_final: 0.7730 (mt) REVERT: B 57 ARG cc_start: 0.8780 (ttm170) cc_final: 0.8399 (ttm-80) REVERT: B 59 MET cc_start: 0.7443 (mmt) cc_final: 0.7103 (mmt) REVERT: B 69 GLN cc_start: 0.7766 (tp40) cc_final: 0.7468 (tp40) REVERT: B 73 HIS cc_start: 0.7562 (m90) cc_final: 0.7305 (m90) REVERT: B 75 ARG cc_start: 0.8577 (mmt90) cc_final: 0.7801 (mmt90) REVERT: B 76 ASN cc_start: 0.8570 (m110) cc_final: 0.8283 (m-40) REVERT: B 96 MET cc_start: 0.7550 (pmm) cc_final: 0.7037 (pmm) REVERT: B 103 GLN cc_start: 0.8289 (tp40) cc_final: 0.7851 (tp40) REVERT: B 104 LEU cc_start: 0.8752 (tp) cc_final: 0.8266 (tp) REVERT: B 106 GLU cc_start: 0.7988 (tt0) cc_final: 0.7559 (tt0) REVERT: B 107 THR cc_start: 0.8850 (m) cc_final: 0.8511 (p) REVERT: B 114 GLU cc_start: 0.7741 (mp0) cc_final: 0.7475 (mp0) REVERT: B 117 LEU cc_start: 0.8629 (mt) cc_final: 0.8411 (tp) REVERT: B 118 GLN cc_start: 0.8563 (OUTLIER) cc_final: 0.8328 (pp30) REVERT: B 121 ARG cc_start: 0.7827 (mtm110) cc_final: 0.7212 (mtm110) REVERT: B 124 LEU cc_start: 0.8686 (mt) cc_final: 0.8088 (mt) REVERT: B 127 LYS cc_start: 0.8992 (mmtt) cc_final: 0.8721 (mmtt) REVERT: B 133 CYS cc_start: 0.7826 (p) cc_final: 0.7415 (t) REVERT: B 136 LEU cc_start: 0.8430 (mt) cc_final: 0.8070 (mt) REVERT: B 141 ASP cc_start: 0.8497 (t70) cc_final: 0.8279 (t0) REVERT: B 149 LYS cc_start: 0.8603 (tttt) cc_final: 0.8300 (tttt) REVERT: B 153 LYS cc_start: 0.8949 (tttt) cc_final: 0.8406 (tptt) REVERT: B 154 ARG cc_start: 0.8126 (mtt180) cc_final: 0.7317 (mtm110) REVERT: B 155 MET cc_start: 0.8243 (tpp) cc_final: 0.7996 (tpp) REVERT: B 158 HIS cc_start: 0.7996 (t-90) cc_final: 0.7595 (t-90) REVERT: B 169 PHE cc_start: 0.8933 (t80) cc_final: 0.8281 (t80) REVERT: B 171 GLN cc_start: 0.8960 (pt0) cc_final: 0.8531 (pp30) REVERT: B 253 MET cc_start: 0.5897 (tpp) cc_final: 0.5613 (tpt) REVERT: B 256 PHE cc_start: 0.7456 (t80) cc_final: 0.7134 (t80) REVERT: B 260 ARG cc_start: 0.4907 (mpt180) cc_final: 0.3512 (mmt-90) REVERT: B 271 PHE cc_start: 0.7192 (m-80) cc_final: 0.5845 (m-80) REVERT: B 296 TYR cc_start: 0.7248 (m-80) cc_final: 0.6212 (m-80) REVERT: B 353 PHE cc_start: 0.8436 (t80) cc_final: 0.7823 (t80) REVERT: B 357 GLN cc_start: 0.7653 (mp10) cc_final: 0.7189 (mp10) REVERT: B 360 TRP cc_start: 0.7088 (m100) cc_final: 0.6430 (m100) REVERT: B 361 PHE cc_start: 0.7698 (m-10) cc_final: 0.7369 (m-10) REVERT: B 375 LEU cc_start: 0.8444 (mt) cc_final: 0.8180 (mt) REVERT: H 425 LEU cc_start: 0.5602 (tt) cc_final: 0.5256 (mt) REVERT: H 480 LYS cc_start: 0.8708 (mttp) cc_final: 0.7579 (tptp) REVERT: H 484 ILE cc_start: 0.8984 (tp) cc_final: 0.8341 (tp) REVERT: H 487 PHE cc_start: 0.8911 (m-10) cc_final: 0.8296 (m-10) REVERT: H 493 ILE cc_start: 0.8743 (tp) cc_final: 0.8459 (tp) REVERT: H 494 PHE cc_start: 0.8937 (m-10) cc_final: 0.8604 (m-10) REVERT: H 495 GLU cc_start: 0.8106 (pp20) cc_final: 0.7799 (tm-30) REVERT: H 532 LYS cc_start: 0.9090 (mmmt) cc_final: 0.8764 (mtmm) REVERT: H 537 GLU cc_start: 0.8615 (pt0) cc_final: 0.7690 (tm-30) REVERT: H 549 LEU cc_start: 0.8819 (mt) cc_final: 0.8459 (mt) REVERT: H 551 LYS cc_start: 0.8644 (pptt) cc_final: 0.8298 (pttt) REVERT: H 584 LEU cc_start: -0.0165 (tp) cc_final: -0.0752 (mt) REVERT: F 38 LYS cc_start: 0.8265 (mtmt) cc_final: 0.7975 (tptt) REVERT: F 39 ASN cc_start: 0.8210 (m-40) cc_final: 0.7912 (m-40) REVERT: F 41 ILE cc_start: 0.8638 (mm) cc_final: 0.8397 (mm) REVERT: F 42 GLN cc_start: 0.8547 (mt0) cc_final: 0.7860 (mt0) REVERT: F 43 GLU cc_start: 0.8148 (tp30) cc_final: 0.6988 (tp30) REVERT: F 44 ILE cc_start: 0.8929 (tt) cc_final: 0.8713 (tt) REVERT: F 45 GLN cc_start: 0.8691 (mm110) cc_final: 0.8251 (mp10) REVERT: F 46 ARG cc_start: 0.8606 (mtt180) cc_final: 0.7670 (mtm-85) REVERT: F 47 LYS cc_start: 0.8794 (mmmt) cc_final: 0.8519 (tptp) REVERT: F 53 SER cc_start: 0.8192 (t) cc_final: 0.7964 (t) REVERT: F 54 PHE cc_start: 0.8083 (m-10) cc_final: 0.7397 (m-10) REVERT: F 56 GLU cc_start: 0.8380 (pt0) cc_final: 0.7290 (pp20) REVERT: F 57 LEU cc_start: 0.8781 (mt) cc_final: 0.7816 (mt) REVERT: F 59 ARG cc_start: 0.8673 (mtp180) cc_final: 0.8362 (mtp180) REVERT: F 60 ASN cc_start: 0.8463 (m-40) cc_final: 0.8075 (m-40) REVERT: F 66 LEU cc_start: 0.8932 (tp) cc_final: 0.8536 (tt) REVERT: F 68 LYS cc_start: 0.8910 (mmtm) cc_final: 0.8628 (mmtp) REVERT: F 69 HIS cc_start: 0.8522 (m90) cc_final: 0.7871 (m90) REVERT: F 72 LYS cc_start: 0.8977 (tmmt) cc_final: 0.8522 (tmmt) REVERT: F 77 LEU cc_start: 0.9029 (tp) cc_final: 0.8805 (tp) REVERT: F 79 GLU cc_start: 0.8658 (tm-30) cc_final: 0.8366 (tm-30) REVERT: F 80 VAL cc_start: 0.9028 (t) cc_final: 0.8559 (p) REVERT: F 81 VAL cc_start: 0.9104 (m) cc_final: 0.8894 (p) REVERT: F 107 GLN cc_start: 0.8300 (tp40) cc_final: 0.7605 (tp-100) REVERT: F 112 HIS cc_start: 0.7738 (t70) cc_final: 0.6702 (t70) REVERT: F 116 MET cc_start: 0.7851 (ptm) cc_final: 0.7501 (ptm) REVERT: F 118 MET cc_start: 0.8716 (mmm) cc_final: 0.8416 (mmm) REVERT: F 121 ASP cc_start: 0.8598 (m-30) cc_final: 0.8319 (m-30) REVERT: F 126 MET cc_start: 0.8112 (ttp) cc_final: 0.7802 (ttp) REVERT: F 128 ARG cc_start: 0.7843 (mmm160) cc_final: 0.7379 (tpp80) REVERT: F 133 GLN cc_start: 0.8987 (tt0) cc_final: 0.8692 (tt0) REVERT: F 154 TYR cc_start: 0.7739 (t80) cc_final: 0.7277 (t80) REVERT: F 162 ARG cc_start: 0.8806 (ptm160) cc_final: 0.8390 (ptm160) REVERT: F 163 GLN cc_start: 0.8742 (mm-40) cc_final: 0.8321 (pp30) REVERT: F 165 LEU cc_start: 0.9064 (mt) cc_final: 0.8726 (pp) REVERT: F 168 MET cc_start: 0.8442 (ptp) cc_final: 0.8087 (ptp) REVERT: F 171 ARG cc_start: 0.8643 (ptm160) cc_final: 0.7993 (ptm-80) REVERT: F 173 ARG cc_start: 0.8771 (mtt180) cc_final: 0.8270 (tpp-160) REVERT: F 189 MET cc_start: 0.8231 (ppp) cc_final: 0.7754 (ppp) REVERT: F 190 LEU cc_start: 0.8517 (mt) cc_final: 0.8174 (mt) REVERT: F 193 LEU cc_start: 0.8775 (mt) cc_final: 0.8210 (mt) REVERT: F 199 SER cc_start: 0.8736 (m) cc_final: 0.8386 (p) REVERT: F 202 GLU cc_start: 0.8293 (mm-30) cc_final: 0.7531 (tp30) REVERT: F 204 ASP cc_start: 0.7749 (p0) cc_final: 0.7500 (p0) REVERT: F 206 GLU cc_start: 0.7641 (mm-30) cc_final: 0.6876 (mm-30) REVERT: F 209 PHE cc_start: 0.8102 (t80) cc_final: 0.7353 (t80) REVERT: F 216 PHE cc_start: 0.8294 (t80) cc_final: 0.7632 (t80) REVERT: F 222 GLN cc_start: 0.8409 (pp30) cc_final: 0.8086 (pp30) REVERT: F 224 PHE cc_start: 0.8653 (m-10) cc_final: 0.8397 (m-80) REVERT: F 234 ILE cc_start: 0.8951 (pt) cc_final: 0.8610 (pt) REVERT: F 235 LYS cc_start: 0.9031 (mmmt) cc_final: 0.8628 (mmtm) REVERT: F 245 ILE cc_start: 0.8296 (mm) cc_final: 0.7782 (mt) REVERT: F 249 MET cc_start: 0.8701 (mtt) cc_final: 0.8348 (mtt) REVERT: F 250 HIS cc_start: 0.8806 (m-70) cc_final: 0.8515 (m-70) REVERT: F 259 PRO cc_start: 0.9035 (Cg_exo) cc_final: 0.8528 (Cg_endo) REVERT: F 265 GLU cc_start: 0.8479 (tt0) cc_final: 0.8146 (tt0) REVERT: F 273 MET cc_start: 0.8296 (tmm) cc_final: 0.8025 (ttp) REVERT: F 286 HIS cc_start: 0.8359 (t-90) cc_final: 0.7607 (t70) REVERT: F 287 MET cc_start: 0.8386 (ptm) cc_final: 0.7811 (ptm) REVERT: F 288 LEU cc_start: 0.8922 (mt) cc_final: 0.8664 (mt) REVERT: F 290 ASN cc_start: 0.8823 (m110) cc_final: 0.8370 (m110) REVERT: F 295 ASP cc_start: 0.8482 (t0) cc_final: 0.8205 (t0) REVERT: F 299 MET cc_start: 0.9116 (mmp) cc_final: 0.8600 (mmm) REVERT: F 302 LEU cc_start: 0.9106 (mt) cc_final: 0.7910 (mt) REVERT: F 303 PHE cc_start: 0.8894 (m-10) cc_final: 0.8184 (m-80) REVERT: F 305 ARG cc_start: 0.8540 (mtm-85) cc_final: 0.8191 (mtm-85) REVERT: F 310 LEU cc_start: 0.9293 (mp) cc_final: 0.9038 (mm) REVERT: F 313 MET cc_start: 0.9225 (ptt) cc_final: 0.8836 (ptt) REVERT: F 314 CYS cc_start: 0.8715 (p) cc_final: 0.7472 (p) REVERT: F 317 MET cc_start: 0.8636 (ppp) cc_final: 0.8261 (ppp) REVERT: F 320 TYR cc_start: 0.8721 (t80) cc_final: 0.8341 (t80) REVERT: F 323 GLU cc_start: 0.9061 (tm-30) cc_final: 0.8833 (tm-30) REVERT: F 326 LYS cc_start: 0.9136 (mptt) cc_final: 0.8364 (mmtm) REVERT: F 337 ASN cc_start: 0.8558 (t0) cc_final: 0.8210 (t0) REVERT: F 340 ASP cc_start: 0.8563 (m-30) cc_final: 0.8147 (m-30) REVERT: F 342 ILE cc_start: 0.9093 (tt) cc_final: 0.8765 (pt) REVERT: F 347 ASP cc_start: 0.8611 (m-30) cc_final: 0.8356 (m-30) REVERT: F 349 LYS cc_start: 0.8981 (pptt) cc_final: 0.8336 (pptt) REVERT: F 351 ARG cc_start: 0.8770 (ptm-80) cc_final: 0.8472 (ptm160) REVERT: F 354 ARG cc_start: 0.8833 (ptp-170) cc_final: 0.8376 (ptt-90) REVERT: F 361 ASN cc_start: 0.8713 (m-40) cc_final: 0.8098 (p0) REVERT: F 366 PHE cc_start: 0.8908 (m-80) cc_final: 0.7984 (m-80) REVERT: F 367 LYS cc_start: 0.9215 (ptmm) cc_final: 0.8771 (ptpt) REVERT: F 376 TYR cc_start: 0.7782 (t80) cc_final: 0.7153 (t80) REVERT: F 383 ARG cc_start: 0.6753 (ttp-110) cc_final: 0.6466 (ttp-110) REVERT: F 409 GLU cc_start: 0.8186 (tm-30) cc_final: 0.7649 (tm-30) REVERT: F 413 ASP cc_start: 0.8393 (m-30) cc_final: 0.7458 (m-30) REVERT: F 428 PHE cc_start: 0.8260 (t80) cc_final: 0.7920 (t80) REVERT: F 433 LYS cc_start: 0.9232 (pttt) cc_final: 0.8843 (pttm) REVERT: F 436 LEU cc_start: 0.9189 (mt) cc_final: 0.8934 (mt) REVERT: F 450 SER cc_start: 0.8745 (t) cc_final: 0.7997 (p) REVERT: F 453 ASN cc_start: 0.9114 (m110) cc_final: 0.8872 (m110) REVERT: F 454 MET cc_start: 0.8615 (ptt) cc_final: 0.8078 (ptp) REVERT: F 459 LYS cc_start: 0.8405 (mttt) cc_final: 0.8138 (mptt) REVERT: F 473 MET cc_start: 0.7656 (mmp) cc_final: 0.6850 (mmm) REVERT: F 535 PHE cc_start: 0.8694 (t80) cc_final: 0.8249 (t80) REVERT: F 539 TYR cc_start: 0.6292 (t80) cc_final: 0.5826 (t80) REVERT: F 631 LEU cc_start: 0.8874 (mt) cc_final: 0.8653 (pp) REVERT: F 685 ASP cc_start: 0.8062 (t0) cc_final: 0.7679 (t0) REVERT: F 690 GLU cc_start: 0.8519 (tm-30) cc_final: 0.8087 (tm-30) REVERT: F 699 ARG cc_start: 0.8667 (mtp85) cc_final: 0.8098 (mtp85) REVERT: F 702 GLU cc_start: 0.8762 (mt-10) cc_final: 0.8178 (mt-10) REVERT: F 717 MET cc_start: 0.5984 (tmm) cc_final: 0.5538 (tmm) REVERT: F 725 GLU cc_start: 0.8222 (mp0) cc_final: 0.7933 (pm20) REVERT: F 733 ARG cc_start: 0.7535 (ptt-90) cc_final: 0.7325 (ptt-90) REVERT: F 734 PHE cc_start: 0.9007 (p90) cc_final: 0.8244 (p90) REVERT: D 32 LEU cc_start: 0.7740 (tp) cc_final: 0.7401 (tp) outliers start: 2 outliers final: 0 residues processed: 947 average time/residue: 0.4531 time to fit residues: 648.4093 Evaluate side-chains 868 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 867 time to evaluate : 3.160 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 303 optimal weight: 0.0370 chunk 319 optimal weight: 4.9990 chunk 291 optimal weight: 0.0270 chunk 310 optimal weight: 0.5980 chunk 187 optimal weight: 1.9990 chunk 135 optimal weight: 0.0570 chunk 244 optimal weight: 3.9990 chunk 95 optimal weight: 20.0000 chunk 280 optimal weight: 0.8980 chunk 293 optimal weight: 0.6980 chunk 309 optimal weight: 0.0670 overall best weight: 0.1572 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 48 HIS A 112 GLN A 205 ASN A 235 GLN ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 31 ASN C 100 ASN ** C 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 368 GLN ** C 379 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 729 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 28 GLN ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 166 GLN B 174 HIS B 278 ASN B 306 HIS ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 87 ASN ** F 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 134 ASN F 250 HIS F 435 HIS F 553 HIS ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5513 moved from start: 0.6425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 29211 Z= 0.191 Angle : 0.706 9.700 39405 Z= 0.368 Chirality : 0.046 0.360 4306 Planarity : 0.004 0.071 5063 Dihedral : 4.942 61.677 3863 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 19.33 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.37 % Favored : 91.34 % Rotamer: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.27 (0.14), residues: 3475 helix: 0.48 (0.13), residues: 1629 sheet: -0.43 (0.28), residues: 342 loop : -2.52 (0.15), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.003 TRP C 34 HIS 0.014 0.001 HIS F 490 PHE 0.034 0.002 PHE F 419 TYR 0.024 0.002 TYR A 88 ARG 0.017 0.001 ARG A 396 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 918 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 918 time to evaluate : 3.053 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: 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: 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: E 28 ASN cc_start: 0.6938 (t0) cc_final: 0.6003 (m-40) REVERT: E 50 MET cc_start: 0.4703 (ptt) cc_final: 0.4499 (ptt) REVERT: A 22 LYS cc_start: 0.8590 (tppt) cc_final: 0.8151 (tppt) REVERT: A 24 PHE cc_start: 0.8233 (m-80) cc_final: 0.7567 (m-80) REVERT: A 30 PHE cc_start: 0.8709 (m-80) cc_final: 0.7551 (m-80) REVERT: A 37 VAL cc_start: 0.7607 (m) cc_final: 0.7285 (p) REVERT: A 47 MET cc_start: 0.7333 (ttm) cc_final: 0.7009 (tmm) REVERT: A 57 ARG cc_start: 0.8124 (ttp-170) cc_final: 0.7892 (ttp80) REVERT: A 69 GLN cc_start: 0.8301 (tt0) cc_final: 0.7949 (tp40) REVERT: A 71 HIS cc_start: 0.8262 (m90) cc_final: 0.8058 (m90) REVERT: A 82 LEU cc_start: 0.8682 (tp) cc_final: 0.8456 (tp) REVERT: A 83 GLN cc_start: 0.8713 (tp40) cc_final: 0.8259 (tp40) REVERT: A 85 ILE cc_start: 0.8829 (mm) cc_final: 0.8615 (mm) REVERT: A 91 THR cc_start: 0.7939 (p) cc_final: 0.7705 (p) REVERT: A 105 TYR cc_start: 0.8120 (t80) cc_final: 0.7091 (t80) REVERT: A 109 CYS cc_start: 0.8299 (p) cc_final: 0.7989 (p) REVERT: A 117 LEU cc_start: 0.8587 (mt) cc_final: 0.8161 (tt) REVERT: A 119 ARG cc_start: 0.8343 (mtt180) cc_final: 0.8008 (tpp80) REVERT: A 120 CYS cc_start: 0.8911 (m) cc_final: 0.8258 (p) REVERT: A 121 ARG cc_start: 0.8356 (ttm170) cc_final: 0.7982 (ttm-80) REVERT: A 124 LEU cc_start: 0.9007 (mt) cc_final: 0.8425 (pp) REVERT: A 127 LYS cc_start: 0.8617 (mmtt) cc_final: 0.8356 (mmtt) REVERT: A 133 CYS cc_start: 0.8378 (p) cc_final: 0.7048 (t) REVERT: A 134 VAL cc_start: 0.8396 (t) cc_final: 0.8005 (p) REVERT: A 136 LEU cc_start: 0.8398 (mt) cc_final: 0.8060 (mt) REVERT: A 139 PHE cc_start: 0.8200 (t80) cc_final: 0.7722 (t80) REVERT: A 149 LYS cc_start: 0.8032 (tmtt) cc_final: 0.7782 (ttpp) REVERT: A 154 ARG cc_start: 0.7848 (mtp85) cc_final: 0.7503 (mtp-110) REVERT: A 155 MET cc_start: 0.8048 (tpp) cc_final: 0.7328 (tpp) REVERT: A 157 GLU cc_start: 0.8243 (pt0) cc_final: 0.7715 (mm-30) REVERT: A 159 LYS cc_start: 0.9129 (mttt) cc_final: 0.8747 (mttt) REVERT: A 160 PHE cc_start: 0.8224 (t80) cc_final: 0.7682 (t80) REVERT: A 169 PHE cc_start: 0.8724 (t80) cc_final: 0.8295 (t80) REVERT: A 172 LEU cc_start: 0.8079 (mt) cc_final: 0.7817 (mt) REVERT: A 180 ILE cc_start: 0.9208 (mt) cc_final: 0.8703 (mm) REVERT: A 187 ASN cc_start: 0.7872 (p0) cc_final: 0.7616 (p0) REVERT: A 189 GLU cc_start: 0.7308 (mm-30) cc_final: 0.6938 (mm-30) REVERT: A 199 MET cc_start: 0.8841 (mpp) cc_final: 0.8450 (mpp) REVERT: A 219 GLN cc_start: 0.8540 (mm-40) cc_final: 0.8187 (mm-40) REVERT: A 265 LYS cc_start: 0.7921 (tttp) cc_final: 0.7504 (ptmm) REVERT: A 315 ASP cc_start: 0.8166 (p0) cc_final: 0.7265 (p0) REVERT: A 317 ASP cc_start: 0.6680 (m-30) cc_final: 0.6051 (m-30) REVERT: A 350 PHE cc_start: 0.6887 (t80) cc_final: 0.6647 (t80) REVERT: A 361 PHE cc_start: 0.7470 (m-80) cc_final: 0.6852 (m-80) REVERT: A 366 MET cc_start: 0.8584 (ptp) cc_final: 0.8060 (ptt) REVERT: A 405 GLU cc_start: 0.5956 (tp30) cc_final: 0.5743 (mm-30) REVERT: A 430 CYS cc_start: 0.7479 (m) cc_final: 0.7195 (m) REVERT: A 443 PHE cc_start: 0.7016 (t80) cc_final: 0.6666 (t80) REVERT: A 507 ASN cc_start: 0.6298 (t0) cc_final: 0.6069 (t0) REVERT: A 573 TRP cc_start: 0.5379 (p90) cc_final: 0.4623 (p90) REVERT: A 587 TYR cc_start: 0.7207 (m-80) cc_final: 0.6747 (m-80) REVERT: G 340 ARG cc_start: 0.5936 (ttm110) cc_final: 0.5561 (mtt-85) REVERT: G 480 LYS cc_start: 0.8469 (mtmt) cc_final: 0.7907 (ptpp) REVERT: G 487 PHE cc_start: 0.8917 (m-80) cc_final: 0.8478 (m-80) REVERT: G 491 ILE cc_start: 0.9239 (mt) cc_final: 0.8946 (mt) REVERT: G 494 PHE cc_start: 0.8529 (m-10) cc_final: 0.8198 (m-10) REVERT: G 532 LYS cc_start: 0.8929 (mmmt) cc_final: 0.8411 (mmmt) REVERT: G 546 GLU cc_start: 0.8052 (mm-30) cc_final: 0.7394 (mt-10) REVERT: C 26 ASP cc_start: 0.8792 (t0) cc_final: 0.8428 (t0) REVERT: C 38 LYS cc_start: 0.8956 (mtmt) cc_final: 0.8313 (mmmm) REVERT: C 39 ASN cc_start: 0.8839 (m-40) cc_final: 0.8078 (t0) REVERT: C 47 LYS cc_start: 0.8811 (mppt) cc_final: 0.8545 (mmtm) REVERT: C 52 LEU cc_start: 0.8682 (mp) cc_final: 0.8113 (tp) REVERT: C 55 GLU cc_start: 0.8232 (mp0) cc_final: 0.7318 (pm20) REVERT: C 56 GLU cc_start: 0.8563 (mt-10) cc_final: 0.7774 (pt0) REVERT: C 58 TYR cc_start: 0.8159 (t80) cc_final: 0.7821 (t80) REVERT: C 59 ARG cc_start: 0.8338 (ttp80) cc_final: 0.7784 (ttp-110) REVERT: C 60 ASN cc_start: 0.8488 (m110) cc_final: 0.8083 (m110) REVERT: C 64 MET cc_start: 0.8439 (mtp) cc_final: 0.7779 (mtp) REVERT: C 68 LYS cc_start: 0.9092 (mmmt) cc_final: 0.8828 (mmtt) REVERT: C 71 GLU cc_start: 0.8283 (pm20) cc_final: 0.7845 (pm20) REVERT: C 72 LYS cc_start: 0.9054 (ptpp) cc_final: 0.8157 (ptpp) REVERT: C 73 LEU cc_start: 0.8610 (tp) cc_final: 0.8264 (tp) REVERT: C 77 LEU cc_start: 0.9112 (tp) cc_final: 0.8856 (tp) REVERT: C 78 ARG cc_start: 0.9010 (ttm110) cc_final: 0.8618 (ttp80) REVERT: C 83 GLU cc_start: 0.8448 (tm-30) cc_final: 0.7859 (tp30) REVERT: C 88 LYS cc_start: 0.9148 (mptt) cc_final: 0.8645 (mmmt) REVERT: C 101 PHE cc_start: 0.8578 (t80) cc_final: 0.8331 (t80) REVERT: C 102 LEU cc_start: 0.8940 (tt) cc_final: 0.8666 (tt) REVERT: C 111 ASP cc_start: 0.8940 (m-30) cc_final: 0.8686 (m-30) REVERT: C 116 MET cc_start: 0.7430 (ptm) cc_final: 0.6974 (ptm) REVERT: C 118 MET cc_start: 0.8660 (tpt) cc_final: 0.8218 (tmm) REVERT: C 122 ILE cc_start: 0.9031 (mm) cc_final: 0.8546 (mm) REVERT: C 124 MET cc_start: 0.7314 (ppp) cc_final: 0.6598 (ppp) REVERT: C 126 MET cc_start: 0.8064 (ptt) cc_final: 0.7781 (ptm) REVERT: C 128 ARG cc_start: 0.8615 (mmt90) cc_final: 0.7587 (tpp80) REVERT: C 130 TYR cc_start: 0.8543 (t80) cc_final: 0.8016 (t80) REVERT: C 140 TYR cc_start: 0.8792 (t80) cc_final: 0.8587 (t80) REVERT: C 141 ASN cc_start: 0.8282 (m110) cc_final: 0.8076 (m-40) REVERT: C 144 LEU cc_start: 0.8338 (mt) cc_final: 0.8032 (mt) REVERT: C 148 ARG cc_start: 0.8939 (tmm-80) cc_final: 0.8451 (ptm160) REVERT: C 149 ASP cc_start: 0.8461 (m-30) cc_final: 0.7802 (m-30) REVERT: C 150 GLN cc_start: 0.8049 (tm-30) cc_final: 0.7243 (tm-30) REVERT: C 151 VAL cc_start: 0.8671 (t) cc_final: 0.8421 (t) REVERT: C 154 TYR cc_start: 0.8153 (t80) cc_final: 0.7603 (t80) REVERT: C 162 ARG cc_start: 0.9016 (ptm160) cc_final: 0.8506 (ptm-80) REVERT: C 165 LEU cc_start: 0.9163 (mt) cc_final: 0.8860 (pp) REVERT: C 166 LEU cc_start: 0.8694 (mt) cc_final: 0.8320 (pp) REVERT: C 167 ASP cc_start: 0.8540 (t70) cc_final: 0.8153 (t70) REVERT: C 168 MET cc_start: 0.8907 (ptp) cc_final: 0.7874 (ptp) REVERT: C 172 GLU cc_start: 0.8089 (mm-30) cc_final: 0.7275 (mm-30) REVERT: C 173 ARG cc_start: 0.8317 (ptp90) cc_final: 0.8045 (ptt-90) REVERT: C 183 ILE cc_start: 0.8639 (pt) cc_final: 0.8070 (tp) REVERT: C 185 ASN cc_start: 0.8320 (t0) cc_final: 0.7699 (t0) REVERT: C 188 GLN cc_start: 0.8366 (pt0) cc_final: 0.7749 (pp30) REVERT: C 189 MET cc_start: 0.8760 (ptp) cc_final: 0.8442 (ptp) REVERT: C 190 LEU cc_start: 0.8852 (mt) cc_final: 0.8619 (mt) REVERT: C 191 MET cc_start: 0.8482 (ppp) cc_final: 0.8059 (ppp) REVERT: C 198 ARG cc_start: 0.8395 (ptm160) cc_final: 0.7624 (ptm-80) REVERT: C 202 GLU cc_start: 0.8255 (pm20) cc_final: 0.7849 (pm20) REVERT: C 204 ASP cc_start: 0.7699 (p0) cc_final: 0.7035 (p0) REVERT: C 205 PHE cc_start: 0.8349 (t80) cc_final: 0.7558 (t80) REVERT: C 206 GLU cc_start: 0.8460 (mm-30) cc_final: 0.8136 (mt-10) REVERT: C 209 PHE cc_start: 0.8857 (t80) cc_final: 0.8628 (t80) REVERT: C 216 PHE cc_start: 0.8675 (t80) cc_final: 0.8175 (t80) REVERT: C 217 PHE cc_start: 0.8496 (m-10) cc_final: 0.7850 (m-80) REVERT: C 219 MET cc_start: 0.8475 (mmp) cc_final: 0.8190 (mmp) REVERT: C 220 GLU cc_start: 0.8784 (pt0) cc_final: 0.8001 (pp20) REVERT: C 224 PHE cc_start: 0.8323 (m-10) cc_final: 0.7776 (m-10) REVERT: C 235 LYS cc_start: 0.9000 (ptpp) cc_final: 0.8792 (pttt) REVERT: C 238 GLU cc_start: 0.8617 (tp30) cc_final: 0.8298 (tp30) REVERT: C 243 GLU cc_start: 0.8462 (mt-10) cc_final: 0.7712 (mm-30) REVERT: C 244 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8240 (mm-30) REVERT: C 246 GLU cc_start: 0.8728 (tm-30) cc_final: 0.8096 (tm-30) REVERT: C 250 HIS cc_start: 0.9039 (m90) cc_final: 0.8789 (m90) REVERT: C 253 ASP cc_start: 0.9150 (t70) cc_final: 0.8746 (t0) REVERT: C 254 LYS cc_start: 0.8890 (tmtt) cc_final: 0.8307 (tptp) REVERT: C 255 SER cc_start: 0.8740 (m) cc_final: 0.7837 (p) REVERT: C 258 GLU cc_start: 0.8368 (mp0) cc_final: 0.7647 (mp0) REVERT: C 260 ILE cc_start: 0.8523 (mm) cc_final: 0.8290 (tp) REVERT: C 262 LYS cc_start: 0.9041 (tmmt) cc_final: 0.8645 (tptp) REVERT: C 271 LYS cc_start: 0.9032 (tmtt) cc_final: 0.8758 (tmtt) REVERT: C 272 HIS cc_start: 0.9125 (m-70) cc_final: 0.8772 (m-70) REVERT: C 286 HIS cc_start: 0.8209 (t-90) cc_final: 0.7611 (t-170) REVERT: C 290 ASN cc_start: 0.8277 (m110) cc_final: 0.7536 (m110) REVERT: C 295 ASP cc_start: 0.8246 (t0) cc_final: 0.7611 (t0) REVERT: C 299 MET cc_start: 0.9149 (mmp) cc_final: 0.8881 (mmm) REVERT: C 301 LYS cc_start: 0.8783 (pttm) cc_final: 0.8483 (pptt) REVERT: C 303 PHE cc_start: 0.9083 (m-80) cc_final: 0.8235 (m-80) REVERT: C 313 MET cc_start: 0.8589 (ptm) cc_final: 0.8109 (tmm) REVERT: C 317 MET cc_start: 0.8774 (ppp) cc_final: 0.8503 (ppp) REVERT: C 321 LEU cc_start: 0.8628 (tp) cc_final: 0.8159 (tp) REVERT: C 322 ARG cc_start: 0.8477 (mtm-85) cc_final: 0.8103 (ptt-90) REVERT: C 340 ASP cc_start: 0.8600 (m-30) cc_final: 0.7521 (m-30) REVERT: C 341 TYR cc_start: 0.8331 (t80) cc_final: 0.8094 (t80) REVERT: C 343 GLN cc_start: 0.8698 (mt0) cc_final: 0.8290 (mt0) REVERT: C 347 ASP cc_start: 0.8901 (m-30) cc_final: 0.8609 (m-30) REVERT: C 348 LEU cc_start: 0.9021 (pp) cc_final: 0.8808 (pp) REVERT: C 349 LYS cc_start: 0.9451 (pptt) cc_final: 0.9057 (pptt) REVERT: C 354 ARG cc_start: 0.8977 (ptt-90) cc_final: 0.8549 (tmm-80) REVERT: C 356 LEU cc_start: 0.9339 (tt) cc_final: 0.8794 (pp) REVERT: C 363 ASP cc_start: 0.8727 (t0) cc_final: 0.7812 (p0) REVERT: C 364 ARG cc_start: 0.8247 (mmp80) cc_final: 0.7625 (mmp80) REVERT: C 367 LYS cc_start: 0.8841 (tmtt) cc_final: 0.8206 (ttpp) REVERT: C 368 GLN cc_start: 0.9054 (pt0) cc_final: 0.8654 (pp30) REVERT: C 370 ILE cc_start: 0.9283 (pt) cc_final: 0.8744 (pt) REVERT: C 373 ASP cc_start: 0.7972 (t70) cc_final: 0.7507 (t0) REVERT: C 374 PHE cc_start: 0.8290 (m-10) cc_final: 0.7738 (m-80) REVERT: C 377 PHE cc_start: 0.8909 (p90) cc_final: 0.8448 (p90) REVERT: C 381 ASN cc_start: 0.6932 (t0) cc_final: 0.6592 (t0) REVERT: C 411 ILE cc_start: 0.8614 (tt) cc_final: 0.8187 (pt) REVERT: C 413 ASP cc_start: 0.7918 (m-30) cc_final: 0.6999 (m-30) REVERT: C 414 LYS cc_start: 0.8396 (ptpp) cc_final: 0.7989 (pttm) REVERT: C 416 MET cc_start: 0.7424 (ppp) cc_final: 0.7094 (ppp) REVERT: C 489 GLN cc_start: 0.8138 (pt0) cc_final: 0.7906 (pp30) REVERT: C 529 ARG cc_start: 0.8614 (tpp-160) cc_final: 0.8337 (tpp-160) REVERT: C 532 PHE cc_start: 0.8041 (t80) cc_final: 0.7812 (t80) REVERT: C 625 ARG cc_start: 0.7875 (tmt-80) cc_final: 0.7635 (tpt90) REVERT: C 694 LYS cc_start: 0.9125 (pttp) cc_final: 0.8480 (pttp) REVERT: C 700 LYS cc_start: 0.8717 (ptpt) cc_final: 0.8388 (ptpp) REVERT: C 734 PHE cc_start: 0.7715 (p90) cc_final: 0.6448 (p90) REVERT: B 15 VAL cc_start: 0.8844 (p) cc_final: 0.8630 (m) REVERT: B 19 GLU cc_start: 0.8346 (tm-30) cc_final: 0.8131 (tm-30) REVERT: B 20 GLN cc_start: 0.8660 (tp-100) cc_final: 0.8211 (tp-100) REVERT: B 22 LYS cc_start: 0.8662 (tppt) cc_final: 0.7699 (tppt) REVERT: B 26 GLU cc_start: 0.8424 (mt-10) cc_final: 0.7956 (mt-10) REVERT: B 27 GLN cc_start: 0.8383 (mm110) cc_final: 0.7803 (mm110) REVERT: B 28 GLN cc_start: 0.8525 (tm130) cc_final: 0.8179 (tm-30) REVERT: B 45 HIS cc_start: 0.6529 (m170) cc_final: 0.6127 (m170) REVERT: B 49 LEU cc_start: 0.7982 (mt) cc_final: 0.7694 (mt) REVERT: B 57 ARG cc_start: 0.8496 (ttm170) cc_final: 0.8147 (ttm-80) REVERT: B 59 MET cc_start: 0.7136 (mmt) cc_final: 0.6877 (mmt) REVERT: B 60 PHE cc_start: 0.8359 (m-10) cc_final: 0.8003 (m-10) REVERT: B 69 GLN cc_start: 0.7673 (tp40) cc_final: 0.7171 (tp40) REVERT: B 71 HIS cc_start: 0.8323 (m-70) cc_final: 0.8076 (m-70) REVERT: B 76 ASN cc_start: 0.8590 (m110) cc_final: 0.8286 (m-40) REVERT: B 96 MET cc_start: 0.7548 (pmm) cc_final: 0.7131 (pmm) REVERT: B 104 LEU cc_start: 0.8705 (tp) cc_final: 0.8168 (tp) REVERT: B 106 GLU cc_start: 0.7977 (tt0) cc_final: 0.7754 (tt0) REVERT: B 107 THR cc_start: 0.8764 (m) cc_final: 0.8456 (p) REVERT: B 114 GLU cc_start: 0.7541 (mp0) cc_final: 0.7335 (mp0) REVERT: B 124 LEU cc_start: 0.8593 (mt) cc_final: 0.7970 (mt) REVERT: B 127 LYS cc_start: 0.8965 (mmtt) cc_final: 0.8578 (mmtt) REVERT: B 129 ASN cc_start: 0.8974 (p0) cc_final: 0.8552 (p0) REVERT: B 136 LEU cc_start: 0.8406 (mt) cc_final: 0.8062 (mt) REVERT: B 139 PHE cc_start: 0.8678 (t80) cc_final: 0.8383 (t80) REVERT: B 141 ASP cc_start: 0.8452 (t70) cc_final: 0.8166 (t0) REVERT: B 146 GLU cc_start: 0.7788 (pm20) cc_final: 0.7084 (pm20) REVERT: B 149 LYS cc_start: 0.8633 (tttt) cc_final: 0.7967 (tttt) REVERT: B 150 GLN cc_start: 0.8860 (mm110) cc_final: 0.8462 (mm-40) REVERT: B 153 LYS cc_start: 0.8896 (tttt) cc_final: 0.8330 (tptt) REVERT: B 154 ARG cc_start: 0.8039 (mtt180) cc_final: 0.7225 (ttm-80) REVERT: B 155 MET cc_start: 0.8134 (tpp) cc_final: 0.7768 (tpp) REVERT: B 157 GLU cc_start: 0.8055 (mm-30) cc_final: 0.7741 (mm-30) REVERT: B 158 HIS cc_start: 0.7609 (t-90) cc_final: 0.7399 (t-90) REVERT: B 169 PHE cc_start: 0.8742 (t80) cc_final: 0.7950 (t80) REVERT: B 171 GLN cc_start: 0.8922 (pt0) cc_final: 0.8387 (pp30) REVERT: B 184 ASP cc_start: 0.8154 (m-30) cc_final: 0.7361 (t0) REVERT: B 201 TRP cc_start: 0.7641 (t60) cc_final: 0.7289 (t60) REVERT: B 260 ARG cc_start: 0.4270 (mpt180) cc_final: 0.3433 (mmt180) REVERT: B 291 GLN cc_start: 0.8470 (mp10) cc_final: 0.8070 (mp10) REVERT: B 296 TYR cc_start: 0.7286 (m-80) cc_final: 0.6138 (m-80) REVERT: B 350 PHE cc_start: 0.7573 (t80) cc_final: 0.7362 (t80) REVERT: B 353 PHE cc_start: 0.8397 (t80) cc_final: 0.7795 (t80) REVERT: B 357 GLN cc_start: 0.7411 (mp10) cc_final: 0.5703 (mp10) REVERT: B 361 PHE cc_start: 0.7491 (m-10) cc_final: 0.7187 (m-10) REVERT: B 371 ILE cc_start: 0.5561 (tp) cc_final: 0.4760 (tp) REVERT: B 372 LYS cc_start: 0.7929 (mtmm) cc_final: 0.7577 (mtmm) REVERT: B 375 LEU cc_start: 0.8377 (mt) cc_final: 0.8116 (mt) REVERT: B 415 LEU cc_start: 0.7973 (mt) cc_final: 0.7626 (mm) REVERT: H 425 LEU cc_start: 0.5586 (tt) cc_final: 0.5314 (mt) REVERT: H 470 TYR cc_start: 0.8376 (t80) cc_final: 0.8089 (t80) REVERT: H 480 LYS cc_start: 0.8671 (mttp) cc_final: 0.7470 (tptp) REVERT: H 484 ILE cc_start: 0.8936 (tp) cc_final: 0.8190 (tp) REVERT: H 485 GLU cc_start: 0.8317 (tm-30) cc_final: 0.8071 (tm-30) REVERT: H 487 PHE cc_start: 0.8847 (m-10) cc_final: 0.8110 (m-10) REVERT: H 490 THR cc_start: 0.8445 (p) cc_final: 0.7917 (p) REVERT: H 493 ILE cc_start: 0.8649 (tp) cc_final: 0.8404 (tp) REVERT: H 494 PHE cc_start: 0.8771 (m-10) cc_final: 0.8405 (m-10) REVERT: H 495 GLU cc_start: 0.8079 (pp20) cc_final: 0.7734 (tm-30) REVERT: H 537 GLU cc_start: 0.8423 (pt0) cc_final: 0.7648 (tm-30) REVERT: H 549 LEU cc_start: 0.8793 (mt) cc_final: 0.8511 (mt) REVERT: H 551 LYS cc_start: 0.8531 (pptt) cc_final: 0.8231 (pttt) REVERT: F 39 ASN cc_start: 0.8176 (m-40) cc_final: 0.7890 (m-40) REVERT: F 42 GLN cc_start: 0.8508 (mt0) cc_final: 0.7893 (mt0) REVERT: F 43 GLU cc_start: 0.8089 (tp30) cc_final: 0.7135 (tp30) REVERT: F 44 ILE cc_start: 0.8946 (tt) cc_final: 0.8652 (pt) REVERT: F 45 GLN cc_start: 0.8565 (mm110) cc_final: 0.8060 (mm-40) REVERT: F 46 ARG cc_start: 0.8553 (mtt180) cc_final: 0.7963 (mtt180) REVERT: F 47 LYS cc_start: 0.8710 (mmmt) cc_final: 0.8293 (tptp) REVERT: F 54 PHE cc_start: 0.7906 (m-10) cc_final: 0.7430 (m-10) REVERT: F 56 GLU cc_start: 0.8263 (pt0) cc_final: 0.7492 (pp20) REVERT: F 57 LEU cc_start: 0.8648 (mt) cc_final: 0.7776 (mt) REVERT: F 59 ARG cc_start: 0.8655 (mtp180) cc_final: 0.8400 (mtp180) REVERT: F 64 MET cc_start: 0.8547 (mtt) cc_final: 0.8222 (mtt) REVERT: F 66 LEU cc_start: 0.8955 (tp) cc_final: 0.8620 (tt) REVERT: F 68 LYS cc_start: 0.8867 (mmtm) cc_final: 0.8483 (mmtp) REVERT: F 69 HIS cc_start: 0.8564 (m90) cc_final: 0.7764 (m90) REVERT: F 71 GLU cc_start: 0.8439 (pm20) cc_final: 0.8179 (pm20) REVERT: F 72 LYS cc_start: 0.8919 (tmmt) cc_final: 0.8421 (tmmt) REVERT: F 77 LEU cc_start: 0.9104 (tp) cc_final: 0.8840 (tp) REVERT: F 79 GLU cc_start: 0.8523 (tm-30) cc_final: 0.8203 (tm-30) REVERT: F 80 VAL cc_start: 0.8964 (t) cc_final: 0.8517 (p) REVERT: F 91 GLU cc_start: 0.7183 (mt-10) cc_final: 0.6872 (pt0) REVERT: F 111 ASP cc_start: 0.8182 (m-30) cc_final: 0.7845 (m-30) REVERT: F 112 HIS cc_start: 0.7766 (t70) cc_final: 0.6682 (t70) REVERT: F 116 MET cc_start: 0.7447 (ptm) cc_final: 0.7017 (ptm) REVERT: F 118 MET cc_start: 0.8645 (mmm) cc_final: 0.8283 (mmp) REVERT: F 121 ASP cc_start: 0.8413 (m-30) cc_final: 0.8082 (m-30) REVERT: F 126 MET cc_start: 0.8114 (ttp) cc_final: 0.7674 (ttp) REVERT: F 128 ARG cc_start: 0.7953 (mmm160) cc_final: 0.7363 (tpp80) REVERT: F 130 TYR cc_start: 0.7566 (t80) cc_final: 0.7095 (t80) REVERT: F 133 GLN cc_start: 0.8913 (tt0) cc_final: 0.8542 (tt0) REVERT: F 154 TYR cc_start: 0.7535 (t80) cc_final: 0.6964 (t80) REVERT: F 162 ARG cc_start: 0.8713 (ptm160) cc_final: 0.8292 (ptm160) REVERT: F 163 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8247 (pp30) REVERT: F 165 LEU cc_start: 0.9053 (mt) cc_final: 0.8717 (pp) REVERT: F 168 MET cc_start: 0.8384 (ptp) cc_final: 0.8038 (ptp) REVERT: F 171 ARG cc_start: 0.8602 (ptm160) cc_final: 0.8256 (ptm160) REVERT: F 173 ARG cc_start: 0.8742 (mtt180) cc_final: 0.8132 (tpp-160) REVERT: F 174 LYS cc_start: 0.9042 (mtmm) cc_final: 0.8684 (ptpt) REVERT: F 180 ARG cc_start: 0.8477 (ptp-110) cc_final: 0.7936 (mtp180) REVERT: F 189 MET cc_start: 0.8047 (ppp) cc_final: 0.7716 (ppp) REVERT: F 190 LEU cc_start: 0.8372 (mt) cc_final: 0.8055 (mt) REVERT: F 191 MET cc_start: 0.8567 (tpp) cc_final: 0.8178 (tpp) REVERT: F 193 LEU cc_start: 0.8677 (mt) cc_final: 0.8132 (mt) REVERT: F 199 SER cc_start: 0.8665 (m) cc_final: 0.8198 (p) REVERT: F 202 GLU cc_start: 0.8085 (mm-30) cc_final: 0.7015 (mm-30) REVERT: F 205 PHE cc_start: 0.8081 (t80) cc_final: 0.7675 (t80) REVERT: F 209 PHE cc_start: 0.8073 (t80) cc_final: 0.7386 (t80) REVERT: F 216 PHE cc_start: 0.8157 (t80) cc_final: 0.7449 (t80) REVERT: F 222 GLN cc_start: 0.8273 (pp30) cc_final: 0.7955 (pp30) REVERT: F 224 PHE cc_start: 0.8658 (m-10) cc_final: 0.8382 (m-80) REVERT: F 234 ILE cc_start: 0.8915 (pt) cc_final: 0.8710 (pt) REVERT: F 235 LYS cc_start: 0.8880 (mmmt) cc_final: 0.8405 (mmtp) REVERT: F 238 GLU cc_start: 0.8040 (tp30) cc_final: 0.7157 (tp30) REVERT: F 241 ILE cc_start: 0.8383 (mm) cc_final: 0.8142 (tp) REVERT: F 242 ASN cc_start: 0.8274 (m-40) cc_final: 0.7683 (m-40) REVERT: F 245 ILE cc_start: 0.8280 (mm) cc_final: 0.7777 (mt) REVERT: F 246 GLU cc_start: 0.8228 (tm-30) cc_final: 0.7746 (tm-30) REVERT: F 249 MET cc_start: 0.8593 (mtt) cc_final: 0.8305 (mtt) REVERT: F 250 HIS cc_start: 0.8633 (m170) cc_final: 0.7784 (m170) REVERT: F 259 PRO cc_start: 0.9063 (Cg_exo) cc_final: 0.8692 (Cg_endo) REVERT: F 265 GLU cc_start: 0.8204 (tt0) cc_final: 0.7721 (tt0) REVERT: F 274 LYS cc_start: 0.8391 (pttm) cc_final: 0.8010 (ptpp) REVERT: F 286 HIS cc_start: 0.8047 (t-90) cc_final: 0.7524 (t-90) REVERT: F 287 MET cc_start: 0.8028 (ptm) cc_final: 0.7693 (ptm) REVERT: F 295 ASP cc_start: 0.8371 (t0) cc_final: 0.7995 (t0) REVERT: F 299 MET cc_start: 0.9101 (mmp) cc_final: 0.8438 (mmm) REVERT: F 302 LEU cc_start: 0.9036 (mt) cc_final: 0.7754 (mt) REVERT: F 303 PHE cc_start: 0.8721 (m-10) cc_final: 0.7864 (m-80) REVERT: F 305 ARG cc_start: 0.8439 (mtm-85) cc_final: 0.8113 (mtm-85) REVERT: F 310 LEU cc_start: 0.9097 (mp) cc_final: 0.8794 (mm) REVERT: F 313 MET cc_start: 0.9158 (ptt) cc_final: 0.8735 (ptt) REVERT: F 314 CYS cc_start: 0.8644 (p) cc_final: 0.7397 (p) REVERT: F 317 MET cc_start: 0.8558 (ppp) cc_final: 0.8182 (ppp) REVERT: F 323 GLU cc_start: 0.9037 (tm-30) cc_final: 0.8816 (tm-30) REVERT: F 326 LYS cc_start: 0.9183 (mptt) cc_final: 0.8435 (mmtm) REVERT: F 337 ASN cc_start: 0.8492 (t0) cc_final: 0.8161 (t0) REVERT: F 340 ASP cc_start: 0.8481 (m-30) cc_final: 0.8244 (m-30) REVERT: F 342 ILE cc_start: 0.9358 (tt) cc_final: 0.9001 (pt) REVERT: F 343 GLN cc_start: 0.9020 (mm-40) cc_final: 0.8392 (mm-40) REVERT: F 347 ASP cc_start: 0.8446 (m-30) cc_final: 0.8098 (m-30) REVERT: F 351 ARG cc_start: 0.8635 (ptm-80) cc_final: 0.8298 (ptm160) REVERT: F 354 ARG cc_start: 0.8750 (ptp-170) cc_final: 0.8195 (ptt-90) REVERT: F 361 ASN cc_start: 0.8551 (m-40) cc_final: 0.7951 (p0) REVERT: F 364 ARG cc_start: 0.8728 (tmm160) cc_final: 0.8449 (ttp80) REVERT: F 366 PHE cc_start: 0.8672 (m-80) cc_final: 0.7759 (m-80) REVERT: F 367 LYS cc_start: 0.9158 (ptmm) cc_final: 0.8744 (ptpt) REVERT: F 373 ASP cc_start: 0.8008 (t0) cc_final: 0.7427 (t0) REVERT: F 374 PHE cc_start: 0.8146 (m-80) cc_final: 0.7778 (m-80) REVERT: F 376 TYR cc_start: 0.7290 (t80) cc_final: 0.7018 (t80) REVERT: F 394 ASP cc_start: 0.8304 (m-30) cc_final: 0.8009 (m-30) REVERT: F 409 GLU cc_start: 0.8140 (tm-30) cc_final: 0.7538 (tm-30) REVERT: F 412 LEU cc_start: 0.8970 (mt) cc_final: 0.8756 (mt) REVERT: F 413 ASP cc_start: 0.8345 (m-30) cc_final: 0.7334 (m-30) REVERT: F 419 PHE cc_start: 0.8311 (t80) cc_final: 0.7867 (t80) REVERT: F 429 GLU cc_start: 0.7970 (pp20) cc_final: 0.7633 (pp20) REVERT: F 433 LYS cc_start: 0.9173 (pttt) cc_final: 0.8831 (pttm) REVERT: F 436 LEU cc_start: 0.9187 (mt) cc_final: 0.8891 (mt) REVERT: F 450 SER cc_start: 0.8727 (t) cc_final: 0.8195 (p) REVERT: F 453 ASN cc_start: 0.9100 (m110) cc_final: 0.8798 (m110) REVERT: F 454 MET cc_start: 0.8459 (ptt) cc_final: 0.7861 (ptp) REVERT: F 473 MET cc_start: 0.7274 (mmp) cc_final: 0.6544 (mmm) REVERT: F 535 PHE cc_start: 0.8631 (t80) cc_final: 0.8148 (t80) REVERT: F 539 TYR cc_start: 0.5906 (t80) cc_final: 0.5566 (t80) REVERT: F 629 ARG cc_start: 0.8509 (mtt90) cc_final: 0.8282 (ptp-110) REVERT: F 689 LYS cc_start: 0.8968 (ptmt) cc_final: 0.8707 (pttp) REVERT: F 690 GLU cc_start: 0.8348 (tm-30) cc_final: 0.7978 (tm-30) REVERT: F 699 ARG cc_start: 0.8655 (mtp85) cc_final: 0.7934 (mtp85) REVERT: F 702 GLU cc_start: 0.8757 (mt-10) cc_final: 0.8242 (mt-10) REVERT: F 717 MET cc_start: 0.5851 (tmm) cc_final: 0.5644 (tmm) REVERT: F 725 GLU cc_start: 0.8031 (mp0) cc_final: 0.7712 (pm20) REVERT: F 734 PHE cc_start: 0.8892 (p90) cc_final: 0.8597 (p90) REVERT: D 32 LEU cc_start: 0.7336 (tp) cc_final: 0.7055 (tp) outliers start: 0 outliers final: 0 residues processed: 918 average time/residue: 0.4709 time to fit residues: 658.2294 Evaluate side-chains 861 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 861 time to evaluate : 3.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 204 optimal weight: 3.9990 chunk 328 optimal weight: 0.3980 chunk 200 optimal weight: 0.0170 chunk 155 optimal weight: 5.9990 chunk 228 optimal weight: 0.1980 chunk 344 optimal weight: 0.8980 chunk 317 optimal weight: 1.9990 chunk 274 optimal weight: 0.7980 chunk 28 optimal weight: 0.9980 chunk 212 optimal weight: 0.7980 chunk 168 optimal weight: 10.0000 overall best weight: 0.4418 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 GLN A 205 ASN ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 566 HIS ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 100 ASN ** C 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 379 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 729 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 28 GLN ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5543 moved from start: 0.6558 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 29211 Z= 0.196 Angle : 0.709 11.764 39405 Z= 0.372 Chirality : 0.046 0.296 4306 Planarity : 0.005 0.075 5063 Dihedral : 4.911 59.891 3863 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 19.82 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.69 % Favored : 91.02 % Rotamer: Outliers : 0.00 % Allowed : 0.28 % Favored : 99.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.19 (0.14), residues: 3475 helix: 0.54 (0.13), residues: 1627 sheet: -0.40 (0.28), residues: 349 loop : -2.48 (0.15), residues: 1499 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP A 201 HIS 0.011 0.001 HIS A 174 PHE 0.031 0.002 PHE F 374 TYR 0.029 0.001 TYR F 387 ARG 0.016 0.001 ARG C 383 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6950 Ramachandran restraints generated. 3475 Oldfield, 0 Emsley, 3475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 908 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 908 time to evaluate : 3.199 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: 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: 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: E 28 ASN cc_start: 0.7069 (t0) cc_final: 0.6161 (m-40) REVERT: A 19 GLU cc_start: 0.8018 (pp20) cc_final: 0.7697 (pp20) REVERT: A 22 LYS cc_start: 0.8540 (tppt) cc_final: 0.8104 (tppt) REVERT: A 24 PHE cc_start: 0.7961 (m-80) cc_final: 0.7134 (m-80) REVERT: A 30 PHE cc_start: 0.8544 (m-80) cc_final: 0.7204 (m-80) REVERT: A 37 VAL cc_start: 0.7612 (m) cc_final: 0.7304 (p) REVERT: A 47 MET cc_start: 0.7416 (ttm) cc_final: 0.7139 (ttp) REVERT: A 83 GLN cc_start: 0.8705 (tp40) cc_final: 0.8260 (tp40) REVERT: A 91 THR cc_start: 0.7861 (p) cc_final: 0.7599 (p) REVERT: A 93 ASN cc_start: 0.8254 (p0) cc_final: 0.7957 (p0) REVERT: A 94 LEU cc_start: 0.7890 (tp) cc_final: 0.7244 (pp) REVERT: A 96 MET cc_start: 0.7388 (pmm) cc_final: 0.7061 (pmm) REVERT: A 105 TYR cc_start: 0.8181 (t80) cc_final: 0.7303 (t80) REVERT: A 109 CYS cc_start: 0.8367 (p) cc_final: 0.7932 (p) REVERT: A 117 LEU cc_start: 0.8630 (mt) cc_final: 0.8168 (tt) REVERT: A 119 ARG cc_start: 0.8713 (mtt180) cc_final: 0.7716 (tpp80) REVERT: A 120 CYS cc_start: 0.8963 (m) cc_final: 0.8269 (p) REVERT: A 121 ARG cc_start: 0.8338 (ttm170) cc_final: 0.8076 (ttm-80) REVERT: A 124 LEU cc_start: 0.9111 (mt) cc_final: 0.8517 (pp) REVERT: A 127 LYS cc_start: 0.8613 (mmtt) cc_final: 0.8320 (mmtt) REVERT: A 133 CYS cc_start: 0.8437 (p) cc_final: 0.7076 (t) REVERT: A 134 VAL cc_start: 0.8411 (t) cc_final: 0.8039 (p) REVERT: A 136 LEU cc_start: 0.8408 (mt) cc_final: 0.8092 (mt) REVERT: A 139 PHE cc_start: 0.8232 (t80) cc_final: 0.7726 (t80) REVERT: A 147 GLU cc_start: 0.8158 (pm20) cc_final: 0.7453 (pm20) REVERT: A 154 ARG cc_start: 0.7787 (mtp85) cc_final: 0.7185 (mtp180) REVERT: A 155 MET cc_start: 0.8081 (tpp) cc_final: 0.7292 (tpp) REVERT: A 157 GLU cc_start: 0.8208 (pt0) cc_final: 0.7764 (mm-30) REVERT: A 159 LYS cc_start: 0.9165 (mttt) cc_final: 0.8771 (mttt) REVERT: A 160 PHE cc_start: 0.8252 (t80) cc_final: 0.7848 (t80) REVERT: A 169 PHE cc_start: 0.8726 (t80) cc_final: 0.8297 (t80) REVERT: A 172 LEU cc_start: 0.8112 (mt) cc_final: 0.7754 (mt) REVERT: A 173 SER cc_start: 0.8508 (t) cc_final: 0.8266 (t) REVERT: A 176 LEU cc_start: 0.9096 (mt) cc_final: 0.8857 (mt) REVERT: A 180 ILE cc_start: 0.9248 (mt) cc_final: 0.8867 (mt) REVERT: A 181 LEU cc_start: 0.8941 (mt) cc_final: 0.8733 (mt) REVERT: A 190 LYS cc_start: 0.7538 (pttp) cc_final: 0.7165 (ttpp) REVERT: A 199 MET cc_start: 0.8869 (mpp) cc_final: 0.8457 (mpp) REVERT: A 201 TRP cc_start: 0.8270 (t60) cc_final: 0.8006 (t60) REVERT: A 211 GLN cc_start: 0.8437 (pm20) cc_final: 0.7816 (pm20) REVERT: A 212 TYR cc_start: 0.7993 (m-80) cc_final: 0.7519 (m-80) REVERT: A 219 GLN cc_start: 0.8526 (mm-40) cc_final: 0.8219 (mm-40) REVERT: A 286 VAL cc_start: 0.7213 (p) cc_final: 0.6918 (p) REVERT: A 315 ASP cc_start: 0.8168 (p0) cc_final: 0.7312 (p0) REVERT: A 317 ASP cc_start: 0.6601 (m-30) cc_final: 0.6062 (m-30) REVERT: A 350 PHE cc_start: 0.6862 (t80) cc_final: 0.6651 (t80) REVERT: A 361 PHE cc_start: 0.7542 (m-80) cc_final: 0.6872 (m-80) REVERT: A 366 MET cc_start: 0.8542 (ptp) cc_final: 0.7719 (ptt) REVERT: A 430 CYS cc_start: 0.7442 (m) cc_final: 0.7137 (m) REVERT: A 443 PHE cc_start: 0.7031 (t80) cc_final: 0.6763 (t80) REVERT: A 507 ASN cc_start: 0.6275 (t0) cc_final: 0.5995 (t0) REVERT: A 573 TRP cc_start: 0.5368 (p90) cc_final: 0.4519 (p90) REVERT: A 587 TYR cc_start: 0.7060 (m-80) cc_final: 0.6805 (m-80) REVERT: G 340 ARG cc_start: 0.5927 (ttm110) cc_final: 0.5565 (mtt-85) REVERT: G 403 GLU cc_start: 0.5987 (tp30) cc_final: 0.5319 (mm-30) REVERT: G 487 PHE cc_start: 0.8914 (m-80) cc_final: 0.8439 (m-80) REVERT: G 494 PHE cc_start: 0.8656 (m-10) cc_final: 0.8403 (m-10) REVERT: G 496 GLU cc_start: 0.8529 (pm20) cc_final: 0.8286 (pm20) REVERT: G 532 LYS cc_start: 0.8917 (mmmt) cc_final: 0.8411 (mmmt) REVERT: G 546 GLU cc_start: 0.8063 (mm-30) cc_final: 0.7458 (mt-10) REVERT: C 39 ASN cc_start: 0.8784 (m-40) cc_final: 0.8053 (t0) REVERT: C 47 LYS cc_start: 0.8814 (mppt) cc_final: 0.8571 (mmtm) REVERT: C 48 ASN cc_start: 0.8419 (t0) cc_final: 0.8192 (t0) REVERT: C 52 LEU cc_start: 0.8681 (mp) cc_final: 0.8386 (tp) REVERT: C 55 GLU cc_start: 0.8228 (mp0) cc_final: 0.7431 (pm20) REVERT: C 56 GLU cc_start: 0.8613 (mt-10) cc_final: 0.7802 (pt0) REVERT: C 58 TYR cc_start: 0.8146 (t80) cc_final: 0.7601 (t80) REVERT: C 59 ARG cc_start: 0.8333 (ttp80) cc_final: 0.7789 (ttp-110) REVERT: C 60 ASN cc_start: 0.8494 (m110) cc_final: 0.8144 (m110) REVERT: C 62 TYR cc_start: 0.8504 (t80) cc_final: 0.7564 (t80) REVERT: C 64 MET cc_start: 0.8558 (mtp) cc_final: 0.7840 (mtp) REVERT: C 68 LYS cc_start: 0.9032 (mmmt) cc_final: 0.8752 (mmtt) REVERT: C 71 GLU cc_start: 0.8190 (pm20) cc_final: 0.7790 (pm20) REVERT: C 72 LYS cc_start: 0.9094 (ptpp) cc_final: 0.8231 (ptpp) REVERT: C 77 LEU cc_start: 0.9127 (tp) cc_final: 0.8889 (tp) REVERT: C 78 ARG cc_start: 0.8979 (ttm110) cc_final: 0.8642 (ttp80) REVERT: C 83 GLU cc_start: 0.8425 (tm-30) cc_final: 0.8058 (tp30) REVERT: C 88 LYS cc_start: 0.9161 (mptt) cc_final: 0.8594 (mptt) REVERT: C 99 ASN cc_start: 0.8147 (p0) cc_final: 0.7803 (p0) REVERT: C 100 ASN cc_start: 0.8386 (m-40) cc_final: 0.8121 (m110) REVERT: C 102 LEU cc_start: 0.8933 (tt) cc_final: 0.8660 (tt) REVERT: C 111 ASP cc_start: 0.8931 (m-30) cc_final: 0.8683 (m-30) REVERT: C 116 MET cc_start: 0.7525 (ptm) cc_final: 0.7038 (ptm) REVERT: C 118 MET cc_start: 0.8639 (tpt) cc_final: 0.8222 (tmm) REVERT: C 122 ILE cc_start: 0.9143 (mm) cc_final: 0.8687 (mm) REVERT: C 124 MET cc_start: 0.7391 (ppp) cc_final: 0.6192 (tmm) REVERT: C 128 ARG cc_start: 0.8478 (mmt90) cc_final: 0.7415 (tpp80) REVERT: C 130 TYR cc_start: 0.8495 (t80) cc_final: 0.8083 (t80) REVERT: C 141 ASN cc_start: 0.8273 (m110) cc_final: 0.7987 (m110) REVERT: C 144 LEU cc_start: 0.8328 (mt) cc_final: 0.8020 (mt) REVERT: C 148 ARG cc_start: 0.8953 (tmm-80) cc_final: 0.8383 (ptm160) REVERT: C 149 ASP cc_start: 0.8469 (m-30) cc_final: 0.7872 (m-30) REVERT: C 150 GLN cc_start: 0.8199 (tm-30) cc_final: 0.7421 (tm-30) REVERT: C 151 VAL cc_start: 0.8904 (t) cc_final: 0.8625 (t) REVERT: C 154 TYR cc_start: 0.8194 (t80) cc_final: 0.7648 (t80) REVERT: C 159 ASP cc_start: 0.8602 (p0) cc_final: 0.8196 (p0) REVERT: C 162 ARG cc_start: 0.9016 (ptm160) cc_final: 0.8177 (ttp80) REVERT: C 165 LEU cc_start: 0.9166 (mt) cc_final: 0.8803 (pp) REVERT: C 167 ASP cc_start: 0.8552 (t70) cc_final: 0.7307 (m-30) REVERT: C 168 MET cc_start: 0.8882 (ptp) cc_final: 0.7923 (ptp) REVERT: C 171 ARG cc_start: 0.9078 (ptm160) cc_final: 0.8729 (ptt-90) REVERT: C 172 GLU cc_start: 0.8115 (mm-30) cc_final: 0.7269 (mm-30) REVERT: C 173 ARG cc_start: 0.8341 (ptp90) cc_final: 0.8116 (ptt-90) REVERT: C 183 ILE cc_start: 0.8660 (pt) cc_final: 0.8087 (tp) REVERT: C 185 ASN cc_start: 0.8338 (t0) cc_final: 0.7755 (t0) REVERT: C 188 GLN cc_start: 0.8327 (pt0) cc_final: 0.7760 (pp30) REVERT: C 189 MET cc_start: 0.8790 (ptp) cc_final: 0.8469 (ptp) REVERT: C 191 MET cc_start: 0.8495 (ppp) cc_final: 0.8062 (ppp) REVERT: C 198 ARG cc_start: 0.8420 (ptm160) cc_final: 0.7613 (ptm-80) REVERT: C 202 GLU cc_start: 0.8316 (pm20) cc_final: 0.7249 (pm20) REVERT: C 205 PHE cc_start: 0.8333 (t80) cc_final: 0.7638 (t80) REVERT: C 209 PHE cc_start: 0.8890 (t80) cc_final: 0.8667 (t80) REVERT: C 216 PHE cc_start: 0.8670 (t80) cc_final: 0.8184 (t80) REVERT: C 217 PHE cc_start: 0.8554 (m-10) cc_final: 0.7919 (m-80) REVERT: C 219 MET cc_start: 0.8275 (mmp) cc_final: 0.7977 (mmp) REVERT: C 220 GLU cc_start: 0.8775 (pt0) cc_final: 0.8112 (pp20) REVERT: C 224 PHE cc_start: 0.8308 (m-10) cc_final: 0.7850 (m-10) REVERT: C 238 GLU cc_start: 0.8728 (tp30) cc_final: 0.8444 (tp30) REVERT: C 243 GLU cc_start: 0.8464 (mt-10) cc_final: 0.7697 (mm-30) REVERT: C 244 GLU cc_start: 0.8845 (mm-30) cc_final: 0.8264 (mm-30) REVERT: C 246 GLU cc_start: 0.8691 (tm-30) cc_final: 0.8069 (tm-30) REVERT: C 250 HIS cc_start: 0.9047 (m90) cc_final: 0.8804 (m90) REVERT: C 253 ASP cc_start: 0.9152 (t70) cc_final: 0.8601 (t70) REVERT: C 254 LYS cc_start: 0.8884 (tmtt) cc_final: 0.8268 (tptp) REVERT: C 255 SER cc_start: 0.8738 (m) cc_final: 0.7743 (p) REVERT: C 258 GLU cc_start: 0.8356 (mp0) cc_final: 0.7604 (mp0) REVERT: C 260 ILE cc_start: 0.8559 (mm) cc_final: 0.8291 (tp) REVERT: C 262 LYS cc_start: 0.8993 (tmmt) cc_final: 0.8674 (tptp) REVERT: C 271 LYS cc_start: 0.9052 (tmtt) cc_final: 0.8752 (tmtt) REVERT: C 272 HIS cc_start: 0.9181 (m-70) cc_final: 0.8671 (m-70) REVERT: C 286 HIS cc_start: 0.8237 (t-90) cc_final: 0.7631 (t-170) REVERT: C 290 ASN cc_start: 0.8171 (m110) cc_final: 0.7361 (m-40) REVERT: C 295 ASP cc_start: 0.8243 (t0) cc_final: 0.7656 (t0) REVERT: C 299 MET cc_start: 0.9168 (mmp) cc_final: 0.8909 (mmm) REVERT: C 301 LYS cc_start: 0.8786 (pttm) cc_final: 0.8464 (pptt) REVERT: C 303 PHE cc_start: 0.9094 (m-80) cc_final: 0.8289 (m-80) REVERT: C 313 MET cc_start: 0.8593 (ptm) cc_final: 0.8153 (tmm) REVERT: C 317 MET cc_start: 0.8806 (ppp) cc_final: 0.8525 (ppp) REVERT: C 321 LEU cc_start: 0.8616 (tp) cc_final: 0.8109 (tp) REVERT: C 322 ARG cc_start: 0.8486 (mtm-85) cc_final: 0.8070 (ptt-90) REVERT: C 341 TYR cc_start: 0.8397 (t80) cc_final: 0.8172 (t80) REVERT: C 343 GLN cc_start: 0.8749 (mt0) cc_final: 0.8366 (mt0) REVERT: C 349 LYS cc_start: 0.9370 (pptt) cc_final: 0.9018 (pptt) REVERT: C 351 ARG cc_start: 0.8787 (ptp-170) cc_final: 0.8148 (ptt-90) REVERT: C 354 ARG cc_start: 0.9058 (ptt-90) cc_final: 0.8574 (tmm-80) REVERT: C 356 LEU cc_start: 0.9355 (tt) cc_final: 0.8891 (pp) REVERT: C 364 ARG cc_start: 0.8109 (mmp80) cc_final: 0.7727 (mmp80) REVERT: C 367 LYS cc_start: 0.8840 (tmtt) cc_final: 0.8469 (tptp) REVERT: C 368 GLN cc_start: 0.9106 (pt0) cc_final: 0.8619 (pp30) REVERT: C 370 ILE cc_start: 0.9285 (pt) cc_final: 0.8797 (pt) REVERT: C 374 PHE cc_start: 0.8359 (m-10) cc_final: 0.7880 (m-80) REVERT: C 411 ILE cc_start: 0.8640 (tt) cc_final: 0.8161 (pt) REVERT: C 413 ASP cc_start: 0.7985 (m-30) cc_final: 0.7065 (m-30) REVERT: C 414 LYS cc_start: 0.8396 (ptpp) cc_final: 0.8037 (pttm) REVERT: C 416 MET cc_start: 0.7432 (ppp) cc_final: 0.7125 (ppp) REVERT: C 419 PHE cc_start: 0.8096 (t80) cc_final: 0.7759 (t80) REVERT: C 434 GLN cc_start: 0.8363 (mt0) cc_final: 0.7988 (mt0) REVERT: C 454 MET cc_start: 0.8657 (ptp) cc_final: 0.8306 (ptt) REVERT: C 489 GLN cc_start: 0.8140 (pt0) cc_final: 0.7887 (pp30) REVERT: C 529 ARG cc_start: 0.8607 (tpp-160) cc_final: 0.8354 (tpp-160) REVERT: C 532 PHE cc_start: 0.8047 (t80) cc_final: 0.7818 (t80) REVERT: C 603 MET cc_start: 0.7508 (mtm) cc_final: 0.7293 (ptm) REVERT: C 625 ARG cc_start: 0.7886 (tmt-80) cc_final: 0.7498 (tpt90) REVERT: C 694 LYS cc_start: 0.9115 (pttp) cc_final: 0.8496 (pttp) REVERT: C 700 LYS cc_start: 0.8713 (ptpt) cc_final: 0.8464 (pttm) REVERT: C 734 PHE cc_start: 0.7748 (p90) cc_final: 0.6524 (p90) REVERT: B 15 VAL cc_start: 0.8874 (p) cc_final: 0.8627 (m) REVERT: B 20 GLN cc_start: 0.8659 (tp-100) cc_final: 0.8178 (tp-100) REVERT: B 22 LYS cc_start: 0.8655 (tppt) cc_final: 0.7757 (tppt) REVERT: B 25 TYR cc_start: 0.8181 (t80) cc_final: 0.7770 (t80) REVERT: B 26 GLU cc_start: 0.8481 (mt-10) cc_final: 0.7960 (mt-10) REVERT: B 27 GLN cc_start: 0.8494 (mm110) cc_final: 0.8035 (mm110) REVERT: B 28 GLN cc_start: 0.8543 (tm130) cc_final: 0.8136 (tm-30) REVERT: B 45 HIS cc_start: 0.6333 (m170) cc_final: 0.5992 (m170) REVERT: B 46 LYS cc_start: 0.7698 (pttp) cc_final: 0.7496 (pttp) REVERT: B 47 MET cc_start: 0.7288 (tmm) cc_final: 0.7076 (tmm) REVERT: B 49 LEU cc_start: 0.7904 (mt) cc_final: 0.7604 (mt) REVERT: B 57 ARG cc_start: 0.8662 (ttm170) cc_final: 0.7647 (ttm-80) REVERT: B 60 PHE cc_start: 0.8291 (m-10) cc_final: 0.8000 (m-10) REVERT: B 69 GLN cc_start: 0.7651 (tp40) cc_final: 0.7182 (tp40) REVERT: B 73 HIS cc_start: 0.7513 (m90) cc_final: 0.7301 (m90) REVERT: B 75 ARG cc_start: 0.8630 (mmt90) cc_final: 0.8297 (mmt90) REVERT: B 88 TYR cc_start: 0.8155 (t80) cc_final: 0.7927 (t80) REVERT: B 96 MET cc_start: 0.7571 (pmm) cc_final: 0.6101 (pmm) REVERT: B 103 GLN cc_start: 0.8225 (tp40) cc_final: 0.7777 (tp40) REVERT: B 104 LEU cc_start: 0.8671 (tp) cc_final: 0.8232 (tp) REVERT: B 106 GLU cc_start: 0.8012 (tt0) cc_final: 0.7544 (tt0) REVERT: B 107 THR cc_start: 0.8752 (m) cc_final: 0.8420 (p) REVERT: B 114 GLU cc_start: 0.7654 (mp0) cc_final: 0.7432 (mp0) REVERT: B 119 ARG cc_start: 0.8516 (ttm110) cc_final: 0.7956 (mmm-85) REVERT: B 121 ARG cc_start: 0.7767 (mtm110) cc_final: 0.7357 (mtm110) REVERT: B 124 LEU cc_start: 0.8687 (mt) cc_final: 0.8149 (mt) REVERT: B 127 LYS cc_start: 0.8936 (mmtt) cc_final: 0.8591 (mmtt) REVERT: B 129 ASN cc_start: 0.9034 (p0) cc_final: 0.8388 (p0) REVERT: B 136 LEU cc_start: 0.8455 (mt) cc_final: 0.8131 (mt) REVERT: B 139 PHE cc_start: 0.8515 (t80) cc_final: 0.8262 (t80) REVERT: B 141 ASP cc_start: 0.8373 (t70) cc_final: 0.8015 (t0) REVERT: B 149 LYS cc_start: 0.8670 (tttt) cc_final: 0.8293 (tttt) REVERT: B 153 LYS cc_start: 0.8920 (tttt) cc_final: 0.8451 (tptt) REVERT: B 155 MET cc_start: 0.8141 (tpp) cc_final: 0.7752 (tpp) REVERT: B 157 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7691 (mm-30) REVERT: B 158 HIS cc_start: 0.7754 (t-90) cc_final: 0.7468 (t-90) REVERT: B 159 LYS cc_start: 0.8491 (mttt) cc_final: 0.8156 (ptmm) REVERT: B 163 VAL cc_start: 0.8544 (m) cc_final: 0.7979 (m) REVERT: B 169 PHE cc_start: 0.8868 (t80) cc_final: 0.8172 (t80) REVERT: B 171 GLN cc_start: 0.8857 (pt0) cc_final: 0.8392 (pp30) REVERT: B 184 ASP cc_start: 0.7950 (m-30) cc_final: 0.7326 (t0) REVERT: B 201 TRP cc_start: 0.7681 (t60) cc_final: 0.7292 (t60) REVERT: B 256 PHE cc_start: 0.7485 (t80) cc_final: 0.6896 (t80) REVERT: B 260 ARG cc_start: 0.4540 (mpt180) cc_final: 0.3096 (mmt180) REVERT: B 268 MET cc_start: 0.7244 (tmm) cc_final: 0.7002 (tmm) REVERT: B 291 GLN cc_start: 0.8574 (mp10) cc_final: 0.8230 (mp10) REVERT: B 296 TYR cc_start: 0.7324 (m-80) cc_final: 0.6179 (m-80) REVERT: B 353 PHE cc_start: 0.8381 (t80) cc_final: 0.7790 (t80) REVERT: B 371 ILE cc_start: 0.5575 (tp) cc_final: 0.4839 (tp) REVERT: B 372 LYS cc_start: 0.7940 (mtmm) cc_final: 0.7592 (mtmm) REVERT: B 375 LEU cc_start: 0.8347 (mt) cc_final: 0.8019 (mt) REVERT: B 415 LEU cc_start: 0.8107 (mt) cc_final: 0.7800 (mm) REVERT: H 425 LEU cc_start: 0.5614 (tt) cc_final: 0.5355 (mt) REVERT: H 480 LYS cc_start: 0.8727 (mttp) cc_final: 0.7813 (tptp) REVERT: H 484 ILE cc_start: 0.8976 (tp) cc_final: 0.8260 (tp) REVERT: H 485 GLU cc_start: 0.8401 (tm-30) cc_final: 0.8159 (tm-30) REVERT: H 487 PHE cc_start: 0.8844 (m-10) cc_final: 0.8106 (m-10) REVERT: H 490 THR cc_start: 0.8464 (p) cc_final: 0.7953 (p) REVERT: H 491 ILE cc_start: 0.9157 (pt) cc_final: 0.8948 (pt) REVERT: H 493 ILE cc_start: 0.8663 (tp) cc_final: 0.8457 (tp) REVERT: H 494 PHE cc_start: 0.8904 (m-10) cc_final: 0.8579 (m-10) REVERT: H 495 GLU cc_start: 0.8186 (pp20) cc_final: 0.7864 (tm-30) REVERT: H 532 LYS cc_start: 0.9061 (mmmt) cc_final: 0.8725 (mptt) REVERT: H 537 GLU cc_start: 0.8460 (pt0) cc_final: 0.7501 (tm-30) REVERT: H 542 ARG cc_start: 0.8537 (ttp80) cc_final: 0.7870 (ttp80) REVERT: H 549 LEU cc_start: 0.8793 (mt) cc_final: 0.8518 (mt) REVERT: H 551 LYS cc_start: 0.8527 (pptt) cc_final: 0.8242 (pttt) REVERT: F 39 ASN cc_start: 0.8213 (m-40) cc_final: 0.7869 (m-40) REVERT: F 42 GLN cc_start: 0.8630 (mt0) cc_final: 0.7907 (tp40) REVERT: F 44 ILE cc_start: 0.8968 (tt) cc_final: 0.8731 (pt) REVERT: F 45 GLN cc_start: 0.8567 (mm110) cc_final: 0.8063 (mm-40) REVERT: F 46 ARG cc_start: 0.8634 (mtt180) cc_final: 0.7470 (mtm110) REVERT: F 47 LYS cc_start: 0.8714 (mmmt) cc_final: 0.8304 (tptp) REVERT: F 53 SER cc_start: 0.8224 (t) cc_final: 0.8003 (t) REVERT: F 54 PHE cc_start: 0.7928 (m-10) cc_final: 0.7406 (m-10) REVERT: F 56 GLU cc_start: 0.8268 (pt0) cc_final: 0.7264 (pp20) REVERT: F 57 LEU cc_start: 0.8656 (mt) cc_final: 0.7551 (mt) REVERT: F 59 ARG cc_start: 0.8635 (mtp180) cc_final: 0.8369 (mtp180) REVERT: F 60 ASN cc_start: 0.8490 (m-40) cc_final: 0.8112 (m110) REVERT: F 64 MET cc_start: 0.8593 (mtt) cc_final: 0.8314 (mtt) REVERT: F 66 LEU cc_start: 0.8942 (tp) cc_final: 0.8524 (tt) REVERT: F 68 LYS cc_start: 0.8894 (mmtm) cc_final: 0.8565 (mmtp) REVERT: F 69 HIS cc_start: 0.8516 (m90) cc_final: 0.7848 (m90) REVERT: F 71 GLU cc_start: 0.8418 (pm20) cc_final: 0.8215 (pm20) REVERT: F 72 LYS cc_start: 0.8975 (tmmt) cc_final: 0.8460 (tmmt) REVERT: F 79 GLU cc_start: 0.8563 (tm-30) cc_final: 0.8197 (tm-30) REVERT: F 91 GLU cc_start: 0.7197 (mt-10) cc_final: 0.6898 (pt0) REVERT: F 107 GLN cc_start: 0.8163 (tp40) cc_final: 0.7418 (tp-100) REVERT: F 118 MET cc_start: 0.8656 (mmm) cc_final: 0.8347 (mmp) REVERT: F 121 ASP cc_start: 0.8405 (m-30) cc_final: 0.8099 (m-30) REVERT: F 122 ILE cc_start: 0.9153 (mm) cc_final: 0.8949 (mt) REVERT: F 124 MET cc_start: 0.7775 (ptm) cc_final: 0.7451 (ptm) REVERT: F 126 MET cc_start: 0.8094 (ttp) cc_final: 0.7789 (ttp) REVERT: F 128 ARG cc_start: 0.7942 (mmm160) cc_final: 0.7361 (tpp80) REVERT: F 130 TYR cc_start: 0.7639 (t80) cc_final: 0.7375 (t80) REVERT: F 133 GLN cc_start: 0.8927 (tt0) cc_final: 0.8645 (tt0) REVERT: F 154 TYR cc_start: 0.7387 (t80) cc_final: 0.6961 (t80) REVERT: F 162 ARG cc_start: 0.8824 (ptm160) cc_final: 0.8382 (ptm160) REVERT: F 163 GLN cc_start: 0.8671 (mm-40) cc_final: 0.8242 (pp30) REVERT: F 165 LEU cc_start: 0.9081 (mt) cc_final: 0.8703 (pp) REVERT: F 168 MET cc_start: 0.8460 (ptp) cc_final: 0.8159 (ptp) REVERT: F 171 ARG cc_start: 0.8604 (ptm160) cc_final: 0.8074 (ptm-80) REVERT: F 172 GLU cc_start: 0.8078 (mm-30) cc_final: 0.7848 (mm-30) REVERT: F 173 ARG cc_start: 0.8770 (mtt180) cc_final: 0.8121 (tpp-160) REVERT: F 174 LYS cc_start: 0.9011 (mtmm) cc_final: 0.8649 (ptpt) REVERT: F 189 MET cc_start: 0.8099 (ppp) cc_final: 0.7820 (ppp) REVERT: F 190 LEU cc_start: 0.8378 (mt) cc_final: 0.7992 (tp) REVERT: F 191 MET cc_start: 0.8585 (tpp) cc_final: 0.8108 (tpp) REVERT: F 193 LEU cc_start: 0.8705 (mt) cc_final: 0.8176 (mt) REVERT: F 199 SER cc_start: 0.8659 (m) cc_final: 0.8186 (p) REVERT: F 202 GLU cc_start: 0.8143 (mm-30) cc_final: 0.6973 (mm-30) REVERT: F 205 PHE cc_start: 0.8255 (t80) cc_final: 0.7912 (t80) REVERT: F 206 GLU cc_start: 0.7818 (mm-30) cc_final: 0.7245 (mm-30) REVERT: F 209 PHE cc_start: 0.8060 (t80) cc_final: 0.7512 (t80) REVERT: F 216 PHE cc_start: 0.8104 (t80) cc_final: 0.7419 (t80) REVERT: F 222 GLN cc_start: 0.8288 (pp30) cc_final: 0.7961 (pp30) REVERT: F 224 PHE cc_start: 0.8609 (m-10) cc_final: 0.8392 (m-10) REVERT: F 235 LYS cc_start: 0.8882 (mmmt) cc_final: 0.8401 (mmtp) REVERT: F 238 GLU cc_start: 0.8065 (tp30) cc_final: 0.7159 (tp30) REVERT: F 241 ILE cc_start: 0.8377 (mm) cc_final: 0.8144 (tp) REVERT: F 242 ASN cc_start: 0.8277 (m-40) cc_final: 0.7639 (m-40) REVERT: F 245 ILE cc_start: 0.8349 (mm) cc_final: 0.7990 (mt) REVERT: F 259 PRO cc_start: 0.8960 (Cg_exo) cc_final: 0.8740 (Cg_endo) REVERT: F 265 GLU cc_start: 0.8238 (tt0) cc_final: 0.7887 (tt0) REVERT: F 273 MET cc_start: 0.7913 (ttp) cc_final: 0.7550 (ttp) REVERT: F 274 LYS cc_start: 0.8298 (pttm) cc_final: 0.7934 (ptpp) REVERT: F 286 HIS cc_start: 0.8204 (t-90) cc_final: 0.7369 (t70) REVERT: F 287 MET cc_start: 0.8272 (ptm) cc_final: 0.7982 (ptm) REVERT: F 294 GLU cc_start: 0.8063 (pm20) cc_final: 0.7800 (pm20) REVERT: F 295 ASP cc_start: 0.8413 (t0) cc_final: 0.8017 (t0) REVERT: F 299 MET cc_start: 0.9138 (mmp) cc_final: 0.8702 (mmm) REVERT: F 302 LEU cc_start: 0.9051 (mt) cc_final: 0.7878 (mt) REVERT: F 303 PHE cc_start: 0.8681 (m-10) cc_final: 0.7948 (m-10) REVERT: F 305 ARG cc_start: 0.8481 (mtm-85) cc_final: 0.8033 (mtm-85) REVERT: F 310 LEU cc_start: 0.9143 (mp) cc_final: 0.8773 (mm) REVERT: F 313 MET cc_start: 0.9092 (ptt) cc_final: 0.8695 (ptt) REVERT: F 314 CYS cc_start: 0.8656 (p) cc_final: 0.7452 (p) REVERT: F 317 MET cc_start: 0.8580 (ppp) cc_final: 0.8221 (ppp) REVERT: F 323 GLU cc_start: 0.9036 (tm-30) cc_final: 0.8786 (tm-30) REVERT: F 326 LYS cc_start: 0.9150 (mptt) cc_final: 0.8819 (mmtm) REVERT: F 337 ASN cc_start: 0.8428 (t0) cc_final: 0.8121 (t0) REVERT: F 340 ASP cc_start: 0.8506 (m-30) cc_final: 0.8049 (m-30) REVERT: F 342 ILE cc_start: 0.9330 (tt) cc_final: 0.9028 (pt) REVERT: F 343 GLN cc_start: 0.9036 (mm-40) cc_final: 0.8547 (mm-40) REVERT: F 354 ARG cc_start: 0.8769 (ptp-170) cc_final: 0.8285 (ptt-90) REVERT: F 361 ASN cc_start: 0.8578 (m-40) cc_final: 0.7994 (p0) REVERT: F 364 ARG cc_start: 0.8734 (tmm160) cc_final: 0.8287 (ttp80) REVERT: F 366 PHE cc_start: 0.8781 (m-80) cc_final: 0.7843 (m-80) REVERT: F 367 LYS cc_start: 0.9172 (ptmm) cc_final: 0.8671 (ptpt) REVERT: F 374 PHE cc_start: 0.8218 (m-80) cc_final: 0.8007 (m-80) REVERT: F 394 ASP cc_start: 0.8225 (m-30) cc_final: 0.7869 (m-30) REVERT: F 409 GLU cc_start: 0.8163 (tm-30) cc_final: 0.7548 (tm-30) REVERT: F 413 ASP cc_start: 0.8371 (m-30) cc_final: 0.7328 (m-30) REVERT: F 417 VAL cc_start: 0.8401 (t) cc_final: 0.7566 (t) REVERT: F 419 PHE cc_start: 0.8361 (t80) cc_final: 0.8007 (t80) REVERT: F 429 GLU cc_start: 0.8020 (pp20) cc_final: 0.7690 (pp20) REVERT: F 433 LYS cc_start: 0.9142 (pttt) cc_final: 0.8823 (pttm) REVERT: F 436 LEU cc_start: 0.9207 (mt) cc_final: 0.8896 (mt) REVERT: F 450 SER cc_start: 0.8674 (t) cc_final: 0.8216 (p) REVERT: F 453 ASN cc_start: 0.9115 (m110) cc_final: 0.8836 (m110) REVERT: F 454 MET cc_start: 0.8475 (ptt) cc_final: 0.7858 (ptp) REVERT: F 473 MET cc_start: 0.7262 (mmp) cc_final: 0.6653 (mmm) REVERT: F 535 PHE cc_start: 0.8584 (t80) cc_final: 0.8135 (t80) REVERT: F 629 ARG cc_start: 0.8540 (mtt90) cc_final: 0.8325 (ptp-110) REVERT: F 690 GLU cc_start: 0.8348 (tm-30) cc_final: 0.8026 (tm-30) REVERT: F 699 ARG cc_start: 0.8643 (mtp85) cc_final: 0.7863 (mtp85) REVERT: F 702 GLU cc_start: 0.8782 (mt-10) cc_final: 0.8257 (mt-10) REVERT: F 717 MET cc_start: 0.5991 (tmm) cc_final: 0.5764 (tmm) REVERT: F 725 GLU cc_start: 0.8060 (mp0) cc_final: 0.7662 (pm20) REVERT: D 22 PHE cc_start: 0.5718 (m-80) cc_final: 0.5318 (m-80) REVERT: D 32 LEU cc_start: 0.7385 (tp) cc_final: 0.7130 (tp) outliers start: 0 outliers final: 0 residues processed: 908 average time/residue: 0.4307 time to fit residues: 590.4541 Evaluate side-chains 859 residues out of total 3179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 859 time to evaluate : 2.957 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 346 random chunks: chunk 218 optimal weight: 0.0050 chunk 292 optimal weight: 0.9980 chunk 84 optimal weight: 1.9990 chunk 253 optimal weight: 30.0000 chunk 40 optimal weight: 0.6980 chunk 76 optimal weight: 20.0000 chunk 274 optimal weight: 0.7980 chunk 115 optimal weight: 0.1980 chunk 282 optimal weight: 0.9980 chunk 34 optimal weight: 0.2980 chunk 50 optimal weight: 1.9990 overall best weight: 0.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 GLN A 205 ASN ** A 316 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 356 GLN A 566 HIS ** G 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 379 ASN C 423 GLN ** C 553 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 729 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 28 GLN ** B 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 174 HIS ** B 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 278 ASN ** B 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 42 GLN ** F 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 188 GLN ** F 551 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 719 HIS ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4448 r_free = 0.4448 target = 0.182652 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3925 r_free = 0.3925 target = 0.139895 restraints weight = 76720.514| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3995 r_free = 0.3995 target = 0.145125 restraints weight = 43641.713| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.4042 r_free = 0.4042 target = 0.148794 restraints weight = 28567.191| |-----------------------------------------------------------------------------| r_work (final): 0.4040 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6651 moved from start: 0.6649 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 29211 Z= 0.188 Angle : 0.698 11.759 39405 Z= 0.365 Chirality : 0.045 0.283 4306 Planarity : 0.005 0.065 5063 Dihedral : 4.818 57.853 3863 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 18.80 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.49 % Favored : 91.22 % Rotamer: Outliers : 0.00 % Allowed : 0.41 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.14 (0.14), residues: 3475 helix: 0.55 (0.13), residues: 1627 sheet: -0.35 (0.28), residues: 348 loop : -2.42 (0.15), residues: 1500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP A 201 HIS 0.009 0.001 HIS F 490 PHE 0.031 0.002 PHE F 419 TYR 0.037 0.001 TYR F 387 ARG 0.015 0.001 ARG C 383 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9666.50 seconds wall clock time: 172 minutes 23.78 seconds (10343.78 seconds total)