Starting phenix.real_space_refine on Wed Apr 10 13:57:57 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s4g_19711/04_2024/8s4g_19711.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s4g_19711/04_2024/8s4g_19711.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s4g_19711/04_2024/8s4g_19711.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s4g_19711/04_2024/8s4g_19711.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s4g_19711/04_2024/8s4g_19711.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s4g_19711/04_2024/8s4g_19711.pdb" } resolution = 3.2 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= 0.003 sd= 0.038 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 6 6.06 5 S 439 5.16 5 C 45537 2.51 5 N 12233 2.21 5 O 13198 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "L ASP 82": "OD1" <-> "OD2" Residue "L TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 112": "OE1" <-> "OE2" Residue "L GLU 163": "OE1" <-> "OE2" Residue "L PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 26": "OE1" <-> "OE2" Residue "D GLU 27": "OE1" <-> "OE2" Residue "D ASP 48": "OD1" <-> "OD2" Residue "A TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 670": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 837": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 945": "OE1" <-> "OE2" Residue "A PHE 949": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 969": "OD1" <-> "OD2" Residue "A ASP 982": "OD1" <-> "OD2" Residue "A ASP 1013": "OD1" <-> "OD2" Residue "A ASP 1018": "OD1" <-> "OD2" Residue "A GLU 1022": "OE1" <-> "OE2" Residue "A GLU 1242": "OE1" <-> "OE2" Residue "A GLU 1276": "OE1" <-> "OE2" Residue "A GLU 1284": "OE1" <-> "OE2" Residue "A TYR 1287": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1354": "OE1" <-> "OE2" Residue "A ASP 1397": "OD1" <-> "OD2" Residue "A PHE 1398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1402": "OE1" <-> "OE2" Residue "A GLU 1436": "OE1" <-> "OE2" Residue "A TYR 1610": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1741": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1752": "OE1" <-> "OE2" Residue "A TYR 1776": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1911": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 422": "OE1" <-> "OE2" Residue "N GLU 518": "OE1" <-> "OE2" Residue "I PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 162": "OD1" <-> "OD2" Residue "I GLU 430": "OE1" <-> "OE2" Residue "O PHE 516": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 517": "OD1" <-> "OD2" Residue "O TYR 614": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 390": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 418": "OD1" <-> "OD2" Residue "K TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 347": "OE1" <-> "OE2" Residue "G ASP 15": "OD1" <-> "OD2" Residue "G GLU 17": "OE1" <-> "OE2" Residue "G ASP 25": "OD1" <-> "OD2" Residue "W GLU 10": "OE1" <-> "OE2" Residue "W ASP 14": "OD1" <-> "OD2" Residue "W GLU 17": "OE1" <-> "OE2" Residue "W GLU 20": "OE1" <-> "OE2" Residue "M ASP 8": "OD1" <-> "OD2" Residue "M ASP 28": "OD1" <-> "OD2" Residue "M GLU 35": "OE1" <-> "OE2" Residue "M ASP 42": "OD1" <-> "OD2" Residue "M GLU 48": "OE1" <-> "OE2" Residue "M GLU 54": "OE1" <-> "OE2" Residue "H GLU 80": "OE1" <-> "OE2" Residue "H GLU 87": "OE1" <-> "OE2" Residue "H GLU 88": "OE1" <-> "OE2" Residue "H GLU 93": "OE1" <-> "OE2" Residue "H GLU 100": "OE1" <-> "OE2" Residue "J ASP 765": "OD1" <-> "OD2" Residue "P GLU 6": "OE1" <-> "OE2" Residue "P TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 81": "OD1" <-> "OD2" Residue "P GLU 616": "OE1" <-> "OE2" Residue "Q PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 277": "OE1" <-> "OE2" Residue "Y PHE 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 518": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 28": "OD1" <-> "OD2" Residue "U GLU 45": "OE1" <-> "OE2" Residue "U GLU 133": "OE1" <-> "OE2" Residue "U GLU 149": "OE1" <-> "OE2" Residue "U GLU 240": "OE1" <-> "OE2" Residue "U TYR 329": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 315": "OE1" <-> "OE2" Residue "V TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 441": "OE1" <-> "OE2" Residue "Z TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 152": "OD1" <-> "OD2" Residue "Z PHE 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 165": "NH1" <-> "NH2" Residue "R PHE 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 413": "OE1" <-> "OE2" Residue "R PHE 473": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 492": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 71413 Number of models: 1 Model: "" Number of chains: 24 Chain: "L" Number of atoms: 1479 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1479 Classifications: {'peptide': 183} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 170} Chain: "D" Number of atoms: 470 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 56, 462 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 5, 'TRANS': 50} Conformer: "B" Number of residues, atoms: 56, 462 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 5, 'TRANS': 50} bond proxies already assigned to first conformer: 465 Chain: "A" Number of atoms: 12968 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1648, 12968 Classifications: {'peptide': 1648} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PCIS': 1, 'PTRANS': 92, 'TRANS': 1554} Chain breaks: 9 Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 37 Unresolved non-hydrogen dihedrals: 23 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "N" Number of atoms: 5505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 682, 5505 Classifications: {'peptide': 682} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 34, 'TRANS': 646} Chain breaks: 3 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "I" Number of atoms: 5925 Number of conformers: 1 Conformer: "" Number of residues, atoms: 742, 5925 Classifications: {'peptide': 742} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PCIS': 1, 'PTRANS': 24, 'TRANS': 716} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 52 Unresolved non-hydrogen dihedrals: 35 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "O" Number of atoms: 5593 Number of conformers: 1 Conformer: "" Number of residues, atoms: 707, 5593 Classifications: {'peptide': 707} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 19, 'TRANS': 687} Chain breaks: 3 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 3} Unresolved non-hydrogen planarities: 12 Chain: "S" Number of atoms: 811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 811 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 97} Chain breaks: 3 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "K" Number of atoms: 4323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 531, 4323 Classifications: {'peptide': 531} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 17, 'TRANS': 513} Chain breaks: 2 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "G" Number of atoms: 233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 233 Classifications: {'peptide': 27} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 25} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "W" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 26, 225 Classifications: {'peptide': 26} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 24} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "M" Number of atoms: 553 Number of conformers: 1 Conformer: "" Number of residues, atoms: 68, 553 Classifications: {'peptide': 68} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 63} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "H" Number of atoms: 475 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 475 Classifications: {'peptide': 58} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "J" Number of atoms: 4121 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 512, 4113 Classifications: {'peptide': 512} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 495} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Conformer: "B" Number of residues, atoms: 512, 4113 Classifications: {'peptide': 512} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 495} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 bond proxies already assigned to first conformer: 4200 Chain: "P" Number of atoms: 3994 Number of conformers: 1 Conformer: "" Number of residues, atoms: 496, 3994 Classifications: {'peptide': 496} Link IDs: {'PTRANS': 16, 'TRANS': 479} Chain breaks: 1 Chain: "Q" Number of atoms: 4103 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 506, 4095 Classifications: {'peptide': 506} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 491} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 506, 4095 Classifications: {'peptide': 506} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 491} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 4185 Chain: "Y" Number of atoms: 3922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 502, 3922 Classifications: {'peptide': 502} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 15, 'TRANS': 486} Chain breaks: 1 Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 35 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLU:plan': 4, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 Chain: "U" Number of atoms: 4442 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4442 Classifications: {'peptide': 540} Link IDs: {'PTRANS': 15, 'TRANS': 524} Chain breaks: 2 Chain: "V" Number of atoms: 4380 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 534, 4372 Classifications: {'peptide': 534} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 13, 'TRANS': 520} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'ARG:plan': 3} Unresolved non-hydrogen planarities: 15 Conformer: "B" Number of residues, atoms: 534, 4372 Classifications: {'peptide': 534} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 13, 'TRANS': 520} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'ARG:plan': 3} Unresolved non-hydrogen planarities: 15 bond proxies already assigned to first conformer: 4463 Chain: "Z" Number of atoms: 3830 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 488, 3822 Classifications: {'peptide': 488} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 472} Chain breaks: 1 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Conformer: "B" Number of residues, atoms: 488, 3822 Classifications: {'peptide': 488} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 472} Chain breaks: 1 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 bond proxies already assigned to first conformer: 3873 Chain: "R" Number of atoms: 3375 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3375 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 17, 'TRANS': 414} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "C" Number of atoms: 680 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 680 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 4, 'TRANS': 79} Chain: "N" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "S" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" 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 16481 SG CYS N 221 70.292 24.707 178.469 1.00 87.80 S ATOM 16496 SG CYS N 224 68.430 25.231 181.622 1.00105.44 S ATOM 16549 SG CYS N 231 67.377 22.327 179.391 1.00105.99 S ATOM 16569 SG CYS N 233 66.550 25.697 178.246 1.00 95.70 S ATOM 32296 SG CYS S 378 123.932 65.826 138.832 1.00171.20 S ATOM 32321 SG CYS S 381 121.664 66.881 135.796 1.00175.03 S ATOM 32440 SG CYS S 396 124.150 69.325 137.547 1.00177.52 S ATOM 32479 SG CYS S 401 120.705 67.982 138.888 1.00164.02 S ATOM 32520 SG CYS S 406 127.611 66.330 152.195 1.00187.72 S ATOM 32542 SG CYS S 409 127.322 63.304 154.632 1.00175.47 S ATOM 32623 SG CYS S 419 129.768 66.049 155.426 1.00200.11 S ATOM 70915 SG CYS C 23 142.953 64.096 132.522 1.00186.80 S ATOM 70933 SG CYS C 26 139.116 63.801 132.442 1.00185.50 S ATOM 71184 SG CYS C 59 141.060 62.185 129.750 1.00189.21 S ATOM 70992 SG CYS C 34 136.710 57.568 130.546 1.00192.65 S ATOM 71013 SG CYS C 37 135.899 54.170 132.220 1.00195.00 S ATOM 71062 SG CYS C 44 139.431 55.215 131.828 1.00198.96 S ATOM 71117 SG CYS C 51 153.977 65.659 125.730 1.00197.73 S ATOM 71305 SG CYS C 73 150.806 67.399 126.936 1.00194.69 S ATOM 71326 SG CYS C 76 154.220 69.105 127.097 1.00196.56 S Time building chain proxies: 32.70, per 1000 atoms: 0.46 Number of scatterers: 71413 At special positions: 0 Unit cell: (187.25, 211.86, 234.33, 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 439 16.00 O 13198 8.00 N 12233 7.00 C 45537 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS V 418 " - pdb=" SG CYS V 442 " distance=2.03 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: 22.88 Conformation dependent library (CDL) restraints added in 11.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN C 101 " pdb="ZN ZN C 101 " - pdb=" ND1 HIS C 56 " pdb="ZN ZN C 101 " - pdb=" SG CYS C 59 " pdb="ZN ZN C 101 " - pdb=" SG CYS C 26 " pdb="ZN ZN C 101 " - pdb=" SG CYS C 23 " pdb=" ZN C 102 " pdb="ZN ZN C 102 " - pdb=" ND1 HIS C 58 " pdb="ZN ZN C 102 " - pdb=" SG CYS C 34 " pdb="ZN ZN C 102 " - pdb=" SG CYS C 37 " pdb="ZN ZN C 102 " - pdb=" SG CYS C 44 " pdb=" ZN C 103 " pdb="ZN ZN C 103 " - pdb=" ND1 HIS C 53 " pdb="ZN ZN C 103 " - pdb=" SG CYS C 51 " pdb="ZN ZN C 103 " - pdb=" SG CYS C 76 " pdb="ZN ZN C 103 " - pdb=" SG CYS C 73 " pdb=" ZN N 901 " pdb="ZN ZN N 901 " - pdb=" SG CYS N 231 " pdb="ZN ZN N 901 " - pdb=" SG CYS N 224 " pdb="ZN ZN N 901 " - pdb=" SG CYS N 233 " pdb="ZN ZN N 901 " - pdb=" SG CYS N 221 " pdb=" ZN S 501 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 401 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 381 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 378 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 396 " pdb=" ZN S 502 " pdb="ZN ZN S 502 " - pdb=" NE2 HIS S 414 " pdb="ZN ZN S 502 " - pdb=" SG CYS S 409 " pdb="ZN ZN S 502 " - pdb=" SG CYS S 419 " pdb="ZN ZN S 502 " - pdb=" SG CYS S 406 " Number of angles added : 24 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17050 Finding SS restraints... Secondary structure from input PDB file: 422 helices and 38 sheets defined 65.8% alpha, 6.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.41 Creating SS restraints... Processing helix chain 'L' and resid 12 through 19 removed outlier: 3.864A pdb=" N THR L 19 " --> pdb=" O GLN L 15 " (cutoff:3.500A) Processing helix chain 'L' and resid 41 through 46 removed outlier: 3.660A pdb=" N LEU L 45 " --> pdb=" O GLY L 41 " (cutoff:3.500A) Processing helix chain 'L' and resid 146 through 148 No H-bonds generated for 'chain 'L' and resid 146 through 148' Processing helix chain 'L' and resid 175 through 180 Processing helix chain 'D' and resid 25 through 46 removed outlier: 4.126A pdb=" N GLU D 29 " --> pdb=" O VAL D 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 22 through 30 removed outlier: 4.022A pdb=" N ASP A 26 " --> pdb=" O PRO A 22 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N HIS A 30 " --> pdb=" O ASP A 26 " (cutoff:3.500A) Processing helix chain 'A' and resid 275 through 283 removed outlier: 3.561A pdb=" N VAL A 282 " --> pdb=" O GLU A 278 " (cutoff:3.500A) Processing helix chain 'A' and resid 615 through 629 Processing helix chain 'A' and resid 630 through 646 Processing helix chain 'A' and resid 655 through 667 Processing helix chain 'A' and resid 675 through 680 removed outlier: 4.696A pdb=" N ASN A 680 " --> pdb=" O ALA A 676 " (cutoff:3.500A) Processing helix chain 'A' and resid 704 through 712 Processing helix chain 'A' and resid 713 through 722 Processing helix chain 'A' and resid 724 through 729 Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 774 Processing helix chain 'A' and resid 781 through 797 removed outlier: 4.190A pdb=" N GLU A 788 " --> pdb=" O CYS A 784 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N LEU A 789 " --> pdb=" O SER A 785 " (cutoff:3.500A) Processing helix chain 'A' and resid 799 through 810 Processing helix chain 'A' and resid 824 through 831 removed outlier: 3.577A pdb=" N GLY A 829 " --> pdb=" O PRO A 825 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N PHE A 830 " --> pdb=" O GLY A 826 " (cutoff:3.500A) Processing helix chain 'A' and resid 843 through 854 Processing helix chain 'A' and resid 867 through 881 Processing helix chain 'A' and resid 884 through 889 removed outlier: 3.668A pdb=" N LEU A 887 " --> pdb=" O ASP A 884 " (cutoff:3.500A) Processing helix chain 'A' and resid 925 through 938 Processing helix chain 'A' and resid 940 through 946 Processing helix chain 'A' and resid 952 through 965 Processing helix chain 'A' and resid 971 through 979 Processing helix chain 'A' and resid 980 through 985 removed outlier: 3.716A pdb=" N SER A 984 " --> pdb=" O ARG A 980 " (cutoff:3.500A) Processing helix chain 'A' and resid 1020 through 1028 Processing helix chain 'A' and resid 1032 through 1042 Processing helix chain 'A' and resid 1058 through 1078 removed outlier: 3.750A pdb=" N ARG A1076 " --> pdb=" O GLN A1072 " (cutoff:3.500A) Processing helix chain 'A' and resid 1079 through 1088 removed outlier: 4.495A pdb=" N GLY A1083 " --> pdb=" O ALA A1079 " (cutoff:3.500A) Processing helix chain 'A' and resid 1132 through 1146 Processing helix chain 'A' and resid 1154 through 1161 Processing helix chain 'A' and resid 1165 through 1167 No H-bonds generated for 'chain 'A' and resid 1165 through 1167' Processing helix chain 'A' and resid 1168 through 1183 Processing helix chain 'A' and resid 1184 through 1188 removed outlier: 3.626A pdb=" N LYS A1187 " --> pdb=" O HIS A1184 " (cutoff:3.500A) Processing helix chain 'A' and resid 1189 through 1200 removed outlier: 3.785A pdb=" N GLY A1200 " --> pdb=" O TYR A1196 " (cutoff:3.500A) Processing helix chain 'A' and resid 1201 through 1217 Processing helix chain 'A' and resid 1221 through 1230 Processing helix chain 'A' and resid 1246 through 1261 Processing helix chain 'A' and resid 1266 through 1278 removed outlier: 4.029A pdb=" N GLY A1278 " --> pdb=" O LEU A1274 " (cutoff:3.500A) Processing helix chain 'A' and resid 1290 through 1307 Processing helix chain 'A' and resid 1320 through 1331 Processing helix chain 'A' and resid 1359 through 1375 Proline residue: A1365 - end of helix Processing helix chain 'A' and resid 1380 through 1386 removed outlier: 3.970A pdb=" N TRP A1386 " --> pdb=" O SER A1382 " (cutoff:3.500A) Processing helix chain 'A' and resid 1392 through 1397 Processing helix chain 'A' and resid 1400 through 1415 Processing helix chain 'A' and resid 1422 through 1429 removed outlier: 3.616A pdb=" N ASN A1429 " --> pdb=" O TRP A1425 " (cutoff:3.500A) Processing helix chain 'A' and resid 1431 through 1444 removed outlier: 4.466A pdb=" N ILE A1439 " --> pdb=" O ARG A1435 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N SER A1440 " --> pdb=" O GLU A1436 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N LEU A1441 " --> pdb=" O ASN A1437 " (cutoff:3.500A) Processing helix chain 'A' and resid 1453 through 1476 Processing helix chain 'A' and resid 1481 through 1500 Processing helix chain 'A' and resid 1503 through 1508 Processing helix chain 'A' and resid 1508 through 1527 Processing helix chain 'A' and resid 1532 through 1545 Processing helix chain 'A' and resid 1551 through 1566 Processing helix chain 'A' and resid 1567 through 1570 Processing helix chain 'A' and resid 1577 through 1588 Processing helix chain 'A' and resid 1603 through 1609 Processing helix chain 'A' and resid 1610 through 1612 No H-bonds generated for 'chain 'A' and resid 1610 through 1612' Processing helix chain 'A' and resid 1659 through 1661 No H-bonds generated for 'chain 'A' and resid 1659 through 1661' Processing helix chain 'A' and resid 1684 through 1693 Processing helix chain 'A' and resid 1725 through 1733 removed outlier: 3.764A pdb=" N GLU A1729 " --> pdb=" O ASN A1725 " (cutoff:3.500A) Processing helix chain 'A' and resid 1734 through 1741 removed outlier: 4.238A pdb=" N SER A1739 " --> pdb=" O GLU A1736 " (cutoff:3.500A) Processing helix chain 'A' and resid 1744 through 1755 Processing helix chain 'A' and resid 1763 through 1781 removed outlier: 4.174A pdb=" N ILE A1767 " --> pdb=" O GLN A1763 " (cutoff:3.500A) Processing helix chain 'A' and resid 1786 through 1803 Processing helix chain 'A' and resid 1808 through 1821 Processing helix chain 'A' and resid 1824 through 1830 removed outlier: 4.066A pdb=" N GLU A1828 " --> pdb=" O ARG A1824 " (cutoff:3.500A) Processing helix chain 'A' and resid 1831 through 1833 No H-bonds generated for 'chain 'A' and resid 1831 through 1833' Processing helix chain 'A' and resid 1843 through 1863 Processing helix chain 'A' and resid 1863 through 1874 removed outlier: 3.783A pdb=" N CYS A1867 " --> pdb=" O GLY A1863 " (cutoff:3.500A) Processing helix chain 'A' and resid 1878 through 1880 No H-bonds generated for 'chain 'A' and resid 1878 through 1880' Processing helix chain 'A' and resid 1881 through 1893 Processing helix chain 'A' and resid 1910 through 1920 removed outlier: 3.520A pdb=" N LEU A1914 " --> pdb=" O SER A1910 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLN A1920 " --> pdb=" O PHE A1916 " (cutoff:3.500A) Processing helix chain 'A' and resid 1924 through 1936 removed outlier: 3.572A pdb=" N ARG A1930 " --> pdb=" O ARG A1926 " (cutoff:3.500A) Proline residue: A1933 - end of helix Processing helix chain 'N' and resid 17 through 32 Processing helix chain 'N' and resid 51 through 65 Processing helix chain 'N' and resid 67 through 69 No H-bonds generated for 'chain 'N' and resid 67 through 69' Processing helix chain 'N' and resid 70 through 86 Processing helix chain 'N' and resid 86 through 100 removed outlier: 3.643A pdb=" N GLU N 90 " --> pdb=" O ASN N 86 " (cutoff:3.500A) Processing helix chain 'N' and resid 103 through 139 Proline residue: N 124 - end of helix Processing helix chain 'N' and resid 148 through 163 removed outlier: 3.585A pdb=" N PHE N 163 " --> pdb=" O GLY N 159 " (cutoff:3.500A) Processing helix chain 'N' and resid 166 through 189 Processing helix chain 'N' and resid 205 through 218 Processing helix chain 'N' and resid 232 through 251 removed outlier: 3.671A pdb=" N LEU N 237 " --> pdb=" O CYS N 233 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLU N 238 " --> pdb=" O ARG N 234 " (cutoff:3.500A) Processing helix chain 'N' and resid 252 through 257 Processing helix chain 'N' and resid 257 through 278 Processing helix chain 'N' and resid 285 through 304 Processing helix chain 'N' and resid 316 through 350 removed outlier: 5.178A pdb=" N PHE N 345 " --> pdb=" O ILE N 341 " (cutoff:3.500A) removed outlier: 5.994A pdb=" N SER N 346 " --> pdb=" O GLU N 342 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASP N 350 " --> pdb=" O SER N 346 " (cutoff:3.500A) Processing helix chain 'N' and resid 350 through 366 Proline residue: N 356 - end of helix Processing helix chain 'N' and resid 371 through 386 Processing helix chain 'N' and resid 392 through 411 Processing helix chain 'N' and resid 414 through 421 Processing helix chain 'N' and resid 421 through 431 Processing helix chain 'N' and resid 433 through 442 Processing helix chain 'N' and resid 446 through 449 Processing helix chain 'N' and resid 450 through 458 Processing helix chain 'N' and resid 500 through 508 Processing helix chain 'N' and resid 511 through 530 removed outlier: 3.764A pdb=" N PHE N 515 " --> pdb=" O SER N 511 " (cutoff:3.500A) Processing helix chain 'N' and resid 534 through 550 removed outlier: 3.839A pdb=" N VAL N 542 " --> pdb=" O GLU N 538 " (cutoff:3.500A) Processing helix chain 'N' and resid 554 through 581 removed outlier: 3.518A pdb=" N LEU N 561 " --> pdb=" O CYS N 557 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG N 581 " --> pdb=" O GLU N 577 " (cutoff:3.500A) Processing helix chain 'N' and resid 612 through 630 Processing helix chain 'N' and resid 660 through 673 Processing helix chain 'N' and resid 678 through 686 Processing helix chain 'N' and resid 688 through 703 removed outlier: 3.554A pdb=" N TRP N 699 " --> pdb=" O ARG N 695 " (cutoff:3.500A) Processing helix chain 'I' and resid 50 through 52 No H-bonds generated for 'chain 'I' and resid 50 through 52' Processing helix chain 'I' and resid 119 through 123 Processing helix chain 'I' and resid 160 through 170 removed outlier: 3.859A pdb=" N ILE I 164 " --> pdb=" O ASN I 160 " (cutoff:3.500A) Processing helix chain 'I' and resid 238 through 244 Processing helix chain 'I' and resid 244 through 276 Processing helix chain 'I' and resid 277 through 280 Processing helix chain 'I' and resid 281 through 294 Processing helix chain 'I' and resid 299 through 311 Processing helix chain 'I' and resid 314 through 323 Processing helix chain 'I' and resid 326 through 371 removed outlier: 4.430A pdb=" N GLN I 353 " --> pdb=" O ILE I 349 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER I 354 " --> pdb=" O SER I 350 " (cutoff:3.500A) Processing helix chain 'I' and resid 372 through 377 Processing helix chain 'I' and resid 378 through 380 No H-bonds generated for 'chain 'I' and resid 378 through 380' Processing helix chain 'I' and resid 382 through 429 Processing helix chain 'I' and resid 441 through 456 Processing helix chain 'I' and resid 466 through 470 Processing helix chain 'I' and resid 475 through 480 Processing helix chain 'I' and resid 495 through 504 Processing helix chain 'I' and resid 521 through 548 Proline residue: I 540 - end of helix Processing helix chain 'O' and resid 31 through 46 Processing helix chain 'O' and resid 54 through 70 removed outlier: 3.574A pdb=" N ARG O 58 " --> pdb=" O LEU O 54 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ARG O 59 " --> pdb=" O MET O 55 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU O 65 " --> pdb=" O ASN O 61 " (cutoff:3.500A) Proline residue: O 66 - end of helix Processing helix chain 'O' and resid 74 through 86 Processing helix chain 'O' and resid 86 through 103 removed outlier: 3.642A pdb=" N ALA O 90 " --> pdb=" O CYS O 86 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ASN O 91 " --> pdb=" O PRO O 87 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N SER O 92 " --> pdb=" O GLN O 88 " (cutoff:3.500A) Processing helix chain 'O' and resid 104 through 118 removed outlier: 3.723A pdb=" N MET O 108 " --> pdb=" O GLU O 104 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 145 Processing helix chain 'O' and resid 147 through 171 removed outlier: 3.722A pdb=" N GLU O 171 " --> pdb=" O LYS O 167 " (cutoff:3.500A) Processing helix chain 'O' and resid 208 through 226 Processing helix chain 'O' and resid 232 through 247 Processing helix chain 'O' and resid 250 through 263 removed outlier: 4.024A pdb=" N HIS O 254 " --> pdb=" O PHE O 250 " (cutoff:3.500A) Processing helix chain 'O' and resid 266 through 281 Processing helix chain 'O' and resid 288 through 292 Processing helix chain 'O' and resid 298 through 315 removed outlier: 4.256A pdb=" N TYR O 302 " --> pdb=" O ARG O 298 " (cutoff:3.500A) Processing helix chain 'O' and resid 316 through 334 removed outlier: 3.634A pdb=" N GLU O 326 " --> pdb=" O LEU O 322 " (cutoff:3.500A) Processing helix chain 'O' and resid 336 through 351 removed outlier: 3.509A pdb=" N HIS O 342 " --> pdb=" O VAL O 338 " (cutoff:3.500A) Processing helix chain 'O' and resid 357 through 370 Processing helix chain 'O' and resid 373 through 392 Processing helix chain 'O' and resid 394 through 412 removed outlier: 3.697A pdb=" N ASP O 404 " --> pdb=" O ASP O 400 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER O 405 " --> pdb=" O ALA O 401 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N LEU O 408 " --> pdb=" O ASP O 404 " (cutoff:3.500A) Processing helix chain 'O' and resid 414 through 432 Processing helix chain 'O' and resid 434 through 447 Processing helix chain 'O' and resid 463 through 480 removed outlier: 3.654A pdb=" N ALA O 467 " --> pdb=" O THR O 463 " (cutoff:3.500A) Processing helix chain 'O' and resid 482 through 497 Processing helix chain 'O' and resid 503 through 521 removed outlier: 4.369A pdb=" N TRP O 507 " --> pdb=" O HIS O 503 " (cutoff:3.500A) Processing helix chain 'O' and resid 524 through 539 removed outlier: 3.862A pdb=" N THR O 533 " --> pdb=" O ASP O 529 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLY O 534 " --> pdb=" O SER O 530 " (cutoff:3.500A) Processing helix chain 'O' and resid 539 through 554 Processing helix chain 'O' and resid 556 through 575 Processing helix chain 'O' and resid 576 through 592 Processing helix chain 'O' and resid 596 through 599 Processing helix chain 'O' and resid 600 through 615 Processing helix chain 'O' and resid 616 through 635 Processing helix chain 'O' and resid 636 through 648 removed outlier: 3.971A pdb=" N MET O 646 " --> pdb=" O SER O 642 " (cutoff:3.500A) Processing helix chain 'O' and resid 648 through 654 Processing helix chain 'O' and resid 656 through 675 Processing helix chain 'O' and resid 679 through 705 removed outlier: 3.505A pdb=" N VAL O 704 " --> pdb=" O TYR O 700 " (cutoff:3.500A) Processing helix chain 'O' and resid 706 through 725 Processing helix chain 'O' and resid 726 through 742 Processing helix chain 'S' and resid 359 through 368 removed outlier: 3.816A pdb=" N SER S 363 " --> pdb=" O HIS S 359 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLU S 364 " --> pdb=" O ASN S 360 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VAL S 365 " --> pdb=" O GLU S 361 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N THR S 368 " --> pdb=" O GLU S 364 " (cutoff:3.500A) Processing helix chain 'S' and resid 437 through 447 Processing helix chain 'K' and resid 3 through 16 Processing helix chain 'K' and resid 19 through 33 removed outlier: 3.576A pdb=" N PHE K 24 " --> pdb=" O GLN K 20 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N TRP K 25 " --> pdb=" O SER K 21 " (cutoff:3.500A) Processing helix chain 'K' and resid 36 through 50 Processing helix chain 'K' and resid 52 through 62 removed outlier: 3.684A pdb=" N LEU K 60 " --> pdb=" O ALA K 56 " (cutoff:3.500A) Processing helix chain 'K' and resid 69 through 83 Processing helix chain 'K' and resid 85 through 95 Processing helix chain 'K' and resid 124 through 143 removed outlier: 3.502A pdb=" N LYS K 129 " --> pdb=" O GLN K 125 " (cutoff:3.500A) Processing helix chain 'K' and resid 145 through 160 Processing helix chain 'K' and resid 163 through 171 Processing helix chain 'K' and resid 177 through 188 Processing helix chain 'K' and resid 189 through 193 removed outlier: 3.859A pdb=" N LYS K 192 " --> pdb=" O PRO K 189 " (cutoff:3.500A) Processing helix chain 'K' and resid 194 through 210 Processing helix chain 'K' and resid 214 through 218 removed outlier: 3.533A pdb=" N THR K 218 " --> pdb=" O PRO K 215 " (cutoff:3.500A) Processing helix chain 'K' and resid 226 through 229 removed outlier: 3.682A pdb=" N GLU K 229 " --> pdb=" O GLY K 226 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 226 through 229' Processing helix chain 'K' and resid 230 through 244 Processing helix chain 'K' and resid 246 through 261 Processing helix chain 'K' and resid 266 through 278 removed outlier: 4.626A pdb=" N VAL K 270 " --> pdb=" O SER K 266 " (cutoff:3.500A) Processing helix chain 'K' and resid 280 through 295 Processing helix chain 'K' and resid 298 through 313 removed outlier: 4.182A pdb=" N TRP K 302 " --> pdb=" O ASN K 298 " (cutoff:3.500A) Processing helix chain 'K' and resid 315 through 330 Processing helix chain 'K' and resid 333 through 347 removed outlier: 4.181A pdb=" N GLU K 347 " --> pdb=" O SER K 343 " (cutoff:3.500A) Processing helix chain 'K' and resid 349 through 364 Processing helix chain 'K' and resid 368 through 381 Processing helix chain 'K' and resid 383 through 398 removed outlier: 3.772A pdb=" N ARG K 389 " --> pdb=" O LYS K 385 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N PHE K 390 " --> pdb=" O LEU K 386 " (cutoff:3.500A) Processing helix chain 'K' and resid 401 through 416 Processing helix chain 'K' and resid 417 through 435 Processing helix chain 'K' and resid 440 through 443 Processing helix chain 'K' and resid 444 through 458 removed outlier: 3.580A pdb=" N LEU K 448 " --> pdb=" O TRP K 444 " (cutoff:3.500A) Processing helix chain 'K' and resid 460 through 475 removed outlier: 3.546A pdb=" N VAL K 473 " --> pdb=" O ARG K 469 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LEU K 474 " --> pdb=" O GLN K 470 " (cutoff:3.500A) Processing helix chain 'K' and resid 478 through 492 Processing helix chain 'K' and resid 496 through 509 Processing helix chain 'K' and resid 512 through 528 Processing helix chain 'K' and resid 554 through 560 Processing helix chain 'G' and resid 12 through 14 No H-bonds generated for 'chain 'G' and resid 12 through 14' Processing helix chain 'G' and resid 15 through 27 removed outlier: 3.945A pdb=" N PHE G 19 " --> pdb=" O ASP G 15 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 14 No H-bonds generated for 'chain 'W' and resid 12 through 14' Processing helix chain 'W' and resid 15 through 26 removed outlier: 4.255A pdb=" N PHE W 19 " --> pdb=" O ASP W 15 " (cutoff:3.500A) Processing helix chain 'M' and resid 8 through 15 Processing helix chain 'M' and resid 16 through 21 Processing helix chain 'M' and resid 50 through 55 removed outlier: 4.170A pdb=" N GLU M 54 " --> pdb=" O VAL M 50 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N MET M 55 " --> pdb=" O LYS M 51 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 50 through 55' Processing helix chain 'H' and resid 52 through 84 Processing helix chain 'H' and resid 86 through 92 removed outlier: 3.633A pdb=" N GLU H 90 " --> pdb=" O VAL H 86 " (cutoff:3.500A) Processing helix chain 'H' and resid 93 through 96 Processing helix chain 'H' and resid 98 through 103 Processing helix chain 'J' and resid 6 through 18 Processing helix chain 'J' and resid 20 through 36 Processing helix chain 'J' and resid 37 through 51 removed outlier: 3.602A pdb=" N LEU J 41 " --> pdb=" O SER J 37 " (cutoff:3.500A) Processing helix chain 'J' and resid 53 through 64 removed outlier: 3.605A pdb=" N ALA J 57 " --> pdb=" O LYS J 53 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N HIS J 64 " --> pdb=" O LEU J 60 " (cutoff:3.500A) Processing helix chain 'J' and resid 68 through 82 Processing helix chain 'J' and resid 84 through 94 Processing helix chain 'J' and resid 102 through 111 removed outlier: 3.636A pdb=" N VAL J 107 " --> pdb=" O HIS J 103 " (cutoff:3.500A) Processing helix chain 'J' and resid 113 through 128 Processing helix chain 'J' and resid 130 through 145 Processing helix chain 'J' and resid 149 through 158 Processing helix chain 'J' and resid 163 through 168 Processing helix chain 'J' and resid 447 through 478 removed outlier: 4.010A pdb=" N LEU J 454 " --> pdb=" O GLN J 450 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLN J 455 " --> pdb=" O ALA J 451 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N GLY J 461 " --> pdb=" O ALA J 457 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N LEU J 462 " --> pdb=" O ALA J 458 " (cutoff:3.500A) Processing helix chain 'J' and resid 480 through 490 removed outlier: 3.599A pdb=" N HIS J 490 " --> pdb=" O ASN J 486 " (cutoff:3.500A) Processing helix chain 'J' and resid 492 through 497 Processing helix chain 'J' and resid 498 through 513 Processing helix chain 'J' and resid 514 through 529 Processing helix chain 'J' and resid 535 through 547 Processing helix chain 'J' and resid 548 through 563 Processing helix chain 'J' and resid 566 through 579 removed outlier: 3.672A pdb=" N TRP J 570 " --> pdb=" O SER J 566 " (cutoff:3.500A) Processing helix chain 'J' and resid 582 through 597 Processing helix chain 'J' and resid 600 through 614 removed outlier: 3.757A pdb=" N TYR J 604 " --> pdb=" O TYR J 600 " (cutoff:3.500A) Processing helix chain 'J' and resid 616 through 631 Processing helix chain 'J' and resid 634 through 648 removed outlier: 3.794A pdb=" N TRP J 638 " --> pdb=" O HIS J 634 " (cutoff:3.500A) Processing helix chain 'J' and resid 650 through 665 Processing helix chain 'J' and resid 668 through 682 Processing helix chain 'J' and resid 684 through 699 removed outlier: 3.537A pdb=" N THR J 691 " --> pdb=" O LYS J 687 " (cutoff:3.500A) Processing helix chain 'J' and resid 702 through 716 Processing helix chain 'J' and resid 718 through 733 removed outlier: 3.601A pdb=" N GLU J 728 " --> pdb=" O GLN J 724 " (cutoff:3.500A) Processing helix chain 'J' and resid 736 through 751 removed outlier: 3.692A pdb=" N TYR J 740 " --> pdb=" O GLU J 736 " (cutoff:3.500A) Processing helix chain 'J' and resid 752 through 767 removed outlier: 3.547A pdb=" N ASP J 767 " --> pdb=" O ALA J 763 " (cutoff:3.500A) Processing helix chain 'J' and resid 772 through 782 Processing helix chain 'P' and resid 6 through 18 Processing helix chain 'P' and resid 20 through 35 Processing helix chain 'P' and resid 37 through 51 Processing helix chain 'P' and resid 53 through 64 Processing helix chain 'P' and resid 68 through 82 Processing helix chain 'P' and resid 84 through 93 Processing helix chain 'P' and resid 102 through 111 Processing helix chain 'P' and resid 113 through 128 removed outlier: 3.549A pdb=" N THR P 117 " --> pdb=" O SER P 113 " (cutoff:3.500A) Processing helix chain 'P' and resid 130 through 145 Processing helix chain 'P' and resid 149 through 159 Processing helix chain 'P' and resid 163 through 168 Processing helix chain 'P' and resid 447 through 478 removed outlier: 3.798A pdb=" N LEU P 454 " --> pdb=" O GLN P 450 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N GLY P 461 " --> pdb=" O ALA P 457 " (cutoff:3.500A) removed outlier: 5.277A pdb=" N LEU P 462 " --> pdb=" O ALA P 458 " (cutoff:3.500A) Processing helix chain 'P' and resid 480 through 489 Processing helix chain 'P' and resid 492 through 497 Processing helix chain 'P' and resid 498 through 512 Processing helix chain 'P' and resid 514 through 529 Processing helix chain 'P' and resid 535 through 547 Processing helix chain 'P' and resid 550 through 561 Processing helix chain 'P' and resid 566 through 580 removed outlier: 3.764A pdb=" N TRP P 570 " --> pdb=" O SER P 566 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN P 580 " --> pdb=" O CYS P 576 " (cutoff:3.500A) Processing helix chain 'P' and resid 582 through 597 Processing helix chain 'P' and resid 600 through 614 removed outlier: 3.767A pdb=" N TYR P 604 " --> pdb=" O TYR P 600 " (cutoff:3.500A) Processing helix chain 'P' and resid 616 through 631 Processing helix chain 'P' and resid 634 through 648 removed outlier: 3.669A pdb=" N TRP P 638 " --> pdb=" O HIS P 634 " (cutoff:3.500A) Processing helix chain 'P' and resid 650 through 663 Processing helix chain 'P' and resid 668 through 682 Processing helix chain 'P' and resid 684 through 699 Processing helix chain 'P' and resid 702 through 716 removed outlier: 4.146A pdb=" N LYS P 706 " --> pdb=" O ASN P 702 " (cutoff:3.500A) Processing helix chain 'P' and resid 718 through 731 Processing helix chain 'P' and resid 736 through 751 removed outlier: 3.891A pdb=" N TYR P 740 " --> pdb=" O GLU P 736 " (cutoff:3.500A) Processing helix chain 'P' and resid 752 through 767 Processing helix chain 'Q' and resid 2 through 16 removed outlier: 3.738A pdb=" N LEU Q 6 " --> pdb=" O ASN Q 2 " (cutoff:3.500A) Processing helix chain 'Q' and resid 18 through 33 Processing helix chain 'Q' and resid 36 through 50 Processing helix chain 'Q' and resid 52 through 63 removed outlier: 4.220A pdb=" N ARG Q 63 " --> pdb=" O ALA Q 59 " (cutoff:3.500A) Processing helix chain 'Q' and resid 64 through 68 Processing helix chain 'Q' and resid 69 through 83 Processing helix chain 'Q' and resid 85 through 94 Processing helix chain 'Q' and resid 124 through 143 Processing helix chain 'Q' and resid 145 through 160 removed outlier: 3.873A pdb=" N TYR Q 151 " --> pdb=" O THR Q 147 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 172 removed outlier: 3.724A pdb=" N PHE Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) Processing helix chain 'Q' and resid 177 through 188 Processing helix chain 'Q' and resid 194 through 207 Processing helix chain 'Q' and resid 232 through 244 Processing helix chain 'Q' and resid 246 through 259 removed outlier: 3.938A pdb=" N VAL Q 256 " --> pdb=" O LYS Q 252 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N VAL Q 257 " --> pdb=" O LEU Q 253 " (cutoff:3.500A) Processing helix chain 'Q' and resid 266 through 279 removed outlier: 4.466A pdb=" N VAL Q 270 " --> pdb=" O SER Q 266 " (cutoff:3.500A) Processing helix chain 'Q' and resid 280 through 295 Processing helix chain 'Q' and resid 298 through 313 removed outlier: 3.752A pdb=" N TRP Q 302 " --> pdb=" O ASN Q 298 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY Q 313 " --> pdb=" O TYR Q 309 " (cutoff:3.500A) Processing helix chain 'Q' and resid 315 through 330 Processing helix chain 'Q' and resid 333 through 346 removed outlier: 3.931A pdb=" N TRP Q 337 " --> pdb=" O TYR Q 333 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE Q 338 " --> pdb=" O GLY Q 334 " (cutoff:3.500A) Processing helix chain 'Q' and resid 349 through 364 Processing helix chain 'Q' and resid 368 through 381 Processing helix chain 'Q' and resid 383 through 398 Processing helix chain 'Q' and resid 401 through 416 Processing helix chain 'Q' and resid 417 through 433 Processing helix chain 'Q' and resid 441 through 443 No H-bonds generated for 'chain 'Q' and resid 441 through 443' Processing helix chain 'Q' and resid 444 through 458 removed outlier: 3.704A pdb=" N LEU Q 448 " --> pdb=" O TRP Q 444 " (cutoff:3.500A) Processing helix chain 'Q' and resid 460 through 475 Processing helix chain 'Q' and resid 478 through 493 Processing helix chain 'Q' and resid 494 through 509 Processing helix chain 'Q' and resid 513 through 529 Processing helix chain 'Y' and resid 36 through 48 Processing helix chain 'Y' and resid 49 through 67 removed outlier: 3.832A pdb=" N LEU Y 55 " --> pdb=" O SER Y 51 " (cutoff:3.500A) Processing helix chain 'Y' and resid 72 through 89 Processing helix chain 'Y' and resid 92 through 109 removed outlier: 3.584A pdb=" N ALA Y 96 " --> pdb=" O GLU Y 92 " (cutoff:3.500A) Processing helix chain 'Y' and resid 134 through 149 removed outlier: 4.034A pdb=" N VAL Y 138 " --> pdb=" O SER Y 134 " (cutoff:3.500A) Processing helix chain 'Y' and resid 151 through 162 removed outlier: 3.754A pdb=" N ILE Y 162 " --> pdb=" O ILE Y 158 " (cutoff:3.500A) Processing helix chain 'Y' and resid 168 through 183 Processing helix chain 'Y' and resid 184 through 199 removed outlier: 3.972A pdb=" N SER Y 188 " --> pdb=" O GLN Y 184 " (cutoff:3.500A) Processing helix chain 'Y' and resid 202 through 212 Processing helix chain 'Y' and resid 215 through 223 removed outlier: 3.597A pdb=" N VAL Y 219 " --> pdb=" O LYS Y 215 " (cutoff:3.500A) Processing helix chain 'Y' and resid 223 through 230 removed outlier: 3.893A pdb=" N ILE Y 227 " --> pdb=" O THR Y 223 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN Y 228 " --> pdb=" O MET Y 224 " (cutoff:3.500A) Processing helix chain 'Y' and resid 235 through 249 Processing helix chain 'Y' and resid 250 through 265 Processing helix chain 'Y' and resid 270 through 284 Processing helix chain 'Y' and resid 288 through 301 Processing helix chain 'Y' and resid 307 through 318 Processing helix chain 'Y' and resid 320 through 335 Processing helix chain 'Y' and resid 338 through 352 removed outlier: 4.613A pdb=" N TRP Y 342 " --> pdb=" O HIS Y 338 " (cutoff:3.500A) Processing helix chain 'Y' and resid 354 through 369 Processing helix chain 'Y' and resid 372 through 387 Processing helix chain 'Y' and resid 388 through 403 Processing helix chain 'Y' and resid 406 through 420 removed outlier: 3.860A pdb=" N TYR Y 410 " --> pdb=" O ARG Y 406 " (cutoff:3.500A) Processing helix chain 'Y' and resid 422 through 438 removed outlier: 3.688A pdb=" N ALA Y 426 " --> pdb=" O SER Y 422 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N MET Y 427 " --> pdb=" O ILE Y 423 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N VAL Y 428 " --> pdb=" O ARG Y 424 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N MET Y 429 " --> pdb=" O GLU Y 425 " (cutoff:3.500A) Processing helix chain 'Y' and resid 440 through 452 Processing helix chain 'Y' and resid 457 through 472 removed outlier: 3.911A pdb=" N LYS Y 467 " --> pdb=" O THR Y 463 " (cutoff:3.500A) Processing helix chain 'Y' and resid 475 through 490 Processing helix chain 'Y' and resid 492 through 504 Processing helix chain 'Y' and resid 508 through 523 Processing helix chain 'Y' and resid 524 through 539 Processing helix chain 'Y' and resid 542 through 555 Processing helix chain 'U' and resid 28 through 47 Processing helix chain 'U' and resid 48 through 62 removed outlier: 3.511A pdb=" N SER U 61 " --> pdb=" O GLU U 57 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU U 62 " --> pdb=" O LEU U 58 " (cutoff:3.500A) Processing helix chain 'U' and resid 77 through 83 removed outlier: 3.503A pdb=" N ASP U 83 " --> pdb=" O GLU U 79 " (cutoff:3.500A) Processing helix chain 'U' and resid 83 through 96 Processing helix chain 'U' and resid 98 through 106 Processing helix chain 'U' and resid 111 through 133 Processing helix chain 'U' and resid 148 through 164 Processing helix chain 'U' and resid 168 through 182 Processing helix chain 'U' and resid 184 through 199 removed outlier: 3.687A pdb=" N ASP U 190 " --> pdb=" O LYS U 186 " (cutoff:3.500A) Processing helix chain 'U' and resid 202 through 213 removed outlier: 3.947A pdb=" N TRP U 206 " --> pdb=" O HIS U 202 " (cutoff:3.500A) Processing helix chain 'U' and resid 215 through 221 removed outlier: 3.683A pdb=" N LEU U 219 " --> pdb=" O ASP U 215 " (cutoff:3.500A) Processing helix chain 'U' and resid 228 through 241 removed outlier: 3.971A pdb=" N PHE U 232 " --> pdb=" O TRP U 228 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 258 removed outlier: 3.539A pdb=" N GLY U 258 " --> pdb=" O LEU U 254 " (cutoff:3.500A) Processing helix chain 'U' and resid 262 through 276 Processing helix chain 'U' and resid 278 through 293 Processing helix chain 'U' and resid 299 through 311 Processing helix chain 'U' and resid 312 through 327 Processing helix chain 'U' and resid 330 through 344 Processing helix chain 'U' and resid 346 through 361 Processing helix chain 'U' and resid 364 through 378 removed outlier: 4.551A pdb=" N TRP U 368 " --> pdb=" O TYR U 364 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N THR U 369 " --> pdb=" O LEU U 365 " (cutoff:3.500A) Processing helix chain 'U' and resid 380 through 395 Processing helix chain 'U' and resid 398 through 412 Processing helix chain 'U' and resid 416 through 429 Processing helix chain 'U' and resid 432 through 446 removed outlier: 3.549A pdb=" N LEU U 436 " --> pdb=" O ASP U 432 " (cutoff:3.500A) Processing helix chain 'U' and resid 448 through 462 removed outlier: 3.586A pdb=" N ALA U 452 " --> pdb=" O GLN U 448 " (cutoff:3.500A) Processing helix chain 'U' and resid 468 through 475 removed outlier: 3.808A pdb=" N LYS U 472 " --> pdb=" O MET U 468 " (cutoff:3.500A) Processing helix chain 'U' and resid 476 through 478 No H-bonds generated for 'chain 'U' and resid 476 through 478' Processing helix chain 'U' and resid 483 through 500 Processing helix chain 'U' and resid 508 through 521 Processing helix chain 'U' and resid 525 through 537 Processing helix chain 'U' and resid 542 through 560 Processing helix chain 'U' and resid 574 through 578 removed outlier: 3.716A pdb=" N SER U 578 " --> pdb=" O ALA U 575 " (cutoff:3.500A) Processing helix chain 'V' and resid 28 through 47 Processing helix chain 'V' and resid 48 through 62 removed outlier: 3.664A pdb=" N SER V 61 " --> pdb=" O GLU V 57 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LEU V 62 " --> pdb=" O LEU V 58 " (cutoff:3.500A) Processing helix chain 'V' and resid 77 through 83 removed outlier: 3.860A pdb=" N ASP V 83 " --> pdb=" O GLU V 79 " (cutoff:3.500A) Processing helix chain 'V' and resid 83 through 96 removed outlier: 3.546A pdb=" N VAL V 96 " --> pdb=" O ALA V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 98 through 106 removed outlier: 3.604A pdb=" N PHE V 105 " --> pdb=" O ARG V 101 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU V 106 " --> pdb=" O ALA V 102 " (cutoff:3.500A) Processing helix chain 'V' and resid 111 through 136 Processing helix chain 'V' and resid 150 through 164 Processing helix chain 'V' and resid 168 through 182 Processing helix chain 'V' and resid 184 through 199 Processing helix chain 'V' and resid 202 through 213 removed outlier: 4.214A pdb=" N TRP V 206 " --> pdb=" O HIS V 202 " (cutoff:3.500A) Processing helix chain 'V' and resid 215 through 222 removed outlier: 3.546A pdb=" N LEU V 222 " --> pdb=" O MET V 218 " (cutoff:3.500A) Processing helix chain 'V' and resid 228 through 241 removed outlier: 4.277A pdb=" N PHE V 232 " --> pdb=" O TRP V 228 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR V 239 " --> pdb=" O ALA V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 243 through 258 removed outlier: 3.652A pdb=" N GLY V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) Processing helix chain 'V' and resid 262 through 277 Processing helix chain 'V' and resid 278 through 293 Processing helix chain 'V' and resid 299 through 311 removed outlier: 3.564A pdb=" N PHE V 303 " --> pdb=" O ASN V 299 " (cutoff:3.500A) Processing helix chain 'V' and resid 312 through 325 Processing helix chain 'V' and resid 330 through 344 Processing helix chain 'V' and resid 346 through 361 Processing helix chain 'V' and resid 365 through 378 removed outlier: 4.429A pdb=" N THR V 369 " --> pdb=" O LEU V 365 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LEU V 370 " --> pdb=" O GLY V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 380 through 395 removed outlier: 3.588A pdb=" N VAL V 394 " --> pdb=" O HIS V 390 " (cutoff:3.500A) Processing helix chain 'V' and resid 398 through 412 Processing helix chain 'V' and resid 417 through 429 removed outlier: 4.426A pdb=" N TYR V 421 " --> pdb=" O TYR V 417 " (cutoff:3.500A) Processing helix chain 'V' and resid 432 through 446 removed outlier: 4.174A pdb=" N LEU V 436 " --> pdb=" O ASP V 432 " (cutoff:3.500A) Processing helix chain 'V' and resid 448 through 462 removed outlier: 3.586A pdb=" N LYS V 454 " --> pdb=" O VAL V 450 " (cutoff:3.500A) Processing helix chain 'V' and resid 468 through 480 Processing helix chain 'V' and resid 482 through 498 Processing helix chain 'V' and resid 506 through 523 Processing helix chain 'V' and resid 525 through 537 removed outlier: 4.131A pdb=" N THR V 531 " --> pdb=" O ASP V 527 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS V 535 " --> pdb=" O THR V 531 " (cutoff:3.500A) Processing helix chain 'V' and resid 542 through 557 removed outlier: 3.818A pdb=" N ALA V 548 " --> pdb=" O GLU V 544 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU V 554 " --> pdb=" O LEU V 550 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLN V 555 " --> pdb=" O ARG V 551 " (cutoff:3.500A) Processing helix chain 'Z' and resid 36 through 47 Processing helix chain 'Z' and resid 51 through 67 Processing helix chain 'Z' and resid 72 through 90 Processing helix chain 'Z' and resid 94 through 111 removed outlier: 4.059A pdb=" N SER Z 111 " --> pdb=" O LYS Z 107 " (cutoff:3.500A) Processing helix chain 'Z' and resid 134 through 149 Processing helix chain 'Z' and resid 151 through 160 removed outlier: 3.706A pdb=" N ALA Z 155 " --> pdb=" O GLN Z 151 " (cutoff:3.500A) Processing helix chain 'Z' and resid 168 through 183 Processing helix chain 'Z' and resid 184 through 199 Processing helix chain 'Z' and resid 202 through 212 Processing helix chain 'Z' and resid 215 through 228 removed outlier: 3.824A pdb=" N VAL Z 219 " --> pdb=" O LYS Z 215 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ASN Z 225 " --> pdb=" O SER Z 221 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N VAL Z 226 " --> pdb=" O MET Z 222 " (cutoff:3.500A) Processing helix chain 'Z' and resid 235 through 249 Processing helix chain 'Z' and resid 250 through 263 removed outlier: 3.539A pdb=" N ALA Z 254 " --> pdb=" O ASP Z 250 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N LEU Z 261 " --> pdb=" O THR Z 257 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLU Z 262 " --> pdb=" O ILE Z 258 " (cutoff:3.500A) Processing helix chain 'Z' and resid 270 through 285 Processing helix chain 'Z' and resid 286 through 299 removed outlier: 4.300A pdb=" N MET Z 299 " --> pdb=" O GLU Z 295 " (cutoff:3.500A) Processing helix chain 'Z' and resid 307 through 319 removed outlier: 3.823A pdb=" N TYR Z 313 " --> pdb=" O ASP Z 309 " (cutoff:3.500A) Processing helix chain 'Z' and resid 321 through 335 Processing helix chain 'Z' and resid 338 through 352 removed outlier: 4.378A pdb=" N TRP Z 342 " --> pdb=" O HIS Z 338 " (cutoff:3.500A) Processing helix chain 'Z' and resid 354 through 369 Processing helix chain 'Z' and resid 372 through 387 Processing helix chain 'Z' and resid 388 through 403 removed outlier: 3.571A pdb=" N ALA Z 392 " --> pdb=" O ARG Z 388 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ILE Z 394 " --> pdb=" O GLN Z 390 " (cutoff:3.500A) Processing helix chain 'Z' and resid 406 through 419 Processing helix chain 'Z' and resid 422 through 437 removed outlier: 3.591A pdb=" N ALA Z 426 " --> pdb=" O SER Z 422 " (cutoff:3.500A) Processing helix chain 'Z' and resid 440 through 452 Processing helix chain 'Z' and resid 457 through 472 removed outlier: 3.830A pdb=" N ASP Z 466 " --> pdb=" O LYS Z 462 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N LYS Z 467 " --> pdb=" O THR Z 463 " (cutoff:3.500A) Processing helix chain 'Z' and resid 475 through 490 Processing helix chain 'Z' and resid 492 through 504 Processing helix chain 'Z' and resid 508 through 519 removed outlier: 3.999A pdb=" N ILE Z 514 " --> pdb=" O VAL Z 510 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLY Z 516 " --> pdb=" O HIS Z 512 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LEU Z 519 " --> pdb=" O LEU Z 515 " (cutoff:3.500A) Processing helix chain 'Z' and resid 524 through 539 removed outlier: 4.180A pdb=" N ALA Z 528 " --> pdb=" O GLU Z 524 " (cutoff:3.500A) Processing helix chain 'R' and resid 2 through 17 Processing helix chain 'R' and resid 56 through 63 Processing helix chain 'R' and resid 88 through 100 removed outlier: 4.375A pdb=" N SER R 92 " --> pdb=" O GLY R 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 154 through 162 Processing helix chain 'R' and resid 491 through 495 removed outlier: 3.856A pdb=" N ARG R 494 " --> pdb=" O LEU R 491 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N ILE R 495 " --> pdb=" O PHE R 492 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 491 through 495' Processing helix chain 'C' and resid 57 through 65 removed outlier: 3.551A pdb=" N HIS C 65 " --> pdb=" O LEU C 61 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'L' and resid 22 through 24 removed outlier: 4.441A pdb=" N GLN L 155 " --> pdb=" O TYR L 80 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR L 76 " --> pdb=" O TYR L 159 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'L' and resid 106 through 112 removed outlier: 7.052A pdb=" N VAL L 96 " --> pdb=" O ILE L 108 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N GLN L 110 " --> pdb=" O ILE L 94 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N ILE L 94 " --> pdb=" O GLN L 110 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N GLU L 112 " --> pdb=" O SER L 92 " (cutoff:3.500A) removed outlier: 7.680A pdb=" N SER L 92 " --> pdb=" O GLU L 112 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N ASN L 144 " --> pdb=" O PRO L 91 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N LYS L 93 " --> pdb=" O LEU L 142 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'L' and resid 54 through 55 Processing sheet with id=AA4, first strand: chain 'L' and resid 73 through 74 removed outlier: 3.548A pdb=" N THR L 132 " --> pdb=" O VAL L 74 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 11 through 13 removed outlier: 6.039A pdb=" N ILE A 12 " --> pdb=" O PHE A 510 " (cutoff:3.500A) removed outlier: 6.138A pdb=" N ARG A 505 " --> pdb=" O THR A 501 " (cutoff:3.500A) removed outlier: 6.142A pdb=" N THR A 501 " --> pdb=" O ARG A 505 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LEU A 497 " --> pdb=" O VAL A 509 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 18 through 19 Processing sheet with id=AA7, first strand: chain 'A' and resid 72 through 73 Processing sheet with id=AA8, first strand: chain 'A' and resid 72 through 73 removed outlier: 6.518A pdb=" N LYS A 104 " --> pdb=" O VAL A 113 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N VAL A 113 " --> pdb=" O LYS A 104 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 125 through 132 Processing sheet with id=AB1, first strand: chain 'A' and resid 177 through 182 removed outlier: 3.615A pdb=" N ASN A 179 " --> pdb=" O GLU A 190 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N MET A 210 " --> pdb=" O LEU A 223 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 177 through 182 removed outlier: 3.615A pdb=" N ASN A 179 " --> pdb=" O GLU A 190 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N MET A 210 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N LEU A 407 " --> pdb=" O PRO A 222 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ILE A 409 " --> pdb=" O ARG A 272 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N ARG A 272 " --> pdb=" O ILE A 409 " (cutoff:3.500A) removed outlier: 5.699A pdb=" N HIS A 411 " --> pdb=" O THR A 270 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N THR A 270 " --> pdb=" O HIS A 411 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL A 265 " --> pdb=" O ASP A 260 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N ILE A 255 " --> pdb=" O LEU A 249 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N LEU A 249 " --> pdb=" O ILE A 255 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N MET A 257 " --> pdb=" O VAL A 247 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 430 through 434 removed outlier: 4.200A pdb=" N LYS A 440 " --> pdb=" O PHE A 457 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LYS A 456 " --> pdb=" O SER A 470 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N SER A 470 " --> pdb=" O LYS A 456 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N GLN A 458 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N PHE A 468 " --> pdb=" O GLN A 458 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 860 through 862 removed outlier: 6.270A pdb=" N TYR A 860 " --> pdb=" O THR A 897 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'A' and resid 1047 through 1048 removed outlier: 6.369A pdb=" N VAL A1047 " --> pdb=" O ARG A1110 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 1572 through 1574 Processing sheet with id=AB7, first strand: chain 'A' and resid 1628 through 1629 removed outlier: 3.676A pdb=" N THR A1628 " --> pdb=" O ASP A1623 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N VAL A1620 " --> pdb=" O LEU A1697 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N VAL A1699 " --> pdb=" O VAL A1620 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N VAL A1622 " --> pdb=" O VAL A1699 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 1647 through 1651 removed outlier: 3.830A pdb=" N THR A1647 " --> pdb=" O TYR A1638 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N GLU A1635 " --> pdb=" O ILE A1666 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ILE A1666 " --> pdb=" O GLU A1635 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N THR A1637 " --> pdb=" O LYS A1664 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'N' and resid 590 through 597 removed outlier: 4.155A pdb=" N GLY N 590 " --> pdb=" O LYS C 6 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N VAL C 11 " --> pdb=" O LYS N 638 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'N' and resid 590 through 597 removed outlier: 4.155A pdb=" N GLY N 590 " --> pdb=" O LYS C 6 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N THR N 645 " --> pdb=" O LYS C 6 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'N' and resid 675 through 677 Processing sheet with id=AC3, first strand: chain 'I' and resid 12 through 18 removed outlier: 6.183A pdb=" N VAL I 13 " --> pdb=" O GLU I 745 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N GLU I 745 " --> pdb=" O VAL I 13 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY I 15 " --> pdb=" O VAL I 743 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N HIS I 740 " --> pdb=" O SER I 735 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'I' and resid 23 through 28 removed outlier: 5.962A pdb=" N ARG I 48 " --> pdb=" O ARG I 54 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N ARG I 54 " --> pdb=" O ARG I 48 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 71 through 73 removed outlier: 6.866A pdb=" N ASP I 94 " --> pdb=" O SER I 100 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N SER I 100 " --> pdb=" O ASP I 94 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 112 through 117 removed outlier: 6.118A pdb=" N ALA I 189 " --> pdb=" O LYS I 194 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N LYS I 194 " --> pdb=" O ALA I 189 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 204 through 210 removed outlier: 5.459A pdb=" N CYS I 205 " --> pdb=" O GLU I 222 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N GLU I 222 " --> pdb=" O CYS I 205 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA I 207 " --> pdb=" O VAL I 220 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR I 225 " --> pdb=" O ALA I 228 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N SER I 229 " --> pdb=" O ARG I 558 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ARG I 558 " --> pdb=" O SER I 229 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N VAL I 231 " --> pdb=" O LEU I 556 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ILE I 552 " --> pdb=" O GLN I 235 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N GLU I 237 " --> pdb=" O GLN I 550 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N GLN I 550 " --> pdb=" O GLU I 237 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 574 through 578 removed outlier: 11.701A pdb=" N TYR I 596 " --> pdb=" O PHE I 620 " (cutoff:3.500A) removed outlier: 8.966A pdb=" N PHE I 620 " --> pdb=" O TYR I 596 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N MET I 598 " --> pdb=" O ILE I 618 " (cutoff:3.500A) removed outlier: 8.704A pdb=" N ARG I 703 " --> pdb=" O LEU I 615 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ALA I 617 " --> pdb=" O ARG I 703 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N MET I 705 " --> pdb=" O ALA I 617 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N LYS I 619 " --> pdb=" O MET I 705 " (cutoff:3.500A) removed outlier: 7.994A pdb=" N PHE I 707 " --> pdb=" O LYS I 619 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLY I 621 " --> pdb=" O PHE I 707 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 636 through 642 removed outlier: 6.723A pdb=" N VAL I 652 " --> pdb=" O LEU I 639 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ALA I 641 " --> pdb=" O THR I 650 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N THR I 650 " --> pdb=" O ALA I 641 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 636 through 642 removed outlier: 6.723A pdb=" N VAL I 652 " --> pdb=" O LEU I 639 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ALA I 641 " --> pdb=" O THR I 650 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N THR I 650 " --> pdb=" O ALA I 641 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'S' and resid 326 through 327 removed outlier: 4.290A pdb=" N ALA S 326 " --> pdb=" O ASP R 180 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N LYS R 177 " --> pdb=" O PHE R 469 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE R 469 " --> pdb=" O LYS R 177 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N TYR R 448 " --> pdb=" O GLY R 461 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'S' and resid 374 through 377 Processing sheet with id=AD4, first strand: chain 'S' and resid 405 through 406 removed outlier: 3.716A pdb=" N CYS S 411 " --> pdb=" O CYS S 406 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'R' and resid 193 through 195 Processing sheet with id=AD6, first strand: chain 'R' and resid 232 through 235 removed outlier: 4.443A pdb=" N PHE R 252 " --> pdb=" O THR R 248 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N LEU R 267 " --> pdb=" O VAL R 253 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE R 255 " --> pdb=" O SER R 265 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER R 265 " --> pdb=" O ILE R 255 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'R' and resid 274 through 276 removed outlier: 3.790A pdb=" N SER R 286 " --> pdb=" O LEU R 294 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N SER R 288 " --> pdb=" O MET R 292 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N MET R 292 " --> pdb=" O SER R 288 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N LEU R 309 " --> pdb=" O ILE R 293 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'R' and resid 320 through 321 removed outlier: 3.576A pdb=" N LYS R 320 " --> pdb=" O ALA R 329 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N VAL R 339 " --> pdb=" O VAL R 348 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'R' and resid 361 through 363 removed outlier: 3.606A pdb=" N ALA R 362 " --> pdb=" O ALA R 372 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'R' and resid 402 through 407 removed outlier: 6.631A pdb=" N THR R 417 " --> pdb=" O CYS R 403 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LEU R 405 " --> pdb=" O VAL R 415 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N VAL R 415 " --> pdb=" O LEU R 405 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N TRP R 407 " --> pdb=" O GLU R 413 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N GLU R 413 " --> pdb=" O TRP R 407 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N VAL R 427 " --> pdb=" O VAL R 436 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 46 through 48 4336 hydrogen bonds defined for protein. 12814 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: 28.53 Time building geometry restraints manager: 25.10 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 22849 1.34 - 1.46: 13102 1.46 - 1.58: 36337 1.58 - 1.70: 0 1.70 - 1.82: 661 Bond restraints: 72949 Sorted by residual: bond pdb=" N ASP Z 269 " pdb=" CA ASP Z 269 " ideal model delta sigma weight residual 1.455 1.492 -0.037 1.25e-02 6.40e+03 8.54e+00 bond pdb=" N LYS R 166 " pdb=" CA LYS R 166 " ideal model delta sigma weight residual 1.453 1.487 -0.033 1.30e-02 5.92e+03 6.61e+00 bond pdb=" N LEU C 46 " pdb=" CA LEU C 46 " ideal model delta sigma weight residual 1.453 1.486 -0.033 1.31e-02 5.83e+03 6.34e+00 bond pdb=" N GLU M 40 " pdb=" CA GLU M 40 " ideal model delta sigma weight residual 1.458 1.492 -0.034 1.37e-02 5.33e+03 6.16e+00 bond pdb=" N LEU Z 266 " pdb=" CA LEU Z 266 " ideal model delta sigma weight residual 1.457 1.489 -0.032 1.29e-02 6.01e+03 6.11e+00 ... (remaining 72944 not shown) Histogram of bond angle deviations from ideal: 95.71 - 103.40: 782 103.40 - 111.08: 28485 111.08 - 118.77: 30179 118.77 - 126.45: 38155 126.45 - 134.14: 1130 Bond angle restraints: 98731 Sorted by residual: angle pdb=" N ILE A 420 " pdb=" CA ILE A 420 " pdb=" C ILE A 420 " ideal model delta sigma weight residual 111.91 105.81 6.10 8.90e-01 1.26e+00 4.70e+01 angle pdb=" CB ILE U 297 " pdb=" CG1 ILE U 297 " pdb=" CD1 ILE U 297 " ideal model delta sigma weight residual 113.80 123.77 -9.97 2.10e+00 2.27e-01 2.25e+01 angle pdb=" CA ILE U 297 " pdb=" CB ILE U 297 " pdb=" CG1 ILE U 297 " ideal model delta sigma weight residual 110.40 118.33 -7.93 1.70e+00 3.46e-01 2.18e+01 angle pdb=" CA LYS G 12 " pdb=" CB LYS G 12 " pdb=" CG LYS G 12 " ideal model delta sigma weight residual 114.10 122.78 -8.68 2.00e+00 2.50e-01 1.88e+01 angle pdb=" C LYS A1922 " pdb=" N MET A1923 " pdb=" CA MET A1923 " ideal model delta sigma weight residual 122.38 110.61 11.77 2.90e+00 1.19e-01 1.65e+01 ... (remaining 98726 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.14: 38954 18.14 - 36.28: 4181 36.28 - 54.42: 765 54.42 - 72.56: 179 72.56 - 90.70: 66 Dihedral angle restraints: 44145 sinusoidal: 17824 harmonic: 26321 Sorted by residual: dihedral pdb=" CB CYS V 418 " pdb=" SG CYS V 418 " pdb=" SG CYS V 442 " pdb=" CB CYS V 442 " ideal model delta sinusoidal sigma weight residual -86.00 -152.10 66.10 1 1.00e+01 1.00e-02 5.71e+01 dihedral pdb=" CA GLU Z 318 " pdb=" C GLU Z 318 " pdb=" N GLY Z 319 " pdb=" CA GLY Z 319 " ideal model delta harmonic sigma weight residual 180.00 157.09 22.91 0 5.00e+00 4.00e-02 2.10e+01 dihedral pdb=" CA GLU M 48 " pdb=" C GLU M 48 " pdb=" N SER M 49 " pdb=" CA SER M 49 " ideal model delta harmonic sigma weight residual 180.00 -158.05 -21.95 0 5.00e+00 4.00e-02 1.93e+01 ... (remaining 44142 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.047: 8678 0.047 - 0.095: 1932 0.095 - 0.142: 353 0.142 - 0.189: 20 0.189 - 0.237: 3 Chirality restraints: 10986 Sorted by residual: chirality pdb=" CB ILE R 458 " pdb=" CA ILE R 458 " pdb=" CG1 ILE R 458 " pdb=" CG2 ILE R 458 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.24 2.00e-01 2.50e+01 1.40e+00 chirality pdb=" CB ILE A1314 " pdb=" CA ILE A1314 " pdb=" CG1 ILE A1314 " pdb=" CG2 ILE A1314 " both_signs ideal model delta sigma weight residual False 2.64 2.87 -0.23 2.00e-01 2.50e+01 1.29e+00 chirality pdb=" CG LEU D 41 " pdb=" CB LEU D 41 " pdb=" CD1 LEU D 41 " pdb=" CD2 LEU D 41 " both_signs ideal model delta sigma weight residual False -2.59 -2.38 -0.21 2.00e-01 2.50e+01 1.12e+00 ... (remaining 10983 not shown) Planarity restraints: 12592 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP Z 239 " -0.027 2.00e-02 2.50e+03 2.34e-02 1.37e+01 pdb=" CG TRP Z 239 " 0.061 2.00e-02 2.50e+03 pdb=" CD1 TRP Z 239 " -0.027 2.00e-02 2.50e+03 pdb=" CD2 TRP Z 239 " 0.003 2.00e-02 2.50e+03 pdb=" NE1 TRP Z 239 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TRP Z 239 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP Z 239 " 0.004 2.00e-02 2.50e+03 pdb=" CZ2 TRP Z 239 " 0.004 2.00e-02 2.50e+03 pdb=" CZ3 TRP Z 239 " -0.014 2.00e-02 2.50e+03 pdb=" CH2 TRP Z 239 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A1287 " 0.015 2.00e-02 2.50e+03 2.22e-02 9.87e+00 pdb=" CG TYR A1287 " -0.053 2.00e-02 2.50e+03 pdb=" CD1 TYR A1287 " 0.017 2.00e-02 2.50e+03 pdb=" CD2 TYR A1287 " 0.024 2.00e-02 2.50e+03 pdb=" CE1 TYR A1287 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR A1287 " -0.005 2.00e-02 2.50e+03 pdb=" CZ TYR A1287 " 0.001 2.00e-02 2.50e+03 pdb=" OH TYR A1287 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE Q 164 " -0.019 2.00e-02 2.50e+03 2.35e-02 9.63e+00 pdb=" CG PHE Q 164 " 0.054 2.00e-02 2.50e+03 pdb=" CD1 PHE Q 164 " -0.016 2.00e-02 2.50e+03 pdb=" CD2 PHE Q 164 " -0.016 2.00e-02 2.50e+03 pdb=" CE1 PHE Q 164 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 PHE Q 164 " -0.002 2.00e-02 2.50e+03 pdb=" CZ PHE Q 164 " 0.000 2.00e-02 2.50e+03 ... (remaining 12589 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 5315 2.73 - 3.27: 76752 3.27 - 3.82: 127800 3.82 - 4.36: 146992 4.36 - 4.90: 248457 Nonbonded interactions: 605316 Sorted by model distance: nonbonded pdb=" N GLN J 70 " pdb=" OE1 GLN J 70 " model vdw 2.191 2.520 nonbonded pdb=" O ASN S 372 " pdb=" ND2 ASN S 372 " model vdw 2.195 2.520 nonbonded pdb=" OG SER J 566 " pdb=" OE1 GLU J 568 " model vdw 2.198 2.440 nonbonded pdb=" N TRP J 149 " pdb=" OD2 ASP P 23 " model vdw 2.199 2.520 nonbonded pdb=" O ASP G 15 " pdb=" OH TYR Q 487 " model vdw 2.201 2.440 ... (remaining 605311 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 'G' and (resid 1 through 24 or (resid 25 and (name N or name CA or name C \ or name O or name CB )) or resid 26)) selection = chain 'W' } ncs_group { reference = (chain 'J' and (resid 5 through 632 or resid 634 through 769)) selection = (chain 'P' and (resid 5 through 632 or resid 634 through 768 or (resid 769 and ( \ name N or name CA or name C or name O or name CB )))) } ncs_group { reference = (chain 'K' and (resid 1 through 94 or (resid 95 and (name N or name CA or name C \ or name O or name CB )) or (resid 123 and (name N or name CA or name C or name \ O or name CB )) or resid 124 through 221 or (resid 222 and (name N or name CA or \ name C or name O or name CB )) or resid 223 through 509 or resid 511 through 52 \ 8 or resid 548 or resid 560)) selection = (chain 'Q' and (resid 1 through 3 or (resid 4 and (name N or name CA or name C o \ r name O or name CB )) or resid 5 through 509 or resid 511 through 530)) } ncs_group { reference = (chain 'U' and (resid 24 through 43 or resid 45 through 521 or (resid 522 and (n \ ame N or name CA or name C or name O or name CB )) or resid 523 or (resid 524 an \ d (name N or name CA or name C or name O or name CB )) or resid 525 through 542 \ or (resid 543 and (name N or name CA or name C or name O or name CB )) or resid \ 544 through 550 or (resid 551 and (name N or name CA or name C or name O or name \ CB )) or resid 552 through 556 or (resid 557 and (name N or name CA or name C o \ r name O or name CB )))) selection = (chain 'V' and (resid 24 through 43 or resid 45 through 135 or resid 145 through \ 557)) } ncs_group { reference = (chain 'Y' and (resid 35 through 110 or (resid 131 and (name N or name CA or nam \ e C or name O or name CB )) or resid 132 through 471 or (resid 472 and (name N o \ r name CA or name C or name O or name CB )) or resid 473 through 499 or resid 50 \ 1 through 540)) selection = (chain 'Z' and (resid 35 through 110 or resid 131 through 263 or (resid 264 and \ (name N or name CA or name C or name O or name CB )) or resid 265 through 452 or \ (resid 453 through 454 and (name N or name CA or name C or name O or name CB )) \ or resid 455 through 458 or (resid 459 and (name N or name CA or name C or name \ O or name CB )) or resid 460 through 499 or resid 501 through 540)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.14 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.990 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 12.140 Check model and map are aligned: 0.790 Set scattering table: 0.480 Process input model: 170.020 Find NCS groups from input model: 3.160 Set up NCS constraints: 0.330 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.280 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 192.260 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7387 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 : 0.003 0.061 72949 Z= 0.229 Angle : 0.643 12.162 98731 Z= 0.331 Chirality : 0.040 0.237 10986 Planarity : 0.004 0.099 12592 Dihedral : 15.494 90.703 27092 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 13.10 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.49 % Favored : 96.48 % Rotamer: Outliers : 0.28 % Allowed : 15.86 % Favored : 83.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % 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: 1.00 (0.09), residues: 8819 helix: 1.62 (0.07), residues: 5615 sheet: -0.27 (0.22), residues: 592 loop : -1.21 (0.12), residues: 2612 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.002 TRP Z 239 HIS 0.012 0.001 HIS Z 89 PHE 0.054 0.001 PHE Q 164 TYR 0.053 0.001 TYR A1287 ARG 0.008 0.000 ARG J 59 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2635 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 2615 time to evaluate : 6.103 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: L 55 GLN cc_start: 0.8402 (tt0) cc_final: 0.8150 (tt0) REVERT: L 57 ASP cc_start: 0.7953 (t0) cc_final: 0.7677 (t0) REVERT: L 130 LYS cc_start: 0.7908 (mtpt) cc_final: 0.7478 (mtmm) REVERT: L 162 VAL cc_start: 0.7563 (m) cc_final: 0.7360 (t) REVERT: D 29 GLU cc_start: 0.7184 (pm20) cc_final: 0.6470 (pm20) REVERT: D 33 GLN cc_start: 0.7769 (mt0) cc_final: 0.7127 (mp10) REVERT: D 34 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7688 (mt-10) REVERT: D 42 GLN cc_start: 0.8285 (mm-40) cc_final: 0.7996 (mt0) REVERT: A 161 MET cc_start: 0.8410 (mmt) cc_final: 0.7996 (mpp) REVERT: A 172 SER cc_start: 0.8569 (t) cc_final: 0.8274 (p) REVERT: A 181 TRP cc_start: 0.8359 (m100) cc_final: 0.8142 (m100) REVERT: A 210 MET cc_start: 0.7384 (OUTLIER) cc_final: 0.6284 (mtm) REVERT: A 218 ASP cc_start: 0.7443 (m-30) cc_final: 0.7213 (m-30) REVERT: A 259 TYR cc_start: 0.6935 (t80) cc_final: 0.6634 (t80) REVERT: A 446 VAL cc_start: 0.8622 (t) cc_final: 0.8421 (m) REVERT: A 457 PHE cc_start: 0.7231 (p90) cc_final: 0.7023 (p90) REVERT: A 503 VAL cc_start: 0.8125 (m) cc_final: 0.7919 (t) REVERT: A 585 HIS cc_start: 0.7119 (t-90) cc_final: 0.6878 (t70) REVERT: A 678 THR cc_start: 0.7352 (t) cc_final: 0.7134 (m) REVERT: A 757 THR cc_start: 0.8067 (p) cc_final: 0.7691 (m) REVERT: A 869 ARG cc_start: 0.7508 (ttm-80) cc_final: 0.7061 (mtt-85) REVERT: A 1018 ASP cc_start: 0.7048 (p0) cc_final: 0.6643 (p0) REVERT: A 1020 ASN cc_start: 0.8774 (t0) cc_final: 0.8551 (t0) REVERT: A 1285 MET cc_start: 0.8107 (mmt) cc_final: 0.7834 (mmt) REVERT: A 1286 GLU cc_start: 0.7659 (mp0) cc_final: 0.7122 (mp0) REVERT: A 1289 THR cc_start: 0.8177 (p) cc_final: 0.7848 (t) REVERT: A 1316 MET cc_start: 0.7947 (mtt) cc_final: 0.7734 (mtp) REVERT: A 1493 LYS cc_start: 0.8362 (mmmt) cc_final: 0.8107 (mtpp) REVERT: A 1522 SER cc_start: 0.8566 (m) cc_final: 0.8355 (t) REVERT: A 1527 MET cc_start: 0.8197 (mmm) cc_final: 0.7997 (mmm) REVERT: A 1560 MET cc_start: 0.8774 (ttp) cc_final: 0.8536 (ttt) REVERT: A 1635 GLU cc_start: 0.7312 (tm-30) cc_final: 0.7042 (tm-30) REVERT: A 1711 ASP cc_start: 0.7290 (p0) cc_final: 0.6830 (p0) REVERT: A 1713 MET cc_start: 0.7907 (pmm) cc_final: 0.7324 (pmm) REVERT: A 1734 LYS cc_start: 0.7790 (mmmt) cc_final: 0.7556 (tptp) REVERT: A 1775 LEU cc_start: 0.7502 (tp) cc_final: 0.7285 (tp) REVERT: A 1783 THR cc_start: 0.8297 (p) cc_final: 0.8022 (p) REVERT: A 1928 LEU cc_start: 0.8666 (tp) cc_final: 0.8459 (tp) REVERT: N 77 GLU cc_start: 0.5807 (tp30) cc_final: 0.5468 (tp30) REVERT: N 87 ILE cc_start: 0.7551 (mm) cc_final: 0.7265 (mm) REVERT: N 118 LEU cc_start: 0.8240 (mm) cc_final: 0.8016 (tp) REVERT: N 171 GLU cc_start: 0.7156 (pp20) cc_final: 0.6535 (pp20) REVERT: N 172 MET cc_start: 0.6963 (mtm) cc_final: 0.6351 (mtt) REVERT: N 173 ILE cc_start: 0.9231 (tp) cc_final: 0.8950 (tt) REVERT: N 186 GLN cc_start: 0.7965 (mm110) cc_final: 0.6926 (tp-100) REVERT: N 231 CYS cc_start: 0.4953 (t) cc_final: 0.4256 (t) REVERT: N 235 GLN cc_start: 0.7503 (pm20) cc_final: 0.7270 (pm20) REVERT: N 273 MET cc_start: 0.6948 (ttp) cc_final: 0.6719 (ttp) REVERT: N 288 GLU cc_start: 0.7134 (tt0) cc_final: 0.6862 (tt0) REVERT: N 323 ARG cc_start: 0.7084 (ttt90) cc_final: 0.6628 (ptm-80) REVERT: N 359 GLU cc_start: 0.7257 (mm-30) cc_final: 0.7013 (mm-30) REVERT: N 397 ILE cc_start: 0.8594 (mt) cc_final: 0.8289 (mt) REVERT: N 400 TYR cc_start: 0.8041 (t80) cc_final: 0.7767 (t80) REVERT: N 401 ILE cc_start: 0.8168 (mt) cc_final: 0.7966 (mp) REVERT: N 425 ARG cc_start: 0.7965 (mtt-85) cc_final: 0.7734 (mtp85) REVERT: N 429 ARG cc_start: 0.7876 (ptp90) cc_final: 0.7640 (ptp90) REVERT: N 476 GLU cc_start: 0.7700 (mt-10) cc_final: 0.7051 (mt-10) REVERT: N 479 ASP cc_start: 0.6938 (m-30) cc_final: 0.6696 (m-30) REVERT: N 501 ILE cc_start: 0.8027 (mm) cc_final: 0.7819 (mt) REVERT: N 511 SER cc_start: 0.7316 (t) cc_final: 0.7104 (t) REVERT: N 512 LYS cc_start: 0.8429 (tttt) cc_final: 0.8141 (tttt) REVERT: N 514 LEU cc_start: 0.8573 (tt) cc_final: 0.8363 (tt) REVERT: N 519 TYR cc_start: 0.8419 (t80) cc_final: 0.8141 (t80) REVERT: N 541 ASN cc_start: 0.7678 (p0) cc_final: 0.7348 (p0) REVERT: N 560 MET cc_start: 0.7251 (mmt) cc_final: 0.7035 (mmt) REVERT: N 564 MET cc_start: 0.7281 (mpp) cc_final: 0.6988 (mpp) REVERT: I 31 LYS cc_start: 0.7815 (mmtt) cc_final: 0.7551 (ttmm) REVERT: I 78 LYS cc_start: 0.7940 (mttp) cc_final: 0.7684 (mtpp) REVERT: I 86 ASP cc_start: 0.6813 (m-30) cc_final: 0.6578 (m-30) REVERT: I 116 MET cc_start: 0.7432 (ppp) cc_final: 0.7067 (ppp) REVERT: I 255 PHE cc_start: 0.6832 (m-10) cc_final: 0.6421 (m-80) REVERT: I 279 ILE cc_start: 0.8285 (mt) cc_final: 0.8068 (mm) REVERT: I 281 MET cc_start: 0.6373 (tpt) cc_final: 0.5799 (tpt) REVERT: I 285 SER cc_start: 0.6869 (t) cc_final: 0.6266 (p) REVERT: I 289 LYS cc_start: 0.8119 (mmpt) cc_final: 0.7871 (mmpt) REVERT: I 302 ASP cc_start: 0.8158 (t0) cc_final: 0.7926 (t0) REVERT: I 331 LYS cc_start: 0.8079 (tppt) cc_final: 0.7844 (mmmm) REVERT: I 332 LYS cc_start: 0.8088 (pptt) cc_final: 0.7714 (pptt) REVERT: I 414 PHE cc_start: 0.8091 (m-80) cc_final: 0.7839 (m-80) REVERT: I 419 ARG cc_start: 0.8056 (mtp-110) cc_final: 0.7804 (ttp-170) REVERT: I 423 VAL cc_start: 0.8947 (p) cc_final: 0.8684 (t) REVERT: I 426 LEU cc_start: 0.8307 (mt) cc_final: 0.8039 (mt) REVERT: I 525 VAL cc_start: 0.8406 (t) cc_final: 0.8189 (m) REVERT: I 535 GLN cc_start: 0.8028 (tt0) cc_final: 0.7810 (tt0) REVERT: I 542 ASP cc_start: 0.6805 (t0) cc_final: 0.6592 (t0) REVERT: I 546 LYS cc_start: 0.7942 (mtmm) cc_final: 0.7722 (mtmm) REVERT: I 559 ASP cc_start: 0.6595 (p0) cc_final: 0.4553 (p0) REVERT: I 572 PHE cc_start: 0.7640 (t80) cc_final: 0.7221 (t80) REVERT: I 576 TRP cc_start: 0.8129 (t-100) cc_final: 0.7692 (t-100) REVERT: I 584 HIS cc_start: 0.6800 (m-70) cc_final: 0.6462 (m170) REVERT: I 585 TYR cc_start: 0.7614 (m-80) cc_final: 0.7299 (m-80) REVERT: I 642 GLN cc_start: 0.7846 (tt0) cc_final: 0.7583 (tt0) REVERT: I 651 VAL cc_start: 0.8577 (t) cc_final: 0.8349 (m) REVERT: I 669 LEU cc_start: 0.8516 (pp) cc_final: 0.8265 (pp) REVERT: I 728 ARG cc_start: 0.6960 (mmm160) cc_final: 0.6606 (tpt90) REVERT: I 729 LYS cc_start: 0.7991 (mptt) cc_final: 0.7503 (mptt) REVERT: O 135 PHE cc_start: 0.8687 (t80) cc_final: 0.8427 (t80) REVERT: O 143 TYR cc_start: 0.8433 (t80) cc_final: 0.8112 (t80) REVERT: O 229 LYS cc_start: 0.8343 (mtmm) cc_final: 0.8131 (mtmm) REVERT: O 240 LEU cc_start: 0.8460 (mt) cc_final: 0.8242 (mm) REVERT: O 246 PHE cc_start: 0.8129 (m-80) cc_final: 0.7928 (m-10) REVERT: O 263 ARG cc_start: 0.8575 (ptt180) cc_final: 0.8072 (ptt180) REVERT: O 293 GLU cc_start: 0.7157 (tt0) cc_final: 0.6754 (tt0) REVERT: O 325 GLN cc_start: 0.7903 (mm-40) cc_final: 0.7679 (mm-40) REVERT: O 334 SER cc_start: 0.8174 (m) cc_final: 0.7852 (t) REVERT: O 367 LYS cc_start: 0.8654 (tptt) cc_final: 0.8384 (mmmm) REVERT: O 406 ASP cc_start: 0.7436 (m-30) cc_final: 0.7200 (m-30) REVERT: O 411 LYS cc_start: 0.8390 (tttp) cc_final: 0.8131 (ttmt) REVERT: O 466 PHE cc_start: 0.8108 (m-80) cc_final: 0.7680 (m-80) REVERT: O 542 GLU cc_start: 0.7603 (mm-30) cc_final: 0.7283 (mm-30) REVERT: O 691 ILE cc_start: 0.8085 (mt) cc_final: 0.7766 (mm) REVERT: O 732 ARG cc_start: 0.6623 (ptm-80) cc_final: 0.6267 (ptm-80) REVERT: O 736 LEU cc_start: 0.8027 (mt) cc_final: 0.7608 (mt) REVERT: S 120 ASN cc_start: 0.6579 (t0) cc_final: 0.6297 (t0) REVERT: S 367 LYS cc_start: 0.8275 (mmtt) cc_final: 0.7889 (mmtt) REVERT: S 442 LYS cc_start: 0.7802 (pptt) cc_final: 0.7406 (pptt) REVERT: K 25 TRP cc_start: 0.8035 (m100) cc_final: 0.7772 (m100) REVERT: K 73 ARG cc_start: 0.7719 (ttm110) cc_final: 0.7513 (ttm110) REVERT: K 81 TYR cc_start: 0.8360 (t80) cc_final: 0.7914 (t80) REVERT: K 129 LYS cc_start: 0.8059 (mmtp) cc_final: 0.7806 (mmtp) REVERT: K 164 PHE cc_start: 0.8389 (t80) cc_final: 0.8005 (t80) REVERT: K 167 PHE cc_start: 0.8555 (t80) cc_final: 0.8354 (t80) REVERT: K 210 LYS cc_start: 0.7962 (mtmt) cc_final: 0.7731 (mtmt) REVERT: K 258 MET cc_start: 0.7238 (mmt) cc_final: 0.6970 (mmp) REVERT: K 283 GLU cc_start: 0.8338 (tt0) cc_final: 0.7376 (mt-10) REVERT: K 290 LYS cc_start: 0.8397 (mmmt) cc_final: 0.8190 (mmmm) REVERT: K 331 LYS cc_start: 0.8221 (pttt) cc_final: 0.8006 (ptmm) REVERT: K 349 GLU cc_start: 0.7758 (mm-30) cc_final: 0.7370 (mm-30) REVERT: K 364 MET cc_start: 0.8476 (mtp) cc_final: 0.8183 (mtp) REVERT: K 377 GLU cc_start: 0.7171 (mm-30) cc_final: 0.6935 (mm-30) REVERT: K 417 GLU cc_start: 0.7476 (mp0) cc_final: 0.7106 (mp0) REVERT: K 500 ASP cc_start: 0.8297 (t70) cc_final: 0.7810 (m-30) REVERT: W 8 ARG cc_start: 0.8532 (ttt90) cc_final: 0.8247 (ttt90) REVERT: M 12 LEU cc_start: 0.8284 (OUTLIER) cc_final: 0.8081 (tt) REVERT: H 79 MET cc_start: 0.7713 (mmm) cc_final: 0.7483 (mmt) REVERT: H 102 LEU cc_start: 0.8576 (mm) cc_final: 0.8288 (mt) REVERT: J 6 GLU cc_start: 0.7839 (pm20) cc_final: 0.7615 (pm20) REVERT: J 13 TRP cc_start: 0.7599 (m100) cc_final: 0.7311 (m100) REVERT: J 29 GLU cc_start: 0.7151 (pt0) cc_final: 0.6756 (mt-10) REVERT: J 67 THR cc_start: 0.7817 (p) cc_final: 0.7511 (m) REVERT: J 91 ILE cc_start: 0.8392 (mt) cc_final: 0.8076 (mt) REVERT: J 493 SER cc_start: 0.8530 (p) cc_final: 0.8080 (t) REVERT: J 519 GLU cc_start: 0.7688 (pp20) cc_final: 0.7052 (tm-30) REVERT: J 520 ARG cc_start: 0.8222 (ttp80) cc_final: 0.7787 (ptt90) REVERT: J 686 GLU cc_start: 0.6536 (tm-30) cc_final: 0.5701 (tm-30) REVERT: J 720 LYS cc_start: 0.8461 (ttmm) cc_final: 0.8238 (ttmm) REVERT: J 732 ILE cc_start: 0.7634 (mm) cc_final: 0.7338 (mm) REVERT: J 762 TRP cc_start: 0.7995 (m-10) cc_final: 0.7783 (m-10) REVERT: P 14 GLN cc_start: 0.7098 (mt0) cc_final: 0.6895 (mt0) REVERT: P 19 TYR cc_start: 0.7866 (m-80) cc_final: 0.7610 (m-80) REVERT: P 29 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7269 (tt0) REVERT: P 38 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7578 (tt0) REVERT: P 133 LYS cc_start: 0.8088 (ptpt) cc_final: 0.7777 (ptpp) REVERT: P 160 GLU cc_start: 0.6961 (mp0) cc_final: 0.6726 (mp0) REVERT: P 460 GLU cc_start: 0.6749 (tp30) cc_final: 0.6173 (tp30) REVERT: P 476 LEU cc_start: 0.8334 (tp) cc_final: 0.8133 (tt) REVERT: P 482 LYS cc_start: 0.8211 (mttp) cc_final: 0.7833 (mtpp) REVERT: P 493 SER cc_start: 0.7618 (p) cc_final: 0.7346 (t) REVERT: P 619 LYS cc_start: 0.7784 (mttt) cc_final: 0.7468 (mttm) REVERT: P 639 TYR cc_start: 0.8143 (t80) cc_final: 0.7597 (t80) REVERT: P 652 SER cc_start: 0.8573 (m) cc_final: 0.8328 (p) REVERT: P 656 MET cc_start: 0.8029 (tmm) cc_final: 0.7724 (tmm) REVERT: P 659 GLN cc_start: 0.7589 (tp40) cc_final: 0.7329 (tp-100) REVERT: P 670 VAL cc_start: 0.7926 (p) cc_final: 0.7468 (m) REVERT: P 699 ASP cc_start: 0.7205 (t0) cc_final: 0.6977 (t0) REVERT: P 702 ASN cc_start: 0.8115 (t0) cc_final: 0.7900 (t0) REVERT: P 713 LEU cc_start: 0.8021 (mt) cc_final: 0.7799 (mt) REVERT: P 718 LYS cc_start: 0.7358 (mmmm) cc_final: 0.7080 (mmmm) REVERT: P 765 ASP cc_start: 0.7751 (t0) cc_final: 0.6255 (t0) REVERT: Q 4 GLU cc_start: 0.7678 (mp0) cc_final: 0.7453 (mp0) REVERT: Q 12 GLN cc_start: 0.7167 (tm130) cc_final: 0.6552 (tm130) REVERT: Q 20 GLN cc_start: 0.7489 (mm-40) cc_final: 0.7094 (mm110) REVERT: Q 133 CYS cc_start: 0.7985 (t) cc_final: 0.7749 (t) REVERT: Q 152 SER cc_start: 0.8001 (m) cc_final: 0.7759 (t) REVERT: Q 155 GLU cc_start: 0.6856 (tp30) cc_final: 0.6443 (tp30) REVERT: Q 158 LYS cc_start: 0.8832 (mttt) cc_final: 0.8605 (mttp) REVERT: Q 198 GLN cc_start: 0.7697 (tt0) cc_final: 0.7374 (tt0) REVERT: Q 208 LYS cc_start: 0.8215 (mmmt) cc_final: 0.7814 (tppt) REVERT: Q 213 ASN cc_start: 0.7457 (p0) cc_final: 0.7223 (p0) REVERT: Q 330 GLU cc_start: 0.7559 (tp30) cc_final: 0.7343 (tp30) REVERT: Q 377 GLU cc_start: 0.8029 (mm-30) cc_final: 0.7533 (mm-30) REVERT: Q 445 GLU cc_start: 0.7555 (pp20) cc_final: 0.6927 (tm-30) REVERT: Q 466 ASP cc_start: 0.7714 (t70) cc_final: 0.7493 (t70) REVERT: Q 525 MET cc_start: 0.8198 (mmp) cc_final: 0.7670 (mmm) REVERT: Y 54 ARG cc_start: 0.7724 (ttt-90) cc_final: 0.7464 (ptm160) REVERT: Y 68 PRO cc_start: 0.6550 (Cg_endo) cc_final: 0.5985 (Cg_exo) REVERT: Y 69 GLU cc_start: 0.7334 (mp0) cc_final: 0.7131 (mp0) REVERT: Y 141 LYS cc_start: 0.7524 (mmtp) cc_final: 0.7266 (mmmt) REVERT: Y 148 MET cc_start: 0.7635 (ppp) cc_final: 0.6979 (ppp) REVERT: Y 156 ILE cc_start: 0.8109 (pt) cc_final: 0.7770 (pt) REVERT: Y 223 THR cc_start: 0.6940 (p) cc_final: 0.6580 (p) REVERT: Y 318 GLU cc_start: 0.7355 (mt-10) cc_final: 0.7106 (mt-10) REVERT: Y 488 ARG cc_start: 0.7108 (mtt-85) cc_final: 0.6612 (mtt-85) REVERT: Y 519 LEU cc_start: 0.7890 (mt) cc_final: 0.7633 (mm) REVERT: Y 526 GLN cc_start: 0.7201 (tm-30) cc_final: 0.6733 (tt0) REVERT: Y 547 GLU cc_start: 0.7831 (tp30) cc_final: 0.7511 (tp30) REVERT: U 30 ARG cc_start: 0.7741 (ptp-110) cc_final: 0.7539 (ptp-110) REVERT: U 84 MET cc_start: 0.7916 (tpp) cc_final: 0.7664 (tpp) REVERT: U 96 VAL cc_start: 0.8197 (t) cc_final: 0.7960 (m) REVERT: U 128 LYS cc_start: 0.8378 (tttt) cc_final: 0.8117 (ttmm) REVERT: U 153 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7537 (mt-10) REVERT: U 237 ILE cc_start: 0.8770 (tp) cc_final: 0.8505 (tt) REVERT: U 371 MET cc_start: 0.8243 (tpp) cc_final: 0.7866 (ttm) REVERT: U 399 TYR cc_start: 0.7833 (p90) cc_final: 0.7625 (p90) REVERT: U 407 GLN cc_start: 0.8245 (mt0) cc_final: 0.8030 (mt0) REVERT: U 496 ASP cc_start: 0.7474 (m-30) cc_final: 0.7045 (m-30) REVERT: V 48 LEU cc_start: 0.8360 (mt) cc_final: 0.8133 (mm) REVERT: V 147 LYS cc_start: 0.8680 (mttt) cc_final: 0.8468 (mtmm) REVERT: V 161 LYS cc_start: 0.8198 (mtpp) cc_final: 0.7690 (ttmt) REVERT: V 166 GLU cc_start: 0.7459 (pt0) cc_final: 0.7223 (pt0) REVERT: V 237 ILE cc_start: 0.8753 (tp) cc_final: 0.8297 (pt) REVERT: V 241 LEU cc_start: 0.8398 (mt) cc_final: 0.8163 (mt) REVERT: V 250 LYS cc_start: 0.8498 (mmtm) cc_final: 0.8104 (mmmt) REVERT: V 288 GLU cc_start: 0.7647 (tm-30) cc_final: 0.7414 (tm-30) REVERT: V 293 ASP cc_start: 0.7386 (t0) cc_final: 0.7035 (t70) REVERT: V 300 MET cc_start: 0.8239 (mmp) cc_final: 0.7930 (mmp) REVERT: V 301 ASP cc_start: 0.8359 (p0) cc_final: 0.8063 (p0) REVERT: V 302 THR cc_start: 0.8762 (m) cc_final: 0.8480 (p) REVERT: V 328 LYS cc_start: 0.8115 (mttt) cc_final: 0.7878 (mtmt) REVERT: V 371 MET cc_start: 0.7560 (ttm) cc_final: 0.7260 (ttm) REVERT: V 393 GLU cc_start: 0.8250 (mt-10) cc_final: 0.7995 (mt-10) REVERT: V 397 ARG cc_start: 0.6777 (ptt90) cc_final: 0.6408 (ptt90) REVERT: V 398 ASP cc_start: 0.7838 (t0) cc_final: 0.7607 (t0) REVERT: V 435 MET cc_start: 0.7648 (mpp) cc_final: 0.6160 (mpp) REVERT: V 447 ASN cc_start: 0.8080 (t0) cc_final: 0.7807 (t0) REVERT: V 467 LYS cc_start: 0.8130 (mttp) cc_final: 0.7808 (mttp) REVERT: Z 99 LYS cc_start: 0.7451 (mmtp) cc_final: 0.7197 (tppt) REVERT: Z 105 GLN cc_start: 0.7493 (tm-30) cc_final: 0.7134 (tm-30) REVERT: Z 142 MET cc_start: 0.6778 (mtt) cc_final: 0.6338 (mtp) REVERT: Z 148 MET cc_start: 0.6363 (ptp) cc_final: 0.6045 (ptp) REVERT: Z 194 GLU cc_start: 0.6743 (mm-30) cc_final: 0.6535 (mm-30) REVERT: Z 239 TRP cc_start: 0.6526 (t-100) cc_final: 0.6295 (t-100) REVERT: Z 267 LEU cc_start: 0.6080 (OUTLIER) cc_final: 0.5803 (mt) REVERT: Z 273 LEU cc_start: 0.7698 (mp) cc_final: 0.7473 (mm) REVERT: Z 293 LYS cc_start: 0.8266 (mmtt) cc_final: 0.8009 (mmmm) REVERT: Z 306 LYS cc_start: 0.8585 (tttt) cc_final: 0.8349 (ttmm) REVERT: Z 308 MET cc_start: 0.6886 (OUTLIER) cc_final: 0.6641 (mpp) REVERT: Z 318 GLU cc_start: 0.6203 (pp20) cc_final: 0.5739 (pp20) REVERT: Z 374 GLN cc_start: 0.7099 (tp40) cc_final: 0.6682 (tp40) REVERT: Z 393 ILE cc_start: 0.7963 (tp) cc_final: 0.7624 (tp) REVERT: Z 397 ARG cc_start: 0.7287 (tpp80) cc_final: 0.6638 (tpp80) REVERT: Z 431 ASN cc_start: 0.7185 (t0) cc_final: 0.6579 (t0) REVERT: Z 453 GLU cc_start: 0.6344 (mp0) cc_final: 0.6091 (mp0) REVERT: R 159 LYS cc_start: 0.8449 (mppt) cc_final: 0.8105 (mppt) REVERT: R 191 ASN cc_start: 0.5896 (m110) cc_final: 0.5530 (m-40) REVERT: R 194 ASP cc_start: 0.5901 (t0) cc_final: 0.5577 (t0) REVERT: R 213 SER cc_start: 0.6472 (m) cc_final: 0.6248 (t) REVERT: R 254 GLN cc_start: 0.6971 (mt0) cc_final: 0.6597 (mt0) REVERT: R 294 LEU cc_start: 0.6914 (mt) cc_final: 0.6399 (mp) REVERT: R 297 ASP cc_start: 0.4365 (p0) cc_final: 0.2738 (p0) REVERT: R 304 GLN cc_start: 0.6075 (mt0) cc_final: 0.5552 (mm110) REVERT: R 306 GLU cc_start: 0.7014 (pp20) cc_final: 0.6674 (pp20) REVERT: R 352 THR cc_start: 0.7786 (p) cc_final: 0.7328 (m) REVERT: R 385 TRP cc_start: 0.6768 (m100) cc_final: 0.6223 (m100) REVERT: R 386 ASN cc_start: 0.4916 (m-40) cc_final: 0.4694 (m-40) REVERT: R 413 GLU cc_start: 0.6247 (pp20) cc_final: 0.5328 (pp20) REVERT: R 439 LEU cc_start: 0.6423 (OUTLIER) cc_final: 0.6199 (mp) REVERT: R 445 ARG cc_start: 0.5860 (ptt180) cc_final: 0.4921 (ptt90) REVERT: R 494 ARG cc_start: 0.8303 (mmm-85) cc_final: 0.7990 (mmm-85) outliers start: 20 outliers final: 6 residues processed: 2625 average time/residue: 0.7221 time to fit residues: 3125.6971 Evaluate side-chains 2262 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 2251 time to evaluate : 5.985 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 210 MET Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain I residue 267 LEU Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain S residue 372 ASN Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 33 LEU Chi-restraints excluded: chain Z residue 267 LEU Chi-restraints excluded: chain Z residue 308 MET Chi-restraints excluded: chain R residue 223 CYS Chi-restraints excluded: chain R residue 439 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 883 random chunks: chunk 745 optimal weight: 0.0870 chunk 669 optimal weight: 0.9980 chunk 371 optimal weight: 3.9990 chunk 228 optimal weight: 0.9990 chunk 451 optimal weight: 0.9990 chunk 357 optimal weight: 0.9980 chunk 692 optimal weight: 0.9980 chunk 267 optimal weight: 8.9990 chunk 420 optimal weight: 3.9990 chunk 515 optimal weight: 3.9990 chunk 801 optimal weight: 9.9990 overall best weight: 0.8160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 103 HIS ** D 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 439 GLN A 458 GLN A 819 GLN A1165 HIS A1182 ASN A1359 ASN ** A1503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1591 HIS A1661 HIS ** N 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 226 ASN I 684 GLN ** O 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 459 GLN O 472 HIS O 695 ASN O 717 GLN O 739 GLN O 753 ASN ** S 359 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 16 GLN ** K 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 282 ASN K 362 GLN K 494 ASN J 14 GLN P 591 GLN P 595 GLN ** P 665 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 667 GLN ** P 680 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 716 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 17 GLN Q 38 GLN Q 489 HIS ** Y 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 232 ASN Y 367 GLN ** Y 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 274 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 202 HIS V 275 ASN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN ** R 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 423 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7419 moved from start: 0.1592 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 72949 Z= 0.219 Angle : 0.630 12.289 98731 Z= 0.315 Chirality : 0.041 0.183 10986 Planarity : 0.004 0.063 12592 Dihedral : 4.380 59.364 9742 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 14.02 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.42 % Favored : 96.56 % Rotamer: Outliers : 3.16 % Allowed : 19.38 % Favored : 77.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.93 (0.09), residues: 8819 helix: 1.54 (0.07), residues: 5631 sheet: -0.20 (0.22), residues: 568 loop : -1.23 (0.12), residues: 2620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP Z 239 HIS 0.025 0.001 HIS I 740 PHE 0.027 0.002 PHE A1733 TYR 0.026 0.001 TYR A1891 ARG 0.009 0.001 ARG A1726 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2584 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 2340 time to evaluate : 6.013 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: L 111 LEU cc_start: 0.7920 (pt) cc_final: 0.7616 (pp) REVERT: L 152 HIS cc_start: 0.8161 (m-70) cc_final: 0.7941 (m-70) REVERT: D 29 GLU cc_start: 0.7257 (pm20) cc_final: 0.6565 (pm20) REVERT: D 33 GLN cc_start: 0.7798 (mt0) cc_final: 0.7151 (mp10) REVERT: D 40 TRP cc_start: 0.8514 (t60) cc_final: 0.7927 (t60) REVERT: D 42 GLN cc_start: 0.8355 (mm-40) cc_final: 0.8059 (mt0) REVERT: A 161 MET cc_start: 0.8415 (mmt) cc_final: 0.8102 (mpp) REVERT: A 172 SER cc_start: 0.8579 (t) cc_final: 0.8298 (p) REVERT: A 188 LEU cc_start: 0.8253 (OUTLIER) cc_final: 0.7875 (mp) REVERT: A 190 GLU cc_start: 0.7390 (mm-30) cc_final: 0.7011 (mm-30) REVERT: A 218 ASP cc_start: 0.7532 (m-30) cc_final: 0.7219 (m-30) REVERT: A 406 GLU cc_start: 0.7053 (mm-30) cc_final: 0.6714 (mm-30) REVERT: A 446 VAL cc_start: 0.8424 (t) cc_final: 0.8197 (m) REVERT: A 510 PHE cc_start: 0.8103 (t80) cc_final: 0.7891 (t80) REVERT: A 750 ASP cc_start: 0.7403 (t70) cc_final: 0.7184 (t0) REVERT: A 757 THR cc_start: 0.8026 (p) cc_final: 0.7729 (m) REVERT: A 771 GLU cc_start: 0.5968 (mm-30) cc_final: 0.5684 (tm-30) REVERT: A 869 ARG cc_start: 0.7505 (ttm-80) cc_final: 0.6959 (ttm170) REVERT: A 1018 ASP cc_start: 0.7071 (p0) cc_final: 0.6674 (p0) REVERT: A 1020 ASN cc_start: 0.8764 (t0) cc_final: 0.8552 (t0) REVERT: A 1030 GLU cc_start: 0.7654 (pm20) cc_final: 0.7418 (pm20) REVERT: A 1131 MET cc_start: 0.8369 (OUTLIER) cc_final: 0.7872 (ptm) REVERT: A 1285 MET cc_start: 0.8217 (mmt) cc_final: 0.7945 (mmt) REVERT: A 1286 GLU cc_start: 0.7601 (mp0) cc_final: 0.7171 (mp0) REVERT: A 1316 MET cc_start: 0.8048 (mtt) cc_final: 0.7826 (mtp) REVERT: A 1356 ASP cc_start: 0.6495 (t70) cc_final: 0.6128 (t70) REVERT: A 1397 ASP cc_start: 0.8051 (m-30) cc_final: 0.7734 (m-30) REVERT: A 1522 SER cc_start: 0.8543 (m) cc_final: 0.8316 (t) REVERT: A 1525 MET cc_start: 0.8458 (mtm) cc_final: 0.8250 (mtp) REVERT: A 1527 MET cc_start: 0.8201 (mmm) cc_final: 0.7433 (mmm) REVERT: A 1711 ASP cc_start: 0.7343 (p0) cc_final: 0.6841 (p0) REVERT: A 1713 MET cc_start: 0.7985 (pmm) cc_final: 0.7301 (pmm) REVERT: A 1756 LYS cc_start: 0.8230 (tppt) cc_final: 0.8018 (tptp) REVERT: A 1775 LEU cc_start: 0.7525 (tp) cc_final: 0.7258 (tt) REVERT: A 1840 MET cc_start: 0.7286 (mtp) cc_final: 0.7053 (mtm) REVERT: A 1884 MET cc_start: 0.7173 (tpp) cc_final: 0.6866 (tpp) REVERT: N 118 LEU cc_start: 0.8297 (OUTLIER) cc_final: 0.8039 (tp) REVERT: N 174 GLN cc_start: 0.8185 (mm110) cc_final: 0.7974 (mm-40) REVERT: N 235 GLN cc_start: 0.7532 (pm20) cc_final: 0.7268 (pm20) REVERT: N 242 GLN cc_start: 0.7523 (mm-40) cc_final: 0.6889 (mm-40) REVERT: N 288 GLU cc_start: 0.7099 (tt0) cc_final: 0.6810 (tt0) REVERT: N 294 GLU cc_start: 0.8057 (mm-30) cc_final: 0.7485 (tp30) REVERT: N 359 GLU cc_start: 0.7294 (mm-30) cc_final: 0.7030 (mm-30) REVERT: N 370 GLN cc_start: 0.6493 (mm-40) cc_final: 0.6245 (mm-40) REVERT: N 379 LYS cc_start: 0.8471 (mmmm) cc_final: 0.7964 (mmmm) REVERT: N 397 ILE cc_start: 0.8505 (mt) cc_final: 0.8195 (mt) REVERT: N 401 ILE cc_start: 0.8136 (mt) cc_final: 0.7933 (mp) REVERT: N 436 ARG cc_start: 0.7586 (OUTLIER) cc_final: 0.7361 (mtp-110) REVERT: N 443 THR cc_start: 0.7404 (OUTLIER) cc_final: 0.7181 (p) REVERT: N 479 ASP cc_start: 0.6985 (m-30) cc_final: 0.6777 (m-30) REVERT: N 497 ARG cc_start: 0.7978 (mtt90) cc_final: 0.7075 (mtt180) REVERT: N 511 SER cc_start: 0.7275 (t) cc_final: 0.7058 (t) REVERT: N 512 LYS cc_start: 0.8402 (tttt) cc_final: 0.8130 (tttt) REVERT: N 560 MET cc_start: 0.7275 (mmt) cc_final: 0.6961 (mmt) REVERT: N 564 MET cc_start: 0.7280 (mpp) cc_final: 0.6872 (mpp) REVERT: I 78 LYS cc_start: 0.7937 (mttp) cc_final: 0.7683 (mtpp) REVERT: I 95 VAL cc_start: 0.8767 (m) cc_final: 0.8462 (p) REVERT: I 177 VAL cc_start: 0.8241 (OUTLIER) cc_final: 0.8005 (p) REVERT: I 235 GLN cc_start: 0.7017 (tt0) cc_final: 0.6462 (tt0) REVERT: I 281 MET cc_start: 0.6259 (tpt) cc_final: 0.5719 (tpt) REVERT: I 285 SER cc_start: 0.7044 (t) cc_final: 0.6427 (p) REVERT: I 289 LYS cc_start: 0.8111 (mmpt) cc_final: 0.7863 (mmpt) REVERT: I 302 ASP cc_start: 0.8047 (t0) cc_final: 0.7841 (t0) REVERT: I 332 LYS cc_start: 0.7938 (pptt) cc_final: 0.7606 (pptt) REVERT: I 414 PHE cc_start: 0.8052 (m-80) cc_final: 0.7779 (m-80) REVERT: I 419 ARG cc_start: 0.8092 (mtp-110) cc_final: 0.7784 (ttp-170) REVERT: I 423 VAL cc_start: 0.8915 (p) cc_final: 0.8617 (t) REVERT: I 441 THR cc_start: 0.7935 (m) cc_final: 0.7684 (p) REVERT: I 452 LEU cc_start: 0.8175 (mt) cc_final: 0.7973 (mt) REVERT: I 495 ASN cc_start: 0.7591 (t0) cc_final: 0.7275 (t0) REVERT: I 520 LYS cc_start: 0.8225 (mptt) cc_final: 0.7984 (mmtp) REVERT: I 527 ARG cc_start: 0.7606 (mtm-85) cc_final: 0.7197 (mtp180) REVERT: I 572 PHE cc_start: 0.7655 (t80) cc_final: 0.7275 (t80) REVERT: I 585 TYR cc_start: 0.7625 (m-80) cc_final: 0.7396 (m-80) REVERT: I 598 MET cc_start: 0.7027 (tmm) cc_final: 0.6507 (tmm) REVERT: I 600 ILE cc_start: 0.7746 (pt) cc_final: 0.7401 (mp) REVERT: I 642 GLN cc_start: 0.7842 (tt0) cc_final: 0.7488 (tt0) REVERT: I 668 GLN cc_start: 0.7505 (pt0) cc_final: 0.7242 (pm20) REVERT: I 717 MET cc_start: 0.4217 (OUTLIER) cc_final: 0.4013 (tpp) REVERT: I 729 LYS cc_start: 0.8021 (mptt) cc_final: 0.7508 (mptt) REVERT: I 739 ARG cc_start: 0.6897 (mtm110) cc_final: 0.6603 (mtt90) REVERT: O 62 GLN cc_start: 0.7219 (mp10) cc_final: 0.6974 (mp10) REVERT: O 94 GLN cc_start: 0.8149 (tp40) cc_final: 0.7698 (tm-30) REVERT: O 135 PHE cc_start: 0.8599 (t80) cc_final: 0.8351 (t80) REVERT: O 143 TYR cc_start: 0.8442 (t80) cc_final: 0.8097 (t80) REVERT: O 238 LYS cc_start: 0.7921 (mmtp) cc_final: 0.7641 (mtpp) REVERT: O 240 LEU cc_start: 0.8443 (mt) cc_final: 0.8164 (mp) REVERT: O 246 PHE cc_start: 0.8149 (m-80) cc_final: 0.7931 (m-10) REVERT: O 293 GLU cc_start: 0.7260 (tt0) cc_final: 0.6829 (tt0) REVERT: O 325 GLN cc_start: 0.7831 (mm-40) cc_final: 0.7622 (mm-40) REVERT: O 334 SER cc_start: 0.8202 (m) cc_final: 0.7846 (t) REVERT: O 367 LYS cc_start: 0.8664 (tptt) cc_final: 0.8346 (mmmm) REVERT: O 406 ASP cc_start: 0.7571 (m-30) cc_final: 0.7337 (m-30) REVERT: O 466 PHE cc_start: 0.8042 (m-80) cc_final: 0.7635 (m-80) REVERT: O 579 MET cc_start: 0.7939 (tpp) cc_final: 0.7644 (tpt) REVERT: O 583 VAL cc_start: 0.8853 (t) cc_final: 0.8642 (t) REVERT: O 732 ARG cc_start: 0.6663 (ptm-80) cc_final: 0.6422 (ptm-80) REVERT: O 736 LEU cc_start: 0.7946 (mt) cc_final: 0.7691 (mt) REVERT: S 120 ASN cc_start: 0.6572 (t0) cc_final: 0.6316 (t0) REVERT: S 367 LYS cc_start: 0.8300 (mmtt) cc_final: 0.7893 (mmtt) REVERT: S 414 HIS cc_start: 0.6753 (OUTLIER) cc_final: 0.6054 (p90) REVERT: S 438 LYS cc_start: 0.7796 (mmmt) cc_final: 0.7555 (mmmt) REVERT: S 442 LYS cc_start: 0.7872 (pptt) cc_final: 0.7483 (pptt) REVERT: K 81 TYR cc_start: 0.8368 (t80) cc_final: 0.7927 (t80) REVERT: K 91 ASP cc_start: 0.7360 (m-30) cc_final: 0.7104 (m-30) REVERT: K 129 LYS cc_start: 0.8104 (mmtp) cc_final: 0.7889 (mmtp) REVERT: K 164 PHE cc_start: 0.8393 (t80) cc_final: 0.8049 (t80) REVERT: K 210 LYS cc_start: 0.7889 (mtmt) cc_final: 0.7684 (mtmt) REVERT: K 217 GLU cc_start: 0.7238 (mt-10) cc_final: 0.6204 (mt-10) REVERT: K 239 GLU cc_start: 0.7461 (OUTLIER) cc_final: 0.6738 (tt0) REVERT: K 331 LYS cc_start: 0.8290 (pttt) cc_final: 0.8028 (ptmm) REVERT: K 364 MET cc_start: 0.8452 (mtp) cc_final: 0.8184 (mtp) REVERT: K 377 GLU cc_start: 0.7132 (mm-30) cc_final: 0.6928 (mm-30) REVERT: K 500 ASP cc_start: 0.8277 (t70) cc_final: 0.7758 (m-30) REVERT: H 79 MET cc_start: 0.7878 (mmm) cc_final: 0.7507 (mmt) REVERT: H 102 LEU cc_start: 0.8589 (mm) cc_final: 0.8313 (mt) REVERT: J 6 GLU cc_start: 0.7832 (pm20) cc_final: 0.7601 (pm20) REVERT: J 13 TRP cc_start: 0.7612 (m100) cc_final: 0.7283 (m100) REVERT: J 29 GLU cc_start: 0.7105 (pt0) cc_final: 0.6817 (mt-10) REVERT: J 493 SER cc_start: 0.8446 (p) cc_final: 0.7987 (t) REVERT: J 502 LEU cc_start: 0.8526 (mt) cc_final: 0.8016 (mt) REVERT: J 519 GLU cc_start: 0.7698 (pp20) cc_final: 0.7128 (tm-30) REVERT: J 520 ARG cc_start: 0.8267 (ttp80) cc_final: 0.7721 (ptt90) REVERT: J 558 ASP cc_start: 0.7331 (p0) cc_final: 0.7130 (p0) REVERT: J 615 GLU cc_start: 0.6960 (tm-30) cc_final: 0.6557 (tm-30) REVERT: J 686 GLU cc_start: 0.6260 (tm-30) cc_final: 0.5777 (tm-30) REVERT: J 720 LYS cc_start: 0.8471 (ttmm) cc_final: 0.8244 (ttmm) REVERT: J 728 GLU cc_start: 0.6769 (OUTLIER) cc_final: 0.6489 (pt0) REVERT: J 732 ILE cc_start: 0.7721 (mm) cc_final: 0.7422 (mm) REVERT: J 762 TRP cc_start: 0.7965 (m-10) cc_final: 0.7684 (m-10) REVERT: P 14 GLN cc_start: 0.7142 (mt0) cc_final: 0.6891 (mt0) REVERT: P 19 TYR cc_start: 0.7843 (m-80) cc_final: 0.7615 (m-80) REVERT: P 38 GLU cc_start: 0.8223 (mt-10) cc_final: 0.8011 (mt-10) REVERT: P 133 LYS cc_start: 0.8126 (ptpt) cc_final: 0.7774 (ptpp) REVERT: P 460 GLU cc_start: 0.6775 (tp30) cc_final: 0.6152 (tp30) REVERT: P 465 LEU cc_start: 0.7743 (tp) cc_final: 0.7532 (tp) REVERT: P 468 GLU cc_start: 0.7106 (OUTLIER) cc_final: 0.6671 (mp0) REVERT: P 493 SER cc_start: 0.7581 (p) cc_final: 0.7343 (t) REVERT: P 529 GLU cc_start: 0.7126 (tt0) cc_final: 0.6817 (tt0) REVERT: P 552 LEU cc_start: 0.8033 (OUTLIER) cc_final: 0.7704 (tp) REVERT: P 652 SER cc_start: 0.8571 (m) cc_final: 0.8334 (p) REVERT: P 656 MET cc_start: 0.8063 (tmm) cc_final: 0.7676 (tmm) REVERT: P 709 ARG cc_start: 0.8219 (ttt90) cc_final: 0.7748 (ttp80) REVERT: P 713 LEU cc_start: 0.8078 (mt) cc_final: 0.7687 (mt) REVERT: P 718 LYS cc_start: 0.7363 (mmmm) cc_final: 0.7106 (mmmm) REVERT: P 765 ASP cc_start: 0.7688 (t0) cc_final: 0.7383 (t0) REVERT: Q 12 GLN cc_start: 0.7158 (tm130) cc_final: 0.6560 (tm130) REVERT: Q 20 GLN cc_start: 0.7377 (mm-40) cc_final: 0.7090 (mm110) REVERT: Q 88 GLN cc_start: 0.7986 (mt0) cc_final: 0.7685 (mt0) REVERT: Q 129 LYS cc_start: 0.8600 (mmtp) cc_final: 0.8302 (mmtp) REVERT: Q 133 CYS cc_start: 0.8012 (t) cc_final: 0.7746 (t) REVERT: Q 145 ASN cc_start: 0.7160 (t0) cc_final: 0.6916 (t0) REVERT: Q 146 ARG cc_start: 0.7690 (ptp90) cc_final: 0.7339 (mtm-85) REVERT: Q 152 SER cc_start: 0.8052 (m) cc_final: 0.7791 (t) REVERT: Q 155 GLU cc_start: 0.6905 (tp30) cc_final: 0.6479 (tp30) REVERT: Q 208 LYS cc_start: 0.8243 (mmmt) cc_final: 0.7833 (tppt) REVERT: Q 377 GLU cc_start: 0.8154 (mm-30) cc_final: 0.7899 (tp30) REVERT: Q 445 GLU cc_start: 0.7437 (pp20) cc_final: 0.7038 (tm-30) REVERT: Q 525 MET cc_start: 0.8246 (mmp) cc_final: 0.7723 (mmm) REVERT: Y 54 ARG cc_start: 0.7699 (ttt-90) cc_final: 0.7497 (ptm160) REVERT: Y 79 LEU cc_start: 0.8154 (OUTLIER) cc_final: 0.7892 (tt) REVERT: Y 141 LYS cc_start: 0.7644 (mmtp) cc_final: 0.7432 (mmmt) REVERT: Y 156 ILE cc_start: 0.8225 (pt) cc_final: 0.7926 (pt) REVERT: Y 282 PHE cc_start: 0.6605 (t80) cc_final: 0.6181 (t80) REVERT: Y 314 LEU cc_start: 0.8551 (OUTLIER) cc_final: 0.7740 (tt) REVERT: Y 400 ILE cc_start: 0.6856 (mm) cc_final: 0.6617 (mm) REVERT: Y 436 THR cc_start: 0.8280 (p) cc_final: 0.8054 (p) REVERT: Y 484 GLU cc_start: 0.7353 (tp30) cc_final: 0.7135 (tp30) REVERT: Y 519 LEU cc_start: 0.7993 (mt) cc_final: 0.7777 (mm) REVERT: Y 526 GLN cc_start: 0.7221 (tm-30) cc_final: 0.6867 (tm-30) REVERT: Y 543 GLN cc_start: 0.7029 (pp30) cc_final: 0.5933 (pp30) REVERT: U 80 ASP cc_start: 0.8358 (t0) cc_final: 0.8071 (t0) REVERT: U 96 VAL cc_start: 0.8156 (t) cc_final: 0.7948 (m) REVERT: U 180 ARG cc_start: 0.8546 (ttp-170) cc_final: 0.8266 (tmm160) REVERT: U 214 THR cc_start: 0.7577 (p) cc_final: 0.7160 (t) REVERT: U 237 ILE cc_start: 0.8767 (tp) cc_final: 0.8474 (tt) REVERT: U 252 GLN cc_start: 0.7066 (tp40) cc_final: 0.6722 (tp-100) REVERT: U 358 LEU cc_start: 0.8397 (mt) cc_final: 0.8151 (mt) REVERT: U 371 MET cc_start: 0.8288 (tpp) cc_final: 0.7857 (ttm) REVERT: U 434 ARG cc_start: 0.7813 (mtm-85) cc_final: 0.7293 (ttm110) REVERT: U 448 GLN cc_start: 0.7585 (mt0) cc_final: 0.7065 (tm-30) REVERT: U 466 GLU cc_start: 0.6931 (mt-10) cc_final: 0.6577 (mt-10) REVERT: U 477 HIS cc_start: 0.5934 (m90) cc_final: 0.5673 (m90) REVERT: U 496 ASP cc_start: 0.7469 (m-30) cc_final: 0.7010 (m-30) REVERT: V 147 LYS cc_start: 0.8698 (mttt) cc_final: 0.8488 (mtmm) REVERT: V 161 LYS cc_start: 0.8175 (mtpp) cc_final: 0.7769 (ttpt) REVERT: V 237 ILE cc_start: 0.8781 (tp) cc_final: 0.8546 (tp) REVERT: V 241 LEU cc_start: 0.8378 (mt) cc_final: 0.8146 (mt) REVERT: V 249 GLN cc_start: 0.8178 (tm-30) cc_final: 0.7972 (tm-30) REVERT: V 250 LYS cc_start: 0.8518 (mmtm) cc_final: 0.8016 (mmmm) REVERT: V 284 SER cc_start: 0.8161 (p) cc_final: 0.7943 (t) REVERT: V 288 GLU cc_start: 0.7781 (tm-30) cc_final: 0.7537 (tm-30) REVERT: V 293 ASP cc_start: 0.7462 (t0) cc_final: 0.7086 (t70) REVERT: V 302 THR cc_start: 0.8745 (m) cc_final: 0.8538 (p) REVERT: V 328 LYS cc_start: 0.8143 (mttt) cc_final: 0.7883 (mtmt) REVERT: V 397 ARG cc_start: 0.6820 (ptt90) cc_final: 0.6364 (ptt90) REVERT: V 447 ASN cc_start: 0.8065 (t0) cc_final: 0.7790 (t0) REVERT: V 451 GLU cc_start: 0.8103 (mp0) cc_final: 0.7721 (mp0) REVERT: Z 99 LYS cc_start: 0.7480 (mmtp) cc_final: 0.7210 (tppt) REVERT: Z 177 ASN cc_start: 0.7747 (OUTLIER) cc_final: 0.7535 (m-40) REVERT: Z 224 MET cc_start: 0.6305 (ppp) cc_final: 0.5255 (ppp) REVERT: Z 225 ASN cc_start: 0.6716 (m-40) cc_final: 0.6278 (m-40) REVERT: Z 239 TRP cc_start: 0.6578 (t-100) cc_final: 0.6320 (t-100) REVERT: Z 273 LEU cc_start: 0.7690 (mp) cc_final: 0.7421 (mt) REVERT: Z 306 LYS cc_start: 0.8603 (tttt) cc_final: 0.8333 (ttmm) REVERT: Z 317 ARG cc_start: 0.6579 (tmm160) cc_final: 0.6137 (tmm160) REVERT: Z 318 GLU cc_start: 0.5983 (pp20) cc_final: 0.4009 (pt0) REVERT: Z 366 ILE cc_start: 0.8185 (tp) cc_final: 0.7899 (tp) REVERT: Z 374 GLN cc_start: 0.7288 (tp40) cc_final: 0.6812 (tp40) REVERT: Z 393 ILE cc_start: 0.8038 (tp) cc_final: 0.7652 (tp) REVERT: Z 431 ASN cc_start: 0.7187 (t0) cc_final: 0.6566 (t0) REVERT: Z 442 GLN cc_start: 0.7820 (mt0) cc_final: 0.7317 (mp10) REVERT: Z 453 GLU cc_start: 0.6375 (mp0) cc_final: 0.6102 (mp0) REVERT: R 191 ASN cc_start: 0.5947 (m110) cc_final: 0.5594 (m110) REVERT: R 194 ASP cc_start: 0.5872 (t0) cc_final: 0.5606 (t0) REVERT: R 210 TYR cc_start: 0.6296 (m-80) cc_final: 0.6094 (m-80) REVERT: R 256 TRP cc_start: 0.5498 (m100) cc_final: 0.5014 (m100) REVERT: R 283 GLN cc_start: 0.6003 (mt0) cc_final: 0.5801 (tt0) REVERT: R 294 LEU cc_start: 0.6908 (mt) cc_final: 0.6166 (mp) REVERT: R 297 ASP cc_start: 0.3968 (p0) cc_final: 0.2781 (p0) REVERT: R 304 GLN cc_start: 0.6113 (mt0) cc_final: 0.5577 (mm110) REVERT: R 306 GLU cc_start: 0.6955 (pp20) cc_final: 0.6719 (pp20) REVERT: R 321 TRP cc_start: 0.4561 (m100) cc_final: 0.3810 (m100) REVERT: R 352 THR cc_start: 0.7817 (p) cc_final: 0.7194 (m) REVERT: R 380 ARG cc_start: 0.5742 (mpt-90) cc_final: 0.5484 (mpt-90) REVERT: R 385 TRP cc_start: 0.6761 (m100) cc_final: 0.5976 (m100) REVERT: R 413 GLU cc_start: 0.6147 (pp20) cc_final: 0.5001 (pp20) REVERT: R 445 ARG cc_start: 0.5804 (ptt180) cc_final: 0.4749 (ptt90) REVERT: R 449 LEU cc_start: 0.7307 (OUTLIER) cc_final: 0.7087 (tp) REVERT: R 470 TRP cc_start: 0.7295 (m100) cc_final: 0.6012 (m100) REVERT: R 473 PHE cc_start: 0.6561 (m-80) cc_final: 0.6353 (m-10) REVERT: R 494 ARG cc_start: 0.8307 (mmm-85) cc_final: 0.8031 (mmm-85) REVERT: C 28 MET cc_start: 0.5684 (mmm) cc_final: 0.5427 (mmm) REVERT: C 75 MET cc_start: 0.6354 (tmm) cc_final: 0.5699 (pmm) outliers start: 244 outliers final: 115 residues processed: 2450 average time/residue: 0.7600 time to fit residues: 3115.8087 Evaluate side-chains 2365 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 2234 time to evaluate : 6.256 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 82 ASP Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain D residue 15 THR Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 163 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 167 LYS Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 597 LEU Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 633 ILE Chi-restraints excluded: chain A residue 951 ILE Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1034 VAL Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1199 LYS Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1361 ASP Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1854 ASN Chi-restraints excluded: chain A residue 1921 LEU Chi-restraints excluded: chain N residue 28 SER Chi-restraints excluded: chain N residue 112 LEU Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain N residue 149 LEU Chi-restraints excluded: chain N residue 206 ARG Chi-restraints excluded: chain N residue 233 CYS Chi-restraints excluded: chain N residue 250 LEU Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain N residue 297 VAL Chi-restraints excluded: chain N residue 365 LEU Chi-restraints excluded: chain N residue 387 LEU Chi-restraints excluded: chain N residue 436 ARG Chi-restraints excluded: chain N residue 443 THR Chi-restraints excluded: chain N residue 515 PHE Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 685 VAL Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 70 CYS Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 177 VAL Chi-restraints excluded: chain I residue 303 GLU Chi-restraints excluded: chain I residue 323 ASN Chi-restraints excluded: chain I residue 443 LYS Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 686 THR Chi-restraints excluded: chain I residue 717 MET Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 159 GLN Chi-restraints excluded: chain O residue 249 ASP Chi-restraints excluded: chain O residue 356 ASP Chi-restraints excluded: chain O residue 363 HIS Chi-restraints excluded: chain O residue 459 GLN Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 201 LEU Chi-restraints excluded: chain K residue 239 GLU Chi-restraints excluded: chain K residue 329 LEU Chi-restraints excluded: chain K residue 362 GLN Chi-restraints excluded: chain K residue 459 LYS Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain H residue 82 LEU Chi-restraints excluded: chain H residue 106 THR Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 89 GLU Chi-restraints excluded: chain J residue 115 CYS Chi-restraints excluded: chain J residue 167 THR Chi-restraints excluded: chain J residue 728 GLU Chi-restraints excluded: chain J residue 736 GLU Chi-restraints excluded: chain P residue 70 GLN Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 468 GLU Chi-restraints excluded: chain P residue 483 GLU Chi-restraints excluded: chain P residue 552 LEU Chi-restraints excluded: chain P residue 636 ASN Chi-restraints excluded: chain P residue 748 LYS Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 90 LEU Chi-restraints excluded: chain Q residue 128 ILE Chi-restraints excluded: chain Y residue 78 GLN Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 290 SER Chi-restraints excluded: chain Y residue 294 PHE Chi-restraints excluded: chain Y residue 314 LEU Chi-restraints excluded: chain Y residue 389 VAL Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 506 GLN Chi-restraints excluded: chain U residue 29 LEU Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 210 CYS Chi-restraints excluded: chain U residue 211 ASN Chi-restraints excluded: chain U residue 216 LYS Chi-restraints excluded: chain U residue 255 ILE Chi-restraints excluded: chain U residue 280 ASP Chi-restraints excluded: chain U residue 428 LEU Chi-restraints excluded: chain V residue 213 ILE Chi-restraints excluded: chain V residue 215 ASP Chi-restraints excluded: chain V residue 248 LEU Chi-restraints excluded: chain V residue 450 VAL Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 177 ASN Chi-restraints excluded: chain Z residue 330 ARG Chi-restraints excluded: chain Z residue 394 ILE Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 161 LEU Chi-restraints excluded: chain R residue 174 ILE Chi-restraints excluded: chain R residue 223 CYS Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 243 LEU Chi-restraints excluded: chain R residue 292 MET Chi-restraints excluded: chain R residue 386 ASN Chi-restraints excluded: chain R residue 432 SER Chi-restraints excluded: chain R residue 449 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 883 random chunks: chunk 445 optimal weight: 5.9990 chunk 248 optimal weight: 20.0000 chunk 667 optimal weight: 2.9990 chunk 546 optimal weight: 2.9990 chunk 221 optimal weight: 1.9990 chunk 803 optimal weight: 0.9980 chunk 867 optimal weight: 0.0670 chunk 715 optimal weight: 0.3980 chunk 796 optimal weight: 2.9990 chunk 273 optimal weight: 3.9990 chunk 644 optimal weight: 4.9990 overall best weight: 1.2922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 28 GLN ** D 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1165 HIS A1182 ASN A1881 GLN ** N 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 550 GLN ** I 609 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 459 GLN O 695 ASN O 739 GLN O 753 ASN ** S 359 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 16 GLN K 20 GLN K 195 ASN K 282 ASN K 453 HIS ** P 665 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 716 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 731 GLN Q 17 GLN Q 173 HIS Q 198 GLN ** Y 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 337 GLN ** Y 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 407 GLN U 518 GLN V 202 HIS ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 225 ASN ** R 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 422 GLN ** R 423 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7458 moved from start: 0.2131 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 72949 Z= 0.253 Angle : 0.622 13.290 98731 Z= 0.313 Chirality : 0.042 0.201 10986 Planarity : 0.004 0.083 12592 Dihedral : 4.270 43.728 9724 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 14.00 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.56 % Favored : 96.41 % Rotamer: Outliers : 3.70 % Allowed : 20.55 % Favored : 75.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.83 (0.09), residues: 8819 helix: 1.46 (0.07), residues: 5636 sheet: -0.25 (0.22), residues: 594 loop : -1.25 (0.12), residues: 2589 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP U 228 HIS 0.012 0.001 HIS I 740 PHE 0.026 0.002 PHE A1888 TYR 0.022 0.001 TYR Q 340 ARG 0.006 0.000 ARG K 509 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2624 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 286 poor density : 2338 time to evaluate : 6.104 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: L 69 ARG cc_start: 0.7861 (ttp-110) cc_final: 0.7612 (ttp-110) REVERT: L 152 HIS cc_start: 0.8197 (m-70) cc_final: 0.7935 (m-70) REVERT: D 34 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7761 (mt-10) REVERT: D 42 GLN cc_start: 0.8413 (mm-40) cc_final: 0.8175 (mt0) REVERT: A 107 LYS cc_start: 0.8560 (ttpt) cc_final: 0.8353 (ttpt) REVERT: A 161 MET cc_start: 0.8435 (mmt) cc_final: 0.8136 (mpp) REVERT: A 172 SER cc_start: 0.8584 (t) cc_final: 0.8322 (p) REVERT: A 188 LEU cc_start: 0.8311 (OUTLIER) cc_final: 0.7890 (mp) REVERT: A 406 GLU cc_start: 0.7059 (mm-30) cc_final: 0.6713 (mm-30) REVERT: A 504 VAL cc_start: 0.8592 (OUTLIER) cc_final: 0.8305 (m) REVERT: A 779 MET cc_start: 0.7736 (tpp) cc_final: 0.7415 (tpp) REVERT: A 869 ARG cc_start: 0.7552 (ttm-80) cc_final: 0.7184 (ttm170) REVERT: A 960 TYR cc_start: 0.8621 (t80) cc_final: 0.8213 (t80) REVERT: A 1018 ASP cc_start: 0.7132 (p0) cc_final: 0.6723 (p0) REVERT: A 1049 VAL cc_start: 0.8031 (t) cc_final: 0.7772 (m) REVERT: A 1065 GLU cc_start: 0.7407 (tp30) cc_final: 0.7187 (tp30) REVERT: A 1285 MET cc_start: 0.8230 (mmt) cc_final: 0.7393 (mmt) REVERT: A 1286 GLU cc_start: 0.7648 (mp0) cc_final: 0.7095 (mp0) REVERT: A 1287 TYR cc_start: 0.6085 (t80) cc_final: 0.5787 (t80) REVERT: A 1312 ASN cc_start: 0.8004 (OUTLIER) cc_final: 0.7765 (p0) REVERT: A 1316 MET cc_start: 0.8118 (mtt) cc_final: 0.7917 (mtp) REVERT: A 1356 ASP cc_start: 0.6541 (t70) cc_final: 0.6160 (t70) REVERT: A 1433 ILE cc_start: 0.8408 (pt) cc_final: 0.8167 (pt) REVERT: A 1493 LYS cc_start: 0.8370 (mmmm) cc_final: 0.7974 (mttm) REVERT: A 1522 SER cc_start: 0.8541 (OUTLIER) cc_final: 0.8337 (t) REVERT: A 1527 MET cc_start: 0.8196 (mmm) cc_final: 0.7412 (mmm) REVERT: A 1644 TYR cc_start: 0.8251 (p90) cc_final: 0.8005 (p90) REVERT: A 1711 ASP cc_start: 0.7338 (p0) cc_final: 0.6849 (p0) REVERT: A 1713 MET cc_start: 0.7871 (pmm) cc_final: 0.7275 (pmm) REVERT: A 1756 LYS cc_start: 0.8227 (tppt) cc_final: 0.8007 (tptp) REVERT: A 1775 LEU cc_start: 0.7519 (tp) cc_final: 0.7229 (tt) REVERT: A 1878 GLU cc_start: 0.7587 (tt0) cc_final: 0.7069 (tt0) REVERT: A 1881 GLN cc_start: 0.7434 (mm110) cc_final: 0.7057 (mm110) REVERT: A 1884 MET cc_start: 0.7269 (tpp) cc_final: 0.7026 (tpp) REVERT: A 1918 PHE cc_start: 0.7016 (t80) cc_final: 0.6743 (t80) REVERT: N 118 LEU cc_start: 0.8368 (OUTLIER) cc_final: 0.8118 (tp) REVERT: N 171 GLU cc_start: 0.7188 (pp20) cc_final: 0.6605 (pp20) REVERT: N 174 GLN cc_start: 0.8168 (mm110) cc_final: 0.7909 (mm-40) REVERT: N 176 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.8336 (tp) REVERT: N 235 GLN cc_start: 0.7588 (pm20) cc_final: 0.7318 (pm20) REVERT: N 242 GLN cc_start: 0.7558 (mm-40) cc_final: 0.6913 (mm-40) REVERT: N 245 GLN cc_start: 0.7495 (mm-40) cc_final: 0.7098 (mm-40) REVERT: N 294 GLU cc_start: 0.8070 (mm-30) cc_final: 0.7658 (mm-30) REVERT: N 323 ARG cc_start: 0.7553 (mtm110) cc_final: 0.7097 (ttt90) REVERT: N 355 ARG cc_start: 0.7828 (tpp80) cc_final: 0.7542 (tpp80) REVERT: N 359 GLU cc_start: 0.7348 (mm-30) cc_final: 0.7051 (mm-30) REVERT: N 370 GLN cc_start: 0.6590 (mm-40) cc_final: 0.6220 (mm-40) REVERT: N 379 LYS cc_start: 0.8433 (mmmm) cc_final: 0.8100 (mmmm) REVERT: N 397 ILE cc_start: 0.8530 (mt) cc_final: 0.8198 (mt) REVERT: N 400 TYR cc_start: 0.8124 (t80) cc_final: 0.7787 (t80) REVERT: N 425 ARG cc_start: 0.8134 (mtp85) cc_final: 0.7661 (mtp85) REVERT: N 479 ASP cc_start: 0.7173 (m-30) cc_final: 0.6942 (m-30) REVERT: N 497 ARG cc_start: 0.8023 (mtt90) cc_final: 0.7132 (mtt180) REVERT: N 511 SER cc_start: 0.7222 (t) cc_final: 0.6933 (t) REVERT: N 512 LYS cc_start: 0.8385 (tttt) cc_final: 0.8058 (tttt) REVERT: N 529 HIS cc_start: 0.6949 (OUTLIER) cc_final: 0.6733 (t-90) REVERT: N 541 ASN cc_start: 0.7522 (p0) cc_final: 0.7084 (p0) REVERT: N 543 GLU cc_start: 0.7402 (pp20) cc_final: 0.6859 (pp20) REVERT: N 560 MET cc_start: 0.7219 (mmt) cc_final: 0.6893 (mmt) REVERT: N 564 MET cc_start: 0.7368 (mpp) cc_final: 0.6968 (mpp) REVERT: I 78 LYS cc_start: 0.7946 (mttp) cc_final: 0.7671 (mtpp) REVERT: I 95 VAL cc_start: 0.8758 (m) cc_final: 0.8437 (p) REVERT: I 176 LEU cc_start: 0.7558 (tp) cc_final: 0.7224 (tp) REVERT: I 237 GLU cc_start: 0.7913 (pp20) cc_final: 0.7059 (tm-30) REVERT: I 281 MET cc_start: 0.6314 (tpt) cc_final: 0.5763 (tpt) REVERT: I 285 SER cc_start: 0.7161 (t) cc_final: 0.6566 (p) REVERT: I 289 LYS cc_start: 0.8106 (mmpt) cc_final: 0.7896 (mmpt) REVERT: I 303 GLU cc_start: 0.7459 (OUTLIER) cc_final: 0.7164 (tt0) REVERT: I 332 LYS cc_start: 0.8030 (pptt) cc_final: 0.7693 (pptt) REVERT: I 381 LEU cc_start: 0.7367 (OUTLIER) cc_final: 0.6467 (mt) REVERT: I 419 ARG cc_start: 0.8082 (mtp-110) cc_final: 0.7770 (ttp-170) REVERT: I 423 VAL cc_start: 0.8896 (p) cc_final: 0.8613 (t) REVERT: I 441 THR cc_start: 0.7950 (m) cc_final: 0.7728 (p) REVERT: I 452 LEU cc_start: 0.8247 (mt) cc_final: 0.8008 (mt) REVERT: I 520 LYS cc_start: 0.8278 (mptt) cc_final: 0.7950 (mptt) REVERT: I 527 ARG cc_start: 0.7650 (mtm-85) cc_final: 0.7202 (mtp180) REVERT: I 572 PHE cc_start: 0.7753 (t80) cc_final: 0.7436 (t80) REVERT: I 585 TYR cc_start: 0.7606 (m-80) cc_final: 0.7357 (m-80) REVERT: I 598 MET cc_start: 0.6950 (tmm) cc_final: 0.6675 (tmm) REVERT: I 642 GLN cc_start: 0.7935 (tt0) cc_final: 0.7624 (tt0) REVERT: I 668 GLN cc_start: 0.7576 (pt0) cc_final: 0.7335 (pm20) REVERT: I 729 LYS cc_start: 0.8024 (mptt) cc_final: 0.7536 (mptt) REVERT: O 62 GLN cc_start: 0.7254 (mt0) cc_final: 0.6960 (mp10) REVERT: O 94 GLN cc_start: 0.8191 (tp40) cc_final: 0.7738 (tm-30) REVERT: O 100 MET cc_start: 0.7717 (OUTLIER) cc_final: 0.7502 (mtp) REVERT: O 111 PHE cc_start: 0.8150 (t80) cc_final: 0.7881 (t80) REVERT: O 135 PHE cc_start: 0.8581 (t80) cc_final: 0.8311 (t80) REVERT: O 138 HIS cc_start: 0.8553 (OUTLIER) cc_final: 0.8288 (m170) REVERT: O 143 TYR cc_start: 0.8423 (t80) cc_final: 0.7947 (t80) REVERT: O 238 LYS cc_start: 0.7987 (mmtp) cc_final: 0.7724 (mtpp) REVERT: O 240 LEU cc_start: 0.8541 (mt) cc_final: 0.8277 (mp) REVERT: O 246 PHE cc_start: 0.8200 (m-80) cc_final: 0.7979 (m-10) REVERT: O 293 GLU cc_start: 0.7301 (tt0) cc_final: 0.6882 (tt0) REVERT: O 334 SER cc_start: 0.8252 (m) cc_final: 0.7874 (t) REVERT: O 367 LYS cc_start: 0.8688 (tptt) cc_final: 0.8373 (mmmm) REVERT: O 406 ASP cc_start: 0.7552 (m-30) cc_final: 0.7311 (m-30) REVERT: O 437 MET cc_start: 0.8350 (mmm) cc_final: 0.7418 (mmm) REVERT: O 466 PHE cc_start: 0.8073 (m-80) cc_final: 0.7645 (m-80) REVERT: O 565 GLN cc_start: 0.8061 (mm110) cc_final: 0.7828 (mm-40) REVERT: O 593 ARG cc_start: 0.7826 (mtp180) cc_final: 0.7620 (mtp180) REVERT: S 120 ASN cc_start: 0.6846 (t0) cc_final: 0.6536 (t0) REVERT: S 367 LYS cc_start: 0.8322 (mmtt) cc_final: 0.7913 (mmtt) REVERT: S 414 HIS cc_start: 0.6900 (OUTLIER) cc_final: 0.6201 (p90) REVERT: S 438 LYS cc_start: 0.7871 (mmmt) cc_final: 0.7473 (mmmt) REVERT: S 442 LYS cc_start: 0.7912 (pptt) cc_final: 0.7550 (pptt) REVERT: K 73 ARG cc_start: 0.7804 (ttm110) cc_final: 0.7576 (ttp-110) REVERT: K 81 TYR cc_start: 0.8398 (t80) cc_final: 0.7936 (t80) REVERT: K 88 GLN cc_start: 0.7759 (tm-30) cc_final: 0.7019 (tm-30) REVERT: K 91 ASP cc_start: 0.7378 (m-30) cc_final: 0.7051 (m-30) REVERT: K 129 LYS cc_start: 0.8193 (mmtp) cc_final: 0.7973 (mmtp) REVERT: K 155 GLU cc_start: 0.8329 (mm-30) cc_final: 0.8098 (mm-30) REVERT: K 164 PHE cc_start: 0.8392 (t80) cc_final: 0.8073 (t80) REVERT: K 168 ASP cc_start: 0.7739 (OUTLIER) cc_final: 0.7529 (m-30) REVERT: K 239 GLU cc_start: 0.7244 (OUTLIER) cc_final: 0.7007 (tt0) REVERT: K 279 ASN cc_start: 0.7181 (t0) cc_final: 0.6942 (t0) REVERT: K 283 GLU cc_start: 0.8294 (tt0) cc_final: 0.7609 (mt-10) REVERT: K 311 MET cc_start: 0.7906 (OUTLIER) cc_final: 0.7640 (ttp) REVERT: K 330 GLU cc_start: 0.7531 (mm-30) cc_final: 0.7320 (tp30) REVERT: K 331 LYS cc_start: 0.8370 (pttt) cc_final: 0.8127 (ptmm) REVERT: K 364 MET cc_start: 0.8505 (mtp) cc_final: 0.8305 (mtm) REVERT: K 500 ASP cc_start: 0.8268 (t70) cc_final: 0.7774 (m-30) REVERT: H 79 MET cc_start: 0.7957 (mmm) cc_final: 0.7613 (mmt) REVERT: H 81 LYS cc_start: 0.7674 (ttpt) cc_final: 0.7177 (ttpt) REVERT: H 102 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8361 (mt) REVERT: J 6 GLU cc_start: 0.7908 (pm20) cc_final: 0.7443 (pm20) REVERT: J 13 TRP cc_start: 0.7648 (m100) cc_final: 0.7255 (m100) REVERT: J 29 GLU cc_start: 0.7183 (pt0) cc_final: 0.6932 (mt-10) REVERT: J 42 PHE cc_start: 0.8759 (t80) cc_final: 0.8549 (t80) REVERT: J 493 SER cc_start: 0.8398 (p) cc_final: 0.8116 (t) REVERT: J 516 MET cc_start: 0.7823 (mmt) cc_final: 0.7572 (mmt) REVERT: J 519 GLU cc_start: 0.7657 (pp20) cc_final: 0.7102 (tm-30) REVERT: J 520 ARG cc_start: 0.8286 (ttp80) cc_final: 0.8062 (ttp80) REVERT: J 524 GLU cc_start: 0.8031 (tm-30) cc_final: 0.7252 (tp30) REVERT: J 615 GLU cc_start: 0.6867 (tm-30) cc_final: 0.6398 (tm-30) REVERT: J 618 ASP cc_start: 0.7547 (OUTLIER) cc_final: 0.7294 (p0) REVERT: J 686 GLU cc_start: 0.6438 (tm-30) cc_final: 0.5923 (tm-30) REVERT: J 720 LYS cc_start: 0.8488 (ttmm) cc_final: 0.8263 (ttmm) REVERT: J 732 ILE cc_start: 0.7865 (mm) cc_final: 0.7561 (mm) REVERT: J 762 TRP cc_start: 0.7972 (m-10) cc_final: 0.7738 (m-10) REVERT: P 14 GLN cc_start: 0.7222 (mt0) cc_final: 0.6977 (mt0) REVERT: P 38 GLU cc_start: 0.8235 (mt-10) cc_final: 0.8031 (mt-10) REVERT: P 43 LEU cc_start: 0.7794 (mt) cc_final: 0.6984 (mt) REVERT: P 133 LYS cc_start: 0.8195 (ptpt) cc_final: 0.7878 (ptpp) REVERT: P 460 GLU cc_start: 0.6882 (tp30) cc_final: 0.6257 (tp30) REVERT: P 465 LEU cc_start: 0.7846 (tp) cc_final: 0.7621 (tp) REVERT: P 468 GLU cc_start: 0.7128 (OUTLIER) cc_final: 0.6670 (mp0) REVERT: P 493 SER cc_start: 0.7645 (p) cc_final: 0.7336 (t) REVERT: P 529 GLU cc_start: 0.7183 (tt0) cc_final: 0.6892 (tt0) REVERT: P 552 LEU cc_start: 0.8057 (OUTLIER) cc_final: 0.7788 (tp) REVERT: P 639 TYR cc_start: 0.8096 (t80) cc_final: 0.7763 (t80) REVERT: P 652 SER cc_start: 0.8563 (m) cc_final: 0.8306 (p) REVERT: P 656 MET cc_start: 0.8080 (tmm) cc_final: 0.7685 (tmm) REVERT: P 709 ARG cc_start: 0.8225 (ttt90) cc_final: 0.7799 (ttp80) REVERT: P 713 LEU cc_start: 0.8102 (mt) cc_final: 0.7692 (mt) REVERT: P 718 LYS cc_start: 0.7422 (mmmm) cc_final: 0.7140 (mmmm) REVERT: P 765 ASP cc_start: 0.7706 (t0) cc_final: 0.7367 (t0) REVERT: Q 12 GLN cc_start: 0.7168 (tm130) cc_final: 0.6573 (tm130) REVERT: Q 20 GLN cc_start: 0.7408 (mm-40) cc_final: 0.7143 (mm110) REVERT: Q 88 GLN cc_start: 0.7909 (mt0) cc_final: 0.7592 (mt0) REVERT: Q 91 ASP cc_start: 0.7783 (m-30) cc_final: 0.7581 (m-30) REVERT: Q 129 LYS cc_start: 0.8701 (mmtp) cc_final: 0.8249 (mmtm) REVERT: Q 133 CYS cc_start: 0.8040 (t) cc_final: 0.7764 (t) REVERT: Q 146 ARG cc_start: 0.7681 (ptp90) cc_final: 0.7369 (mtm-85) REVERT: Q 152 SER cc_start: 0.8155 (m) cc_final: 0.7858 (t) REVERT: Q 155 GLU cc_start: 0.7071 (tp30) cc_final: 0.6619 (tp30) REVERT: Q 198 GLN cc_start: 0.8047 (tt0) cc_final: 0.7814 (tt0) REVERT: Q 208 LYS cc_start: 0.8261 (mmmt) cc_final: 0.7837 (tppt) REVERT: Q 249 MET cc_start: 0.7692 (tpp) cc_final: 0.7480 (tpp) REVERT: Q 259 GLU cc_start: 0.7813 (pp20) cc_final: 0.7533 (pp20) REVERT: Q 377 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7934 (tp30) REVERT: Q 381 THR cc_start: 0.7552 (t) cc_final: 0.7310 (t) REVERT: Q 445 GLU cc_start: 0.7446 (pp20) cc_final: 0.7021 (tm-30) REVERT: Q 472 LEU cc_start: 0.8226 (tp) cc_final: 0.8019 (tt) REVERT: Q 508 LEU cc_start: 0.8381 (mt) cc_final: 0.8164 (mp) REVERT: Q 525 MET cc_start: 0.8329 (mmp) cc_final: 0.7857 (mmm) REVERT: Q 533 TYR cc_start: 0.6879 (m-10) cc_final: 0.6606 (m-10) REVERT: Y 79 LEU cc_start: 0.8201 (OUTLIER) cc_final: 0.7961 (tt) REVERT: Y 148 MET cc_start: 0.7510 (ppp) cc_final: 0.7006 (ppp) REVERT: Y 156 ILE cc_start: 0.8254 (OUTLIER) cc_final: 0.8051 (pt) REVERT: Y 207 LEU cc_start: 0.8301 (OUTLIER) cc_final: 0.7729 (mp) REVERT: Y 400 ILE cc_start: 0.6775 (mm) cc_final: 0.6529 (mm) REVERT: Y 519 LEU cc_start: 0.8024 (mt) cc_final: 0.7801 (mm) REVERT: Y 543 GLN cc_start: 0.6938 (pp30) cc_final: 0.6646 (pp30) REVERT: Y 552 MET cc_start: 0.7602 (tpp) cc_final: 0.6511 (tpp) REVERT: U 45 GLU cc_start: 0.7374 (mm-30) cc_final: 0.7012 (mm-30) REVERT: U 96 VAL cc_start: 0.8236 (OUTLIER) cc_final: 0.8026 (m) REVERT: U 214 THR cc_start: 0.7644 (p) cc_final: 0.7218 (t) REVERT: U 219 LEU cc_start: 0.8714 (tt) cc_final: 0.8488 (tt) REVERT: U 228 TRP cc_start: 0.8183 (p-90) cc_final: 0.7921 (p-90) REVERT: U 312 MET cc_start: 0.8029 (OUTLIER) cc_final: 0.7124 (mtm) REVERT: U 414 MET cc_start: 0.6777 (mmm) cc_final: 0.6481 (mmm) REVERT: U 434 ARG cc_start: 0.7910 (mtm-85) cc_final: 0.7509 (ttm110) REVERT: U 466 GLU cc_start: 0.6932 (mt-10) cc_final: 0.6662 (mt-10) REVERT: U 477 HIS cc_start: 0.6030 (m90) cc_final: 0.5752 (m90) REVERT: U 496 ASP cc_start: 0.7425 (m-30) cc_final: 0.7005 (m-30) REVERT: V 147 LYS cc_start: 0.8717 (mttt) cc_final: 0.8501 (mtmm) REVERT: V 153 GLU cc_start: 0.7888 (mp0) cc_final: 0.7673 (mp0) REVERT: V 241 LEU cc_start: 0.8426 (mt) cc_final: 0.8182 (mt) REVERT: V 249 GLN cc_start: 0.8122 (tm-30) cc_final: 0.7864 (tm-30) REVERT: V 250 LYS cc_start: 0.8508 (mmtm) cc_final: 0.8024 (mmmm) REVERT: V 284 SER cc_start: 0.8185 (p) cc_final: 0.7961 (t) REVERT: V 288 GLU cc_start: 0.7787 (tm-30) cc_final: 0.7515 (tm-30) REVERT: V 293 ASP cc_start: 0.7560 (t0) cc_final: 0.7193 (t70) REVERT: V 302 THR cc_start: 0.8763 (m) cc_final: 0.8550 (p) REVERT: V 328 LYS cc_start: 0.8207 (mttt) cc_final: 0.7955 (mtmt) REVERT: V 393 GLU cc_start: 0.8377 (mt-10) cc_final: 0.8118 (mt-10) REVERT: V 397 ARG cc_start: 0.6954 (ptt90) cc_final: 0.6487 (ptt90) REVERT: V 417 TYR cc_start: 0.8727 (OUTLIER) cc_final: 0.7803 (m-80) REVERT: V 432 ASP cc_start: 0.7692 (p0) cc_final: 0.7139 (p0) REVERT: V 435 MET cc_start: 0.7721 (mpp) cc_final: 0.7126 (mpp) REVERT: V 447 ASN cc_start: 0.8057 (t0) cc_final: 0.7779 (t0) REVERT: V 451 GLU cc_start: 0.8179 (mp0) cc_final: 0.7790 (mp0) REVERT: Z 55 LEU cc_start: 0.8659 (OUTLIER) cc_final: 0.7681 (mp) REVERT: Z 99 LYS cc_start: 0.7579 (mmtp) cc_final: 0.7196 (tppt) REVERT: Z 142 MET cc_start: 0.6984 (mtt) cc_final: 0.6688 (mtp) REVERT: Z 153 LYS cc_start: 0.8379 (mmmm) cc_final: 0.8051 (mtpp) REVERT: Z 173 MET cc_start: 0.6790 (tpp) cc_final: 0.6404 (tpp) REVERT: Z 177 ASN cc_start: 0.7769 (OUTLIER) cc_final: 0.7436 (m-40) REVERT: Z 194 GLU cc_start: 0.6752 (mm-30) cc_final: 0.6426 (mm-30) REVERT: Z 224 MET cc_start: 0.6135 (ppp) cc_final: 0.5824 (ppp) REVERT: Z 239 TRP cc_start: 0.6521 (t-100) cc_final: 0.6311 (t-100) REVERT: Z 273 LEU cc_start: 0.7626 (mp) cc_final: 0.7351 (mt) REVERT: Z 317 ARG cc_start: 0.6731 (tmm160) cc_final: 0.6123 (tmm160) REVERT: Z 318 GLU cc_start: 0.6199 (pp20) cc_final: 0.4057 (pt0) REVERT: Z 361 LEU cc_start: 0.5965 (mt) cc_final: 0.5626 (mt) REVERT: Z 366 ILE cc_start: 0.8248 (tp) cc_final: 0.7986 (tp) REVERT: Z 374 GLN cc_start: 0.7235 (tp40) cc_final: 0.6777 (tp40) REVERT: Z 386 MET cc_start: 0.7074 (mmt) cc_final: 0.5951 (tmm) REVERT: Z 393 ILE cc_start: 0.8038 (tp) cc_final: 0.7599 (tp) REVERT: Z 431 ASN cc_start: 0.7222 (t0) cc_final: 0.6614 (t0) REVERT: Z 453 GLU cc_start: 0.6209 (mp0) cc_final: 0.6004 (mp0) REVERT: R 159 LYS cc_start: 0.8325 (mppt) cc_final: 0.7957 (tppt) REVERT: R 189 TYR cc_start: 0.5680 (OUTLIER) cc_final: 0.4612 (t80) REVERT: R 191 ASN cc_start: 0.5848 (m110) cc_final: 0.5445 (m110) REVERT: R 194 ASP cc_start: 0.5929 (t0) cc_final: 0.5663 (t0) REVERT: R 210 TYR cc_start: 0.6278 (m-80) cc_final: 0.6078 (m-80) REVERT: R 254 GLN cc_start: 0.7438 (mt0) cc_final: 0.6584 (mt0) REVERT: R 256 TRP cc_start: 0.5509 (m100) cc_final: 0.4905 (m100) REVERT: R 283 GLN cc_start: 0.6039 (mt0) cc_final: 0.5810 (tt0) REVERT: R 294 LEU cc_start: 0.6909 (mt) cc_final: 0.6395 (mp) REVERT: R 297 ASP cc_start: 0.3991 (p0) cc_final: 0.2466 (p0) REVERT: R 304 GLN cc_start: 0.6166 (mt0) cc_final: 0.5695 (mm110) REVERT: R 306 GLU cc_start: 0.7019 (pp20) cc_final: 0.6656 (pp20) REVERT: R 321 TRP cc_start: 0.4597 (m100) cc_final: 0.3752 (m100) REVERT: R 328 LEU cc_start: 0.5262 (OUTLIER) cc_final: 0.4938 (pp) REVERT: R 352 THR cc_start: 0.7787 (p) cc_final: 0.7312 (m) REVERT: R 353 GLU cc_start: 0.6952 (tp30) cc_final: 0.5949 (tm-30) REVERT: R 385 TRP cc_start: 0.6350 (m100) cc_final: 0.5888 (m100) REVERT: R 410 HIS cc_start: 0.8063 (m170) cc_final: 0.7630 (m90) REVERT: R 413 GLU cc_start: 0.6158 (pp20) cc_final: 0.5541 (pp20) REVERT: R 445 ARG cc_start: 0.5836 (ptt180) cc_final: 0.4850 (ptt90) REVERT: R 470 TRP cc_start: 0.7258 (m100) cc_final: 0.6264 (m100) REVERT: R 494 ARG cc_start: 0.8297 (mmm-85) cc_final: 0.8074 (mmm-85) REVERT: C 28 MET cc_start: 0.5636 (mmm) cc_final: 0.5337 (tmm) REVERT: C 75 MET cc_start: 0.6357 (tmm) cc_final: 0.5632 (pmm) outliers start: 286 outliers final: 151 residues processed: 2465 average time/residue: 0.7532 time to fit residues: 3107.5865 Evaluate side-chains 2427 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 2247 time to evaluate : 6.121 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 15 THR Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 167 LYS Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 504 VAL Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 592 HIS Chi-restraints excluded: chain A residue 597 LEU Chi-restraints excluded: chain A residue 604 MET Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 633 ILE Chi-restraints excluded: chain A residue 951 ILE Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1063 ILE Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1199 LYS Chi-restraints excluded: chain A residue 1239 THR Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1312 ASN Chi-restraints excluded: chain A residue 1361 ASP Chi-restraints excluded: chain A residue 1499 LEU Chi-restraints excluded: chain A residue 1505 SER Chi-restraints excluded: chain A residue 1522 SER Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain N residue 70 VAL Chi-restraints excluded: chain N residue 106 GLN Chi-restraints excluded: chain N residue 112 LEU Chi-restraints excluded: chain N residue 118 LEU Chi-restraints excluded: chain N residue 149 LEU Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 176 LEU Chi-restraints excluded: chain N residue 181 LEU Chi-restraints excluded: chain N residue 206 ARG Chi-restraints excluded: chain N residue 233 CYS Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain N residue 297 VAL Chi-restraints excluded: chain N residue 365 LEU Chi-restraints excluded: chain N residue 387 LEU Chi-restraints excluded: chain N residue 447 ASP Chi-restraints excluded: chain N residue 513 ASP Chi-restraints excluded: chain N residue 515 PHE Chi-restraints excluded: chain N residue 529 HIS Chi-restraints excluded: chain N residue 685 VAL Chi-restraints excluded: chain I residue 18 GLN Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 70 CYS Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 233 TYR Chi-restraints excluded: chain I residue 303 GLU Chi-restraints excluded: chain I residue 335 GLN Chi-restraints excluded: chain I residue 381 LEU Chi-restraints excluded: chain I residue 443 LYS Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 539 LYS Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 588 PHE Chi-restraints excluded: chain I residue 686 THR Chi-restraints excluded: chain I residue 705 MET Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 100 MET Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 138 HIS Chi-restraints excluded: chain O residue 159 GLN Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 249 ASP Chi-restraints excluded: chain O residue 356 ASP Chi-restraints excluded: chain O residue 363 HIS Chi-restraints excluded: chain O residue 364 SER Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 586 SER Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 168 ASP Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 232 ASP Chi-restraints excluded: chain K residue 239 GLU Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 329 LEU Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 16 ASP Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 106 THR Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 115 CYS Chi-restraints excluded: chain J residue 167 THR Chi-restraints excluded: chain J residue 618 ASP Chi-restraints excluded: chain J residue 696 ILE Chi-restraints excluded: chain J residue 736 GLU Chi-restraints excluded: chain P residue 70 GLN Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 468 GLU Chi-restraints excluded: chain P residue 483 GLU Chi-restraints excluded: chain P residue 488 LEU Chi-restraints excluded: chain P residue 523 SER Chi-restraints excluded: chain P residue 552 LEU Chi-restraints excluded: chain P residue 556 SER Chi-restraints excluded: chain P residue 636 ASN Chi-restraints excluded: chain P residue 726 LEU Chi-restraints excluded: chain P residue 748 LYS Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 90 LEU Chi-restraints excluded: chain Q residue 128 ILE Chi-restraints excluded: chain Q residue 253 LEU Chi-restraints excluded: chain Q residue 332 THR Chi-restraints excluded: chain Y residue 78 GLN Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 156 ILE Chi-restraints excluded: chain Y residue 203 LEU Chi-restraints excluded: chain Y residue 207 LEU Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 268 ARG Chi-restraints excluded: chain Y residue 294 PHE Chi-restraints excluded: chain Y residue 309 ASP Chi-restraints excluded: chain Y residue 314 LEU Chi-restraints excluded: chain Y residue 337 GLN Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 510 VAL Chi-restraints excluded: chain U residue 29 LEU Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 216 LYS Chi-restraints excluded: chain U residue 280 ASP Chi-restraints excluded: chain U residue 283 LEU Chi-restraints excluded: chain U residue 312 MET Chi-restraints excluded: chain U residue 369 THR Chi-restraints excluded: chain U residue 428 LEU Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 213 ILE Chi-restraints excluded: chain V residue 215 ASP Chi-restraints excluded: chain V residue 219 LEU Chi-restraints excluded: chain V residue 248 LEU Chi-restraints excluded: chain V residue 260 SER Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 450 VAL Chi-restraints excluded: chain Z residue 55 LEU Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 177 ASN Chi-restraints excluded: chain Z residue 394 ILE Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 161 LEU Chi-restraints excluded: chain R residue 174 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 232 VAL Chi-restraints excluded: chain R residue 243 LEU Chi-restraints excluded: chain R residue 292 MET Chi-restraints excluded: chain R residue 328 LEU Chi-restraints excluded: chain R residue 341 ASN Chi-restraints excluded: chain R residue 386 ASN Chi-restraints excluded: chain R residue 432 SER Chi-restraints excluded: chain R residue 459 VAL Chi-restraints excluded: chain C residue 57 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 883 random chunks: chunk 793 optimal weight: 1.9990 chunk 603 optimal weight: 0.7980 chunk 416 optimal weight: 3.9990 chunk 88 optimal weight: 7.9990 chunk 383 optimal weight: 0.5980 chunk 539 optimal weight: 0.6980 chunk 806 optimal weight: 5.9990 chunk 853 optimal weight: 8.9990 chunk 421 optimal weight: 5.9990 chunk 764 optimal weight: 0.9980 chunk 230 optimal weight: 0.6980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 60 GLN L 104 ASN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 473 ASN A1165 HIS A1182 ASN A1591 HIS N 97 GLN N 100 ASN ** I 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 609 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 676 ASN ** O 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 695 ASN O 753 ASN ** S 359 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 547 GLN ** P 665 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 GLN Y 166 GLN Y 337 GLN Y 471 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 531 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 394 GLN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 423 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7439 moved from start: 0.2403 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 72949 Z= 0.200 Angle : 0.612 14.851 98731 Z= 0.305 Chirality : 0.040 0.185 10986 Planarity : 0.004 0.065 12592 Dihedral : 4.233 43.738 9723 Min Nonbonded Distance : 1.979 Molprobity Statistics. All-atom Clashscore : 13.61 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.40 % Favored : 96.57 % Rotamer: Outliers : 3.84 % Allowed : 21.58 % Favored : 74.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.88 (0.09), residues: 8819 helix: 1.49 (0.07), residues: 5642 sheet: -0.25 (0.22), residues: 591 loop : -1.22 (0.12), residues: 2586 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A 933 HIS 0.007 0.001 HIS I 740 PHE 0.036 0.001 PHE Z 332 TYR 0.026 0.001 TYR Q 162 ARG 0.011 0.000 ARG N 540 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2612 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 2315 time to evaluate : 6.236 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: L 69 ARG cc_start: 0.7844 (ttp-110) cc_final: 0.7615 (ttp-110) REVERT: L 94 ILE cc_start: 0.7883 (mt) cc_final: 0.7493 (pt) REVERT: L 162 VAL cc_start: 0.7798 (m) cc_final: 0.7595 (t) REVERT: D 33 GLN cc_start: 0.8037 (mt0) cc_final: 0.7782 (mt0) REVERT: D 34 GLU cc_start: 0.8010 (mt-10) cc_final: 0.7753 (mt-10) REVERT: D 40 TRP cc_start: 0.8479 (t60) cc_final: 0.8006 (t60) REVERT: D 42 GLN cc_start: 0.8419 (mm-40) cc_final: 0.8167 (mt0) REVERT: A 33 ASN cc_start: 0.8046 (t0) cc_final: 0.7734 (t0) REVERT: A 107 LYS cc_start: 0.8598 (ttpt) cc_final: 0.8367 (ttpt) REVERT: A 161 MET cc_start: 0.8442 (mmt) cc_final: 0.8136 (mpp) REVERT: A 172 SER cc_start: 0.8607 (t) cc_final: 0.8350 (p) REVERT: A 188 LEU cc_start: 0.8273 (OUTLIER) cc_final: 0.7921 (mp) REVERT: A 406 GLU cc_start: 0.7024 (mm-30) cc_final: 0.6725 (mm-30) REVERT: A 446 VAL cc_start: 0.8572 (t) cc_final: 0.8364 (m) REVERT: A 504 VAL cc_start: 0.8557 (t) cc_final: 0.8259 (m) REVERT: A 779 MET cc_start: 0.7732 (tpp) cc_final: 0.7414 (tpp) REVERT: A 869 ARG cc_start: 0.7564 (ttm-80) cc_final: 0.6867 (tpp80) REVERT: A 972 GLU cc_start: 0.7509 (mp0) cc_final: 0.7243 (mp0) REVERT: A 1018 ASP cc_start: 0.7121 (p0) cc_final: 0.6537 (p0) REVERT: A 1049 VAL cc_start: 0.8043 (t) cc_final: 0.7795 (m) REVERT: A 1065 GLU cc_start: 0.7430 (tp30) cc_final: 0.7173 (tp30) REVERT: A 1092 TYR cc_start: 0.8392 (t80) cc_final: 0.8158 (t80) REVERT: A 1285 MET cc_start: 0.8260 (mmt) cc_final: 0.7407 (mmt) REVERT: A 1286 GLU cc_start: 0.7663 (mp0) cc_final: 0.7131 (mp0) REVERT: A 1287 TYR cc_start: 0.6053 (t80) cc_final: 0.5676 (t80) REVERT: A 1312 ASN cc_start: 0.8003 (OUTLIER) cc_final: 0.7762 (p0) REVERT: A 1316 MET cc_start: 0.8107 (mtt) cc_final: 0.7904 (mtp) REVERT: A 1356 ASP cc_start: 0.6567 (OUTLIER) cc_final: 0.6208 (t70) REVERT: A 1397 ASP cc_start: 0.7998 (m-30) cc_final: 0.7698 (m-30) REVERT: A 1433 ILE cc_start: 0.8351 (pt) cc_final: 0.8105 (pt) REVERT: A 1457 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7694 (mp) REVERT: A 1493 LYS cc_start: 0.8363 (mmmm) cc_final: 0.7968 (mttm) REVERT: A 1527 MET cc_start: 0.8195 (mmm) cc_final: 0.7389 (mmm) REVERT: A 1549 GLU cc_start: 0.6898 (tp30) cc_final: 0.6491 (tp30) REVERT: A 1600 ARG cc_start: 0.7521 (ttm-80) cc_final: 0.7275 (ttm-80) REVERT: A 1644 TYR cc_start: 0.8240 (p90) cc_final: 0.7865 (p90) REVERT: A 1711 ASP cc_start: 0.7327 (p0) cc_final: 0.6848 (p0) REVERT: A 1713 MET cc_start: 0.7936 (pmm) cc_final: 0.7309 (pmm) REVERT: A 1752 GLU cc_start: 0.7851 (tp30) cc_final: 0.7583 (tp30) REVERT: A 1756 LYS cc_start: 0.8244 (tppt) cc_final: 0.7999 (tppt) REVERT: A 1775 LEU cc_start: 0.7378 (tp) cc_final: 0.7111 (tt) REVERT: A 1794 ASP cc_start: 0.6004 (OUTLIER) cc_final: 0.5671 (t70) REVERT: A 1821 PHE cc_start: 0.7121 (m-80) cc_final: 0.6881 (m-10) REVERT: A 1850 CYS cc_start: 0.7818 (OUTLIER) cc_final: 0.7574 (t) REVERT: A 1878 GLU cc_start: 0.7628 (tt0) cc_final: 0.7083 (tt0) REVERT: A 1881 GLN cc_start: 0.7452 (mm110) cc_final: 0.7156 (mm110) REVERT: A 1884 MET cc_start: 0.7216 (tpp) cc_final: 0.6944 (tpp) REVERT: A 1918 PHE cc_start: 0.6962 (t80) cc_final: 0.6739 (t80) REVERT: A 1923 MET cc_start: 0.5771 (OUTLIER) cc_final: 0.5539 (ttm) REVERT: A 1928 LEU cc_start: 0.8681 (tp) cc_final: 0.8235 (tp) REVERT: N 171 GLU cc_start: 0.7121 (pp20) cc_final: 0.6543 (pp20) REVERT: N 172 MET cc_start: 0.7274 (mtt) cc_final: 0.6620 (mtp) REVERT: N 174 GLN cc_start: 0.8089 (mm110) cc_final: 0.7882 (mm-40) REVERT: N 176 LEU cc_start: 0.8529 (OUTLIER) cc_final: 0.8315 (tp) REVERT: N 177 TYR cc_start: 0.8339 (m-80) cc_final: 0.7995 (m-80) REVERT: N 235 GLN cc_start: 0.7577 (pm20) cc_final: 0.7330 (pm20) REVERT: N 242 GLN cc_start: 0.7540 (mm-40) cc_final: 0.6896 (mm-40) REVERT: N 245 GLN cc_start: 0.7500 (mm-40) cc_final: 0.7118 (mm-40) REVERT: N 292 TRP cc_start: 0.8544 (t60) cc_final: 0.8341 (t60) REVERT: N 294 GLU cc_start: 0.8054 (mm-30) cc_final: 0.7673 (mm-30) REVERT: N 323 ARG cc_start: 0.7551 (mtm110) cc_final: 0.7069 (ttt90) REVERT: N 359 GLU cc_start: 0.7348 (mm-30) cc_final: 0.7066 (mm-30) REVERT: N 379 LYS cc_start: 0.8420 (mmmm) cc_final: 0.8092 (mmmm) REVERT: N 400 TYR cc_start: 0.8173 (t80) cc_final: 0.7854 (t80) REVERT: N 425 ARG cc_start: 0.8110 (mtp85) cc_final: 0.7659 (mtp85) REVERT: N 437 GLN cc_start: 0.7455 (mm-40) cc_final: 0.7213 (mm-40) REVERT: N 479 ASP cc_start: 0.7149 (m-30) cc_final: 0.6929 (m-30) REVERT: N 497 ARG cc_start: 0.8076 (mtt90) cc_final: 0.7075 (mtt180) REVERT: N 511 SER cc_start: 0.7151 (t) cc_final: 0.6849 (t) REVERT: N 512 LYS cc_start: 0.8402 (tttt) cc_final: 0.8033 (tttt) REVERT: N 529 HIS cc_start: 0.6936 (OUTLIER) cc_final: 0.6712 (t-90) REVERT: N 543 GLU cc_start: 0.7489 (pp20) cc_final: 0.6871 (pp20) REVERT: N 560 MET cc_start: 0.7229 (mmt) cc_final: 0.6930 (mmt) REVERT: N 564 MET cc_start: 0.7360 (mpp) cc_final: 0.7010 (mpp) REVERT: N 632 MET cc_start: 0.6312 (mpp) cc_final: 0.5835 (mpp) REVERT: I 37 LEU cc_start: 0.7536 (mp) cc_final: 0.7323 (mp) REVERT: I 95 VAL cc_start: 0.8738 (m) cc_final: 0.8403 (p) REVERT: I 116 MET cc_start: 0.7772 (ppp) cc_final: 0.7535 (ppp) REVERT: I 154 LYS cc_start: 0.8027 (tppp) cc_final: 0.7567 (tppp) REVERT: I 158 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.7063 (mp0) REVERT: I 162 ASP cc_start: 0.7291 (OUTLIER) cc_final: 0.6872 (p0) REVERT: I 163 GLU cc_start: 0.7534 (pp20) cc_final: 0.7155 (pp20) REVERT: I 281 MET cc_start: 0.6320 (tpt) cc_final: 0.5745 (tpt) REVERT: I 285 SER cc_start: 0.7028 (t) cc_final: 0.6463 (p) REVERT: I 289 LYS cc_start: 0.8122 (mmpt) cc_final: 0.7905 (mmpt) REVERT: I 302 ASP cc_start: 0.8153 (t0) cc_final: 0.7892 (t0) REVERT: I 332 LYS cc_start: 0.7875 (pptt) cc_final: 0.7567 (pptt) REVERT: I 419 ARG cc_start: 0.8075 (mtp-110) cc_final: 0.7762 (ttp-170) REVERT: I 423 VAL cc_start: 0.8894 (p) cc_final: 0.8629 (t) REVERT: I 452 LEU cc_start: 0.8226 (mt) cc_final: 0.7968 (mt) REVERT: I 520 LYS cc_start: 0.8248 (mptt) cc_final: 0.7861 (mmtm) REVERT: I 527 ARG cc_start: 0.7589 (mtm-85) cc_final: 0.7181 (mtp180) REVERT: I 572 PHE cc_start: 0.7731 (t80) cc_final: 0.7358 (t80) REVERT: I 585 TYR cc_start: 0.7588 (m-80) cc_final: 0.7362 (m-80) REVERT: I 642 GLN cc_start: 0.8005 (tt0) cc_final: 0.7650 (tt0) REVERT: I 729 LYS cc_start: 0.8058 (mptt) cc_final: 0.7556 (mptt) REVERT: O 62 GLN cc_start: 0.7202 (mt0) cc_final: 0.6898 (mp10) REVERT: O 94 GLN cc_start: 0.8207 (tp40) cc_final: 0.7717 (tm-30) REVERT: O 100 MET cc_start: 0.7682 (OUTLIER) cc_final: 0.7434 (mtp) REVERT: O 111 PHE cc_start: 0.8057 (t80) cc_final: 0.7807 (t80) REVERT: O 135 PHE cc_start: 0.8529 (t80) cc_final: 0.8274 (t80) REVERT: O 138 HIS cc_start: 0.8551 (OUTLIER) cc_final: 0.8251 (m170) REVERT: O 143 TYR cc_start: 0.8401 (t80) cc_final: 0.7974 (t80) REVERT: O 238 LYS cc_start: 0.7972 (mmtp) cc_final: 0.7688 (mtpp) REVERT: O 240 LEU cc_start: 0.8522 (mt) cc_final: 0.8189 (mp) REVERT: O 246 PHE cc_start: 0.8155 (m-80) cc_final: 0.7938 (m-10) REVERT: O 293 GLU cc_start: 0.7298 (tt0) cc_final: 0.6890 (tt0) REVERT: O 334 SER cc_start: 0.8184 (m) cc_final: 0.7859 (t) REVERT: O 367 LYS cc_start: 0.8667 (tptt) cc_final: 0.8354 (mmmm) REVERT: O 406 ASP cc_start: 0.7487 (m-30) cc_final: 0.7265 (m-30) REVERT: O 437 MET cc_start: 0.8293 (mmm) cc_final: 0.7297 (mmm) REVERT: O 440 GLN cc_start: 0.8181 (tm-30) cc_final: 0.7945 (tm-30) REVERT: O 466 PHE cc_start: 0.8059 (m-80) cc_final: 0.7663 (m-80) REVERT: O 475 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7587 (mt-10) REVERT: O 593 ARG cc_start: 0.7831 (mtp180) cc_final: 0.7613 (mtp180) REVERT: O 613 GLU cc_start: 0.7546 (tm-30) cc_final: 0.7345 (tm-30) REVERT: O 646 MET cc_start: 0.7133 (ppp) cc_final: 0.6793 (ppp) REVERT: O 739 GLN cc_start: 0.7117 (mt0) cc_final: 0.6895 (mt0) REVERT: S 120 ASN cc_start: 0.6804 (t0) cc_final: 0.6511 (t0) REVERT: S 367 LYS cc_start: 0.8324 (mmtt) cc_final: 0.7899 (mmtt) REVERT: S 414 HIS cc_start: 0.6969 (OUTLIER) cc_final: 0.6272 (p90) REVERT: S 438 LYS cc_start: 0.7892 (mmmt) cc_final: 0.7482 (mmmt) REVERT: S 442 LYS cc_start: 0.7883 (pptt) cc_final: 0.7500 (pptt) REVERT: K 73 ARG cc_start: 0.7775 (ttm110) cc_final: 0.7561 (ttp-110) REVERT: K 88 GLN cc_start: 0.7694 (tm-30) cc_final: 0.6980 (tm-30) REVERT: K 129 LYS cc_start: 0.8169 (mmtp) cc_final: 0.7947 (mmtp) REVERT: K 155 GLU cc_start: 0.8318 (mm-30) cc_final: 0.8090 (mm-30) REVERT: K 164 PHE cc_start: 0.8375 (t80) cc_final: 0.8064 (t80) REVERT: K 202 ARG cc_start: 0.8115 (ttm170) cc_final: 0.7778 (ttm-80) REVERT: K 211 LYS cc_start: 0.8167 (OUTLIER) cc_final: 0.7761 (ttmt) REVERT: K 217 GLU cc_start: 0.7285 (mt-10) cc_final: 0.7007 (mt-10) REVERT: K 239 GLU cc_start: 0.7233 (OUTLIER) cc_final: 0.6955 (tt0) REVERT: K 246 ASP cc_start: 0.7331 (t0) cc_final: 0.7025 (t0) REVERT: K 259 GLU cc_start: 0.7135 (tm-30) cc_final: 0.6909 (tm-30) REVERT: K 283 GLU cc_start: 0.8290 (tt0) cc_final: 0.7639 (mt-10) REVERT: K 330 GLU cc_start: 0.7493 (mm-30) cc_final: 0.7256 (tp30) REVERT: K 331 LYS cc_start: 0.8342 (pttt) cc_final: 0.8099 (ptmm) REVERT: K 500 ASP cc_start: 0.8200 (t70) cc_final: 0.7693 (m-30) REVERT: H 79 MET cc_start: 0.7956 (mmm) cc_final: 0.7547 (mmt) REVERT: H 102 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8347 (mt) REVERT: J 6 GLU cc_start: 0.7872 (pm20) cc_final: 0.7408 (pm20) REVERT: J 13 TRP cc_start: 0.7613 (m100) cc_final: 0.7243 (m100) REVERT: J 29 GLU cc_start: 0.7170 (pt0) cc_final: 0.6934 (mt-10) REVERT: J 42 PHE cc_start: 0.8734 (t80) cc_final: 0.8401 (t80) REVERT: J 493 SER cc_start: 0.8450 (p) cc_final: 0.8021 (t) REVERT: J 516 MET cc_start: 0.7758 (mmt) cc_final: 0.7547 (mmt) REVERT: J 519 GLU cc_start: 0.7663 (pp20) cc_final: 0.7147 (tm-30) REVERT: J 520 ARG cc_start: 0.8305 (ttp80) cc_final: 0.7774 (ptt90) REVERT: J 618 ASP cc_start: 0.7353 (OUTLIER) cc_final: 0.7134 (p0) REVERT: J 686 GLU cc_start: 0.6480 (tm-30) cc_final: 0.5684 (tp30) REVERT: J 720 LYS cc_start: 0.8520 (ttmm) cc_final: 0.8295 (ttmm) REVERT: J 732 ILE cc_start: 0.7870 (mm) cc_final: 0.7559 (mm) REVERT: J 762 TRP cc_start: 0.7931 (m-10) cc_final: 0.7730 (m-10) REVERT: P 14 GLN cc_start: 0.7207 (mt0) cc_final: 0.6902 (mt0) REVERT: P 38 GLU cc_start: 0.8199 (mt-10) cc_final: 0.7800 (tt0) REVERT: P 133 LYS cc_start: 0.8125 (ptpt) cc_final: 0.7896 (ptpp) REVERT: P 460 GLU cc_start: 0.6805 (tp30) cc_final: 0.6168 (tp30) REVERT: P 465 LEU cc_start: 0.7758 (tp) cc_final: 0.7500 (tp) REVERT: P 468 GLU cc_start: 0.7082 (OUTLIER) cc_final: 0.6618 (mp0) REVERT: P 493 SER cc_start: 0.7649 (p) cc_final: 0.7350 (t) REVERT: P 529 GLU cc_start: 0.7158 (tt0) cc_final: 0.6886 (tt0) REVERT: P 568 GLU cc_start: 0.7047 (mp0) cc_final: 0.6778 (mp0) REVERT: P 652 SER cc_start: 0.8552 (m) cc_final: 0.8300 (p) REVERT: P 709 ARG cc_start: 0.8211 (ttt90) cc_final: 0.7782 (ttp80) REVERT: P 713 LEU cc_start: 0.8087 (mt) cc_final: 0.7742 (mt) REVERT: P 718 LYS cc_start: 0.7405 (mmmm) cc_final: 0.7110 (mmmm) REVERT: P 724 GLN cc_start: 0.8046 (OUTLIER) cc_final: 0.7685 (pp30) REVERT: P 729 LEU cc_start: 0.8458 (tp) cc_final: 0.8196 (tt) REVERT: P 758 MET cc_start: 0.7252 (tpp) cc_final: 0.6913 (tpp) REVERT: P 765 ASP cc_start: 0.7702 (t0) cc_final: 0.7098 (t0) REVERT: Q 12 GLN cc_start: 0.7114 (tm130) cc_final: 0.6517 (tm130) REVERT: Q 20 GLN cc_start: 0.7379 (mm-40) cc_final: 0.7129 (mm110) REVERT: Q 42 TRP cc_start: 0.8258 (m100) cc_final: 0.7837 (m100) REVERT: Q 88 GLN cc_start: 0.7879 (mt0) cc_final: 0.7550 (mt0) REVERT: Q 91 ASP cc_start: 0.7780 (m-30) cc_final: 0.7558 (m-30) REVERT: Q 129 LYS cc_start: 0.8681 (mmtp) cc_final: 0.8278 (mmtm) REVERT: Q 133 CYS cc_start: 0.8046 (t) cc_final: 0.7751 (t) REVERT: Q 146 ARG cc_start: 0.7620 (ptp90) cc_final: 0.7254 (mtm-85) REVERT: Q 152 SER cc_start: 0.8144 (m) cc_final: 0.7848 (t) REVERT: Q 155 GLU cc_start: 0.7079 (tp30) cc_final: 0.6623 (tp30) REVERT: Q 162 TYR cc_start: 0.8047 (OUTLIER) cc_final: 0.7597 (m-80) REVERT: Q 208 LYS cc_start: 0.8157 (mmmt) cc_final: 0.7792 (tppt) REVERT: Q 259 GLU cc_start: 0.7785 (pp20) cc_final: 0.7535 (pp20) REVERT: Q 377 GLU cc_start: 0.8202 (mm-30) cc_final: 0.7878 (tp30) REVERT: Q 381 THR cc_start: 0.7488 (t) cc_final: 0.7241 (t) REVERT: Q 445 GLU cc_start: 0.7396 (pp20) cc_final: 0.7017 (tm-30) REVERT: Q 472 LEU cc_start: 0.8230 (tp) cc_final: 0.8022 (tt) REVERT: Q 508 LEU cc_start: 0.8455 (mt) cc_final: 0.8231 (mp) REVERT: Q 525 MET cc_start: 0.8322 (mmp) cc_final: 0.7837 (mmm) REVERT: Y 79 LEU cc_start: 0.8216 (OUTLIER) cc_final: 0.7938 (tt) REVERT: Y 95 ASN cc_start: 0.7369 (m-40) cc_final: 0.6961 (m-40) REVERT: Y 99 LYS cc_start: 0.7606 (mptt) cc_final: 0.7231 (mptt) REVERT: Y 156 ILE cc_start: 0.8325 (OUTLIER) cc_final: 0.8121 (pt) REVERT: Y 207 LEU cc_start: 0.8272 (OUTLIER) cc_final: 0.7686 (mp) REVERT: Y 239 TRP cc_start: 0.6957 (t60) cc_final: 0.6688 (t60) REVERT: Y 282 PHE cc_start: 0.6400 (t80) cc_final: 0.6186 (t80) REVERT: Y 337 GLN cc_start: 0.7641 (OUTLIER) cc_final: 0.7415 (mp-120) REVERT: Y 400 ILE cc_start: 0.6681 (mm) cc_final: 0.6452 (mm) REVERT: Y 488 ARG cc_start: 0.6831 (mtt-85) cc_final: 0.6494 (mtt180) REVERT: Y 519 LEU cc_start: 0.8030 (mt) cc_final: 0.7814 (mm) REVERT: Y 543 GLN cc_start: 0.6897 (pp30) cc_final: 0.6605 (pp30) REVERT: U 45 GLU cc_start: 0.7369 (mm-30) cc_final: 0.6966 (mm-30) REVERT: U 214 THR cc_start: 0.7591 (p) cc_final: 0.7167 (t) REVERT: U 219 LEU cc_start: 0.8680 (tt) cc_final: 0.8466 (tt) REVERT: U 237 ILE cc_start: 0.8709 (tp) cc_final: 0.8457 (tt) REVERT: U 312 MET cc_start: 0.7946 (OUTLIER) cc_final: 0.7136 (mtm) REVERT: U 329 TYR cc_start: 0.8743 (m-80) cc_final: 0.8475 (m-80) REVERT: U 403 TYR cc_start: 0.7823 (t80) cc_final: 0.7605 (t80) REVERT: U 434 ARG cc_start: 0.7882 (mtm-85) cc_final: 0.7514 (ttm110) REVERT: U 466 GLU cc_start: 0.6814 (mt-10) cc_final: 0.6584 (mt-10) REVERT: U 496 ASP cc_start: 0.7316 (m-30) cc_final: 0.6896 (m-30) REVERT: V 83 ASP cc_start: 0.7492 (m-30) cc_final: 0.7278 (t0) REVERT: V 241 LEU cc_start: 0.8408 (mt) cc_final: 0.8130 (mt) REVERT: V 249 GLN cc_start: 0.8122 (tm-30) cc_final: 0.7825 (tm-30) REVERT: V 250 LYS cc_start: 0.8494 (mmtm) cc_final: 0.8006 (mmmm) REVERT: V 284 SER cc_start: 0.8161 (p) cc_final: 0.7935 (t) REVERT: V 288 GLU cc_start: 0.7793 (tm-30) cc_final: 0.7504 (tm-30) REVERT: V 293 ASP cc_start: 0.7538 (t0) cc_final: 0.7180 (t70) REVERT: V 302 THR cc_start: 0.8750 (m) cc_final: 0.8536 (p) REVERT: V 328 LYS cc_start: 0.8195 (mttt) cc_final: 0.7925 (mtmt) REVERT: V 397 ARG cc_start: 0.6947 (ptt90) cc_final: 0.6508 (ptt90) REVERT: V 417 TYR cc_start: 0.8709 (OUTLIER) cc_final: 0.7812 (m-80) REVERT: V 432 ASP cc_start: 0.7676 (p0) cc_final: 0.7029 (p0) REVERT: V 435 MET cc_start: 0.7707 (mpp) cc_final: 0.7089 (mpp) REVERT: V 447 ASN cc_start: 0.8039 (t0) cc_final: 0.7801 (t0) REVERT: V 451 GLU cc_start: 0.8218 (mp0) cc_final: 0.7863 (mp0) REVERT: Z 55 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.7748 (mp) REVERT: Z 99 LYS cc_start: 0.7536 (mmtp) cc_final: 0.7188 (tppt) REVERT: Z 173 MET cc_start: 0.6729 (tpp) cc_final: 0.6352 (tpp) REVERT: Z 177 ASN cc_start: 0.7747 (OUTLIER) cc_final: 0.7399 (m-40) REVERT: Z 185 GLU cc_start: 0.5907 (pm20) cc_final: 0.5705 (pm20) REVERT: Z 194 GLU cc_start: 0.6759 (mm-30) cc_final: 0.6463 (mm-30) REVERT: Z 224 MET cc_start: 0.6081 (ppp) cc_final: 0.5865 (ppp) REVERT: Z 239 TRP cc_start: 0.6458 (t-100) cc_final: 0.6255 (t-100) REVERT: Z 273 LEU cc_start: 0.7549 (mp) cc_final: 0.7311 (mt) REVERT: Z 317 ARG cc_start: 0.6764 (tmm160) cc_final: 0.6211 (tmm160) REVERT: Z 366 ILE cc_start: 0.8217 (tp) cc_final: 0.7945 (tp) REVERT: Z 374 GLN cc_start: 0.7171 (tp40) cc_final: 0.6695 (tp40) REVERT: Z 393 ILE cc_start: 0.8061 (tp) cc_final: 0.7574 (tp) REVERT: Z 397 ARG cc_start: 0.7156 (tpp80) cc_final: 0.6890 (tpp80) REVERT: Z 431 ASN cc_start: 0.7252 (t0) cc_final: 0.6659 (t0) REVERT: Z 449 THR cc_start: 0.7775 (p) cc_final: 0.7405 (p) REVERT: Z 453 GLU cc_start: 0.6227 (mp0) cc_final: 0.6027 (mp0) REVERT: R 43 LYS cc_start: 0.8271 (mmtt) cc_final: 0.8070 (mmtt) REVERT: R 159 LYS cc_start: 0.8324 (mppt) cc_final: 0.7977 (tppt) REVERT: R 189 TYR cc_start: 0.5679 (OUTLIER) cc_final: 0.4729 (t80) REVERT: R 191 ASN cc_start: 0.5831 (m110) cc_final: 0.5411 (m110) REVERT: R 194 ASP cc_start: 0.5972 (t0) cc_final: 0.5733 (t0) REVERT: R 218 GLN cc_start: 0.7534 (mp10) cc_final: 0.7121 (mp10) REVERT: R 254 GLN cc_start: 0.7443 (mt0) cc_final: 0.6563 (mt0) REVERT: R 256 TRP cc_start: 0.5504 (m100) cc_final: 0.4972 (m100) REVERT: R 294 LEU cc_start: 0.6950 (mt) cc_final: 0.6557 (mt) REVERT: R 306 GLU cc_start: 0.6984 (pp20) cc_final: 0.6619 (pp20) REVERT: R 349 GLN cc_start: 0.5970 (mm-40) cc_final: 0.5622 (tm-30) REVERT: R 353 GLU cc_start: 0.6975 (tp30) cc_final: 0.6185 (tm-30) REVERT: R 385 TRP cc_start: 0.6345 (m100) cc_final: 0.5774 (m100) REVERT: R 410 HIS cc_start: 0.8022 (m170) cc_final: 0.7797 (m90) REVERT: R 413 GLU cc_start: 0.6133 (pp20) cc_final: 0.5576 (pp20) REVERT: R 445 ARG cc_start: 0.5966 (ptt180) cc_final: 0.5201 (ptt90) REVERT: R 470 TRP cc_start: 0.7245 (m100) cc_final: 0.6367 (m100) REVERT: R 494 ARG cc_start: 0.8306 (mmm-85) cc_final: 0.8080 (mmm-85) REVERT: C 28 MET cc_start: 0.5643 (mmm) cc_final: 0.5173 (tmm) REVERT: C 75 MET cc_start: 0.6367 (tmm) cc_final: 0.5696 (pmm) outliers start: 297 outliers final: 181 residues processed: 2448 average time/residue: 0.7665 time to fit residues: 3154.3563 Evaluate side-chains 2465 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 2254 time to evaluate : 6.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 82 ASP Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain D residue 15 THR Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain A residue 35 LEU Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 167 LYS Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 473 ASN Chi-restraints excluded: chain A residue 592 HIS Chi-restraints excluded: chain A residue 597 LEU Chi-restraints excluded: chain A residue 604 MET Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 667 MET Chi-restraints excluded: chain A residue 766 LEU Chi-restraints excluded: chain A residue 951 ILE Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1022 GLU Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1199 LYS Chi-restraints excluded: chain A residue 1239 THR Chi-restraints excluded: chain A residue 1243 LEU Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1312 ASN Chi-restraints excluded: chain A residue 1356 ASP Chi-restraints excluded: chain A residue 1361 ASP Chi-restraints excluded: chain A residue 1457 LEU Chi-restraints excluded: chain A residue 1499 LEU Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1794 ASP Chi-restraints excluded: chain A residue 1797 ILE Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1877 LEU Chi-restraints excluded: chain A residue 1923 MET Chi-restraints excluded: chain N residue 70 VAL Chi-restraints excluded: chain N residue 82 ASP Chi-restraints excluded: chain N residue 106 GLN Chi-restraints excluded: chain N residue 112 LEU Chi-restraints excluded: chain N residue 149 LEU Chi-restraints excluded: chain N residue 176 LEU Chi-restraints excluded: chain N residue 181 LEU Chi-restraints excluded: chain N residue 233 CYS Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain N residue 297 VAL Chi-restraints excluded: chain N residue 365 LEU Chi-restraints excluded: chain N residue 387 LEU Chi-restraints excluded: chain N residue 391 VAL Chi-restraints excluded: chain N residue 447 ASP Chi-restraints excluded: chain N residue 513 ASP Chi-restraints excluded: chain N residue 515 PHE Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 HIS Chi-restraints excluded: chain N residue 555 HIS Chi-restraints excluded: chain N residue 563 ASP Chi-restraints excluded: chain N residue 685 VAL Chi-restraints excluded: chain I residue 18 GLN Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 70 CYS Chi-restraints excluded: chain I residue 86 ASP Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 107 GLU Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain I residue 158 GLU Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 317 LEU Chi-restraints excluded: chain I residue 335 GLN Chi-restraints excluded: chain I residue 346 LYS Chi-restraints excluded: chain I residue 414 PHE Chi-restraints excluded: chain I residue 443 LYS Chi-restraints excluded: chain I residue 455 HIS Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 588 PHE Chi-restraints excluded: chain I residue 600 ILE Chi-restraints excluded: chain I residue 686 THR Chi-restraints excluded: chain I residue 705 MET Chi-restraints excluded: chain I residue 717 MET Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 100 MET Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 138 HIS Chi-restraints excluded: chain O residue 159 GLN Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 245 LYS Chi-restraints excluded: chain O residue 249 ASP Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 356 ASP Chi-restraints excluded: chain O residue 359 VAL Chi-restraints excluded: chain O residue 363 HIS Chi-restraints excluded: chain O residue 364 SER Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 586 SER Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 175 MET Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 211 LYS Chi-restraints excluded: chain K residue 239 GLU Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 329 LEU Chi-restraints excluded: chain K residue 407 GLU Chi-restraints excluded: chain K residue 459 LYS Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 16 ASP Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 106 THR Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 89 GLU Chi-restraints excluded: chain J residue 115 CYS Chi-restraints excluded: chain J residue 565 ASN Chi-restraints excluded: chain J residue 618 ASP Chi-restraints excluded: chain P residue 70 GLN Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 468 GLU Chi-restraints excluded: chain P residue 483 GLU Chi-restraints excluded: chain P residue 523 SER Chi-restraints excluded: chain P residue 556 SER Chi-restraints excluded: chain P residue 636 ASN Chi-restraints excluded: chain P residue 724 GLN Chi-restraints excluded: chain P residue 726 LEU Chi-restraints excluded: chain P residue 748 LYS Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 128 ILE Chi-restraints excluded: chain Q residue 162 TYR Chi-restraints excluded: chain Q residue 179 GLN Chi-restraints excluded: chain Q residue 190 LEU Chi-restraints excluded: chain Q residue 253 LEU Chi-restraints excluded: chain Q residue 346 VAL Chi-restraints excluded: chain Q residue 438 GLU Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 156 ILE Chi-restraints excluded: chain Y residue 185 GLU Chi-restraints excluded: chain Y residue 203 LEU Chi-restraints excluded: chain Y residue 207 LEU Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 309 ASP Chi-restraints excluded: chain Y residue 314 LEU Chi-restraints excluded: chain Y residue 337 GLN Chi-restraints excluded: chain Y residue 389 VAL Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 446 LEU Chi-restraints excluded: chain Y residue 474 ASP Chi-restraints excluded: chain Y residue 510 VAL Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain U residue 29 LEU Chi-restraints excluded: chain U residue 58 LEU Chi-restraints excluded: chain U residue 80 ASP Chi-restraints excluded: chain U residue 160 LYS Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 210 CYS Chi-restraints excluded: chain U residue 211 ASN Chi-restraints excluded: chain U residue 280 ASP Chi-restraints excluded: chain U residue 283 LEU Chi-restraints excluded: chain U residue 312 MET Chi-restraints excluded: chain U residue 369 THR Chi-restraints excluded: chain U residue 428 LEU Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 134 THR Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 213 ILE Chi-restraints excluded: chain V residue 215 ASP Chi-restraints excluded: chain V residue 219 LEU Chi-restraints excluded: chain V residue 248 LEU Chi-restraints excluded: chain V residue 260 SER Chi-restraints excluded: chain V residue 408 THR Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 445 LYS Chi-restraints excluded: chain V residue 450 VAL Chi-restraints excluded: chain Z residue 55 LEU Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 177 ASN Chi-restraints excluded: chain Z residue 394 ILE Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 161 LEU Chi-restraints excluded: chain R residue 174 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 190 LEU Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 232 VAL Chi-restraints excluded: chain R residue 243 LEU Chi-restraints excluded: chain R residue 341 ASN Chi-restraints excluded: chain R residue 459 VAL Chi-restraints excluded: chain C residue 57 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 883 random chunks: chunk 710 optimal weight: 4.9990 chunk 484 optimal weight: 5.9990 chunk 12 optimal weight: 2.9990 chunk 635 optimal weight: 5.9990 chunk 352 optimal weight: 2.9990 chunk 728 optimal weight: 40.0000 chunk 589 optimal weight: 4.9990 chunk 1 optimal weight: 4.9990 chunk 435 optimal weight: 2.9990 chunk 766 optimal weight: 2.9990 chunk 215 optimal weight: 9.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 60 GLN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 805 HIS A1165 HIS ** A1182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1869 HIS N 97 GLN N 229 GLN ** N 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 609 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 237 GLN O 254 HIS O 261 ASN O 412 HIS ** O 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 695 ASN O 753 ASN ** S 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 359 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 16 GLN K 279 ASN P 14 GLN ** P 665 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 264 HIS Y 337 GLN Y 395 HIS ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 322 ASN U 431 ASN V 339 ASN V 477 HIS ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 410 HIS ** R 423 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7562 moved from start: 0.3108 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.138 72949 Z= 0.511 Angle : 0.758 15.263 98731 Z= 0.393 Chirality : 0.049 0.237 10986 Planarity : 0.005 0.073 12592 Dihedral : 4.772 44.004 9723 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 17.02 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.23 % Favored : 95.75 % Rotamer: Outliers : 4.96 % Allowed : 21.77 % Favored : 73.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.09), residues: 8819 helix: 0.89 (0.07), residues: 5631 sheet: -0.47 (0.21), residues: 605 loop : -1.39 (0.12), residues: 2583 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP Z 239 HIS 0.014 0.002 HIS O 370 PHE 0.043 0.003 PHE Z 332 TYR 0.033 0.002 TYR V 87 ARG 0.010 0.001 ARG A1279 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2761 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 2377 time to evaluate : 6.018 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: L 86 ASP cc_start: 0.8313 (m-30) cc_final: 0.7974 (m-30) REVERT: L 94 ILE cc_start: 0.8014 (OUTLIER) cc_final: 0.7710 (pt) REVERT: D 30 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8154 (tt) REVERT: D 33 GLN cc_start: 0.8062 (mt0) cc_final: 0.7768 (mt0) REVERT: D 34 GLU cc_start: 0.8051 (OUTLIER) cc_final: 0.7784 (mt-10) REVERT: D 42 GLN cc_start: 0.8568 (mm-40) cc_final: 0.8355 (mt0) REVERT: A 161 MET cc_start: 0.8462 (mmt) cc_final: 0.8165 (mpp) REVERT: A 172 SER cc_start: 0.8590 (t) cc_final: 0.8294 (p) REVERT: A 188 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.8194 (mp) REVERT: A 190 GLU cc_start: 0.7498 (OUTLIER) cc_final: 0.6932 (mm-30) REVERT: A 210 MET cc_start: 0.7399 (mtt) cc_final: 0.7108 (mmm) REVERT: A 504 VAL cc_start: 0.8638 (t) cc_final: 0.8351 (m) REVERT: A 639 VAL cc_start: 0.8542 (p) cc_final: 0.8290 (t) REVERT: A 844 ILE cc_start: 0.8351 (tt) cc_final: 0.8023 (tt) REVERT: A 869 ARG cc_start: 0.7638 (ttm-80) cc_final: 0.6940 (mtt180) REVERT: A 972 GLU cc_start: 0.7551 (mp0) cc_final: 0.7283 (mp0) REVERT: A 1018 ASP cc_start: 0.7369 (p0) cc_final: 0.6926 (p0) REVERT: A 1050 ASN cc_start: 0.8155 (t0) cc_final: 0.7955 (t0) REVERT: A 1065 GLU cc_start: 0.7680 (tp30) cc_final: 0.7339 (tp30) REVERT: A 1285 MET cc_start: 0.8365 (mmt) cc_final: 0.8035 (mmt) REVERT: A 1286 GLU cc_start: 0.7695 (mp0) cc_final: 0.7187 (mp0) REVERT: A 1312 ASN cc_start: 0.8008 (OUTLIER) cc_final: 0.7754 (p0) REVERT: A 1316 MET cc_start: 0.8303 (mtt) cc_final: 0.8092 (mtp) REVERT: A 1356 ASP cc_start: 0.6689 (t70) cc_final: 0.6183 (t70) REVERT: A 1393 MET cc_start: 0.8037 (OUTLIER) cc_final: 0.7272 (tmm) REVERT: A 1493 LYS cc_start: 0.8384 (mmmm) cc_final: 0.7993 (mttm) REVERT: A 1527 MET cc_start: 0.8183 (mmm) cc_final: 0.7570 (mmm) REVERT: A 1644 TYR cc_start: 0.8326 (p90) cc_final: 0.8068 (p90) REVERT: A 1711 ASP cc_start: 0.7383 (p0) cc_final: 0.6845 (p0) REVERT: A 1752 GLU cc_start: 0.8013 (tp30) cc_final: 0.7625 (tp30) REVERT: A 1756 LYS cc_start: 0.8445 (tppt) cc_final: 0.8192 (tppt) REVERT: A 1775 LEU cc_start: 0.7678 (tp) cc_final: 0.7407 (tt) REVERT: A 1923 MET cc_start: 0.6349 (OUTLIER) cc_final: 0.6147 (ttm) REVERT: N 84 GLN cc_start: 0.7260 (mt0) cc_final: 0.6850 (mt0) REVERT: N 131 LEU cc_start: 0.8616 (tp) cc_final: 0.8244 (tp) REVERT: N 186 GLN cc_start: 0.8065 (mm110) cc_final: 0.7074 (tp-100) REVERT: N 206 ARG cc_start: 0.7350 (ttp80) cc_final: 0.7012 (ttp80) REVERT: N 210 ARG cc_start: 0.7814 (ttp80) cc_final: 0.6851 (ttp80) REVERT: N 235 GLN cc_start: 0.7685 (pm20) cc_final: 0.7447 (pm20) REVERT: N 242 GLN cc_start: 0.7681 (mm-40) cc_final: 0.7026 (mm-40) REVERT: N 286 LEU cc_start: 0.7550 (mp) cc_final: 0.7329 (mp) REVERT: N 294 GLU cc_start: 0.8207 (mm-30) cc_final: 0.7767 (mm-30) REVERT: N 319 ASN cc_start: 0.7864 (t0) cc_final: 0.7592 (t0) REVERT: N 323 ARG cc_start: 0.7648 (mtm110) cc_final: 0.7207 (ttt90) REVERT: N 359 GLU cc_start: 0.7524 (mm-30) cc_final: 0.7175 (mm-30) REVERT: N 379 LYS cc_start: 0.8464 (mmmm) cc_final: 0.8251 (mmmm) REVERT: N 384 THR cc_start: 0.8360 (t) cc_final: 0.8115 (t) REVERT: N 400 TYR cc_start: 0.8182 (t80) cc_final: 0.7926 (t80) REVERT: N 425 ARG cc_start: 0.8289 (mtp85) cc_final: 0.7812 (mtp85) REVERT: N 437 GLN cc_start: 0.7564 (mm-40) cc_final: 0.7305 (mm-40) REVERT: N 497 ARG cc_start: 0.8297 (mtt90) cc_final: 0.7401 (mtt180) REVERT: N 506 VAL cc_start: 0.8879 (p) cc_final: 0.8678 (m) REVERT: N 511 SER cc_start: 0.7391 (t) cc_final: 0.7032 (t) REVERT: N 512 LYS cc_start: 0.8477 (tttt) cc_final: 0.8111 (tttt) REVERT: N 529 HIS cc_start: 0.6968 (OUTLIER) cc_final: 0.6704 (t-90) REVERT: N 538 GLU cc_start: 0.7563 (tp30) cc_final: 0.6702 (tp30) REVERT: N 543 GLU cc_start: 0.7563 (pp20) cc_final: 0.6992 (pp20) REVERT: N 641 LEU cc_start: 0.7120 (OUTLIER) cc_final: 0.6778 (tp) REVERT: I 12 ARG cc_start: 0.7481 (tpp80) cc_final: 0.7050 (ttp-170) REVERT: I 31 LYS cc_start: 0.7772 (mtpp) cc_final: 0.7468 (ttmm) REVERT: I 34 LEU cc_start: 0.6957 (pp) cc_final: 0.6704 (mt) REVERT: I 68 VAL cc_start: 0.8640 (OUTLIER) cc_final: 0.8414 (m) REVERT: I 95 VAL cc_start: 0.8911 (m) cc_final: 0.8621 (p) REVERT: I 96 GLU cc_start: 0.7800 (tp30) cc_final: 0.7384 (tp30) REVERT: I 154 LYS cc_start: 0.7976 (tppp) cc_final: 0.7430 (tppp) REVERT: I 158 GLU cc_start: 0.7598 (OUTLIER) cc_final: 0.7077 (mp0) REVERT: I 162 ASP cc_start: 0.7671 (p0) cc_final: 0.7330 (p0) REVERT: I 163 GLU cc_start: 0.7802 (pp20) cc_final: 0.7351 (pp20) REVERT: I 281 MET cc_start: 0.6408 (tpt) cc_final: 0.5774 (tpt) REVERT: I 285 SER cc_start: 0.7138 (t) cc_final: 0.6567 (p) REVERT: I 302 ASP cc_start: 0.8232 (t0) cc_final: 0.7926 (t0) REVERT: I 303 GLU cc_start: 0.7635 (tt0) cc_final: 0.7168 (tt0) REVERT: I 332 LYS cc_start: 0.8075 (pptt) cc_final: 0.7772 (pptt) REVERT: I 419 ARG cc_start: 0.8113 (mtp-110) cc_final: 0.7795 (ttp-170) REVERT: I 420 TRP cc_start: 0.8686 (t60) cc_final: 0.8142 (t60) REVERT: I 423 VAL cc_start: 0.8853 (p) cc_final: 0.8554 (t) REVERT: I 526 LYS cc_start: 0.8663 (ttmt) cc_final: 0.8281 (ttpp) REVERT: I 642 GLN cc_start: 0.8019 (tt0) cc_final: 0.7700 (tt0) REVERT: I 729 LYS cc_start: 0.8219 (mptt) cc_final: 0.7753 (mptt) REVERT: O 62 GLN cc_start: 0.7386 (mt0) cc_final: 0.7081 (mp10) REVERT: O 94 GLN cc_start: 0.8188 (tp40) cc_final: 0.7761 (tm-30) REVERT: O 118 SER cc_start: 0.8624 (t) cc_final: 0.8375 (t) REVERT: O 135 PHE cc_start: 0.8614 (t80) cc_final: 0.8321 (t80) REVERT: O 138 HIS cc_start: 0.8604 (OUTLIER) cc_final: 0.8391 (m170) REVERT: O 238 LYS cc_start: 0.8044 (mmtp) cc_final: 0.7818 (mmmm) REVERT: O 240 LEU cc_start: 0.8526 (mt) cc_final: 0.8266 (mp) REVERT: O 293 GLU cc_start: 0.7348 (tt0) cc_final: 0.6969 (tt0) REVERT: O 334 SER cc_start: 0.8439 (m) cc_final: 0.7926 (t) REVERT: O 367 LYS cc_start: 0.8686 (tptt) cc_final: 0.8386 (mmmm) REVERT: O 406 ASP cc_start: 0.7561 (m-30) cc_final: 0.7320 (m-30) REVERT: O 437 MET cc_start: 0.8401 (mmm) cc_final: 0.7978 (mpp) REVERT: O 466 PHE cc_start: 0.8225 (m-80) cc_final: 0.7815 (m-80) REVERT: O 475 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7678 (mt-10) REVERT: O 532 VAL cc_start: 0.9194 (OUTLIER) cc_final: 0.8963 (t) REVERT: O 593 ARG cc_start: 0.8024 (mtp180) cc_final: 0.7822 (mtp180) REVERT: O 646 MET cc_start: 0.7361 (ppp) cc_final: 0.6944 (ppp) REVERT: O 683 LYS cc_start: 0.8245 (ttmt) cc_final: 0.8042 (ttmm) REVERT: O 736 LEU cc_start: 0.8300 (mt) cc_final: 0.7836 (mp) REVERT: O 739 GLN cc_start: 0.7448 (mt0) cc_final: 0.7146 (mt0) REVERT: S 120 ASN cc_start: 0.7250 (t0) cc_final: 0.6790 (t0) REVERT: S 367 LYS cc_start: 0.8434 (mmtt) cc_final: 0.8012 (mmtt) REVERT: S 414 HIS cc_start: 0.7009 (OUTLIER) cc_final: 0.6475 (p90) REVERT: S 438 LYS cc_start: 0.7962 (mmmt) cc_final: 0.7530 (mmmt) REVERT: S 442 LYS cc_start: 0.7995 (pptt) cc_final: 0.7596 (pptt) REVERT: K 9 ARG cc_start: 0.8459 (ttm-80) cc_final: 0.8258 (tpp80) REVERT: K 66 ASP cc_start: 0.7754 (p0) cc_final: 0.7409 (p0) REVERT: K 73 ARG cc_start: 0.8016 (ttm110) cc_final: 0.7789 (ttp-110) REVERT: K 88 GLN cc_start: 0.7737 (tm-30) cc_final: 0.6986 (tm-30) REVERT: K 129 LYS cc_start: 0.8376 (mmtp) cc_final: 0.8155 (mmtp) REVERT: K 135 LEU cc_start: 0.8426 (OUTLIER) cc_final: 0.8220 (tp) REVERT: K 198 GLN cc_start: 0.8261 (mt0) cc_final: 0.8045 (mt0) REVERT: K 202 ARG cc_start: 0.8082 (ttm170) cc_final: 0.7728 (ttm170) REVERT: K 211 LYS cc_start: 0.8392 (OUTLIER) cc_final: 0.8149 (mmtp) REVERT: K 217 GLU cc_start: 0.7377 (mt-10) cc_final: 0.7045 (mt-10) REVERT: K 279 ASN cc_start: 0.7627 (t0) cc_final: 0.7388 (t0) REVERT: K 283 GLU cc_start: 0.8309 (tt0) cc_final: 0.7786 (mt-10) REVERT: K 311 MET cc_start: 0.8179 (OUTLIER) cc_final: 0.7890 (ttp) REVERT: K 331 LYS cc_start: 0.8507 (pttt) cc_final: 0.8271 (ptmm) REVERT: K 470 GLN cc_start: 0.8534 (mt0) cc_final: 0.8314 (mt0) REVERT: K 500 ASP cc_start: 0.8313 (OUTLIER) cc_final: 0.7888 (m-30) REVERT: M 20 ARG cc_start: 0.8647 (ttm-80) cc_final: 0.8386 (ttm170) REVERT: H 79 MET cc_start: 0.7908 (mmm) cc_final: 0.7551 (mmt) REVERT: H 102 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8478 (mt) REVERT: J 6 GLU cc_start: 0.7848 (pm20) cc_final: 0.7375 (pm20) REVERT: J 13 TRP cc_start: 0.7647 (m100) cc_final: 0.7236 (m100) REVERT: J 27 LEU cc_start: 0.8591 (OUTLIER) cc_final: 0.8346 (tp) REVERT: J 29 GLU cc_start: 0.7355 (pt0) cc_final: 0.7054 (mt-10) REVERT: J 42 PHE cc_start: 0.8802 (t80) cc_final: 0.8490 (t80) REVERT: J 130 ARG cc_start: 0.7801 (mtt180) cc_final: 0.7511 (mtt180) REVERT: J 493 SER cc_start: 0.8450 (p) cc_final: 0.8079 (t) REVERT: J 519 GLU cc_start: 0.7743 (pp20) cc_final: 0.7439 (tm-30) REVERT: J 618 ASP cc_start: 0.7594 (OUTLIER) cc_final: 0.7344 (p0) REVERT: J 686 GLU cc_start: 0.6831 (tm-30) cc_final: 0.6405 (tp30) REVERT: J 720 LYS cc_start: 0.8483 (ttmm) cc_final: 0.8242 (ttmm) REVERT: J 732 ILE cc_start: 0.8012 (mm) cc_final: 0.7716 (mm) REVERT: P 14 GLN cc_start: 0.7394 (mt0) cc_final: 0.7121 (mt0) REVERT: P 38 GLU cc_start: 0.8303 (mt-10) cc_final: 0.7966 (tt0) REVERT: P 460 GLU cc_start: 0.7101 (tp30) cc_final: 0.6482 (tp30) REVERT: P 465 LEU cc_start: 0.8222 (tp) cc_final: 0.7928 (tp) REVERT: P 468 GLU cc_start: 0.7193 (mp0) cc_final: 0.6752 (mp0) REVERT: P 493 SER cc_start: 0.7880 (p) cc_final: 0.7539 (t) REVERT: P 511 GLU cc_start: 0.6960 (mm-30) cc_final: 0.6755 (mp0) REVERT: P 529 GLU cc_start: 0.7279 (tt0) cc_final: 0.6945 (tt0) REVERT: P 544 TRP cc_start: 0.8049 (t60) cc_final: 0.7442 (t60) REVERT: P 568 GLU cc_start: 0.7419 (mp0) cc_final: 0.7207 (mp0) REVERT: P 610 GLU cc_start: 0.7273 (mm-30) cc_final: 0.7049 (mm-30) REVERT: P 652 SER cc_start: 0.8635 (m) cc_final: 0.8372 (p) REVERT: P 698 ILE cc_start: 0.8772 (OUTLIER) cc_final: 0.8523 (mt) REVERT: P 713 LEU cc_start: 0.8362 (mt) cc_final: 0.8077 (mt) REVERT: P 718 LYS cc_start: 0.7500 (mmmm) cc_final: 0.7179 (mmmm) REVERT: P 729 LEU cc_start: 0.8585 (tp) cc_final: 0.8292 (tt) REVERT: P 765 ASP cc_start: 0.7777 (t0) cc_final: 0.7449 (t0) REVERT: Q 12 GLN cc_start: 0.7374 (tm130) cc_final: 0.6695 (tm130) REVERT: Q 20 GLN cc_start: 0.7621 (mm-40) cc_final: 0.7405 (mm110) REVERT: Q 88 GLN cc_start: 0.8020 (mt0) cc_final: 0.7704 (mt0) REVERT: Q 129 LYS cc_start: 0.8794 (mmtp) cc_final: 0.8498 (mmtm) REVERT: Q 146 ARG cc_start: 0.7857 (ptp90) cc_final: 0.7538 (mtm-85) REVERT: Q 152 SER cc_start: 0.8471 (m) cc_final: 0.8046 (t) REVERT: Q 155 GLU cc_start: 0.7360 (tp30) cc_final: 0.6877 (tp30) REVERT: Q 168 ASP cc_start: 0.7755 (t70) cc_final: 0.7544 (t0) REVERT: Q 294 LEU cc_start: 0.8603 (mp) cc_final: 0.8345 (mt) REVERT: Q 377 GLU cc_start: 0.8307 (mm-30) cc_final: 0.7889 (mm-30) REVERT: Q 422 GLU cc_start: 0.7687 (tt0) cc_final: 0.7467 (tt0) REVERT: Q 445 GLU cc_start: 0.7664 (pp20) cc_final: 0.7053 (tm-30) REVERT: Q 508 LEU cc_start: 0.8390 (mt) cc_final: 0.8178 (mp) REVERT: Q 525 MET cc_start: 0.8380 (mmp) cc_final: 0.8037 (mmm) REVERT: Q 533 TYR cc_start: 0.6910 (m-10) cc_final: 0.6694 (m-10) REVERT: Y 79 LEU cc_start: 0.8324 (OUTLIER) cc_final: 0.8040 (tt) REVERT: Y 99 LYS cc_start: 0.7958 (mptt) cc_final: 0.7697 (mptt) REVERT: Y 148 MET cc_start: 0.7365 (ppp) cc_final: 0.6893 (ppp) REVERT: Y 149 LEU cc_start: 0.7546 (mt) cc_final: 0.7314 (mt) REVERT: Y 172 ASN cc_start: 0.6531 (t0) cc_final: 0.6144 (t0) REVERT: Y 207 LEU cc_start: 0.8393 (OUTLIER) cc_final: 0.7825 (mp) REVERT: Y 344 VAL cc_start: 0.8256 (m) cc_final: 0.8009 (t) REVERT: Y 345 SER cc_start: 0.8124 (m) cc_final: 0.7863 (t) REVERT: Y 465 LEU cc_start: 0.7764 (mt) cc_final: 0.7429 (tp) REVERT: Y 484 GLU cc_start: 0.7550 (tp30) cc_final: 0.7278 (tp30) REVERT: Y 488 ARG cc_start: 0.7096 (mtt-85) cc_final: 0.6624 (mtt180) REVERT: Y 519 LEU cc_start: 0.8166 (mt) cc_final: 0.7910 (mm) REVERT: Y 531 GLN cc_start: 0.8192 (mm-40) cc_final: 0.7949 (mm110) REVERT: Y 547 GLU cc_start: 0.7610 (pt0) cc_final: 0.7233 (pt0) REVERT: U 79 GLU cc_start: 0.7489 (OUTLIER) cc_final: 0.7215 (pp20) REVERT: U 219 LEU cc_start: 0.8801 (tt) cc_final: 0.8586 (tt) REVERT: U 312 MET cc_start: 0.8063 (OUTLIER) cc_final: 0.7171 (mtm) REVERT: U 323 LEU cc_start: 0.8270 (mm) cc_final: 0.8044 (mt) REVERT: U 329 TYR cc_start: 0.8813 (m-80) cc_final: 0.8335 (m-80) REVERT: U 403 TYR cc_start: 0.7991 (t80) cc_final: 0.7784 (t80) REVERT: U 496 ASP cc_start: 0.7389 (m-30) cc_final: 0.7001 (m-30) REVERT: V 57 GLU cc_start: 0.7100 (tp30) cc_final: 0.6795 (tp30) REVERT: V 173 TYR cc_start: 0.8156 (t80) cc_final: 0.7814 (t80) REVERT: V 228 TRP cc_start: 0.8278 (p-90) cc_final: 0.7945 (p-90) REVERT: V 240 GLU cc_start: 0.7485 (tp30) cc_final: 0.7207 (tm-30) REVERT: V 241 LEU cc_start: 0.8533 (mt) cc_final: 0.8215 (mt) REVERT: V 249 GLN cc_start: 0.8125 (tm-30) cc_final: 0.7820 (tm-30) REVERT: V 250 LYS cc_start: 0.8477 (mmtm) cc_final: 0.7990 (mmmm) REVERT: V 273 TYR cc_start: 0.8409 (m-80) cc_final: 0.8188 (m-80) REVERT: V 279 ILE cc_start: 0.8644 (mm) cc_final: 0.8426 (mm) REVERT: V 284 SER cc_start: 0.8227 (p) cc_final: 0.7942 (m) REVERT: V 288 GLU cc_start: 0.7750 (tm-30) cc_final: 0.7465 (tm-30) REVERT: V 293 ASP cc_start: 0.7697 (t0) cc_final: 0.7363 (t70) REVERT: V 328 LYS cc_start: 0.8371 (mttt) cc_final: 0.8076 (mtpt) REVERT: V 345 SER cc_start: 0.9073 (m) cc_final: 0.8834 (t) REVERT: V 397 ARG cc_start: 0.7208 (ptt90) cc_final: 0.6769 (ptt90) REVERT: V 417 TYR cc_start: 0.8799 (OUTLIER) cc_final: 0.7931 (m-80) REVERT: V 432 ASP cc_start: 0.7781 (p0) cc_final: 0.6606 (p0) REVERT: V 435 MET cc_start: 0.7982 (mpp) cc_final: 0.7322 (mpp) REVERT: V 441 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7840 (mm-30) REVERT: V 447 ASN cc_start: 0.8000 (t0) cc_final: 0.7732 (t0) REVERT: Z 99 LYS cc_start: 0.7901 (mmtp) cc_final: 0.7409 (mmtm) REVERT: Z 156 ILE cc_start: 0.7968 (pt) cc_final: 0.7663 (mt) REVERT: Z 185 GLU cc_start: 0.6060 (pm20) cc_final: 0.5838 (pm20) REVERT: Z 194 GLU cc_start: 0.6899 (mm-30) cc_final: 0.6596 (mm-30) REVERT: Z 224 MET cc_start: 0.6124 (ppp) cc_final: 0.5857 (ppp) REVERT: Z 330 ARG cc_start: 0.7106 (OUTLIER) cc_final: 0.6880 (ttm110) REVERT: Z 366 ILE cc_start: 0.8142 (tp) cc_final: 0.7894 (tp) REVERT: Z 374 GLN cc_start: 0.7289 (tp40) cc_final: 0.6806 (tp40) REVERT: Z 393 ILE cc_start: 0.8093 (tp) cc_final: 0.7601 (tp) REVERT: Z 431 ASN cc_start: 0.7410 (t0) cc_final: 0.6829 (t0) REVERT: Z 453 GLU cc_start: 0.6197 (mp0) cc_final: 0.5972 (mp0) REVERT: R 43 LYS cc_start: 0.8443 (mmtt) cc_final: 0.8183 (mmtt) REVERT: R 189 TYR cc_start: 0.5835 (OUTLIER) cc_final: 0.4658 (t80) REVERT: R 191 ASN cc_start: 0.5668 (m110) cc_final: 0.5249 (m110) REVERT: R 194 ASP cc_start: 0.5886 (t0) cc_final: 0.5582 (t0) REVERT: R 199 ASN cc_start: 0.7261 (m110) cc_final: 0.6803 (t0) REVERT: R 254 GLN cc_start: 0.7119 (mt0) cc_final: 0.6722 (mt0) REVERT: R 283 GLN cc_start: 0.6206 (OUTLIER) cc_final: 0.5934 (tt0) REVERT: R 294 LEU cc_start: 0.6928 (mt) cc_final: 0.6413 (mp) REVERT: R 335 ASN cc_start: 0.6805 (OUTLIER) cc_final: 0.6378 (m-40) REVERT: R 349 GLN cc_start: 0.6085 (mm-40) cc_final: 0.5759 (tm-30) REVERT: R 385 TRP cc_start: 0.6215 (m100) cc_final: 0.5983 (m100) REVERT: R 394 GLN cc_start: 0.6292 (tt0) cc_final: 0.6039 (tt0) REVERT: R 413 GLU cc_start: 0.6043 (pp20) cc_final: 0.5394 (pp20) REVERT: R 416 SER cc_start: 0.6048 (m) cc_final: 0.5390 (p) REVERT: R 445 ARG cc_start: 0.5825 (ptt180) cc_final: 0.4761 (ptt90) REVERT: R 470 TRP cc_start: 0.7280 (m100) cc_final: 0.6339 (m100) REVERT: C 28 MET cc_start: 0.5895 (mmm) cc_final: 0.5370 (tmm) REVERT: C 75 MET cc_start: 0.6345 (tmm) cc_final: 0.5525 (pmm) outliers start: 384 outliers final: 240 residues processed: 2556 average time/residue: 0.7048 time to fit residues: 3003.0054 Evaluate side-chains 2535 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 2263 time to evaluate : 6.106 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 15 THR Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain D residue 30 LEU Chi-restraints excluded: chain D residue 34 GLU Chi-restraints excluded: chain A residue 35 LEU Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 190 GLU Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 252 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 471 VAL Chi-restraints excluded: chain A residue 474 ILE Chi-restraints excluded: chain A residue 501 THR Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 584 ILE Chi-restraints excluded: chain A residue 597 LEU Chi-restraints excluded: chain A residue 667 MET Chi-restraints excluded: chain A residue 673 ASP Chi-restraints excluded: chain A residue 791 VAL Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 930 LEU Chi-restraints excluded: chain A residue 951 ILE Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1063 ILE Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1199 LYS Chi-restraints excluded: chain A residue 1239 THR Chi-restraints excluded: chain A residue 1243 LEU Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1289 THR Chi-restraints excluded: chain A residue 1312 ASN Chi-restraints excluded: chain A residue 1392 THR Chi-restraints excluded: chain A residue 1393 MET Chi-restraints excluded: chain A residue 1441 LEU Chi-restraints excluded: chain A residue 1472 LEU Chi-restraints excluded: chain A residue 1499 LEU Chi-restraints excluded: chain A residue 1505 SER Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1797 ILE Chi-restraints excluded: chain A residue 1833 HIS Chi-restraints excluded: chain A residue 1842 SER Chi-restraints excluded: chain A residue 1877 LEU Chi-restraints excluded: chain A residue 1880 SER Chi-restraints excluded: chain A residue 1923 MET Chi-restraints excluded: chain A residue 1925 VAL Chi-restraints excluded: chain N residue 70 VAL Chi-restraints excluded: chain N residue 82 ASP Chi-restraints excluded: chain N residue 98 CYS Chi-restraints excluded: chain N residue 106 GLN Chi-restraints excluded: chain N residue 109 LEU Chi-restraints excluded: chain N residue 112 LEU Chi-restraints excluded: chain N residue 149 LEU Chi-restraints excluded: chain N residue 161 LEU Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 173 ILE Chi-restraints excluded: chain N residue 181 LEU Chi-restraints excluded: chain N residue 233 CYS Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain N residue 297 VAL Chi-restraints excluded: chain N residue 365 LEU Chi-restraints excluded: chain N residue 387 LEU Chi-restraints excluded: chain N residue 396 ILE Chi-restraints excluded: chain N residue 436 ARG Chi-restraints excluded: chain N residue 447 ASP Chi-restraints excluded: chain N residue 488 ASP Chi-restraints excluded: chain N residue 514 LEU Chi-restraints excluded: chain N residue 515 PHE Chi-restraints excluded: chain N residue 523 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 HIS Chi-restraints excluded: chain N residue 555 HIS Chi-restraints excluded: chain N residue 563 ASP Chi-restraints excluded: chain N residue 619 LEU Chi-restraints excluded: chain N residue 641 LEU Chi-restraints excluded: chain N residue 685 VAL Chi-restraints excluded: chain I residue 40 THR Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 70 CYS Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 136 ASN Chi-restraints excluded: chain I residue 158 GLU Chi-restraints excluded: chain I residue 199 THR Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 215 LYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 251 MET Chi-restraints excluded: chain I residue 317 LEU Chi-restraints excluded: chain I residue 319 THR Chi-restraints excluded: chain I residue 323 ASN Chi-restraints excluded: chain I residue 335 GLN Chi-restraints excluded: chain I residue 377 GLU Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 441 THR Chi-restraints excluded: chain I residue 443 LYS Chi-restraints excluded: chain I residue 455 HIS Chi-restraints excluded: chain I residue 505 SER Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 600 ILE Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 686 THR Chi-restraints excluded: chain I residue 705 MET Chi-restraints excluded: chain I residue 717 MET Chi-restraints excluded: chain O residue 11 ASN Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 47 THR Chi-restraints excluded: chain O residue 99 LEU Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 138 HIS Chi-restraints excluded: chain O residue 159 GLN Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 245 LYS Chi-restraints excluded: chain O residue 249 ASP Chi-restraints excluded: chain O residue 287 GLU Chi-restraints excluded: chain O residue 356 ASP Chi-restraints excluded: chain O residue 363 HIS Chi-restraints excluded: chain O residue 364 SER Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 532 VAL Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 577 THR Chi-restraints excluded: chain O residue 586 SER Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 667 VAL Chi-restraints excluded: chain O residue 694 LEU Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 135 LEU Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 175 MET Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 211 LYS Chi-restraints excluded: chain K residue 232 ASP Chi-restraints excluded: chain K residue 239 GLU Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 365 LYS Chi-restraints excluded: chain K residue 407 GLU Chi-restraints excluded: chain K residue 440 THR Chi-restraints excluded: chain K residue 441 VAL Chi-restraints excluded: chain K residue 473 VAL Chi-restraints excluded: chain K residue 500 ASP Chi-restraints excluded: chain K residue 549 VAL Chi-restraints excluded: chain G residue 16 ILE Chi-restraints excluded: chain G residue 22 ILE Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain W residue 4 ARG Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 16 ASP Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 106 THR Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 104 ASP Chi-restraints excluded: chain J residue 115 CYS Chi-restraints excluded: chain J residue 565 ASN Chi-restraints excluded: chain J residue 596 VAL Chi-restraints excluded: chain J residue 618 ASP Chi-restraints excluded: chain J residue 696 ILE Chi-restraints excluded: chain J residue 736 GLU Chi-restraints excluded: chain P residue 70 GLN Chi-restraints excluded: chain P residue 106 ILE Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 483 GLU Chi-restraints excluded: chain P residue 488 LEU Chi-restraints excluded: chain P residue 503 CYS Chi-restraints excluded: chain P residue 517 GLN Chi-restraints excluded: chain P residue 523 SER Chi-restraints excluded: chain P residue 556 SER Chi-restraints excluded: chain P residue 636 ASN Chi-restraints excluded: chain P residue 690 ASP Chi-restraints excluded: chain P residue 698 ILE Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 90 LEU Chi-restraints excluded: chain Q residue 128 ILE Chi-restraints excluded: chain Q residue 143 LEU Chi-restraints excluded: chain Q residue 144 ASP Chi-restraints excluded: chain Q residue 179 GLN Chi-restraints excluded: chain Q residue 190 LEU Chi-restraints excluded: chain Q residue 194 CYS Chi-restraints excluded: chain Q residue 253 LEU Chi-restraints excluded: chain Q residue 438 GLU Chi-restraints excluded: chain Q residue 454 VAL Chi-restraints excluded: chain Q residue 458 LEU Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 207 LEU Chi-restraints excluded: chain Y residue 219 VAL Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 309 ASP Chi-restraints excluded: chain Y residue 314 LEU Chi-restraints excluded: chain Y residue 396 PHE Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 446 LEU Chi-restraints excluded: chain Y residue 467 LYS Chi-restraints excluded: chain Y residue 479 VAL Chi-restraints excluded: chain Y residue 485 LEU Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain U residue 29 LEU Chi-restraints excluded: chain U residue 58 LEU Chi-restraints excluded: chain U residue 79 GLU Chi-restraints excluded: chain U residue 80 ASP Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 280 ASP Chi-restraints excluded: chain U residue 283 LEU Chi-restraints excluded: chain U residue 312 MET Chi-restraints excluded: chain U residue 369 THR Chi-restraints excluded: chain U residue 381 THR Chi-restraints excluded: chain U residue 428 LEU Chi-restraints excluded: chain U residue 553 ILE Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 134 THR Chi-restraints excluded: chain V residue 199 LEU Chi-restraints excluded: chain V residue 215 ASP Chi-restraints excluded: chain V residue 408 THR Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 450 VAL Chi-restraints excluded: chain Z residue 43 ASP Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 55 LEU Chi-restraints excluded: chain Z residue 101 THR Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 138 VAL Chi-restraints excluded: chain Z residue 330 ARG Chi-restraints excluded: chain Z residue 394 ILE Chi-restraints excluded: chain Z residue 400 ILE Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 161 LEU Chi-restraints excluded: chain R residue 174 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 190 LEU Chi-restraints excluded: chain R residue 201 LEU Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 232 VAL Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain R residue 243 LEU Chi-restraints excluded: chain R residue 283 GLN Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 335 ASN Chi-restraints excluded: chain R residue 341 ASN Chi-restraints excluded: chain R residue 395 CYS Chi-restraints excluded: chain R residue 432 SER Chi-restraints excluded: chain R residue 439 LEU Chi-restraints excluded: chain R residue 459 VAL Chi-restraints excluded: chain C residue 43 ASP Chi-restraints excluded: chain C residue 57 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 883 random chunks: chunk 287 optimal weight: 0.9980 chunk 768 optimal weight: 0.9980 chunk 168 optimal weight: 3.9990 chunk 501 optimal weight: 0.6980 chunk 210 optimal weight: 3.9990 chunk 854 optimal weight: 0.3980 chunk 709 optimal weight: 0.9990 chunk 395 optimal weight: 0.6980 chunk 71 optimal weight: 0.8980 chunk 282 optimal weight: 4.9990 chunk 448 optimal weight: 0.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 60 GLN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 280 ASN A1165 HIS A1182 ASN A1359 ASN A1481 ASN A1602 HIS ** N 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 370 GLN N 372 GLN I 374 GLN I 471 ASN ** I 609 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 110 GLN O 237 GLN ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 695 ASN ** S 359 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 179 GLN ** K 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 665 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 693 ASN Q 87 GLN ** Q 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 166 GLN ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 339 ASN V 355 GLN V 488 GLN Z 67 ASN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 177 ASN Z 289 ASN R 65 ASN R 97 ASN R 155 ASN R 218 GLN ** R 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 423 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7472 moved from start: 0.3135 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 72949 Z= 0.207 Angle : 0.646 14.528 98731 Z= 0.322 Chirality : 0.041 0.282 10986 Planarity : 0.004 0.068 12592 Dihedral : 4.485 36.569 9723 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 14.58 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.42 % Favored : 96.56 % Rotamer: Outliers : 3.98 % Allowed : 23.75 % Favored : 72.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.09), residues: 8819 helix: 1.31 (0.07), residues: 5620 sheet: -0.31 (0.22), residues: 598 loop : -1.27 (0.12), residues: 2601 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP U 228 HIS 0.007 0.001 HIS U 274 PHE 0.033 0.002 PHE N 91 TYR 0.039 0.001 TYR A1891 ARG 0.011 0.001 ARG Y 513 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2653 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 2345 time to evaluate : 6.208 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: L 65 ASN cc_start: 0.8083 (m-40) cc_final: 0.7851 (m-40) REVERT: D 13 THR cc_start: 0.8916 (OUTLIER) cc_final: 0.8712 (p) REVERT: D 30 LEU cc_start: 0.8360 (OUTLIER) cc_final: 0.7774 (tt) REVERT: D 33 GLN cc_start: 0.7997 (mt0) cc_final: 0.7474 (mt0) REVERT: D 34 GLU cc_start: 0.8046 (OUTLIER) cc_final: 0.7708 (mt-10) REVERT: D 40 TRP cc_start: 0.8482 (t60) cc_final: 0.7976 (t60) REVERT: D 41 LEU cc_start: 0.8295 (mm) cc_final: 0.7934 (mm) REVERT: A 161 MET cc_start: 0.8450 (mmt) cc_final: 0.8137 (mpp) REVERT: A 172 SER cc_start: 0.8589 (t) cc_final: 0.8309 (p) REVERT: A 188 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.8053 (mp) REVERT: A 190 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7043 (mm-30) REVERT: A 504 VAL cc_start: 0.8568 (t) cc_final: 0.8288 (m) REVERT: A 639 VAL cc_start: 0.8496 (p) cc_final: 0.8235 (t) REVERT: A 771 GLU cc_start: 0.6107 (mm-30) cc_final: 0.5697 (tm-30) REVERT: A 930 LEU cc_start: 0.7974 (OUTLIER) cc_final: 0.7772 (tp) REVERT: A 960 TYR cc_start: 0.8712 (t80) cc_final: 0.8268 (t80) REVERT: A 972 GLU cc_start: 0.7531 (mp0) cc_final: 0.7199 (mp0) REVERT: A 1018 ASP cc_start: 0.7250 (p0) cc_final: 0.6620 (p0) REVERT: A 1065 GLU cc_start: 0.7497 (tp30) cc_final: 0.7153 (tp30) REVERT: A 1092 TYR cc_start: 0.8403 (t80) cc_final: 0.8163 (t80) REVERT: A 1131 MET cc_start: 0.8537 (OUTLIER) cc_final: 0.8235 (ptm) REVERT: A 1286 GLU cc_start: 0.7743 (mp0) cc_final: 0.7295 (mp0) REVERT: A 1312 ASN cc_start: 0.7998 (OUTLIER) cc_final: 0.7752 (p0) REVERT: A 1356 ASP cc_start: 0.6628 (OUTLIER) cc_final: 0.6101 (t70) REVERT: A 1393 MET cc_start: 0.7815 (OUTLIER) cc_final: 0.6860 (tmm) REVERT: A 1397 ASP cc_start: 0.7927 (m-30) cc_final: 0.7484 (m-30) REVERT: A 1493 LYS cc_start: 0.8349 (mmmm) cc_final: 0.7945 (mttp) REVERT: A 1527 MET cc_start: 0.8142 (mmm) cc_final: 0.7524 (mmm) REVERT: A 1545 LYS cc_start: 0.8183 (tttt) cc_final: 0.7925 (mttt) REVERT: A 1644 TYR cc_start: 0.8260 (p90) cc_final: 0.8009 (p90) REVERT: A 1711 ASP cc_start: 0.7307 (p0) cc_final: 0.6793 (p0) REVERT: A 1752 GLU cc_start: 0.7889 (tp30) cc_final: 0.7624 (tp30) REVERT: A 1756 LYS cc_start: 0.8365 (tppt) cc_final: 0.8091 (tppt) REVERT: A 1854 ASN cc_start: 0.8257 (t0) cc_final: 0.8013 (t0) REVERT: N 131 LEU cc_start: 0.8585 (tp) cc_final: 0.8226 (tp) REVERT: N 171 GLU cc_start: 0.7138 (pp20) cc_final: 0.6610 (pp20) REVERT: N 186 GLN cc_start: 0.7987 (mm110) cc_final: 0.7117 (tp-100) REVERT: N 235 GLN cc_start: 0.7578 (pm20) cc_final: 0.7352 (pm20) REVERT: N 242 GLN cc_start: 0.7557 (mm-40) cc_final: 0.6943 (mm-40) REVERT: N 294 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7705 (mm-30) REVERT: N 359 GLU cc_start: 0.7451 (mm-30) cc_final: 0.7131 (mm-30) REVERT: N 364 CYS cc_start: 0.7957 (m) cc_final: 0.7749 (m) REVERT: N 384 THR cc_start: 0.8183 (t) cc_final: 0.7947 (t) REVERT: N 400 TYR cc_start: 0.8152 (t80) cc_final: 0.7836 (t80) REVERT: N 425 ARG cc_start: 0.8145 (mtp85) cc_final: 0.7700 (mtp85) REVERT: N 437 GLN cc_start: 0.7483 (mm-40) cc_final: 0.7231 (mm-40) REVERT: N 497 ARG cc_start: 0.8264 (mtt90) cc_final: 0.7401 (mtt180) REVERT: N 511 SER cc_start: 0.7289 (t) cc_final: 0.6941 (t) REVERT: N 540 ARG cc_start: 0.6505 (OUTLIER) cc_final: 0.6188 (pmt-80) REVERT: N 543 GLU cc_start: 0.7488 (pp20) cc_final: 0.6883 (pp20) REVERT: N 560 MET cc_start: 0.7213 (mmt) cc_final: 0.7004 (mmt) REVERT: N 632 MET cc_start: 0.6604 (mpp) cc_final: 0.6183 (mpp) REVERT: N 641 LEU cc_start: 0.7028 (OUTLIER) cc_final: 0.6685 (tp) REVERT: I 12 ARG cc_start: 0.7409 (tpp80) cc_final: 0.6978 (ttp-170) REVERT: I 31 LYS cc_start: 0.7693 (mtpp) cc_final: 0.7414 (ttmm) REVERT: I 68 VAL cc_start: 0.8583 (OUTLIER) cc_final: 0.8375 (m) REVERT: I 95 VAL cc_start: 0.8809 (m) cc_final: 0.8516 (p) REVERT: I 162 ASP cc_start: 0.7517 (p0) cc_final: 0.7159 (p0) REVERT: I 163 GLU cc_start: 0.7739 (pp20) cc_final: 0.7271 (pp20) REVERT: I 281 MET cc_start: 0.6309 (tpt) cc_final: 0.5694 (tpt) REVERT: I 285 SER cc_start: 0.7251 (t) cc_final: 0.6688 (p) REVERT: I 289 LYS cc_start: 0.8101 (mmpt) cc_final: 0.7790 (mtpt) REVERT: I 302 ASP cc_start: 0.8174 (t0) cc_final: 0.7816 (t0) REVERT: I 332 LYS cc_start: 0.7934 (pptt) cc_final: 0.7652 (pptt) REVERT: I 419 ARG cc_start: 0.8046 (mtp-110) cc_final: 0.7756 (ttp-170) REVERT: I 423 VAL cc_start: 0.8888 (p) cc_final: 0.8575 (t) REVERT: I 425 MET cc_start: 0.7917 (mmm) cc_final: 0.7559 (mpp) REVERT: I 520 LYS cc_start: 0.8248 (mmtm) cc_final: 0.7971 (mptt) REVERT: I 557 TYR cc_start: 0.7849 (p90) cc_final: 0.7224 (p90) REVERT: I 642 GLN cc_start: 0.8014 (tt0) cc_final: 0.7696 (tt0) REVERT: I 729 LYS cc_start: 0.8173 (mptt) cc_final: 0.7678 (mptt) REVERT: O 59 ARG cc_start: 0.7236 (OUTLIER) cc_final: 0.6955 (mtm-85) REVERT: O 62 GLN cc_start: 0.7149 (mt0) cc_final: 0.6942 (mp10) REVERT: O 94 GLN cc_start: 0.8177 (tp40) cc_final: 0.7760 (tm-30) REVERT: O 138 HIS cc_start: 0.8570 (OUTLIER) cc_final: 0.8263 (m170) REVERT: O 143 TYR cc_start: 0.8524 (t80) cc_final: 0.8206 (t80) REVERT: O 161 TYR cc_start: 0.8455 (t80) cc_final: 0.8036 (t80) REVERT: O 240 LEU cc_start: 0.8457 (mt) cc_final: 0.8218 (mp) REVERT: O 293 GLU cc_start: 0.7348 (tt0) cc_final: 0.6943 (tt0) REVERT: O 334 SER cc_start: 0.8236 (m) cc_final: 0.7775 (t) REVERT: O 367 LYS cc_start: 0.8698 (tptt) cc_final: 0.8399 (mmmm) REVERT: O 406 ASP cc_start: 0.7400 (m-30) cc_final: 0.7172 (m-30) REVERT: O 437 MET cc_start: 0.8268 (mmm) cc_final: 0.8040 (mpp) REVERT: O 466 PHE cc_start: 0.8176 (m-80) cc_final: 0.7792 (m-80) REVERT: O 475 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7641 (mt-10) REVERT: O 532 VAL cc_start: 0.9133 (OUTLIER) cc_final: 0.8910 (t) REVERT: O 568 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8582 (tp) REVERT: O 576 ASN cc_start: 0.7570 (OUTLIER) cc_final: 0.7313 (p0) REVERT: O 593 ARG cc_start: 0.7900 (mtp180) cc_final: 0.7659 (mtp180) REVERT: O 646 MET cc_start: 0.7181 (ppp) cc_final: 0.6835 (ppp) REVERT: O 735 MET cc_start: 0.6268 (ptp) cc_final: 0.5938 (ptp) REVERT: O 736 LEU cc_start: 0.8182 (mt) cc_final: 0.7939 (mp) REVERT: O 739 GLN cc_start: 0.7066 (mt0) cc_final: 0.6843 (mt0) REVERT: S 120 ASN cc_start: 0.7081 (t0) cc_final: 0.6658 (t0) REVERT: S 367 LYS cc_start: 0.8395 (mmtt) cc_final: 0.7969 (mmtt) REVERT: S 414 HIS cc_start: 0.6957 (OUTLIER) cc_final: 0.6332 (p90) REVERT: S 438 LYS cc_start: 0.7947 (mmmt) cc_final: 0.7507 (mmmt) REVERT: S 442 LYS cc_start: 0.7932 (pptt) cc_final: 0.7545 (pptt) REVERT: K 12 GLN cc_start: 0.7820 (mt0) cc_final: 0.7364 (mt0) REVERT: K 87 GLN cc_start: 0.8364 (tp40) cc_final: 0.8038 (tp-100) REVERT: K 88 GLN cc_start: 0.7606 (mm-40) cc_final: 0.6860 (tm-30) REVERT: K 155 GLU cc_start: 0.8314 (tp30) cc_final: 0.8032 (mm-30) REVERT: K 182 LYS cc_start: 0.8171 (ttmt) cc_final: 0.7947 (ttpt) REVERT: K 202 ARG cc_start: 0.8051 (ttm170) cc_final: 0.7733 (ttm-80) REVERT: K 211 LYS cc_start: 0.8338 (OUTLIER) cc_final: 0.7817 (mmtp) REVERT: K 239 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6751 (tt0) REVERT: K 279 ASN cc_start: 0.7495 (t0) cc_final: 0.6939 (t0) REVERT: K 283 GLU cc_start: 0.8250 (tt0) cc_final: 0.7668 (mt-10) REVERT: K 311 MET cc_start: 0.7963 (OUTLIER) cc_final: 0.7693 (ttp) REVERT: K 331 LYS cc_start: 0.8467 (pttt) cc_final: 0.8177 (ptmm) REVERT: K 500 ASP cc_start: 0.8167 (t70) cc_final: 0.7651 (m-30) REVERT: H 79 MET cc_start: 0.7899 (mmm) cc_final: 0.7496 (mmt) REVERT: H 102 LEU cc_start: 0.8730 (OUTLIER) cc_final: 0.8456 (mt) REVERT: J 6 GLU cc_start: 0.7828 (pm20) cc_final: 0.7323 (pm20) REVERT: J 27 LEU cc_start: 0.8491 (OUTLIER) cc_final: 0.8243 (tp) REVERT: J 29 GLU cc_start: 0.7226 (pt0) cc_final: 0.6995 (mt-10) REVERT: J 42 PHE cc_start: 0.8685 (t80) cc_final: 0.8402 (t80) REVERT: J 493 SER cc_start: 0.8391 (p) cc_final: 0.8062 (t) REVERT: J 519 GLU cc_start: 0.7676 (pp20) cc_final: 0.7400 (tm-30) REVERT: J 618 ASP cc_start: 0.7348 (OUTLIER) cc_final: 0.7145 (p0) REVERT: J 643 MET cc_start: 0.7653 (ttp) cc_final: 0.7376 (ttp) REVERT: J 720 LYS cc_start: 0.8508 (ttmm) cc_final: 0.8114 (ttmm) REVERT: J 732 ILE cc_start: 0.7944 (mm) cc_final: 0.7661 (mm) REVERT: P 14 GLN cc_start: 0.7266 (mt0) cc_final: 0.6945 (mt0) REVERT: P 460 GLU cc_start: 0.6892 (tp30) cc_final: 0.6324 (tp30) REVERT: P 493 SER cc_start: 0.7666 (p) cc_final: 0.7279 (t) REVERT: P 610 GLU cc_start: 0.7271 (mm-30) cc_final: 0.6985 (mm-30) REVERT: P 652 SER cc_start: 0.8541 (m) cc_final: 0.8301 (p) REVERT: P 694 LYS cc_start: 0.8627 (mtpp) cc_final: 0.8366 (mtmm) REVERT: P 713 LEU cc_start: 0.8284 (mt) cc_final: 0.8024 (mt) REVERT: P 718 LYS cc_start: 0.7442 (mmmm) cc_final: 0.7121 (mmmm) REVERT: P 729 LEU cc_start: 0.8546 (tp) cc_final: 0.8254 (tt) REVERT: P 762 TRP cc_start: 0.8101 (t60) cc_final: 0.7866 (t60) REVERT: P 765 ASP cc_start: 0.7675 (t0) cc_final: 0.7295 (t0) REVERT: Q 12 GLN cc_start: 0.7190 (tm130) cc_final: 0.6601 (tm130) REVERT: Q 129 LYS cc_start: 0.8708 (mmtp) cc_final: 0.8321 (mmtm) REVERT: Q 146 ARG cc_start: 0.7632 (ptp90) cc_final: 0.7295 (mtm-85) REVERT: Q 152 SER cc_start: 0.8308 (m) cc_final: 0.7985 (t) REVERT: Q 155 GLU cc_start: 0.7187 (tp30) cc_final: 0.6682 (tp30) REVERT: Q 202 ARG cc_start: 0.8064 (ttm110) cc_final: 0.7670 (mtm110) REVERT: Q 232 ASP cc_start: 0.8037 (m-30) cc_final: 0.7833 (m-30) REVERT: Q 373 TYR cc_start: 0.8192 (m-80) cc_final: 0.7836 (m-80) REVERT: Q 377 GLU cc_start: 0.8218 (mm-30) cc_final: 0.7916 (mm-30) REVERT: Q 422 GLU cc_start: 0.7561 (tt0) cc_final: 0.7360 (tt0) REVERT: Q 445 GLU cc_start: 0.7347 (pp20) cc_final: 0.6936 (tm-30) REVERT: Q 525 MET cc_start: 0.8383 (mmp) cc_final: 0.7894 (mmm) REVERT: Q 533 TYR cc_start: 0.6843 (m-10) cc_final: 0.6605 (m-10) REVERT: Y 50 HIS cc_start: 0.6850 (m90) cc_final: 0.6312 (m90) REVERT: Y 79 LEU cc_start: 0.8289 (OUTLIER) cc_final: 0.7980 (tt) REVERT: Y 85 ASP cc_start: 0.6925 (t0) cc_final: 0.6606 (t0) REVERT: Y 148 MET cc_start: 0.7313 (ppp) cc_final: 0.6663 (ppp) REVERT: Y 207 LEU cc_start: 0.8340 (OUTLIER) cc_final: 0.7750 (mt) REVERT: Y 239 TRP cc_start: 0.7093 (t60) cc_final: 0.6266 (t60) REVERT: Y 241 LYS cc_start: 0.8146 (ptpt) cc_final: 0.7942 (ptpt) REVERT: Y 345 SER cc_start: 0.7876 (m) cc_final: 0.7649 (t) REVERT: Y 484 GLU cc_start: 0.7496 (tp30) cc_final: 0.7295 (tp30) REVERT: Y 488 ARG cc_start: 0.7027 (mtt-85) cc_final: 0.6469 (mtt180) REVERT: Y 490 GLN cc_start: 0.7895 (tp-100) cc_final: 0.7415 (tp40) REVERT: Y 492 TYR cc_start: 0.7889 (m-10) cc_final: 0.7403 (m-80) REVERT: Y 515 LEU cc_start: 0.7911 (tp) cc_final: 0.7704 (tt) REVERT: Y 543 GLN cc_start: 0.6916 (pp30) cc_final: 0.5991 (pp30) REVERT: Y 547 GLU cc_start: 0.7557 (pt0) cc_final: 0.6249 (pt0) REVERT: U 30 ARG cc_start: 0.7837 (ptp-110) cc_final: 0.7571 (ptp-110) REVERT: U 69 GLU cc_start: 0.7408 (tt0) cc_final: 0.6988 (tt0) REVERT: U 180 ARG cc_start: 0.8647 (ttp-170) cc_final: 0.8378 (tmm160) REVERT: U 219 LEU cc_start: 0.8705 (tt) cc_final: 0.8482 (tt) REVERT: U 237 ILE cc_start: 0.8623 (tp) cc_final: 0.8309 (tt) REVERT: U 274 HIS cc_start: 0.8039 (t-90) cc_final: 0.7796 (t-90) REVERT: U 312 MET cc_start: 0.7939 (mpp) cc_final: 0.7190 (mtm) REVERT: U 323 LEU cc_start: 0.8096 (mm) cc_final: 0.7822 (mt) REVERT: U 377 GLU cc_start: 0.7923 (mm-30) cc_final: 0.7697 (mm-30) REVERT: U 403 TYR cc_start: 0.7845 (t80) cc_final: 0.7560 (t80) REVERT: U 434 ARG cc_start: 0.7964 (mtm-85) cc_final: 0.7635 (ttm110) REVERT: U 496 ASP cc_start: 0.7359 (m-30) cc_final: 0.6958 (m-30) REVERT: V 57 GLU cc_start: 0.6981 (tp30) cc_final: 0.6666 (tp30) REVERT: V 240 GLU cc_start: 0.7402 (tp30) cc_final: 0.7116 (tm-30) REVERT: V 241 LEU cc_start: 0.8431 (mt) cc_final: 0.8186 (mt) REVERT: V 249 GLN cc_start: 0.8112 (tm-30) cc_final: 0.7768 (tm-30) REVERT: V 250 LYS cc_start: 0.8463 (mmtm) cc_final: 0.8006 (mmmm) REVERT: V 279 ILE cc_start: 0.8568 (mm) cc_final: 0.8344 (mm) REVERT: V 284 SER cc_start: 0.8133 (p) cc_final: 0.7835 (m) REVERT: V 288 GLU cc_start: 0.7714 (tm-30) cc_final: 0.7424 (tm-30) REVERT: V 293 ASP cc_start: 0.7644 (t0) cc_final: 0.7280 (t70) REVERT: V 328 LYS cc_start: 0.8249 (mttt) cc_final: 0.7971 (mtmt) REVERT: V 397 ARG cc_start: 0.7117 (ptt90) cc_final: 0.6698 (ptt90) REVERT: V 417 TYR cc_start: 0.8770 (OUTLIER) cc_final: 0.7916 (m-80) REVERT: V 432 ASP cc_start: 0.7737 (p0) cc_final: 0.7347 (p0) REVERT: V 435 MET cc_start: 0.7898 (mpp) cc_final: 0.7449 (mpp) REVERT: V 441 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7751 (mm-30) REVERT: Z 55 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.7765 (mt) REVERT: Z 99 LYS cc_start: 0.7723 (mmtp) cc_final: 0.7383 (tppt) REVERT: Z 105 GLN cc_start: 0.7596 (tm-30) cc_final: 0.7227 (tm-30) REVERT: Z 156 ILE cc_start: 0.7903 (pt) cc_final: 0.7565 (mt) REVERT: Z 185 GLU cc_start: 0.5913 (pm20) cc_final: 0.5700 (pm20) REVERT: Z 194 GLU cc_start: 0.6801 (mm-30) cc_final: 0.6541 (mm-30) REVERT: Z 224 MET cc_start: 0.5924 (ppp) cc_final: 0.5691 (ppp) REVERT: Z 273 LEU cc_start: 0.7565 (mp) cc_final: 0.7264 (mt) REVERT: Z 318 GLU cc_start: 0.6212 (pp20) cc_final: 0.5593 (tm-30) REVERT: Z 366 ILE cc_start: 0.7994 (tp) cc_final: 0.7770 (tp) REVERT: Z 374 GLN cc_start: 0.7162 (tp40) cc_final: 0.6717 (tp40) REVERT: Z 386 MET cc_start: 0.7106 (mmt) cc_final: 0.6118 (tmm) REVERT: Z 393 ILE cc_start: 0.8027 (tp) cc_final: 0.7533 (tp) REVERT: Z 431 ASN cc_start: 0.7319 (t0) cc_final: 0.6738 (t0) REVERT: Z 449 THR cc_start: 0.7886 (p) cc_final: 0.7477 (p) REVERT: Z 453 GLU cc_start: 0.6202 (mp0) cc_final: 0.5977 (mp0) REVERT: R 43 LYS cc_start: 0.8377 (mmtt) cc_final: 0.8145 (mmtt) REVERT: R 189 TYR cc_start: 0.5740 (OUTLIER) cc_final: 0.4674 (t80) REVERT: R 194 ASP cc_start: 0.5984 (t0) cc_final: 0.5712 (t0) REVERT: R 199 ASN cc_start: 0.7103 (m110) cc_final: 0.6658 (t0) REVERT: R 254 GLN cc_start: 0.7066 (mt0) cc_final: 0.6624 (mt0) REVERT: R 283 GLN cc_start: 0.6283 (OUTLIER) cc_final: 0.5990 (tt0) REVERT: R 294 LEU cc_start: 0.6908 (mt) cc_final: 0.6444 (mp) REVERT: R 304 GLN cc_start: 0.6487 (mt0) cc_final: 0.5945 (mm-40) REVERT: R 349 GLN cc_start: 0.6028 (mm-40) cc_final: 0.5684 (tm-30) REVERT: R 353 GLU cc_start: 0.6835 (tp30) cc_final: 0.6360 (tp30) REVERT: R 413 GLU cc_start: 0.6003 (pp20) cc_final: 0.5526 (pp20) REVERT: R 416 SER cc_start: 0.6114 (m) cc_final: 0.5476 (p) REVERT: R 445 ARG cc_start: 0.5854 (ptt180) cc_final: 0.5041 (ptt90) REVERT: R 456 GLU cc_start: 0.6176 (pm20) cc_final: 0.5705 (pm20) REVERT: R 470 TRP cc_start: 0.7216 (m100) cc_final: 0.6410 (m100) REVERT: C 28 MET cc_start: 0.5963 (mmm) cc_final: 0.5405 (tmm) REVERT: C 65 HIS cc_start: 0.7363 (OUTLIER) cc_final: 0.6886 (p-80) REVERT: C 75 MET cc_start: 0.6245 (tmm) cc_final: 0.5423 (pmm) outliers start: 308 outliers final: 201 residues processed: 2491 average time/residue: 0.7201 time to fit residues: 2988.5374 Evaluate side-chains 2505 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 233 poor density : 2272 time to evaluate : 6.028 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain L residue 179 MET Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain D residue 15 THR Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 30 LEU Chi-restraints excluded: chain D residue 34 GLU Chi-restraints excluded: chain A residue 35 LEU Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 190 GLU Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 252 ASP Chi-restraints excluded: chain A residue 269 TRP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 501 THR Chi-restraints excluded: chain A residue 597 LEU Chi-restraints excluded: chain A residue 667 MET Chi-restraints excluded: chain A residue 673 ASP Chi-restraints excluded: chain A residue 766 LEU Chi-restraints excluded: chain A residue 871 ARG Chi-restraints excluded: chain A residue 897 THR Chi-restraints excluded: chain A residue 930 LEU Chi-restraints excluded: chain A residue 951 ILE Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1022 GLU Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1199 LYS Chi-restraints excluded: chain A residue 1239 THR Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1312 ASN Chi-restraints excluded: chain A residue 1356 ASP Chi-restraints excluded: chain A residue 1361 ASP Chi-restraints excluded: chain A residue 1393 MET Chi-restraints excluded: chain A residue 1441 LEU Chi-restraints excluded: chain A residue 1472 LEU Chi-restraints excluded: chain A residue 1499 LEU Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1797 ILE Chi-restraints excluded: chain A residue 1833 HIS Chi-restraints excluded: chain A residue 1877 LEU Chi-restraints excluded: chain A residue 1923 MET Chi-restraints excluded: chain N residue 70 VAL Chi-restraints excluded: chain N residue 82 ASP Chi-restraints excluded: chain N residue 112 LEU Chi-restraints excluded: chain N residue 149 LEU Chi-restraints excluded: chain N residue 153 VAL Chi-restraints excluded: chain N residue 161 LEU Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 173 ILE Chi-restraints excluded: chain N residue 181 LEU Chi-restraints excluded: chain N residue 233 CYS Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain N residue 297 VAL Chi-restraints excluded: chain N residue 365 LEU Chi-restraints excluded: chain N residue 370 GLN Chi-restraints excluded: chain N residue 374 LEU Chi-restraints excluded: chain N residue 387 LEU Chi-restraints excluded: chain N residue 391 VAL Chi-restraints excluded: chain N residue 396 ILE Chi-restraints excluded: chain N residue 513 ASP Chi-restraints excluded: chain N residue 514 LEU Chi-restraints excluded: chain N residue 515 PHE Chi-restraints excluded: chain N residue 523 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 555 HIS Chi-restraints excluded: chain N residue 563 ASP Chi-restraints excluded: chain N residue 641 LEU Chi-restraints excluded: chain N residue 685 VAL Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 70 CYS Chi-restraints excluded: chain I residue 86 ASP Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 215 LYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 317 LEU Chi-restraints excluded: chain I residue 335 GLN Chi-restraints excluded: chain I residue 381 LEU Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 414 PHE Chi-restraints excluded: chain I residue 443 LYS Chi-restraints excluded: chain I residue 455 HIS Chi-restraints excluded: chain I residue 487 VAL Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 588 PHE Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 705 MET Chi-restraints excluded: chain I residue 717 MET Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 47 THR Chi-restraints excluded: chain O residue 59 ARG Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 99 LEU Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 138 HIS Chi-restraints excluded: chain O residue 159 GLN Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 245 LYS Chi-restraints excluded: chain O residue 356 ASP Chi-restraints excluded: chain O residue 363 HIS Chi-restraints excluded: chain O residue 364 SER Chi-restraints excluded: chain O residue 366 LYS Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 522 ASP Chi-restraints excluded: chain O residue 532 VAL Chi-restraints excluded: chain O residue 568 LEU Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 576 ASN Chi-restraints excluded: chain O residue 586 SER Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 694 LEU Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 123 MET Chi-restraints excluded: chain K residue 175 MET Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 211 LYS Chi-restraints excluded: chain K residue 239 GLU Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 407 GLU Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 16 ASP Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 106 THR Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 115 CYS Chi-restraints excluded: chain J residue 491 LEU Chi-restraints excluded: chain J residue 618 ASP Chi-restraints excluded: chain J residue 696 ILE Chi-restraints excluded: chain P residue 70 GLN Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 483 GLU Chi-restraints excluded: chain P residue 488 LEU Chi-restraints excluded: chain P residue 523 SER Chi-restraints excluded: chain P residue 636 ASN Chi-restraints excluded: chain P residue 690 ASP Chi-restraints excluded: chain P residue 748 LYS Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 128 ILE Chi-restraints excluded: chain Q residue 144 ASP Chi-restraints excluded: chain Q residue 253 LEU Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 466 ASP Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 207 LEU Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 261 LEU Chi-restraints excluded: chain Y residue 309 ASP Chi-restraints excluded: chain Y residue 314 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 446 LEU Chi-restraints excluded: chain Y residue 467 LYS Chi-restraints excluded: chain Y residue 510 VAL Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain U residue 58 LEU Chi-restraints excluded: chain U residue 77 THR Chi-restraints excluded: chain U residue 80 ASP Chi-restraints excluded: chain U residue 166 GLU Chi-restraints excluded: chain U residue 168 ASP Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 210 CYS Chi-restraints excluded: chain U residue 280 ASP Chi-restraints excluded: chain U residue 283 LEU Chi-restraints excluded: chain U residue 322 ASN Chi-restraints excluded: chain U residue 369 THR Chi-restraints excluded: chain U residue 428 LEU Chi-restraints excluded: chain U residue 553 ILE Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 193 VAL Chi-restraints excluded: chain V residue 207 LEU Chi-restraints excluded: chain V residue 213 ILE Chi-restraints excluded: chain V residue 215 ASP Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 450 VAL Chi-restraints excluded: chain V residue 476 LEU Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 55 LEU Chi-restraints excluded: chain Z residue 101 THR Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 177 ASN Chi-restraints excluded: chain Z residue 223 THR Chi-restraints excluded: chain Z residue 289 ASN Chi-restraints excluded: chain Z residue 394 ILE Chi-restraints excluded: chain Z residue 400 ILE Chi-restraints excluded: chain Z residue 464 LEU Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 161 LEU Chi-restraints excluded: chain R residue 174 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 190 LEU Chi-restraints excluded: chain R residue 201 LEU Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 232 VAL Chi-restraints excluded: chain R residue 243 LEU Chi-restraints excluded: chain R residue 283 GLN Chi-restraints excluded: chain R residue 341 ASN Chi-restraints excluded: chain R residue 366 HIS Chi-restraints excluded: chain R residue 439 LEU Chi-restraints excluded: chain R residue 459 VAL Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 43 ASP Chi-restraints excluded: chain C residue 57 MET Chi-restraints excluded: chain C residue 65 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 883 random chunks: chunk 823 optimal weight: 0.9980 chunk 96 optimal weight: 2.9990 chunk 486 optimal weight: 1.9990 chunk 623 optimal weight: 7.9990 chunk 483 optimal weight: 0.8980 chunk 719 optimal weight: 3.9990 chunk 477 optimal weight: 0.7980 chunk 851 optimal weight: 0.9980 chunk 532 optimal weight: 0.9980 chunk 518 optimal weight: 0.9990 chunk 392 optimal weight: 3.9990 overall best weight: 0.9380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 60 GLN ** L 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 42 GLN A1165 HIS A1182 ASN A1481 ASN ** A1591 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 84 GLN ** I 604 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 237 GLN ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 556 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 693 ASN O 695 ASN ** S 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 359 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 179 GLN ** K 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 14 GLN ** P 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 693 ASN Q 20 GLN ** Q 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 GLN Y 166 GLN Y 374 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 355 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 289 ASN R 3 GLN R 62 HIS R 191 ASN R 218 GLN ** R 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 394 GLN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 423 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7476 moved from start: 0.3272 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 72949 Z= 0.225 Angle : 0.653 15.237 98731 Z= 0.325 Chirality : 0.042 0.309 10986 Planarity : 0.004 0.070 12592 Dihedral : 4.410 29.980 9721 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 14.73 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.65 % Favored : 96.32 % Rotamer: Outliers : 3.99 % Allowed : 24.69 % Favored : 71.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.72 (0.09), residues: 8819 helix: 1.35 (0.07), residues: 5626 sheet: -0.21 (0.22), residues: 588 loop : -1.25 (0.12), residues: 2605 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP N 292 HIS 0.008 0.001 HIS Z 89 PHE 0.034 0.002 PHE I 52 TYR 0.034 0.001 TYR A1891 ARG 0.011 0.001 ARG A1829 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2644 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 309 poor density : 2335 time to evaluate : 6.237 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: L 152 HIS cc_start: 0.8277 (m-70) cc_final: 0.8057 (m-70) REVERT: D 13 THR cc_start: 0.8988 (OUTLIER) cc_final: 0.8756 (p) REVERT: D 30 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.7783 (tt) REVERT: D 33 GLN cc_start: 0.8026 (mt0) cc_final: 0.7461 (mt0) REVERT: D 34 GLU cc_start: 0.8051 (OUTLIER) cc_final: 0.7721 (mt-10) REVERT: D 40 TRP cc_start: 0.8507 (t60) cc_final: 0.7998 (t60) REVERT: D 41 LEU cc_start: 0.8306 (mm) cc_final: 0.7987 (mm) REVERT: A 161 MET cc_start: 0.8451 (mmt) cc_final: 0.8153 (mpp) REVERT: A 172 SER cc_start: 0.8627 (t) cc_final: 0.8362 (p) REVERT: A 188 LEU cc_start: 0.8338 (OUTLIER) cc_final: 0.8055 (mp) REVERT: A 264 ASN cc_start: 0.7888 (m-40) cc_final: 0.7271 (m-40) REVERT: A 504 VAL cc_start: 0.8557 (t) cc_final: 0.8264 (m) REVERT: A 639 VAL cc_start: 0.8521 (p) cc_final: 0.8245 (m) REVERT: A 771 GLU cc_start: 0.6129 (mm-30) cc_final: 0.5799 (tm-30) REVERT: A 960 TYR cc_start: 0.8687 (t80) cc_final: 0.8272 (t80) REVERT: A 972 GLU cc_start: 0.7551 (mp0) cc_final: 0.7196 (mp0) REVERT: A 1018 ASP cc_start: 0.7247 (p0) cc_final: 0.6632 (p0) REVERT: A 1065 GLU cc_start: 0.7492 (tp30) cc_final: 0.7154 (tp30) REVERT: A 1092 TYR cc_start: 0.8407 (t80) cc_final: 0.8170 (t80) REVERT: A 1284 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7500 (pt0) REVERT: A 1285 MET cc_start: 0.8257 (mmt) cc_final: 0.7966 (mmt) REVERT: A 1286 GLU cc_start: 0.7740 (mp0) cc_final: 0.7234 (mp0) REVERT: A 1312 ASN cc_start: 0.8030 (OUTLIER) cc_final: 0.7746 (p0) REVERT: A 1356 ASP cc_start: 0.6548 (OUTLIER) cc_final: 0.6069 (t70) REVERT: A 1393 MET cc_start: 0.7810 (OUTLIER) cc_final: 0.6824 (tmm) REVERT: A 1397 ASP cc_start: 0.7971 (m-30) cc_final: 0.7572 (m-30) REVERT: A 1493 LYS cc_start: 0.8341 (mmmm) cc_final: 0.8061 (mtpp) REVERT: A 1527 MET cc_start: 0.8160 (mmm) cc_final: 0.7543 (mmm) REVERT: A 1549 GLU cc_start: 0.6744 (tp30) cc_final: 0.6416 (tp30) REVERT: A 1677 LEU cc_start: 0.8561 (tp) cc_final: 0.8355 (tp) REVERT: A 1711 ASP cc_start: 0.7317 (p0) cc_final: 0.6817 (p0) REVERT: A 1752 GLU cc_start: 0.7863 (tp30) cc_final: 0.7591 (tp30) REVERT: A 1756 LYS cc_start: 0.8309 (tppt) cc_final: 0.8052 (tppt) REVERT: A 1854 ASN cc_start: 0.8253 (t0) cc_final: 0.8012 (t0) REVERT: N 131 LEU cc_start: 0.8558 (tp) cc_final: 0.8156 (tp) REVERT: N 161 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8730 (tp) REVERT: N 171 GLU cc_start: 0.7195 (pp20) cc_final: 0.6605 (pp20) REVERT: N 186 GLN cc_start: 0.8009 (mm110) cc_final: 0.7128 (tp-100) REVERT: N 242 GLN cc_start: 0.7539 (mm-40) cc_final: 0.6928 (mm-40) REVERT: N 294 GLU cc_start: 0.8106 (mm-30) cc_final: 0.7727 (mm-30) REVERT: N 359 GLU cc_start: 0.7466 (mm-30) cc_final: 0.7133 (mm-30) REVERT: N 364 CYS cc_start: 0.7911 (m) cc_final: 0.7670 (m) REVERT: N 379 LYS cc_start: 0.8357 (mmmm) cc_final: 0.8066 (mmmm) REVERT: N 384 THR cc_start: 0.8191 (t) cc_final: 0.7949 (t) REVERT: N 400 TYR cc_start: 0.8115 (t80) cc_final: 0.7873 (t80) REVERT: N 425 ARG cc_start: 0.8152 (mtp85) cc_final: 0.7700 (mtp85) REVERT: N 437 GLN cc_start: 0.7496 (mm-40) cc_final: 0.7223 (mm-40) REVERT: N 497 ARG cc_start: 0.8262 (mtt90) cc_final: 0.7413 (mtt180) REVERT: N 511 SER cc_start: 0.7215 (t) cc_final: 0.6876 (t) REVERT: N 540 ARG cc_start: 0.6521 (OUTLIER) cc_final: 0.6177 (pmt-80) REVERT: N 543 GLU cc_start: 0.7483 (pp20) cc_final: 0.6799 (pp20) REVERT: N 560 MET cc_start: 0.7222 (mmt) cc_final: 0.6968 (mmt) REVERT: N 623 CYS cc_start: 0.7876 (t) cc_final: 0.7324 (p) REVERT: N 632 MET cc_start: 0.6600 (mpp) cc_final: 0.6167 (mpp) REVERT: N 641 LEU cc_start: 0.7018 (OUTLIER) cc_final: 0.6680 (tp) REVERT: I 12 ARG cc_start: 0.7337 (tpp80) cc_final: 0.6959 (ttp-170) REVERT: I 31 LYS cc_start: 0.7715 (mtpp) cc_final: 0.7429 (ttmm) REVERT: I 53 HIS cc_start: 0.7273 (t-90) cc_final: 0.6994 (t70) REVERT: I 68 VAL cc_start: 0.8581 (OUTLIER) cc_final: 0.8368 (m) REVERT: I 95 VAL cc_start: 0.8826 (m) cc_final: 0.8504 (p) REVERT: I 162 ASP cc_start: 0.7489 (p0) cc_final: 0.7134 (p0) REVERT: I 163 GLU cc_start: 0.7753 (pp20) cc_final: 0.7304 (pp20) REVERT: I 281 MET cc_start: 0.6303 (tpt) cc_final: 0.5694 (tpt) REVERT: I 283 MET cc_start: 0.6884 (tpp) cc_final: 0.6626 (mmm) REVERT: I 285 SER cc_start: 0.7139 (t) cc_final: 0.6566 (p) REVERT: I 289 LYS cc_start: 0.8027 (mmpt) cc_final: 0.7717 (mtpt) REVERT: I 302 ASP cc_start: 0.8153 (t0) cc_final: 0.7801 (t0) REVERT: I 303 GLU cc_start: 0.7299 (tt0) cc_final: 0.6887 (tt0) REVERT: I 332 LYS cc_start: 0.7872 (pptt) cc_final: 0.7553 (pptt) REVERT: I 369 MET cc_start: 0.7481 (ttt) cc_final: 0.7089 (ttt) REVERT: I 419 ARG cc_start: 0.8080 (mtp-110) cc_final: 0.7779 (ttp-170) REVERT: I 423 VAL cc_start: 0.8887 (p) cc_final: 0.8565 (t) REVERT: I 425 MET cc_start: 0.7973 (mmm) cc_final: 0.7565 (mpp) REVERT: I 492 THR cc_start: 0.7734 (OUTLIER) cc_final: 0.7507 (t) REVERT: I 520 LYS cc_start: 0.8243 (mmtm) cc_final: 0.7965 (mptt) REVERT: I 603 ARG cc_start: 0.6897 (ttm-80) cc_final: 0.6390 (ttm-80) REVERT: I 642 GLN cc_start: 0.8015 (tt0) cc_final: 0.7704 (tt0) REVERT: I 729 LYS cc_start: 0.8124 (mptt) cc_final: 0.7613 (mptt) REVERT: I 739 ARG cc_start: 0.6643 (mtt90) cc_final: 0.6380 (mtt90) REVERT: O 59 ARG cc_start: 0.7157 (OUTLIER) cc_final: 0.6895 (mtm-85) REVERT: O 94 GLN cc_start: 0.8180 (tp40) cc_final: 0.7752 (tm-30) REVERT: O 135 PHE cc_start: 0.8572 (t80) cc_final: 0.8219 (t80) REVERT: O 138 HIS cc_start: 0.8579 (OUTLIER) cc_final: 0.8257 (m170) REVERT: O 143 TYR cc_start: 0.8535 (t80) cc_final: 0.8183 (t80) REVERT: O 223 LEU cc_start: 0.8872 (mt) cc_final: 0.8574 (mp) REVERT: O 238 LYS cc_start: 0.7974 (mmtp) cc_final: 0.7746 (mmmm) REVERT: O 240 LEU cc_start: 0.8445 (mt) cc_final: 0.8169 (mp) REVERT: O 246 PHE cc_start: 0.8281 (m-10) cc_final: 0.8028 (m-10) REVERT: O 293 GLU cc_start: 0.7362 (tt0) cc_final: 0.6999 (tt0) REVERT: O 334 SER cc_start: 0.8180 (m) cc_final: 0.7803 (t) REVERT: O 367 LYS cc_start: 0.8690 (tptt) cc_final: 0.8395 (mmmm) REVERT: O 406 ASP cc_start: 0.7448 (m-30) cc_final: 0.7216 (m-30) REVERT: O 437 MET cc_start: 0.8277 (mmm) cc_final: 0.8054 (mpp) REVERT: O 444 MET cc_start: 0.8357 (tpp) cc_final: 0.8112 (tpp) REVERT: O 466 PHE cc_start: 0.8116 (m-80) cc_final: 0.7746 (m-80) REVERT: O 475 GLU cc_start: 0.7872 (mt-10) cc_final: 0.7672 (mt-10) REVERT: O 532 VAL cc_start: 0.9126 (OUTLIER) cc_final: 0.8910 (t) REVERT: O 557 MET cc_start: 0.7531 (mmm) cc_final: 0.6876 (mmm) REVERT: O 576 ASN cc_start: 0.7570 (OUTLIER) cc_final: 0.7232 (p0) REVERT: O 646 MET cc_start: 0.7189 (ppp) cc_final: 0.6807 (ppp) REVERT: O 735 MET cc_start: 0.6382 (ptp) cc_final: 0.6047 (ptp) REVERT: O 736 LEU cc_start: 0.8228 (mt) cc_final: 0.7992 (mp) REVERT: O 739 GLN cc_start: 0.7138 (mt0) cc_final: 0.6902 (mt0) REVERT: S 120 ASN cc_start: 0.7142 (t0) cc_final: 0.6700 (t0) REVERT: S 367 LYS cc_start: 0.8383 (mmtt) cc_final: 0.7962 (mmtt) REVERT: S 414 HIS cc_start: 0.6998 (OUTLIER) cc_final: 0.6281 (p90) REVERT: S 438 LYS cc_start: 0.7952 (mmmt) cc_final: 0.7506 (mmmt) REVERT: S 442 LYS cc_start: 0.7940 (pptt) cc_final: 0.7524 (pptt) REVERT: K 12 GLN cc_start: 0.7903 (mt0) cc_final: 0.7527 (mt0) REVERT: K 42 TRP cc_start: 0.7944 (m100) cc_final: 0.7732 (m100) REVERT: K 87 GLN cc_start: 0.8381 (tp40) cc_final: 0.7956 (tp40) REVERT: K 88 GLN cc_start: 0.7602 (mm-40) cc_final: 0.6910 (tm-30) REVERT: K 155 GLU cc_start: 0.8312 (tp30) cc_final: 0.7950 (mm-30) REVERT: K 182 LYS cc_start: 0.8160 (ttmt) cc_final: 0.7939 (ttpt) REVERT: K 202 ARG cc_start: 0.8054 (ttm170) cc_final: 0.7723 (ttm-80) REVERT: K 211 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.7835 (mmtp) REVERT: K 239 GLU cc_start: 0.7266 (OUTLIER) cc_final: 0.6800 (tt0) REVERT: K 279 ASN cc_start: 0.7399 (t0) cc_final: 0.6843 (t0) REVERT: K 283 GLU cc_start: 0.8306 (tt0) cc_final: 0.7716 (mt-10) REVERT: K 311 MET cc_start: 0.7939 (OUTLIER) cc_final: 0.7685 (ttp) REVERT: K 331 LYS cc_start: 0.8450 (pttt) cc_final: 0.8165 (ptmm) REVERT: K 500 ASP cc_start: 0.8167 (t70) cc_final: 0.7658 (m-30) REVERT: H 79 MET cc_start: 0.7926 (mmm) cc_final: 0.7530 (mmt) REVERT: H 102 LEU cc_start: 0.8728 (OUTLIER) cc_final: 0.8446 (mt) REVERT: J 6 GLU cc_start: 0.7769 (pm20) cc_final: 0.7274 (pm20) REVERT: J 27 LEU cc_start: 0.8490 (OUTLIER) cc_final: 0.8243 (tp) REVERT: J 29 GLU cc_start: 0.7248 (pt0) cc_final: 0.7008 (mt-10) REVERT: J 42 PHE cc_start: 0.8719 (t80) cc_final: 0.8412 (t80) REVERT: J 144 LEU cc_start: 0.7656 (mp) cc_final: 0.7414 (mp) REVERT: J 493 SER cc_start: 0.8394 (p) cc_final: 0.8046 (t) REVERT: J 519 GLU cc_start: 0.7729 (pp20) cc_final: 0.7433 (tm-30) REVERT: J 643 MET cc_start: 0.7663 (ttp) cc_final: 0.7364 (ttp) REVERT: J 720 LYS cc_start: 0.8520 (ttmm) cc_final: 0.8125 (ttmm) REVERT: J 732 ILE cc_start: 0.7971 (mm) cc_final: 0.7670 (mm) REVERT: J 773 ASN cc_start: 0.7036 (t0) cc_final: 0.6763 (t0) REVERT: P 460 GLU cc_start: 0.6909 (tp30) cc_final: 0.6346 (tp30) REVERT: P 462 LEU cc_start: 0.8512 (tp) cc_final: 0.8233 (tt) REVERT: P 493 SER cc_start: 0.7626 (p) cc_final: 0.7278 (t) REVERT: P 610 GLU cc_start: 0.7267 (mm-30) cc_final: 0.7032 (mm-30) REVERT: P 652 SER cc_start: 0.8534 (m) cc_final: 0.8289 (p) REVERT: P 694 LYS cc_start: 0.8626 (mtpp) cc_final: 0.8354 (mtmm) REVERT: P 707 PHE cc_start: 0.8590 (t80) cc_final: 0.8354 (t80) REVERT: P 713 LEU cc_start: 0.8305 (mt) cc_final: 0.8070 (mt) REVERT: P 718 LYS cc_start: 0.7445 (mmmm) cc_final: 0.7121 (mmmm) REVERT: P 729 LEU cc_start: 0.8572 (tp) cc_final: 0.8251 (tt) REVERT: P 730 LYS cc_start: 0.8412 (tttt) cc_final: 0.8138 (tttt) REVERT: P 762 TRP cc_start: 0.8126 (t60) cc_final: 0.7862 (t60) REVERT: P 765 ASP cc_start: 0.7690 (t0) cc_final: 0.7303 (t0) REVERT: Q 129 LYS cc_start: 0.8701 (mmtp) cc_final: 0.8316 (mmtm) REVERT: Q 146 ARG cc_start: 0.7613 (ptp90) cc_final: 0.7285 (mtm-85) REVERT: Q 152 SER cc_start: 0.8312 (m) cc_final: 0.7969 (t) REVERT: Q 155 GLU cc_start: 0.7210 (tp30) cc_final: 0.6720 (tp30) REVERT: Q 377 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7879 (mm-30) REVERT: Q 445 GLU cc_start: 0.7368 (pp20) cc_final: 0.6939 (tm-30) REVERT: Q 525 MET cc_start: 0.8365 (mmp) cc_final: 0.7903 (mmm) REVERT: Q 533 TYR cc_start: 0.6787 (m-10) cc_final: 0.6566 (m-10) REVERT: Y 50 HIS cc_start: 0.6838 (m90) cc_final: 0.6298 (m90) REVERT: Y 79 LEU cc_start: 0.8301 (OUTLIER) cc_final: 0.8004 (tt) REVERT: Y 85 ASP cc_start: 0.6957 (t0) cc_final: 0.6640 (t0) REVERT: Y 241 LYS cc_start: 0.7964 (ptpt) cc_final: 0.7730 (ptpt) REVERT: Y 406 ARG cc_start: 0.7043 (tpp80) cc_final: 0.6281 (tpt170) REVERT: Y 488 ARG cc_start: 0.7047 (mtt-85) cc_final: 0.6456 (mtt180) REVERT: Y 490 GLN cc_start: 0.7912 (tp-100) cc_final: 0.7434 (tp40) REVERT: Y 492 TYR cc_start: 0.7890 (m-10) cc_final: 0.7427 (m-80) REVERT: Y 519 LEU cc_start: 0.8143 (mt) cc_final: 0.7887 (mm) REVERT: Y 530 ASP cc_start: 0.7587 (t0) cc_final: 0.7346 (t0) REVERT: Y 543 GLN cc_start: 0.6934 (pp30) cc_final: 0.5954 (pp30) REVERT: Y 547 GLU cc_start: 0.7596 (pt0) cc_final: 0.6222 (pt0) REVERT: U 30 ARG cc_start: 0.7825 (ptp-110) cc_final: 0.7596 (ptp-110) REVERT: U 69 GLU cc_start: 0.7401 (tt0) cc_final: 0.7046 (tt0) REVERT: U 79 GLU cc_start: 0.7384 (pp20) cc_final: 0.7093 (pp20) REVERT: U 219 LEU cc_start: 0.8711 (tt) cc_final: 0.8483 (tt) REVERT: U 237 ILE cc_start: 0.8576 (tp) cc_final: 0.8275 (tt) REVERT: U 274 HIS cc_start: 0.8027 (t-90) cc_final: 0.7803 (t-90) REVERT: U 312 MET cc_start: 0.7896 (OUTLIER) cc_final: 0.7194 (mtm) REVERT: U 323 LEU cc_start: 0.8084 (OUTLIER) cc_final: 0.7845 (mt) REVERT: U 377 GLU cc_start: 0.7874 (mm-30) cc_final: 0.7632 (mm-30) REVERT: U 403 TYR cc_start: 0.7832 (t80) cc_final: 0.7591 (t80) REVERT: U 441 GLU cc_start: 0.6976 (mt-10) cc_final: 0.6729 (mt-10) REVERT: U 496 ASP cc_start: 0.7360 (m-30) cc_final: 0.6953 (m-30) REVERT: V 57 GLU cc_start: 0.6917 (tp30) cc_final: 0.6609 (tp30) REVERT: V 240 GLU cc_start: 0.7391 (tp30) cc_final: 0.7167 (tm-30) REVERT: V 241 LEU cc_start: 0.8464 (mt) cc_final: 0.8225 (mt) REVERT: V 249 GLN cc_start: 0.8113 (tm-30) cc_final: 0.7773 (tm-30) REVERT: V 250 LYS cc_start: 0.8472 (mmtm) cc_final: 0.7955 (mmmm) REVERT: V 279 ILE cc_start: 0.8602 (mm) cc_final: 0.8381 (mm) REVERT: V 284 SER cc_start: 0.8163 (p) cc_final: 0.7897 (m) REVERT: V 288 GLU cc_start: 0.7726 (tm-30) cc_final: 0.7431 (tm-30) REVERT: V 293 ASP cc_start: 0.7635 (t0) cc_final: 0.7260 (t70) REVERT: V 328 LYS cc_start: 0.8257 (mttt) cc_final: 0.7974 (mtmt) REVERT: V 397 ARG cc_start: 0.7103 (ptt90) cc_final: 0.6704 (ptt90) REVERT: V 417 TYR cc_start: 0.8748 (OUTLIER) cc_final: 0.7914 (m-80) REVERT: V 432 ASP cc_start: 0.7728 (p0) cc_final: 0.6865 (p0) REVERT: V 435 MET cc_start: 0.7881 (mpp) cc_final: 0.7220 (mpp) REVERT: V 441 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7700 (mm-30) REVERT: V 464 ASP cc_start: 0.8233 (t70) cc_final: 0.7950 (t0) REVERT: Z 55 LEU cc_start: 0.8685 (OUTLIER) cc_final: 0.7799 (mt) REVERT: Z 99 LYS cc_start: 0.7715 (mmtp) cc_final: 0.7210 (mmtp) REVERT: Z 105 GLN cc_start: 0.7628 (tm-30) cc_final: 0.7249 (tm-30) REVERT: Z 156 ILE cc_start: 0.7913 (pt) cc_final: 0.7557 (mt) REVERT: Z 185 GLU cc_start: 0.5916 (pm20) cc_final: 0.5692 (pm20) REVERT: Z 194 GLU cc_start: 0.6791 (mm-30) cc_final: 0.6549 (mm-30) REVERT: Z 273 LEU cc_start: 0.7596 (mp) cc_final: 0.7274 (mt) REVERT: Z 366 ILE cc_start: 0.8075 (tp) cc_final: 0.7850 (tp) REVERT: Z 374 GLN cc_start: 0.7108 (tp40) cc_final: 0.6654 (tp40) REVERT: Z 386 MET cc_start: 0.7175 (mmt) cc_final: 0.6285 (tmm) REVERT: Z 393 ILE cc_start: 0.8009 (tp) cc_final: 0.7518 (tp) REVERT: Z 431 ASN cc_start: 0.7325 (t0) cc_final: 0.6734 (t0) REVERT: Z 449 THR cc_start: 0.7885 (p) cc_final: 0.7482 (p) REVERT: Z 453 GLU cc_start: 0.6222 (mp0) cc_final: 0.5975 (mp0) REVERT: Z 457 THR cc_start: -0.2126 (OUTLIER) cc_final: -0.2397 (m) REVERT: R 43 LYS cc_start: 0.8417 (mmtt) cc_final: 0.8172 (mmtt) REVERT: R 189 TYR cc_start: 0.5800 (OUTLIER) cc_final: 0.4727 (t80) REVERT: R 191 ASN cc_start: 0.6100 (m-40) cc_final: 0.5750 (m110) REVERT: R 194 ASP cc_start: 0.6006 (t0) cc_final: 0.5744 (t0) REVERT: R 199 ASN cc_start: 0.7055 (m110) cc_final: 0.6626 (t0) REVERT: R 283 GLN cc_start: 0.6309 (OUTLIER) cc_final: 0.6016 (tt0) REVERT: R 294 LEU cc_start: 0.6885 (mt) cc_final: 0.6375 (mp) REVERT: R 304 GLN cc_start: 0.6520 (mt0) cc_final: 0.5934 (mm-40) REVERT: R 349 GLN cc_start: 0.6006 (mm-40) cc_final: 0.5641 (tm-30) REVERT: R 353 GLU cc_start: 0.6804 (tp30) cc_final: 0.6377 (tp30) REVERT: R 413 GLU cc_start: 0.5975 (pp20) cc_final: 0.5600 (pp20) REVERT: R 416 SER cc_start: 0.6067 (m) cc_final: 0.5425 (p) REVERT: R 445 ARG cc_start: 0.5855 (ptt180) cc_final: 0.5037 (ptt90) REVERT: R 456 GLU cc_start: 0.6115 (pm20) cc_final: 0.5766 (pm20) REVERT: R 470 TRP cc_start: 0.7145 (m100) cc_final: 0.6351 (m100) REVERT: C 28 MET cc_start: 0.6032 (mmm) cc_final: 0.5441 (tmm) REVERT: C 65 HIS cc_start: 0.7303 (OUTLIER) cc_final: 0.6836 (p-80) outliers start: 309 outliers final: 223 residues processed: 2475 average time/residue: 0.7221 time to fit residues: 2982.6814 Evaluate side-chains 2554 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 255 poor density : 2299 time to evaluate : 6.057 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain L residue 179 MET Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 30 LEU Chi-restraints excluded: chain D residue 34 GLU Chi-restraints excluded: chain A residue 35 LEU Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 190 GLU Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 252 ASP Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 269 TRP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 597 LEU Chi-restraints excluded: chain A residue 667 MET Chi-restraints excluded: chain A residue 673 ASP Chi-restraints excluded: chain A residue 705 ASP Chi-restraints excluded: chain A residue 766 LEU Chi-restraints excluded: chain A residue 770 TYR Chi-restraints excluded: chain A residue 871 ARG Chi-restraints excluded: chain A residue 897 THR Chi-restraints excluded: chain A residue 951 ILE Chi-restraints excluded: chain A residue 962 CYS Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1022 GLU Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1199 LYS Chi-restraints excluded: chain A residue 1239 THR Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1284 GLU Chi-restraints excluded: chain A residue 1312 ASN Chi-restraints excluded: chain A residue 1356 ASP Chi-restraints excluded: chain A residue 1361 ASP Chi-restraints excluded: chain A residue 1393 MET Chi-restraints excluded: chain A residue 1441 LEU Chi-restraints excluded: chain A residue 1472 LEU Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1797 ILE Chi-restraints excluded: chain A residue 1833 HIS Chi-restraints excluded: chain A residue 1877 LEU Chi-restraints excluded: chain A residue 1923 MET Chi-restraints excluded: chain N residue 70 VAL Chi-restraints excluded: chain N residue 82 ASP Chi-restraints excluded: chain N residue 112 LEU Chi-restraints excluded: chain N residue 149 LEU Chi-restraints excluded: chain N residue 161 LEU Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 173 ILE Chi-restraints excluded: chain N residue 181 LEU Chi-restraints excluded: chain N residue 233 CYS Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain N residue 365 LEU Chi-restraints excluded: chain N residue 374 LEU Chi-restraints excluded: chain N residue 383 GLU Chi-restraints excluded: chain N residue 387 LEU Chi-restraints excluded: chain N residue 391 VAL Chi-restraints excluded: chain N residue 396 ILE Chi-restraints excluded: chain N residue 513 ASP Chi-restraints excluded: chain N residue 514 LEU Chi-restraints excluded: chain N residue 523 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 HIS Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 555 HIS Chi-restraints excluded: chain N residue 563 ASP Chi-restraints excluded: chain N residue 564 MET Chi-restraints excluded: chain N residue 607 GLU Chi-restraints excluded: chain N residue 641 LEU Chi-restraints excluded: chain N residue 685 VAL Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 70 CYS Chi-restraints excluded: chain I residue 86 ASP Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 215 LYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 317 LEU Chi-restraints excluded: chain I residue 335 GLN Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 414 PHE Chi-restraints excluded: chain I residue 441 THR Chi-restraints excluded: chain I residue 443 LYS Chi-restraints excluded: chain I residue 455 HIS Chi-restraints excluded: chain I residue 492 THR Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 588 PHE Chi-restraints excluded: chain I residue 600 ILE Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 705 MET Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 47 THR Chi-restraints excluded: chain O residue 59 ARG Chi-restraints excluded: chain O residue 64 LEU Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 99 LEU Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 138 HIS Chi-restraints excluded: chain O residue 158 LEU Chi-restraints excluded: chain O residue 159 GLN Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 245 LYS Chi-restraints excluded: chain O residue 249 ASP Chi-restraints excluded: chain O residue 262 LEU Chi-restraints excluded: chain O residue 356 ASP Chi-restraints excluded: chain O residue 363 HIS Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 522 ASP Chi-restraints excluded: chain O residue 532 VAL Chi-restraints excluded: chain O residue 576 ASN Chi-restraints excluded: chain O residue 586 SER Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 667 VAL Chi-restraints excluded: chain O residue 691 ILE Chi-restraints excluded: chain O residue 694 LEU Chi-restraints excluded: chain S residue 328 VAL Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 123 MET Chi-restraints excluded: chain K residue 175 MET Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 211 LYS Chi-restraints excluded: chain K residue 239 GLU Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 371 MET Chi-restraints excluded: chain K residue 407 GLU Chi-restraints excluded: chain K residue 459 LYS Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 16 ASP Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 106 THR Chi-restraints excluded: chain J residue 8 VAL Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 23 ASP Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 89 GLU Chi-restraints excluded: chain J residue 115 CYS Chi-restraints excluded: chain J residue 491 LEU Chi-restraints excluded: chain J residue 536 MET Chi-restraints excluded: chain J residue 613 LEU Chi-restraints excluded: chain J residue 696 ILE Chi-restraints excluded: chain P residue 70 GLN Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 483 GLU Chi-restraints excluded: chain P residue 488 LEU Chi-restraints excluded: chain P residue 503 CYS Chi-restraints excluded: chain P residue 562 MET Chi-restraints excluded: chain P residue 690 ASP Chi-restraints excluded: chain P residue 748 LYS Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 128 ILE Chi-restraints excluded: chain Q residue 144 ASP Chi-restraints excluded: chain Q residue 179 GLN Chi-restraints excluded: chain Q residue 190 LEU Chi-restraints excluded: chain Q residue 194 CYS Chi-restraints excluded: chain Q residue 201 LEU Chi-restraints excluded: chain Q residue 253 LEU Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 332 THR Chi-restraints excluded: chain Q residue 346 VAL Chi-restraints excluded: chain Q residue 438 GLU Chi-restraints excluded: chain Q residue 454 VAL Chi-restraints excluded: chain Q residue 482 TYR Chi-restraints excluded: chain Q residue 523 ILE Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 207 LEU Chi-restraints excluded: chain Y residue 261 LEU Chi-restraints excluded: chain Y residue 294 PHE Chi-restraints excluded: chain Y residue 309 ASP Chi-restraints excluded: chain Y residue 314 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 446 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 467 LYS Chi-restraints excluded: chain Y residue 510 VAL Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain U residue 58 LEU Chi-restraints excluded: chain U residue 77 THR Chi-restraints excluded: chain U residue 80 ASP Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 280 ASP Chi-restraints excluded: chain U residue 283 LEU Chi-restraints excluded: chain U residue 312 MET Chi-restraints excluded: chain U residue 323 LEU Chi-restraints excluded: chain U residue 369 THR Chi-restraints excluded: chain U residue 428 LEU Chi-restraints excluded: chain U residue 553 ILE Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 193 VAL Chi-restraints excluded: chain V residue 207 LEU Chi-restraints excluded: chain V residue 215 ASP Chi-restraints excluded: chain V residue 260 SER Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 450 VAL Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 55 LEU Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 177 ASN Chi-restraints excluded: chain Z residue 223 THR Chi-restraints excluded: chain Z residue 239 TRP Chi-restraints excluded: chain Z residue 295 GLU Chi-restraints excluded: chain Z residue 394 ILE Chi-restraints excluded: chain Z residue 400 ILE Chi-restraints excluded: chain Z residue 429 MET Chi-restraints excluded: chain Z residue 457 THR Chi-restraints excluded: chain Z residue 464 LEU Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 161 LEU Chi-restraints excluded: chain R residue 174 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 190 LEU Chi-restraints excluded: chain R residue 201 LEU Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 243 LEU Chi-restraints excluded: chain R residue 283 GLN Chi-restraints excluded: chain R residue 341 ASN Chi-restraints excluded: chain R residue 366 HIS Chi-restraints excluded: chain R residue 459 VAL Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 43 ASP Chi-restraints excluded: chain C residue 57 MET Chi-restraints excluded: chain C residue 65 HIS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 883 random chunks: chunk 526 optimal weight: 2.9990 chunk 339 optimal weight: 2.9990 chunk 508 optimal weight: 0.0970 chunk 256 optimal weight: 8.9990 chunk 167 optimal weight: 4.9990 chunk 164 optimal weight: 3.9990 chunk 541 optimal weight: 2.9990 chunk 579 optimal weight: 0.6980 chunk 420 optimal weight: 2.9990 chunk 79 optimal weight: 3.9990 chunk 668 optimal weight: 2.9990 overall best weight: 1.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 60 GLN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 42 GLN A 135 GLN A1165 HIS A1182 ASN A1481 ASN ** A1591 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 84 GLN ** N 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 374 GLN I 577 ASN ** I 609 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 237 GLN ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 556 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 179 GLN ** K 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 68 ASN P 18 HIS P 174 GLN Q 45 GLN ** Q 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 426 HIS ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 177 ASN R 3 GLN ** R 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 423 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7518 moved from start: 0.3465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 72949 Z= 0.336 Angle : 0.701 14.527 98731 Z= 0.354 Chirality : 0.045 0.328 10986 Planarity : 0.005 0.071 12592 Dihedral : 4.550 32.286 9721 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 16.08 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.11 % Favored : 95.87 % Rotamer: Outliers : 4.34 % Allowed : 24.71 % Favored : 70.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.53 (0.09), residues: 8819 helix: 1.20 (0.07), residues: 5636 sheet: -0.37 (0.21), residues: 591 loop : -1.28 (0.12), residues: 2592 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP N 292 HIS 0.012 0.001 HIS P 495 PHE 0.062 0.002 PHE K 164 TYR 0.034 0.002 TYR A1891 ARG 0.015 0.001 ARG N 127 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2672 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 2336 time to evaluate : 6.074 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: L 63 LEU cc_start: 0.8834 (mt) cc_final: 0.8629 (mp) REVERT: L 179 MET cc_start: 0.6258 (OUTLIER) cc_final: 0.5907 (mtp) REVERT: D 13 THR cc_start: 0.9031 (OUTLIER) cc_final: 0.8801 (p) REVERT: D 30 LEU cc_start: 0.8426 (OUTLIER) cc_final: 0.7763 (tt) REVERT: D 33 GLN cc_start: 0.8038 (mt0) cc_final: 0.7477 (mt0) REVERT: D 34 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7785 (mt-10) REVERT: A 161 MET cc_start: 0.8454 (mmt) cc_final: 0.8159 (mpp) REVERT: A 172 SER cc_start: 0.8600 (t) cc_final: 0.8329 (p) REVERT: A 188 LEU cc_start: 0.8479 (OUTLIER) cc_final: 0.8247 (mp) REVERT: A 190 GLU cc_start: 0.7379 (OUTLIER) cc_final: 0.6959 (mm-30) REVERT: A 210 MET cc_start: 0.7356 (mmm) cc_final: 0.7155 (mmm) REVERT: A 264 ASN cc_start: 0.7911 (m-40) cc_final: 0.7243 (m-40) REVERT: A 504 VAL cc_start: 0.8575 (t) cc_final: 0.8261 (m) REVERT: A 587 ILE cc_start: 0.7977 (mt) cc_final: 0.7735 (mm) REVERT: A 639 VAL cc_start: 0.8548 (p) cc_final: 0.8246 (m) REVERT: A 771 GLU cc_start: 0.6231 (mm-30) cc_final: 0.5984 (mm-30) REVERT: A 972 GLU cc_start: 0.7579 (mp0) cc_final: 0.7210 (mp0) REVERT: A 1018 ASP cc_start: 0.7314 (p0) cc_final: 0.6661 (p0) REVERT: A 1065 GLU cc_start: 0.7494 (tp30) cc_final: 0.7186 (tp30) REVERT: A 1092 TYR cc_start: 0.8418 (t80) cc_final: 0.8186 (t80) REVERT: A 1131 MET cc_start: 0.8522 (OUTLIER) cc_final: 0.8242 (ptp) REVERT: A 1284 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7486 (pt0) REVERT: A 1286 GLU cc_start: 0.7735 (mp0) cc_final: 0.7177 (mp0) REVERT: A 1312 ASN cc_start: 0.8074 (OUTLIER) cc_final: 0.7782 (p0) REVERT: A 1356 ASP cc_start: 0.6567 (t70) cc_final: 0.6076 (t70) REVERT: A 1393 MET cc_start: 0.7912 (OUTLIER) cc_final: 0.6958 (tmm) REVERT: A 1397 ASP cc_start: 0.7971 (m-30) cc_final: 0.7600 (m-30) REVERT: A 1493 LYS cc_start: 0.8356 (mmmm) cc_final: 0.8071 (mtpp) REVERT: A 1527 MET cc_start: 0.8194 (mmm) cc_final: 0.7568 (mmm) REVERT: A 1549 GLU cc_start: 0.6719 (tp30) cc_final: 0.6448 (tp30) REVERT: A 1711 ASP cc_start: 0.7347 (p0) cc_final: 0.6865 (p0) REVERT: A 1748 LEU cc_start: 0.8539 (pp) cc_final: 0.8329 (mp) REVERT: A 1752 GLU cc_start: 0.7915 (tp30) cc_final: 0.7665 (tp30) REVERT: A 1756 LYS cc_start: 0.8429 (tppt) cc_final: 0.8146 (tppt) REVERT: A 1854 ASN cc_start: 0.8316 (t0) cc_final: 0.8077 (t0) REVERT: N 27 VAL cc_start: 0.8358 (t) cc_final: 0.8066 (p) REVERT: N 131 LEU cc_start: 0.8558 (tp) cc_final: 0.8192 (tp) REVERT: N 161 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8708 (mp) REVERT: N 171 GLU cc_start: 0.7350 (pp20) cc_final: 0.6760 (pp20) REVERT: N 186 GLN cc_start: 0.8009 (mm110) cc_final: 0.7106 (tp-100) REVERT: N 242 GLN cc_start: 0.7599 (mm-40) cc_final: 0.7018 (mm-40) REVERT: N 245 GLN cc_start: 0.7559 (mm-40) cc_final: 0.7214 (mm-40) REVERT: N 294 GLU cc_start: 0.8109 (mm-30) cc_final: 0.7433 (tp30) REVERT: N 325 ARG cc_start: 0.7654 (ttp80) cc_final: 0.7416 (ttp80) REVERT: N 359 GLU cc_start: 0.7499 (mm-30) cc_final: 0.7196 (mm-30) REVERT: N 364 CYS cc_start: 0.7928 (m) cc_final: 0.7631 (m) REVERT: N 379 LYS cc_start: 0.8341 (mmmm) cc_final: 0.8054 (mmmm) REVERT: N 384 THR cc_start: 0.8322 (t) cc_final: 0.8099 (t) REVERT: N 400 TYR cc_start: 0.8168 (t80) cc_final: 0.7904 (t80) REVERT: N 425 ARG cc_start: 0.8172 (mtp85) cc_final: 0.7725 (mtp85) REVERT: N 437 GLN cc_start: 0.7524 (mm-40) cc_final: 0.7256 (mm-40) REVERT: N 511 SER cc_start: 0.7266 (t) cc_final: 0.6928 (t) REVERT: N 540 ARG cc_start: 0.6654 (OUTLIER) cc_final: 0.6219 (pmt-80) REVERT: N 543 GLU cc_start: 0.7516 (pp20) cc_final: 0.6839 (pp20) REVERT: N 560 MET cc_start: 0.7215 (mmt) cc_final: 0.6915 (mmt) REVERT: N 632 MET cc_start: 0.6693 (mpp) cc_final: 0.6242 (mpp) REVERT: N 641 LEU cc_start: 0.7056 (OUTLIER) cc_final: 0.6718 (tp) REVERT: I 12 ARG cc_start: 0.7376 (tpp80) cc_final: 0.6998 (ttp-170) REVERT: I 28 TRP cc_start: 0.7710 (m100) cc_final: 0.7296 (m100) REVERT: I 31 LYS cc_start: 0.7763 (mtpp) cc_final: 0.7450 (ttmm) REVERT: I 53 HIS cc_start: 0.7245 (t-90) cc_final: 0.6966 (t70) REVERT: I 68 VAL cc_start: 0.8625 (OUTLIER) cc_final: 0.8408 (m) REVERT: I 95 VAL cc_start: 0.8878 (m) cc_final: 0.8564 (p) REVERT: I 162 ASP cc_start: 0.7441 (p0) cc_final: 0.7101 (p0) REVERT: I 163 GLU cc_start: 0.7845 (pp20) cc_final: 0.7381 (pp20) REVERT: I 281 MET cc_start: 0.6395 (tpt) cc_final: 0.5782 (tpt) REVERT: I 285 SER cc_start: 0.7110 (t) cc_final: 0.6570 (p) REVERT: I 289 LYS cc_start: 0.8054 (mmpt) cc_final: 0.7744 (mtpt) REVERT: I 302 ASP cc_start: 0.8204 (t0) cc_final: 0.7832 (t0) REVERT: I 303 GLU cc_start: 0.7320 (tt0) cc_final: 0.6768 (tt0) REVERT: I 332 LYS cc_start: 0.8021 (pptt) cc_final: 0.7708 (pptt) REVERT: I 369 MET cc_start: 0.7505 (ttt) cc_final: 0.7110 (ttt) REVERT: I 408 ASP cc_start: 0.7997 (t70) cc_final: 0.7719 (t0) REVERT: I 419 ARG cc_start: 0.8102 (mtp-110) cc_final: 0.7787 (ttp-170) REVERT: I 423 VAL cc_start: 0.8855 (p) cc_final: 0.8535 (t) REVERT: I 425 MET cc_start: 0.7978 (mmm) cc_final: 0.7648 (mpp) REVERT: I 492 THR cc_start: 0.7808 (OUTLIER) cc_final: 0.7590 (t) REVERT: I 520 LYS cc_start: 0.8301 (mmtm) cc_final: 0.8053 (mptt) REVERT: I 557 TYR cc_start: 0.7958 (p90) cc_final: 0.7257 (p90) REVERT: I 642 GLN cc_start: 0.8046 (tt0) cc_final: 0.7726 (tt0) REVERT: I 717 MET cc_start: 0.3850 (OUTLIER) cc_final: 0.3531 (tpp) REVERT: I 729 LYS cc_start: 0.8191 (mptt) cc_final: 0.7716 (mptt) REVERT: I 739 ARG cc_start: 0.6699 (mtt90) cc_final: 0.6352 (mtt180) REVERT: O 89 LEU cc_start: 0.8157 (OUTLIER) cc_final: 0.7940 (mp) REVERT: O 94 GLN cc_start: 0.8197 (tp40) cc_final: 0.7767 (tm-30) REVERT: O 135 PHE cc_start: 0.8594 (t80) cc_final: 0.8238 (t80) REVERT: O 138 HIS cc_start: 0.8591 (OUTLIER) cc_final: 0.8274 (m170) REVERT: O 143 TYR cc_start: 0.8588 (t80) cc_final: 0.8264 (t80) REVERT: O 238 LYS cc_start: 0.7968 (mmtp) cc_final: 0.7748 (mmmm) REVERT: O 240 LEU cc_start: 0.8468 (mt) cc_final: 0.8216 (mp) REVERT: O 246 PHE cc_start: 0.8321 (m-10) cc_final: 0.8082 (m-10) REVERT: O 293 GLU cc_start: 0.7323 (tt0) cc_final: 0.6989 (tt0) REVERT: O 334 SER cc_start: 0.8307 (m) cc_final: 0.7904 (t) REVERT: O 367 LYS cc_start: 0.8696 (tptt) cc_final: 0.8407 (mmmm) REVERT: O 406 ASP cc_start: 0.7481 (m-30) cc_final: 0.7263 (m-30) REVERT: O 437 MET cc_start: 0.8344 (mmm) cc_final: 0.8105 (mpp) REVERT: O 466 PHE cc_start: 0.8244 (m-80) cc_final: 0.7839 (m-80) REVERT: O 475 GLU cc_start: 0.7901 (mt-10) cc_final: 0.7646 (mt-10) REVERT: O 532 VAL cc_start: 0.9158 (OUTLIER) cc_final: 0.8936 (t) REVERT: O 557 MET cc_start: 0.7548 (mmm) cc_final: 0.7007 (mmm) REVERT: O 565 GLN cc_start: 0.8115 (mm-40) cc_final: 0.7818 (mt0) REVERT: O 568 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8607 (tp) REVERT: O 576 ASN cc_start: 0.7663 (p0) cc_final: 0.7403 (p0) REVERT: O 646 MET cc_start: 0.7277 (ppp) cc_final: 0.6844 (ppp) REVERT: O 735 MET cc_start: 0.6438 (ptp) cc_final: 0.6123 (ptp) REVERT: O 739 GLN cc_start: 0.7227 (mt0) cc_final: 0.6996 (mt0) REVERT: S 120 ASN cc_start: 0.7265 (t0) cc_final: 0.6831 (t0) REVERT: S 330 LYS cc_start: 0.7002 (tttp) cc_final: 0.6739 (tttp) REVERT: S 367 LYS cc_start: 0.8412 (mmtt) cc_final: 0.7975 (mmtt) REVERT: S 414 HIS cc_start: 0.7072 (OUTLIER) cc_final: 0.6560 (p90) REVERT: S 438 LYS cc_start: 0.7968 (mmmt) cc_final: 0.7532 (mmmt) REVERT: S 442 LYS cc_start: 0.7969 (pptt) cc_final: 0.7549 (pptt) REVERT: K 73 ARG cc_start: 0.8089 (ttp-110) cc_final: 0.7880 (ttm110) REVERT: K 88 GLN cc_start: 0.7639 (mm-40) cc_final: 0.6977 (tm-30) REVERT: K 129 LYS cc_start: 0.8333 (mmtp) cc_final: 0.8114 (mmtp) REVERT: K 155 GLU cc_start: 0.8369 (tp30) cc_final: 0.7968 (mm-30) REVERT: K 202 ARG cc_start: 0.8101 (ttm170) cc_final: 0.7757 (ttm-80) REVERT: K 211 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.8113 (mmtp) REVERT: K 279 ASN cc_start: 0.7510 (t0) cc_final: 0.6953 (t0) REVERT: K 283 GLU cc_start: 0.8308 (tt0) cc_final: 0.7776 (mt-10) REVERT: K 311 MET cc_start: 0.8055 (OUTLIER) cc_final: 0.7759 (ttp) REVERT: K 331 LYS cc_start: 0.8498 (pttt) cc_final: 0.8190 (ptmm) REVERT: K 380 LEU cc_start: 0.8619 (mm) cc_final: 0.8403 (mt) REVERT: K 500 ASP cc_start: 0.8224 (OUTLIER) cc_final: 0.7699 (m-30) REVERT: H 79 MET cc_start: 0.7962 (mmm) cc_final: 0.7630 (mmt) REVERT: H 102 LEU cc_start: 0.8794 (OUTLIER) cc_final: 0.8485 (mt) REVERT: J 6 GLU cc_start: 0.7791 (pm20) cc_final: 0.7300 (pm20) REVERT: J 27 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.8270 (tp) REVERT: J 29 GLU cc_start: 0.7293 (pt0) cc_final: 0.7005 (mt-10) REVERT: J 39 GLU cc_start: 0.7476 (mp0) cc_final: 0.7191 (mp0) REVERT: J 42 PHE cc_start: 0.8747 (t80) cc_final: 0.8420 (t80) REVERT: J 144 LEU cc_start: 0.7759 (mp) cc_final: 0.7502 (mp) REVERT: J 493 SER cc_start: 0.8387 (p) cc_final: 0.8054 (t) REVERT: J 519 GLU cc_start: 0.7778 (pp20) cc_final: 0.7479 (tm-30) REVERT: J 643 MET cc_start: 0.7690 (ttp) cc_final: 0.7356 (ttp) REVERT: J 720 LYS cc_start: 0.8498 (ttmm) cc_final: 0.8110 (ttmm) REVERT: J 732 ILE cc_start: 0.8012 (mm) cc_final: 0.7696 (mm) REVERT: P 145 ASN cc_start: 0.7715 (t0) cc_final: 0.7506 (t0) REVERT: P 460 GLU cc_start: 0.7025 (tp30) cc_final: 0.6468 (tp30) REVERT: P 462 LEU cc_start: 0.8567 (tp) cc_final: 0.8289 (tt) REVERT: P 493 SER cc_start: 0.7716 (p) cc_final: 0.7362 (t) REVERT: P 610 GLU cc_start: 0.7263 (mm-30) cc_final: 0.7026 (mm-30) REVERT: P 652 SER cc_start: 0.8607 (m) cc_final: 0.8324 (p) REVERT: P 713 LEU cc_start: 0.8418 (mt) cc_final: 0.8164 (mt) REVERT: P 718 LYS cc_start: 0.7477 (mmmm) cc_final: 0.7135 (mmmm) REVERT: P 729 LEU cc_start: 0.8615 (tp) cc_final: 0.8285 (tt) REVERT: P 762 TRP cc_start: 0.8178 (t60) cc_final: 0.7954 (t60) REVERT: P 765 ASP cc_start: 0.7737 (t0) cc_final: 0.7341 (t0) REVERT: Q 12 GLN cc_start: 0.7242 (tm130) cc_final: 0.6629 (tm130) REVERT: Q 129 LYS cc_start: 0.8735 (mmtp) cc_final: 0.8419 (mmtm) REVERT: Q 146 ARG cc_start: 0.7677 (ptp90) cc_final: 0.7403 (mtm-85) REVERT: Q 152 SER cc_start: 0.8353 (m) cc_final: 0.8036 (t) REVERT: Q 155 GLU cc_start: 0.7314 (tp30) cc_final: 0.6825 (tp30) REVERT: Q 202 ARG cc_start: 0.8163 (ttm110) cc_final: 0.7809 (mtm110) REVERT: Q 294 LEU cc_start: 0.8548 (mp) cc_final: 0.8313 (mt) REVERT: Q 373 TYR cc_start: 0.8294 (m-80) cc_final: 0.7826 (m-80) REVERT: Q 377 GLU cc_start: 0.8319 (mm-30) cc_final: 0.7983 (tp30) REVERT: Q 445 GLU cc_start: 0.7479 (pp20) cc_final: 0.7082 (tm-30) REVERT: Q 525 MET cc_start: 0.8327 (mmp) cc_final: 0.7903 (mmm) REVERT: Q 533 TYR cc_start: 0.6914 (m-10) cc_final: 0.6707 (m-10) REVERT: Y 50 HIS cc_start: 0.7008 (m90) cc_final: 0.6474 (m90) REVERT: Y 79 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.8033 (tt) REVERT: Y 85 ASP cc_start: 0.7038 (t0) cc_final: 0.6233 (t0) REVERT: Y 241 LYS cc_start: 0.8099 (ptpt) cc_final: 0.7872 (ptpt) REVERT: Y 298 GLN cc_start: 0.8073 (tp40) cc_final: 0.7822 (tp40) REVERT: Y 406 ARG cc_start: 0.7334 (tpp80) cc_final: 0.6613 (tpt170) REVERT: Y 515 LEU cc_start: 0.7997 (tp) cc_final: 0.7792 (tt) REVERT: Y 547 GLU cc_start: 0.7611 (pt0) cc_final: 0.7063 (pt0) REVERT: Y 552 MET cc_start: 0.7869 (tpp) cc_final: 0.6926 (tpp) REVERT: U 69 GLU cc_start: 0.7448 (tt0) cc_final: 0.7185 (tt0) REVERT: U 79 GLU cc_start: 0.7434 (pp20) cc_final: 0.7114 (pp20) REVERT: U 219 LEU cc_start: 0.8763 (tt) cc_final: 0.8540 (tt) REVERT: U 237 ILE cc_start: 0.8653 (tp) cc_final: 0.8385 (tt) REVERT: U 274 HIS cc_start: 0.8103 (t-90) cc_final: 0.7882 (t-90) REVERT: U 312 MET cc_start: 0.7896 (OUTLIER) cc_final: 0.7243 (mtm) REVERT: U 323 LEU cc_start: 0.8193 (OUTLIER) cc_final: 0.7975 (mt) REVERT: U 377 GLU cc_start: 0.7885 (mm-30) cc_final: 0.7637 (mm-30) REVERT: U 403 TYR cc_start: 0.7877 (t80) cc_final: 0.7610 (t80) REVERT: U 441 GLU cc_start: 0.6986 (mt-10) cc_final: 0.6732 (mt-10) REVERT: U 496 ASP cc_start: 0.7371 (m-30) cc_final: 0.6970 (m-30) REVERT: V 57 GLU cc_start: 0.7055 (tp30) cc_final: 0.6745 (tp30) REVERT: V 241 LEU cc_start: 0.8476 (mt) cc_final: 0.8206 (mt) REVERT: V 249 GLN cc_start: 0.8126 (tm-30) cc_final: 0.7785 (tm-30) REVERT: V 250 LYS cc_start: 0.8466 (mmtm) cc_final: 0.7967 (mmmm) REVERT: V 284 SER cc_start: 0.8191 (p) cc_final: 0.7924 (m) REVERT: V 288 GLU cc_start: 0.7744 (tm-30) cc_final: 0.7459 (tm-30) REVERT: V 293 ASP cc_start: 0.7663 (t0) cc_final: 0.7284 (t70) REVERT: V 328 LYS cc_start: 0.8310 (mttt) cc_final: 0.8013 (mtmt) REVERT: V 345 SER cc_start: 0.9107 (m) cc_final: 0.8882 (t) REVERT: V 397 ARG cc_start: 0.7153 (ptt90) cc_final: 0.6765 (ptt90) REVERT: V 417 TYR cc_start: 0.8799 (OUTLIER) cc_final: 0.7970 (m-80) REVERT: V 432 ASP cc_start: 0.7746 (p0) cc_final: 0.6434 (p0) REVERT: V 435 MET cc_start: 0.7964 (mpp) cc_final: 0.7294 (mpp) REVERT: Z 55 LEU cc_start: 0.8730 (OUTLIER) cc_final: 0.7863 (mt) REVERT: Z 99 LYS cc_start: 0.7820 (mmtp) cc_final: 0.7288 (mmtp) REVERT: Z 156 ILE cc_start: 0.7966 (pt) cc_final: 0.7625 (mt) REVERT: Z 185 GLU cc_start: 0.6014 (pm20) cc_final: 0.5783 (pm20) REVERT: Z 194 GLU cc_start: 0.6727 (mm-30) cc_final: 0.6519 (mm-30) REVERT: Z 318 GLU cc_start: 0.6434 (pp20) cc_final: 0.5732 (tm-30) REVERT: Z 366 ILE cc_start: 0.8112 (tp) cc_final: 0.7897 (tp) REVERT: Z 374 GLN cc_start: 0.7142 (tp40) cc_final: 0.6672 (tp40) REVERT: Z 386 MET cc_start: 0.7219 (mmt) cc_final: 0.6339 (tmm) REVERT: Z 393 ILE cc_start: 0.8068 (tp) cc_final: 0.7587 (tp) REVERT: Z 424 ARG cc_start: 0.7038 (tpt90) cc_final: 0.6656 (tpt90) REVERT: Z 431 ASN cc_start: 0.7422 (t0) cc_final: 0.6846 (t0) REVERT: Z 453 GLU cc_start: 0.6271 (mp0) cc_final: 0.6018 (mp0) REVERT: Z 457 THR cc_start: -0.2072 (OUTLIER) cc_final: -0.2341 (m) REVERT: R 43 LYS cc_start: 0.8421 (mmtt) cc_final: 0.8189 (mmtt) REVERT: R 156 LYS cc_start: 0.8307 (mmmm) cc_final: 0.8089 (mmtm) REVERT: R 189 TYR cc_start: 0.5847 (OUTLIER) cc_final: 0.4676 (t80) REVERT: R 194 ASP cc_start: 0.5987 (t0) cc_final: 0.5725 (t0) REVERT: R 199 ASN cc_start: 0.7132 (m110) cc_final: 0.6870 (t0) REVERT: R 294 LEU cc_start: 0.6698 (mt) cc_final: 0.6434 (mp) REVERT: R 304 GLN cc_start: 0.6492 (mt0) cc_final: 0.5879 (mm-40) REVERT: R 349 GLN cc_start: 0.6096 (mm-40) cc_final: 0.5783 (tm-30) REVERT: R 353 GLU cc_start: 0.6820 (tp30) cc_final: 0.6444 (tp30) REVERT: R 413 GLU cc_start: 0.5975 (pp20) cc_final: 0.5711 (pp20) REVERT: R 416 SER cc_start: 0.6047 (m) cc_final: 0.5407 (p) REVERT: R 445 ARG cc_start: 0.5795 (ptt180) cc_final: 0.4903 (ptt90) REVERT: R 456 GLU cc_start: 0.6140 (pm20) cc_final: 0.5766 (pm20) REVERT: R 470 TRP cc_start: 0.7125 (m100) cc_final: 0.6300 (m100) REVERT: C 28 MET cc_start: 0.6153 (mmm) cc_final: 0.5561 (mmm) REVERT: C 65 HIS cc_start: 0.7254 (OUTLIER) cc_final: 0.6854 (p-80) outliers start: 336 outliers final: 247 residues processed: 2490 average time/residue: 0.7151 time to fit residues: 2974.7023 Evaluate side-chains 2564 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 281 poor density : 2283 time to evaluate : 6.125 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain L residue 179 MET Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain D residue 20 LEU Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 30 LEU Chi-restraints excluded: chain D residue 34 GLU Chi-restraints excluded: chain A residue 35 LEU Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 190 GLU Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 252 ASP Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 597 LEU Chi-restraints excluded: chain A residue 667 MET Chi-restraints excluded: chain A residue 673 ASP Chi-restraints excluded: chain A residue 705 ASP Chi-restraints excluded: chain A residue 766 LEU Chi-restraints excluded: chain A residue 770 TYR Chi-restraints excluded: chain A residue 871 ARG Chi-restraints excluded: chain A residue 897 THR Chi-restraints excluded: chain A residue 951 ILE Chi-restraints excluded: chain A residue 962 CYS Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1022 GLU Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1199 LYS Chi-restraints excluded: chain A residue 1239 THR Chi-restraints excluded: chain A residue 1243 LEU Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1284 GLU Chi-restraints excluded: chain A residue 1312 ASN Chi-restraints excluded: chain A residue 1393 MET Chi-restraints excluded: chain A residue 1441 LEU Chi-restraints excluded: chain A residue 1458 SER Chi-restraints excluded: chain A residue 1472 LEU Chi-restraints excluded: chain A residue 1499 LEU Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1797 ILE Chi-restraints excluded: chain A residue 1833 HIS Chi-restraints excluded: chain A residue 1877 LEU Chi-restraints excluded: chain A residue 1923 MET Chi-restraints excluded: chain N residue 70 VAL Chi-restraints excluded: chain N residue 82 ASP Chi-restraints excluded: chain N residue 112 LEU Chi-restraints excluded: chain N residue 153 VAL Chi-restraints excluded: chain N residue 161 LEU Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 173 ILE Chi-restraints excluded: chain N residue 181 LEU Chi-restraints excluded: chain N residue 233 CYS Chi-restraints excluded: chain N residue 256 VAL Chi-restraints excluded: chain N residue 365 LEU Chi-restraints excluded: chain N residue 374 LEU Chi-restraints excluded: chain N residue 383 GLU Chi-restraints excluded: chain N residue 396 ILE Chi-restraints excluded: chain N residue 436 ARG Chi-restraints excluded: chain N residue 456 LEU Chi-restraints excluded: chain N residue 514 LEU Chi-restraints excluded: chain N residue 523 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 HIS Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 547 LEU Chi-restraints excluded: chain N residue 555 HIS Chi-restraints excluded: chain N residue 563 ASP Chi-restraints excluded: chain N residue 564 MET Chi-restraints excluded: chain N residue 607 GLU Chi-restraints excluded: chain N residue 641 LEU Chi-restraints excluded: chain N residue 685 VAL Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 70 CYS Chi-restraints excluded: chain I residue 86 ASP Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 110 VAL Chi-restraints excluded: chain I residue 136 ASN Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 215 LYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 317 LEU Chi-restraints excluded: chain I residue 335 GLN Chi-restraints excluded: chain I residue 356 SER Chi-restraints excluded: chain I residue 381 LEU Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 441 THR Chi-restraints excluded: chain I residue 443 LYS Chi-restraints excluded: chain I residue 455 HIS Chi-restraints excluded: chain I residue 487 VAL Chi-restraints excluded: chain I residue 492 THR Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 588 PHE Chi-restraints excluded: chain I residue 600 ILE Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 705 MET Chi-restraints excluded: chain I residue 717 MET Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 47 THR Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 99 LEU Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 138 HIS Chi-restraints excluded: chain O residue 158 LEU Chi-restraints excluded: chain O residue 159 GLN Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 245 LYS Chi-restraints excluded: chain O residue 249 ASP Chi-restraints excluded: chain O residue 259 LEU Chi-restraints excluded: chain O residue 262 LEU Chi-restraints excluded: chain O residue 356 ASP Chi-restraints excluded: chain O residue 359 VAL Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 522 ASP Chi-restraints excluded: chain O residue 532 VAL Chi-restraints excluded: chain O residue 568 LEU Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 577 THR Chi-restraints excluded: chain O residue 586 SER Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 667 VAL Chi-restraints excluded: chain O residue 691 ILE Chi-restraints excluded: chain O residue 694 LEU Chi-restraints excluded: chain O residue 717 GLN Chi-restraints excluded: chain S residue 328 VAL Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 407 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 123 MET Chi-restraints excluded: chain K residue 175 MET Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 211 LYS Chi-restraints excluded: chain K residue 239 GLU Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 407 GLU Chi-restraints excluded: chain K residue 473 VAL Chi-restraints excluded: chain K residue 500 ASP Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 16 ASP Chi-restraints excluded: chain M residue 24 LEU Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 106 THR Chi-restraints excluded: chain J residue 8 VAL Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 23 ASP Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 67 THR Chi-restraints excluded: chain J residue 104 ASP Chi-restraints excluded: chain J residue 115 CYS Chi-restraints excluded: chain J residue 491 LEU Chi-restraints excluded: chain J residue 536 MET Chi-restraints excluded: chain J residue 613 LEU Chi-restraints excluded: chain J residue 696 ILE Chi-restraints excluded: chain P residue 70 GLN Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 483 GLU Chi-restraints excluded: chain P residue 488 LEU Chi-restraints excluded: chain P residue 503 CYS Chi-restraints excluded: chain P residue 562 MET Chi-restraints excluded: chain P residue 690 ASP Chi-restraints excluded: chain P residue 748 LYS Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 128 ILE Chi-restraints excluded: chain Q residue 179 GLN Chi-restraints excluded: chain Q residue 190 LEU Chi-restraints excluded: chain Q residue 253 LEU Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 267 CYS Chi-restraints excluded: chain Q residue 332 THR Chi-restraints excluded: chain Q residue 346 VAL Chi-restraints excluded: chain Q residue 435 ILE Chi-restraints excluded: chain Q residue 438 GLU Chi-restraints excluded: chain Q residue 454 VAL Chi-restraints excluded: chain Q residue 491 LEU Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 147 THR Chi-restraints excluded: chain Y residue 207 LEU Chi-restraints excluded: chain Y residue 261 LEU Chi-restraints excluded: chain Y residue 294 PHE Chi-restraints excluded: chain Y residue 309 ASP Chi-restraints excluded: chain Y residue 314 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 446 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 467 LYS Chi-restraints excluded: chain Y residue 510 VAL Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain U residue 58 LEU Chi-restraints excluded: chain U residue 77 THR Chi-restraints excluded: chain U residue 80 ASP Chi-restraints excluded: chain U residue 166 GLU Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 280 ASP Chi-restraints excluded: chain U residue 283 LEU Chi-restraints excluded: chain U residue 312 MET Chi-restraints excluded: chain U residue 323 LEU Chi-restraints excluded: chain U residue 369 THR Chi-restraints excluded: chain U residue 428 LEU Chi-restraints excluded: chain U residue 553 ILE Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 134 THR Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 193 VAL Chi-restraints excluded: chain V residue 207 LEU Chi-restraints excluded: chain V residue 213 ILE Chi-restraints excluded: chain V residue 215 ASP Chi-restraints excluded: chain V residue 248 LEU Chi-restraints excluded: chain V residue 260 SER Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 408 THR Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 450 VAL Chi-restraints excluded: chain V residue 476 LEU Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 55 LEU Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 177 ASN Chi-restraints excluded: chain Z residue 223 THR Chi-restraints excluded: chain Z residue 239 TRP Chi-restraints excluded: chain Z residue 289 ASN Chi-restraints excluded: chain Z residue 394 ILE Chi-restraints excluded: chain Z residue 400 ILE Chi-restraints excluded: chain Z residue 429 MET Chi-restraints excluded: chain Z residue 442 GLN Chi-restraints excluded: chain Z residue 457 THR Chi-restraints excluded: chain Z residue 464 LEU Chi-restraints excluded: chain R residue 9 LEU Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 161 LEU Chi-restraints excluded: chain R residue 174 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 190 LEU Chi-restraints excluded: chain R residue 201 LEU Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 232 VAL Chi-restraints excluded: chain R residue 243 LEU Chi-restraints excluded: chain R residue 283 GLN Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 297 ASP Chi-restraints excluded: chain R residue 341 ASN Chi-restraints excluded: chain R residue 366 HIS Chi-restraints excluded: chain R residue 439 LEU Chi-restraints excluded: chain R residue 459 VAL Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 43 ASP Chi-restraints excluded: chain C residue 57 MET Chi-restraints excluded: chain C residue 65 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 883 random chunks: chunk 774 optimal weight: 3.9990 chunk 815 optimal weight: 0.1980 chunk 743 optimal weight: 4.9990 chunk 793 optimal weight: 0.6980 chunk 477 optimal weight: 0.6980 chunk 345 optimal weight: 2.9990 chunk 622 optimal weight: 0.6980 chunk 243 optimal weight: 5.9990 chunk 716 optimal weight: 1.9990 chunk 750 optimal weight: 9.9990 chunk 790 optimal weight: 0.9980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 60 GLN ** L 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 42 GLN A 645 HIS A1165 HIS A1481 ASN ** A1591 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 84 GLN ** N 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 290 HIS ** N 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 374 GLN ** O 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 556 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 179 GLN ** K 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 14 GLN P 18 HIS Q 20 GLN ** Q 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 83 HIS Y 105 GLN Y 106 GLN Y 166 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 355 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 177 ASN R 191 ASN ** R 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 394 GLN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 423 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7464 moved from start: 0.3507 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 72949 Z= 0.207 Angle : 0.675 15.196 98731 Z= 0.335 Chirality : 0.042 0.272 10986 Planarity : 0.004 0.069 12592 Dihedral : 4.456 31.992 9721 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 14.83 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.55 % Favored : 96.43 % Rotamer: Outliers : 3.81 % Allowed : 25.65 % Favored : 70.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.72 (0.09), residues: 8819 helix: 1.35 (0.07), residues: 5620 sheet: -0.24 (0.22), residues: 578 loop : -1.22 (0.12), residues: 2621 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP N 292 HIS 0.009 0.001 HIS Z 89 PHE 0.066 0.002 PHE K 164 TYR 0.050 0.001 TYR Y 100 ARG 0.019 0.001 ARG N 127 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2626 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 2331 time to evaluate : 6.100 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: L 179 MET cc_start: 0.6132 (OUTLIER) cc_final: 0.5824 (mtp) REVERT: D 30 LEU cc_start: 0.8326 (OUTLIER) cc_final: 0.7922 (tp) REVERT: D 33 GLN cc_start: 0.8026 (mt0) cc_final: 0.7445 (mt0) REVERT: D 34 GLU cc_start: 0.8034 (OUTLIER) cc_final: 0.7792 (mt-10) REVERT: D 40 TRP cc_start: 0.8421 (t60) cc_final: 0.8111 (t60) REVERT: A 161 MET cc_start: 0.8452 (mmt) cc_final: 0.8166 (mpp) REVERT: A 172 SER cc_start: 0.8632 (t) cc_final: 0.8338 (p) REVERT: A 188 LEU cc_start: 0.8312 (OUTLIER) cc_final: 0.8065 (mp) REVERT: A 264 ASN cc_start: 0.7833 (m-40) cc_final: 0.7212 (m-40) REVERT: A 404 VAL cc_start: 0.8947 (t) cc_final: 0.8723 (p) REVERT: A 504 VAL cc_start: 0.8537 (t) cc_final: 0.8238 (m) REVERT: A 639 VAL cc_start: 0.8520 (p) cc_final: 0.8233 (m) REVERT: A 960 TYR cc_start: 0.8674 (t80) cc_final: 0.8279 (t80) REVERT: A 1018 ASP cc_start: 0.7220 (p0) cc_final: 0.6591 (p0) REVERT: A 1065 GLU cc_start: 0.7473 (tp30) cc_final: 0.7150 (tp30) REVERT: A 1092 TYR cc_start: 0.8390 (t80) cc_final: 0.8163 (t80) REVERT: A 1131 MET cc_start: 0.8483 (OUTLIER) cc_final: 0.8058 (ptp) REVERT: A 1284 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7554 (pt0) REVERT: A 1285 MET cc_start: 0.8283 (mmt) cc_final: 0.8050 (mmt) REVERT: A 1286 GLU cc_start: 0.7702 (mp0) cc_final: 0.7158 (mp0) REVERT: A 1312 ASN cc_start: 0.8075 (OUTLIER) cc_final: 0.7787 (p0) REVERT: A 1356 ASP cc_start: 0.6514 (t70) cc_final: 0.6060 (t70) REVERT: A 1527 MET cc_start: 0.8158 (mmm) cc_final: 0.7548 (mmm) REVERT: A 1549 GLU cc_start: 0.6622 (tp30) cc_final: 0.6399 (tp30) REVERT: A 1711 ASP cc_start: 0.7295 (p0) cc_final: 0.6805 (p0) REVERT: A 1752 GLU cc_start: 0.7856 (tp30) cc_final: 0.7596 (tp30) REVERT: A 1756 LYS cc_start: 0.8367 (tppt) cc_final: 0.8081 (tppt) REVERT: A 1854 ASN cc_start: 0.8254 (t0) cc_final: 0.8020 (t0) REVERT: N 27 VAL cc_start: 0.8338 (t) cc_final: 0.8035 (p) REVERT: N 131 LEU cc_start: 0.8529 (tp) cc_final: 0.8165 (tp) REVERT: N 154 HIS cc_start: 0.7743 (m-70) cc_final: 0.7397 (m90) REVERT: N 161 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8492 (mp) REVERT: N 162 PHE cc_start: 0.7871 (m-80) cc_final: 0.7558 (m-80) REVERT: N 171 GLU cc_start: 0.7173 (pp20) cc_final: 0.6569 (pp20) REVERT: N 186 GLN cc_start: 0.8030 (mm110) cc_final: 0.7356 (tp-100) REVERT: N 242 GLN cc_start: 0.7548 (mm-40) cc_final: 0.6913 (mm-40) REVERT: N 294 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7453 (tp30) REVERT: N 325 ARG cc_start: 0.7637 (ttp80) cc_final: 0.7427 (ttp80) REVERT: N 359 GLU cc_start: 0.7451 (mm-30) cc_final: 0.7138 (mm-30) REVERT: N 364 CYS cc_start: 0.7944 (m) cc_final: 0.7723 (m) REVERT: N 365 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.8102 (mp) REVERT: N 379 LYS cc_start: 0.8299 (mmmm) cc_final: 0.8037 (mmmm) REVERT: N 384 THR cc_start: 0.8224 (t) cc_final: 0.8006 (t) REVERT: N 400 TYR cc_start: 0.8153 (t80) cc_final: 0.7868 (t80) REVERT: N 425 ARG cc_start: 0.8092 (mtp85) cc_final: 0.7640 (mtp85) REVERT: N 437 GLN cc_start: 0.7473 (mm-40) cc_final: 0.7222 (mm-40) REVERT: N 497 ARG cc_start: 0.8230 (mtt90) cc_final: 0.7399 (mtt180) REVERT: N 505 LEU cc_start: 0.8820 (mm) cc_final: 0.8505 (mp) REVERT: N 511 SER cc_start: 0.7147 (t) cc_final: 0.6814 (t) REVERT: N 540 ARG cc_start: 0.6633 (OUTLIER) cc_final: 0.6179 (pmt-80) REVERT: N 543 GLU cc_start: 0.7466 (pp20) cc_final: 0.6748 (pp20) REVERT: N 560 MET cc_start: 0.7178 (mmt) cc_final: 0.6889 (mmt) REVERT: N 623 CYS cc_start: 0.7908 (t) cc_final: 0.7303 (p) REVERT: N 632 MET cc_start: 0.6661 (mpp) cc_final: 0.6220 (mpp) REVERT: N 641 LEU cc_start: 0.6990 (OUTLIER) cc_final: 0.6654 (tp) REVERT: I 12 ARG cc_start: 0.7443 (tpp80) cc_final: 0.7196 (ttp-170) REVERT: I 53 HIS cc_start: 0.7185 (t-90) cc_final: 0.6902 (t70) REVERT: I 68 VAL cc_start: 0.8581 (OUTLIER) cc_final: 0.8380 (m) REVERT: I 95 VAL cc_start: 0.8831 (m) cc_final: 0.8478 (p) REVERT: I 163 GLU cc_start: 0.7802 (pp20) cc_final: 0.7459 (pp20) REVERT: I 237 GLU cc_start: 0.7598 (pp20) cc_final: 0.6836 (tt0) REVERT: I 281 MET cc_start: 0.6273 (tpt) cc_final: 0.5687 (tpt) REVERT: I 285 SER cc_start: 0.7280 (t) cc_final: 0.6730 (p) REVERT: I 289 LYS cc_start: 0.7974 (mmpt) cc_final: 0.7621 (mtpt) REVERT: I 302 ASP cc_start: 0.8163 (t0) cc_final: 0.7939 (t0) REVERT: I 303 GLU cc_start: 0.7210 (tt0) cc_final: 0.6734 (tt0) REVERT: I 331 LYS cc_start: 0.7816 (pttm) cc_final: 0.7592 (mtmm) REVERT: I 332 LYS cc_start: 0.7872 (pptt) cc_final: 0.7552 (pptt) REVERT: I 369 MET cc_start: 0.7429 (ttt) cc_final: 0.7046 (ttt) REVERT: I 419 ARG cc_start: 0.8077 (mtp-110) cc_final: 0.7760 (ttp-170) REVERT: I 423 VAL cc_start: 0.8876 (p) cc_final: 0.8537 (t) REVERT: I 425 MET cc_start: 0.7972 (mmm) cc_final: 0.7640 (mpp) REVERT: I 428 MET cc_start: 0.7382 (tpp) cc_final: 0.7155 (tpp) REVERT: I 520 LYS cc_start: 0.8227 (mmtm) cc_final: 0.7972 (mptt) REVERT: I 539 LYS cc_start: 0.8039 (OUTLIER) cc_final: 0.7830 (tptp) REVERT: I 557 TYR cc_start: 0.7822 (p90) cc_final: 0.7224 (p90) REVERT: I 642 GLN cc_start: 0.8044 (tt0) cc_final: 0.7726 (tt0) REVERT: I 717 MET cc_start: 0.3800 (OUTLIER) cc_final: 0.3430 (tpp) REVERT: I 729 LYS cc_start: 0.8168 (mptt) cc_final: 0.7602 (mptt) REVERT: I 739 ARG cc_start: 0.6731 (mtt90) cc_final: 0.6468 (mtt180) REVERT: O 59 ARG cc_start: 0.7207 (mtm-85) cc_final: 0.6975 (mtm-85) REVERT: O 62 GLN cc_start: 0.7206 (mt0) cc_final: 0.7002 (mp10) REVERT: O 94 GLN cc_start: 0.8175 (tp40) cc_final: 0.7725 (tm-30) REVERT: O 138 HIS cc_start: 0.8569 (OUTLIER) cc_final: 0.8306 (m90) REVERT: O 143 TYR cc_start: 0.8523 (t80) cc_final: 0.8208 (t80) REVERT: O 240 LEU cc_start: 0.8430 (mt) cc_final: 0.8167 (mp) REVERT: O 246 PHE cc_start: 0.8295 (m-10) cc_final: 0.8041 (m-10) REVERT: O 289 LYS cc_start: 0.8441 (tppt) cc_final: 0.8238 (mppt) REVERT: O 293 GLU cc_start: 0.7328 (tt0) cc_final: 0.7098 (tt0) REVERT: O 334 SER cc_start: 0.8059 (m) cc_final: 0.7795 (t) REVERT: O 367 LYS cc_start: 0.8694 (tptt) cc_final: 0.8396 (mmmm) REVERT: O 406 ASP cc_start: 0.7393 (m-30) cc_final: 0.7188 (m-30) REVERT: O 437 MET cc_start: 0.8298 (mmm) cc_final: 0.8076 (mpp) REVERT: O 440 GLN cc_start: 0.8127 (tm-30) cc_final: 0.7883 (tm-30) REVERT: O 444 MET cc_start: 0.8355 (tpp) cc_final: 0.8128 (mpp) REVERT: O 466 PHE cc_start: 0.8112 (m-80) cc_final: 0.7739 (m-80) REVERT: O 475 GLU cc_start: 0.7818 (mt-10) cc_final: 0.7602 (mt-10) REVERT: O 532 VAL cc_start: 0.9123 (OUTLIER) cc_final: 0.8919 (t) REVERT: O 557 MET cc_start: 0.7406 (mmm) cc_final: 0.6861 (mmm) REVERT: O 565 GLN cc_start: 0.8020 (mm-40) cc_final: 0.7592 (mt0) REVERT: O 568 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8610 (tp) REVERT: O 576 ASN cc_start: 0.7499 (OUTLIER) cc_final: 0.7215 (p0) REVERT: O 646 MET cc_start: 0.7210 (ppp) cc_final: 0.6775 (ppp) REVERT: O 735 MET cc_start: 0.6305 (ptp) cc_final: 0.5990 (ptp) REVERT: S 120 ASN cc_start: 0.7195 (t0) cc_final: 0.6792 (t0) REVERT: S 367 LYS cc_start: 0.8402 (mmtt) cc_final: 0.7957 (mmtt) REVERT: S 414 HIS cc_start: 0.7028 (OUTLIER) cc_final: 0.6415 (p90) REVERT: S 438 LYS cc_start: 0.7941 (mmmt) cc_final: 0.7507 (mmmt) REVERT: S 442 LYS cc_start: 0.7944 (pptt) cc_final: 0.7525 (pptt) REVERT: K 42 TRP cc_start: 0.7685 (m100) cc_final: 0.7477 (m100) REVERT: K 73 ARG cc_start: 0.8009 (ttp-110) cc_final: 0.7806 (ttm110) REVERT: K 88 GLN cc_start: 0.7560 (OUTLIER) cc_final: 0.6895 (tm-30) REVERT: K 155 GLU cc_start: 0.8343 (tp30) cc_final: 0.8064 (mm-30) REVERT: K 179 GLN cc_start: 0.7813 (tp40) cc_final: 0.7594 (tp-100) REVERT: K 202 ARG cc_start: 0.8092 (ttm170) cc_final: 0.7753 (ttm-80) REVERT: K 211 LYS cc_start: 0.8344 (OUTLIER) cc_final: 0.8024 (mmtp) REVERT: K 279 ASN cc_start: 0.7415 (t0) cc_final: 0.6866 (t0) REVERT: K 283 GLU cc_start: 0.8292 (tt0) cc_final: 0.7771 (mt-10) REVERT: K 311 MET cc_start: 0.7922 (OUTLIER) cc_final: 0.7659 (ttp) REVERT: K 331 LYS cc_start: 0.8410 (pttt) cc_final: 0.8141 (ptmm) REVERT: K 500 ASP cc_start: 0.8130 (t70) cc_final: 0.7621 (m-30) REVERT: H 79 MET cc_start: 0.7950 (mmm) cc_final: 0.7639 (mmt) REVERT: H 102 LEU cc_start: 0.8705 (OUTLIER) cc_final: 0.8435 (mt) REVERT: J 6 GLU cc_start: 0.7743 (pm20) cc_final: 0.7245 (pm20) REVERT: J 27 LEU cc_start: 0.8467 (mt) cc_final: 0.8230 (tp) REVERT: J 29 GLU cc_start: 0.7198 (pt0) cc_final: 0.6978 (mt-10) REVERT: J 42 PHE cc_start: 0.8680 (t80) cc_final: 0.8396 (t80) REVERT: J 144 LEU cc_start: 0.7782 (OUTLIER) cc_final: 0.7526 (mp) REVERT: J 493 SER cc_start: 0.8347 (p) cc_final: 0.8036 (t) REVERT: J 519 GLU cc_start: 0.7760 (pp20) cc_final: 0.7434 (tm-30) REVERT: J 643 MET cc_start: 0.7659 (ttp) cc_final: 0.7335 (ttp) REVERT: J 720 LYS cc_start: 0.8499 (ttmm) cc_final: 0.8104 (ttmm) REVERT: J 732 ILE cc_start: 0.7969 (mm) cc_final: 0.7657 (mm) REVERT: J 773 ASN cc_start: 0.7016 (t0) cc_final: 0.6667 (t0) REVERT: P 119 SER cc_start: 0.8459 (t) cc_final: 0.8213 (p) REVERT: P 460 GLU cc_start: 0.6828 (tp30) cc_final: 0.6178 (tp30) REVERT: P 462 LEU cc_start: 0.8516 (tp) cc_final: 0.8239 (tt) REVERT: P 468 GLU cc_start: 0.7027 (mp0) cc_final: 0.6722 (mp0) REVERT: P 493 SER cc_start: 0.7627 (p) cc_final: 0.7290 (t) REVERT: P 610 GLU cc_start: 0.7264 (mm-30) cc_final: 0.7011 (mm-30) REVERT: P 652 SER cc_start: 0.8530 (m) cc_final: 0.8263 (p) REVERT: P 694 LYS cc_start: 0.8606 (mtpp) cc_final: 0.8332 (mtmm) REVERT: P 713 LEU cc_start: 0.8308 (mt) cc_final: 0.8071 (mt) REVERT: P 718 LYS cc_start: 0.7439 (mmmm) cc_final: 0.7115 (mmmm) REVERT: P 729 LEU cc_start: 0.8584 (tp) cc_final: 0.8248 (tt) REVERT: P 762 TRP cc_start: 0.8140 (t60) cc_final: 0.7912 (t60) REVERT: P 765 ASP cc_start: 0.7712 (t0) cc_final: 0.7304 (t0) REVERT: Q 12 GLN cc_start: 0.7249 (tm130) cc_final: 0.6620 (tm130) REVERT: Q 129 LYS cc_start: 0.8684 (mmtp) cc_final: 0.8369 (mmtm) REVERT: Q 146 ARG cc_start: 0.7623 (ptp90) cc_final: 0.7370 (mtm-85) REVERT: Q 152 SER cc_start: 0.8292 (m) cc_final: 0.8011 (t) REVERT: Q 155 GLU cc_start: 0.7229 (tp30) cc_final: 0.6735 (tp30) REVERT: Q 202 ARG cc_start: 0.8037 (ttm110) cc_final: 0.7690 (mtm110) REVERT: Q 263 PHE cc_start: 0.7987 (m-80) cc_final: 0.7760 (m-80) REVERT: Q 347 GLU cc_start: 0.7590 (mm-30) cc_final: 0.7115 (mm-30) REVERT: Q 377 GLU cc_start: 0.8237 (mm-30) cc_final: 0.7850 (tp30) REVERT: Q 445 GLU cc_start: 0.7318 (pp20) cc_final: 0.6928 (tm-30) REVERT: Q 525 MET cc_start: 0.8322 (mmp) cc_final: 0.7889 (mmm) REVERT: Q 533 TYR cc_start: 0.6846 (m-10) cc_final: 0.6619 (m-10) REVERT: Y 50 HIS cc_start: 0.6777 (m90) cc_final: 0.6245 (m90) REVERT: Y 79 LEU cc_start: 0.8288 (OUTLIER) cc_final: 0.8000 (tt) REVERT: Y 85 ASP cc_start: 0.6866 (t0) cc_final: 0.6461 (t0) REVERT: Y 162 ILE cc_start: 0.8428 (tp) cc_final: 0.8218 (pt) REVERT: Y 185 GLU cc_start: 0.6584 (tm-30) cc_final: 0.6042 (tm-30) REVERT: Y 241 LYS cc_start: 0.8003 (ptpt) cc_final: 0.7779 (ptpt) REVERT: Y 294 PHE cc_start: 0.8180 (OUTLIER) cc_final: 0.7711 (t80) REVERT: Y 298 GLN cc_start: 0.8044 (tp40) cc_final: 0.7725 (tp40) REVERT: Y 406 ARG cc_start: 0.7208 (tpp80) cc_final: 0.6657 (tpt90) REVERT: Y 485 LEU cc_start: 0.8395 (tt) cc_final: 0.8116 (tp) REVERT: Y 490 GLN cc_start: 0.7729 (tp-100) cc_final: 0.7014 (tp40) REVERT: Y 492 TYR cc_start: 0.7814 (m-10) cc_final: 0.7424 (m-80) REVERT: Y 519 LEU cc_start: 0.8132 (mt) cc_final: 0.7883 (mm) REVERT: Y 547 GLU cc_start: 0.7578 (pt0) cc_final: 0.7014 (pt0) REVERT: Y 552 MET cc_start: 0.7831 (tpp) cc_final: 0.6814 (tpp) REVERT: U 79 GLU cc_start: 0.7416 (pp20) cc_final: 0.7078 (pp20) REVERT: U 180 ARG cc_start: 0.8640 (ttp-170) cc_final: 0.8377 (tmm160) REVERT: U 219 LEU cc_start: 0.8689 (tt) cc_final: 0.8452 (tt) REVERT: U 230 LYS cc_start: 0.8074 (ttmt) cc_final: 0.7635 (ttmm) REVERT: U 237 ILE cc_start: 0.8561 (tp) cc_final: 0.8277 (tt) REVERT: U 312 MET cc_start: 0.7840 (OUTLIER) cc_final: 0.7156 (mtm) REVERT: U 323 LEU cc_start: 0.8109 (mm) cc_final: 0.7846 (mt) REVERT: U 403 TYR cc_start: 0.7801 (t80) cc_final: 0.7530 (t80) REVERT: U 441 GLU cc_start: 0.6962 (mt-10) cc_final: 0.6714 (mt-10) REVERT: U 496 ASP cc_start: 0.7343 (m-30) cc_final: 0.6937 (m-30) REVERT: V 57 GLU cc_start: 0.6896 (tp30) cc_final: 0.6594 (tp30) REVERT: V 249 GLN cc_start: 0.8120 (tm-30) cc_final: 0.7764 (tm-30) REVERT: V 250 LYS cc_start: 0.8478 (mmtm) cc_final: 0.8008 (mmmm) REVERT: V 284 SER cc_start: 0.8086 (p) cc_final: 0.7803 (m) REVERT: V 288 GLU cc_start: 0.7708 (tm-30) cc_final: 0.7432 (tm-30) REVERT: V 293 ASP cc_start: 0.7621 (t0) cc_final: 0.7246 (t70) REVERT: V 328 LYS cc_start: 0.8300 (mttt) cc_final: 0.7936 (mtmm) REVERT: V 329 TYR cc_start: 0.8451 (m-10) cc_final: 0.8084 (m-80) REVERT: V 397 ARG cc_start: 0.7070 (ptt90) cc_final: 0.6691 (ptt90) REVERT: V 417 TYR cc_start: 0.8730 (OUTLIER) cc_final: 0.7811 (m-80) REVERT: V 432 ASP cc_start: 0.7704 (p0) cc_final: 0.6465 (p0) REVERT: V 435 MET cc_start: 0.7919 (mpp) cc_final: 0.7402 (mpp) REVERT: V 441 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7584 (mm-30) REVERT: V 444 GLU cc_start: 0.8143 (tt0) cc_final: 0.7893 (tt0) REVERT: Z 55 LEU cc_start: 0.8674 (OUTLIER) cc_final: 0.7777 (mt) REVERT: Z 99 LYS cc_start: 0.7692 (mmtp) cc_final: 0.7202 (mmtp) REVERT: Z 156 ILE cc_start: 0.7928 (pt) cc_final: 0.7599 (mt) REVERT: Z 185 GLU cc_start: 0.5920 (pm20) cc_final: 0.5698 (pm20) REVERT: Z 353 LYS cc_start: 0.8404 (mmtt) cc_final: 0.8187 (mmtt) REVERT: Z 364 LYS cc_start: 0.6689 (pttp) cc_final: 0.6195 (pttp) REVERT: Z 374 GLN cc_start: 0.7108 (tp40) cc_final: 0.6613 (tp40) REVERT: Z 393 ILE cc_start: 0.8063 (tp) cc_final: 0.7737 (tp) REVERT: Z 424 ARG cc_start: 0.6995 (tpt90) cc_final: 0.6624 (tpt90) REVERT: Z 431 ASN cc_start: 0.7373 (t0) cc_final: 0.6791 (t0) REVERT: Z 453 GLU cc_start: 0.6178 (mp0) cc_final: 0.5932 (mp0) REVERT: Z 457 THR cc_start: -0.1861 (OUTLIER) cc_final: -0.2087 (m) REVERT: Z 518 PHE cc_start: 0.4626 (OUTLIER) cc_final: 0.4363 (m-10) REVERT: R 43 LYS cc_start: 0.8324 (mmtt) cc_final: 0.8101 (mmtt) REVERT: R 189 TYR cc_start: 0.5879 (OUTLIER) cc_final: 0.4840 (t80) REVERT: R 194 ASP cc_start: 0.6029 (t0) cc_final: 0.5757 (t0) REVERT: R 199 ASN cc_start: 0.7103 (m110) cc_final: 0.6726 (t0) REVERT: R 268 GLU cc_start: 0.6129 (mp0) cc_final: 0.5694 (mp0) REVERT: R 283 GLN cc_start: 0.6273 (OUTLIER) cc_final: 0.6009 (tt0) REVERT: R 294 LEU cc_start: 0.6756 (mt) cc_final: 0.6034 (mp) REVERT: R 304 GLN cc_start: 0.6507 (mt0) cc_final: 0.5877 (mm-40) REVERT: R 349 GLN cc_start: 0.6020 (mm-40) cc_final: 0.5744 (tm-30) REVERT: R 353 GLU cc_start: 0.6861 (tp30) cc_final: 0.6491 (tp30) REVERT: R 413 GLU cc_start: 0.5978 (pp20) cc_final: 0.5706 (pp20) REVERT: R 416 SER cc_start: 0.6032 (m) cc_final: 0.5466 (p) REVERT: R 445 ARG cc_start: 0.5794 (ptt180) cc_final: 0.5048 (ptt90) REVERT: R 456 GLU cc_start: 0.6018 (pm20) cc_final: 0.5622 (pm20) REVERT: R 470 TRP cc_start: 0.7071 (m100) cc_final: 0.6294 (m100) REVERT: C 28 MET cc_start: 0.6042 (mmm) cc_final: 0.5444 (mmm) REVERT: C 65 HIS cc_start: 0.7235 (OUTLIER) cc_final: 0.6821 (p-80) outliers start: 295 outliers final: 207 residues processed: 2472 average time/residue: 0.7483 time to fit residues: 3105.4904 Evaluate side-chains 2539 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 2298 time to evaluate : 6.210 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain L residue 179 MET Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 30 LEU Chi-restraints excluded: chain D residue 34 GLU Chi-restraints excluded: chain A residue 35 LEU Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 190 GLU Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 597 LEU Chi-restraints excluded: chain A residue 673 ASP Chi-restraints excluded: chain A residue 705 ASP Chi-restraints excluded: chain A residue 766 LEU Chi-restraints excluded: chain A residue 770 TYR Chi-restraints excluded: chain A residue 791 VAL Chi-restraints excluded: chain A residue 897 THR Chi-restraints excluded: chain A residue 951 ILE Chi-restraints excluded: chain A residue 962 CYS Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1022 GLU Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1199 LYS Chi-restraints excluded: chain A residue 1239 THR Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1284 GLU Chi-restraints excluded: chain A residue 1312 ASN Chi-restraints excluded: chain A residue 1361 ASP Chi-restraints excluded: chain A residue 1441 LEU Chi-restraints excluded: chain A residue 1458 SER Chi-restraints excluded: chain A residue 1472 LEU Chi-restraints excluded: chain A residue 1499 LEU Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1797 ILE Chi-restraints excluded: chain A residue 1799 ARG Chi-restraints excluded: chain A residue 1833 HIS Chi-restraints excluded: chain A residue 1877 LEU Chi-restraints excluded: chain N residue 70 VAL Chi-restraints excluded: chain N residue 82 ASP Chi-restraints excluded: chain N residue 112 LEU Chi-restraints excluded: chain N residue 153 VAL Chi-restraints excluded: chain N residue 161 LEU Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 173 ILE Chi-restraints excluded: chain N residue 233 CYS Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain N residue 365 LEU Chi-restraints excluded: chain N residue 374 LEU Chi-restraints excluded: chain N residue 383 GLU Chi-restraints excluded: chain N residue 456 LEU Chi-restraints excluded: chain N residue 514 LEU Chi-restraints excluded: chain N residue 523 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 HIS Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 555 HIS Chi-restraints excluded: chain N residue 563 ASP Chi-restraints excluded: chain N residue 564 MET Chi-restraints excluded: chain N residue 641 LEU Chi-restraints excluded: chain N residue 657 VAL Chi-restraints excluded: chain N residue 685 VAL Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 70 CYS Chi-restraints excluded: chain I residue 86 ASP Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 110 VAL Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 215 LYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 317 LEU Chi-restraints excluded: chain I residue 335 GLN Chi-restraints excluded: chain I residue 381 LEU Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 414 PHE Chi-restraints excluded: chain I residue 443 LYS Chi-restraints excluded: chain I residue 455 HIS Chi-restraints excluded: chain I residue 487 VAL Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 539 LYS Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 600 ILE Chi-restraints excluded: chain I residue 686 THR Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 705 MET Chi-restraints excluded: chain I residue 717 MET Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 55 MET Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 99 LEU Chi-restraints excluded: chain O residue 128 LYS Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 138 HIS Chi-restraints excluded: chain O residue 158 LEU Chi-restraints excluded: chain O residue 159 GLN Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 262 LEU Chi-restraints excluded: chain O residue 356 ASP Chi-restraints excluded: chain O residue 359 VAL Chi-restraints excluded: chain O residue 363 HIS Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 522 ASP Chi-restraints excluded: chain O residue 532 VAL Chi-restraints excluded: chain O residue 568 LEU Chi-restraints excluded: chain O residue 576 ASN Chi-restraints excluded: chain O residue 577 THR Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 691 ILE Chi-restraints excluded: chain O residue 717 GLN Chi-restraints excluded: chain S residue 119 GLU Chi-restraints excluded: chain S residue 328 VAL Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 88 GLN Chi-restraints excluded: chain K residue 123 MET Chi-restraints excluded: chain K residue 175 MET Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 211 LYS Chi-restraints excluded: chain K residue 239 GLU Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 365 LYS Chi-restraints excluded: chain K residue 407 GLU Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 15 ILE Chi-restraints excluded: chain M residue 16 ASP Chi-restraints excluded: chain M residue 56 LYS Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 106 THR Chi-restraints excluded: chain J residue 8 VAL Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 89 GLU Chi-restraints excluded: chain J residue 115 CYS Chi-restraints excluded: chain J residue 144 LEU Chi-restraints excluded: chain J residue 491 LEU Chi-restraints excluded: chain J residue 613 LEU Chi-restraints excluded: chain J residue 696 ILE Chi-restraints excluded: chain P residue 70 GLN Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 483 GLU Chi-restraints excluded: chain P residue 503 CYS Chi-restraints excluded: chain P residue 690 ASP Chi-restraints excluded: chain P residue 748 LYS Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 128 ILE Chi-restraints excluded: chain Q residue 190 LEU Chi-restraints excluded: chain Q residue 253 LEU Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 346 VAL Chi-restraints excluded: chain Q residue 435 ILE Chi-restraints excluded: chain Q residue 491 LEU Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 147 THR Chi-restraints excluded: chain Y residue 207 LEU Chi-restraints excluded: chain Y residue 261 LEU Chi-restraints excluded: chain Y residue 294 PHE Chi-restraints excluded: chain Y residue 309 ASP Chi-restraints excluded: chain Y residue 314 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 446 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 467 LYS Chi-restraints excluded: chain Y residue 510 VAL Chi-restraints excluded: chain U residue 58 LEU Chi-restraints excluded: chain U residue 77 THR Chi-restraints excluded: chain U residue 80 ASP Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 280 ASP Chi-restraints excluded: chain U residue 283 LEU Chi-restraints excluded: chain U residue 312 MET Chi-restraints excluded: chain U residue 369 THR Chi-restraints excluded: chain U residue 428 LEU Chi-restraints excluded: chain U residue 553 ILE Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 193 VAL Chi-restraints excluded: chain V residue 207 LEU Chi-restraints excluded: chain V residue 213 ILE Chi-restraints excluded: chain V residue 215 ASP Chi-restraints excluded: chain V residue 248 LEU Chi-restraints excluded: chain V residue 260 SER Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 450 VAL Chi-restraints excluded: chain V residue 476 LEU Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 55 LEU Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 177 ASN Chi-restraints excluded: chain Z residue 223 THR Chi-restraints excluded: chain Z residue 239 TRP Chi-restraints excluded: chain Z residue 289 ASN Chi-restraints excluded: chain Z residue 394 ILE Chi-restraints excluded: chain Z residue 400 ILE Chi-restraints excluded: chain Z residue 429 MET Chi-restraints excluded: chain Z residue 457 THR Chi-restraints excluded: chain Z residue 518 PHE Chi-restraints excluded: chain R residue 9 LEU Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 161 LEU Chi-restraints excluded: chain R residue 174 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 190 LEU Chi-restraints excluded: chain R residue 201 LEU Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 283 GLN Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 341 ASN Chi-restraints excluded: chain R residue 395 CYS Chi-restraints excluded: chain R residue 439 LEU Chi-restraints excluded: chain R residue 459 VAL Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 43 ASP Chi-restraints excluded: chain C residue 57 MET Chi-restraints excluded: chain C residue 65 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 883 random chunks: chunk 520 optimal weight: 0.3980 chunk 838 optimal weight: 2.9990 chunk 511 optimal weight: 0.7980 chunk 397 optimal weight: 0.9990 chunk 582 optimal weight: 0.5980 chunk 879 optimal weight: 40.0000 chunk 809 optimal weight: 7.9990 chunk 700 optimal weight: 0.9980 chunk 72 optimal weight: 0.0040 chunk 541 optimal weight: 1.9990 chunk 429 optimal weight: 5.9990 overall best weight: 0.5592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 60 GLN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 645 HIS A1165 HIS A1481 ASN ** A1591 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 84 GLN N 239 GLN ** N 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 290 HIS ** N 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 318 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 609 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 556 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 739 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 494 ASN P 18 HIS P 174 GLN ** Q 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 471 GLN ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 274 HIS V 355 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 191 ASN R 218 GLN ** R 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 394 GLN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 423 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7452 moved from start: 0.3585 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 72949 Z= 0.205 Angle : 0.681 15.894 98731 Z= 0.338 Chirality : 0.042 0.316 10986 Planarity : 0.004 0.085 12592 Dihedral : 4.432 33.419 9721 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 15.00 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.76 % Favored : 96.22 % Rotamer: Outliers : 3.21 % Allowed : 26.69 % Favored : 70.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.78 (0.09), residues: 8819 helix: 1.40 (0.07), residues: 5613 sheet: -0.18 (0.22), residues: 566 loop : -1.19 (0.12), residues: 2640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.002 TRP N 292 HIS 0.010 0.001 HIS Z 89 PHE 0.075 0.002 PHE K 164 TYR 0.044 0.001 TYR Y 100 ARG 0.022 0.001 ARG N 127 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17638 Ramachandran restraints generated. 8819 Oldfield, 0 Emsley, 8819 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2556 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 2308 time to evaluate : 6.116 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: L 179 MET cc_start: 0.6143 (OUTLIER) cc_final: 0.5770 (mtp) REVERT: D 30 LEU cc_start: 0.8321 (OUTLIER) cc_final: 0.7898 (tp) REVERT: D 33 GLN cc_start: 0.8019 (mt0) cc_final: 0.7430 (mt0) REVERT: D 34 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7785 (mt-10) REVERT: D 40 TRP cc_start: 0.8407 (t60) cc_final: 0.8093 (t60) REVERT: A 161 MET cc_start: 0.8486 (mmt) cc_final: 0.8178 (mpp) REVERT: A 172 SER cc_start: 0.8669 (t) cc_final: 0.8386 (p) REVERT: A 188 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.8027 (mp) REVERT: A 257 MET cc_start: 0.6591 (ttp) cc_final: 0.6391 (ttp) REVERT: A 264 ASN cc_start: 0.7806 (m-40) cc_final: 0.7198 (m-40) REVERT: A 404 VAL cc_start: 0.8969 (t) cc_final: 0.8735 (p) REVERT: A 504 VAL cc_start: 0.8517 (t) cc_final: 0.8184 (m) REVERT: A 639 VAL cc_start: 0.8518 (p) cc_final: 0.8244 (m) REVERT: A 838 THR cc_start: 0.8566 (m) cc_final: 0.8128 (p) REVERT: A 960 TYR cc_start: 0.8654 (t80) cc_final: 0.8218 (t80) REVERT: A 1018 ASP cc_start: 0.7189 (p0) cc_final: 0.6574 (p0) REVERT: A 1065 GLU cc_start: 0.7441 (tp30) cc_final: 0.7133 (tp30) REVERT: A 1284 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7545 (pt0) REVERT: A 1286 GLU cc_start: 0.7716 (mp0) cc_final: 0.7154 (mp0) REVERT: A 1312 ASN cc_start: 0.8082 (OUTLIER) cc_final: 0.7801 (p0) REVERT: A 1356 ASP cc_start: 0.6496 (t70) cc_final: 0.6036 (t70) REVERT: A 1397 ASP cc_start: 0.7924 (m-30) cc_final: 0.7615 (m-30) REVERT: A 1493 LYS cc_start: 0.8345 (mmmm) cc_final: 0.7954 (mtpp) REVERT: A 1527 MET cc_start: 0.8162 (mmm) cc_final: 0.7542 (mmm) REVERT: A 1545 LYS cc_start: 0.8277 (ttmt) cc_final: 0.8011 (ttmm) REVERT: A 1597 THR cc_start: 0.8373 (p) cc_final: 0.7374 (m) REVERT: A 1711 ASP cc_start: 0.7307 (p0) cc_final: 0.6825 (p0) REVERT: A 1752 GLU cc_start: 0.7832 (tp30) cc_final: 0.7561 (tp30) REVERT: A 1756 LYS cc_start: 0.8278 (tppt) cc_final: 0.8011 (tppt) REVERT: A 1854 ASN cc_start: 0.8230 (t0) cc_final: 0.7977 (t0) REVERT: N 27 VAL cc_start: 0.8339 (t) cc_final: 0.8042 (p) REVERT: N 131 LEU cc_start: 0.8521 (tp) cc_final: 0.8189 (tp) REVERT: N 154 HIS cc_start: 0.7739 (m-70) cc_final: 0.7400 (m90) REVERT: N 161 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8421 (tp) REVERT: N 162 PHE cc_start: 0.7698 (m-80) cc_final: 0.7366 (m-80) REVERT: N 171 GLU cc_start: 0.7139 (pp20) cc_final: 0.6537 (pp20) REVERT: N 242 GLN cc_start: 0.7522 (mm-40) cc_final: 0.6916 (mm-40) REVERT: N 267 GLN cc_start: 0.7723 (pt0) cc_final: 0.7451 (mt0) REVERT: N 294 GLU cc_start: 0.8086 (mm-30) cc_final: 0.7435 (tp30) REVERT: N 304 PHE cc_start: 0.7826 (m-80) cc_final: 0.7183 (t80) REVERT: N 325 ARG cc_start: 0.7640 (ttp80) cc_final: 0.7412 (ttp80) REVERT: N 359 GLU cc_start: 0.7473 (mm-30) cc_final: 0.7155 (mm-30) REVERT: N 364 CYS cc_start: 0.7952 (m) cc_final: 0.7740 (m) REVERT: N 365 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.8138 (mp) REVERT: N 379 LYS cc_start: 0.8274 (mmmm) cc_final: 0.8028 (mmmm) REVERT: N 384 THR cc_start: 0.8197 (t) cc_final: 0.7985 (t) REVERT: N 400 TYR cc_start: 0.8132 (t80) cc_final: 0.7900 (t80) REVERT: N 425 ARG cc_start: 0.8101 (mtp85) cc_final: 0.7662 (mtp85) REVERT: N 505 LEU cc_start: 0.8811 (mm) cc_final: 0.8515 (mp) REVERT: N 511 SER cc_start: 0.7080 (t) cc_final: 0.6792 (t) REVERT: N 540 ARG cc_start: 0.6659 (OUTLIER) cc_final: 0.6186 (pmt-80) REVERT: N 543 GLU cc_start: 0.7524 (pp20) cc_final: 0.6824 (pp20) REVERT: N 560 MET cc_start: 0.7159 (mmt) cc_final: 0.6853 (mmt) REVERT: N 623 CYS cc_start: 0.7912 (t) cc_final: 0.7310 (p) REVERT: N 632 MET cc_start: 0.6650 (mpp) cc_final: 0.6213 (mpp) REVERT: N 641 LEU cc_start: 0.6981 (OUTLIER) cc_final: 0.6642 (tp) REVERT: I 12 ARG cc_start: 0.7549 (tpp80) cc_final: 0.7180 (ttp-170) REVERT: I 28 TRP cc_start: 0.7720 (m100) cc_final: 0.7458 (m100) REVERT: I 53 HIS cc_start: 0.7122 (t-90) cc_final: 0.6776 (t70) REVERT: I 95 VAL cc_start: 0.8794 (m) cc_final: 0.8470 (p) REVERT: I 163 GLU cc_start: 0.7805 (pp20) cc_final: 0.7457 (pp20) REVERT: I 281 MET cc_start: 0.6278 (tpt) cc_final: 0.5690 (tpt) REVERT: I 285 SER cc_start: 0.7256 (t) cc_final: 0.6719 (p) REVERT: I 289 LYS cc_start: 0.7962 (mmpt) cc_final: 0.7611 (mtpt) REVERT: I 302 ASP cc_start: 0.8144 (t0) cc_final: 0.7920 (t0) REVERT: I 303 GLU cc_start: 0.7177 (tt0) cc_final: 0.6706 (tt0) REVERT: I 332 LYS cc_start: 0.7833 (pptt) cc_final: 0.7507 (pptt) REVERT: I 369 MET cc_start: 0.7424 (ttt) cc_final: 0.7008 (ttt) REVERT: I 419 ARG cc_start: 0.8075 (mtp-110) cc_final: 0.7752 (ttp-170) REVERT: I 423 VAL cc_start: 0.8874 (p) cc_final: 0.8524 (t) REVERT: I 425 MET cc_start: 0.7988 (mmm) cc_final: 0.7638 (mpp) REVERT: I 493 GLU cc_start: 0.7369 (pm20) cc_final: 0.7109 (pm20) REVERT: I 520 LYS cc_start: 0.8193 (mmtm) cc_final: 0.7946 (mptt) REVERT: I 557 TYR cc_start: 0.7972 (p90) cc_final: 0.7206 (p90) REVERT: I 642 GLN cc_start: 0.8028 (tt0) cc_final: 0.7729 (tt0) REVERT: I 717 MET cc_start: 0.3806 (OUTLIER) cc_final: 0.3453 (tpp) REVERT: I 729 LYS cc_start: 0.8121 (mptt) cc_final: 0.7577 (mptt) REVERT: O 59 ARG cc_start: 0.7181 (mtm-85) cc_final: 0.6954 (mtm-85) REVERT: O 62 GLN cc_start: 0.7226 (mt0) cc_final: 0.7005 (mp10) REVERT: O 94 GLN cc_start: 0.8148 (tp40) cc_final: 0.7716 (tm-30) REVERT: O 143 TYR cc_start: 0.8508 (t80) cc_final: 0.8204 (t80) REVERT: O 240 LEU cc_start: 0.8403 (mt) cc_final: 0.8169 (mp) REVERT: O 246 PHE cc_start: 0.8281 (m-10) cc_final: 0.8029 (m-10) REVERT: O 289 LYS cc_start: 0.8433 (tppt) cc_final: 0.8224 (mppt) REVERT: O 293 GLU cc_start: 0.7332 (tt0) cc_final: 0.7122 (tt0) REVERT: O 334 SER cc_start: 0.8014 (m) cc_final: 0.7764 (t) REVERT: O 367 LYS cc_start: 0.8689 (mptt) cc_final: 0.8394 (mmmm) REVERT: O 406 ASP cc_start: 0.7366 (m-30) cc_final: 0.7119 (m-30) REVERT: O 437 MET cc_start: 0.8307 (mmm) cc_final: 0.8055 (mpp) REVERT: O 440 GLN cc_start: 0.8158 (tm-30) cc_final: 0.7803 (tm-30) REVERT: O 466 PHE cc_start: 0.8132 (m-80) cc_final: 0.7794 (m-80) REVERT: O 475 GLU cc_start: 0.7808 (mt-10) cc_final: 0.7586 (mt-10) REVERT: O 565 GLN cc_start: 0.7993 (mm-40) cc_final: 0.7585 (mt0) REVERT: O 568 LEU cc_start: 0.8850 (OUTLIER) cc_final: 0.8621 (tp) REVERT: O 576 ASN cc_start: 0.7436 (OUTLIER) cc_final: 0.7164 (p0) REVERT: O 646 MET cc_start: 0.7210 (ppp) cc_final: 0.6767 (ppp) REVERT: S 120 ASN cc_start: 0.7210 (t0) cc_final: 0.6836 (t0) REVERT: S 367 LYS cc_start: 0.8372 (mmtt) cc_final: 0.7918 (mmtt) REVERT: S 414 HIS cc_start: 0.6982 (OUTLIER) cc_final: 0.6345 (p90) REVERT: S 438 LYS cc_start: 0.7891 (mmmt) cc_final: 0.7460 (mmmt) REVERT: S 442 LYS cc_start: 0.7935 (pptt) cc_final: 0.7498 (pptt) REVERT: K 73 ARG cc_start: 0.7995 (ttp-110) cc_final: 0.7784 (ttm110) REVERT: K 88 GLN cc_start: 0.7574 (OUTLIER) cc_final: 0.6916 (tm-30) REVERT: K 129 LYS cc_start: 0.8306 (mmtp) cc_final: 0.7925 (mmtm) REVERT: K 155 GLU cc_start: 0.8318 (tp30) cc_final: 0.7968 (mm-30) REVERT: K 202 ARG cc_start: 0.8082 (ttm170) cc_final: 0.7785 (ttm-80) REVERT: K 211 LYS cc_start: 0.8297 (OUTLIER) cc_final: 0.7718 (mmtp) REVERT: K 239 GLU cc_start: 0.7171 (OUTLIER) cc_final: 0.6737 (tt0) REVERT: K 246 ASP cc_start: 0.7385 (t0) cc_final: 0.7048 (t0) REVERT: K 279 ASN cc_start: 0.7351 (t0) cc_final: 0.6809 (t0) REVERT: K 283 GLU cc_start: 0.8307 (tt0) cc_final: 0.7719 (mt-10) REVERT: K 311 MET cc_start: 0.7886 (OUTLIER) cc_final: 0.7632 (ttp) REVERT: K 331 LYS cc_start: 0.8401 (pttt) cc_final: 0.8108 (ptmm) REVERT: K 380 LEU cc_start: 0.8603 (mm) cc_final: 0.8382 (mt) REVERT: K 500 ASP cc_start: 0.8098 (t70) cc_final: 0.7630 (m-30) REVERT: H 79 MET cc_start: 0.7942 (mmm) cc_final: 0.7651 (mmt) REVERT: H 102 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8414 (mt) REVERT: J 6 GLU cc_start: 0.7745 (pm20) cc_final: 0.7236 (pm20) REVERT: J 27 LEU cc_start: 0.8468 (mt) cc_final: 0.8223 (tp) REVERT: J 29 GLU cc_start: 0.7209 (pt0) cc_final: 0.6959 (mt-10) REVERT: J 42 PHE cc_start: 0.8683 (t80) cc_final: 0.8391 (t80) REVERT: J 144 LEU cc_start: 0.7760 (OUTLIER) cc_final: 0.7493 (mp) REVERT: J 493 SER cc_start: 0.8322 (p) cc_final: 0.8007 (t) REVERT: J 519 GLU cc_start: 0.7754 (pp20) cc_final: 0.7421 (tm-30) REVERT: J 581 ARG cc_start: 0.6751 (ttt180) cc_final: 0.5759 (mtp180) REVERT: J 720 LYS cc_start: 0.8508 (ttmm) cc_final: 0.8115 (ttmm) REVERT: J 732 ILE cc_start: 0.7957 (mm) cc_final: 0.7649 (mm) REVERT: J 773 ASN cc_start: 0.6993 (t0) cc_final: 0.6675 (t0) REVERT: P 14 GLN cc_start: 0.7259 (mt0) cc_final: 0.6924 (mt0) REVERT: P 119 SER cc_start: 0.8450 (t) cc_final: 0.8210 (p) REVERT: P 460 GLU cc_start: 0.6784 (tp30) cc_final: 0.6114 (tp30) REVERT: P 462 LEU cc_start: 0.8518 (tp) cc_final: 0.8185 (tt) REVERT: P 610 GLU cc_start: 0.7252 (mm-30) cc_final: 0.7016 (mm-30) REVERT: P 652 SER cc_start: 0.8523 (m) cc_final: 0.8247 (p) REVERT: P 694 LYS cc_start: 0.8581 (mtpp) cc_final: 0.7976 (mtmm) REVERT: P 698 ILE cc_start: 0.8780 (mt) cc_final: 0.8368 (mt) REVERT: P 713 LEU cc_start: 0.8302 (mt) cc_final: 0.8074 (mt) REVERT: P 718 LYS cc_start: 0.7430 (mmmm) cc_final: 0.7099 (mmmm) REVERT: P 729 LEU cc_start: 0.8572 (tp) cc_final: 0.8243 (tt) REVERT: P 730 LYS cc_start: 0.8430 (tttt) cc_final: 0.8001 (tttt) REVERT: P 765 ASP cc_start: 0.7706 (t0) cc_final: 0.7099 (t0) REVERT: Q 12 GLN cc_start: 0.7217 (tm130) cc_final: 0.6637 (tm130) REVERT: Q 45 GLN cc_start: 0.8248 (tp40) cc_final: 0.8041 (tp40) REVERT: Q 129 LYS cc_start: 0.8678 (mmtp) cc_final: 0.8298 (mmtm) REVERT: Q 146 ARG cc_start: 0.7603 (ptp90) cc_final: 0.7360 (mtm-85) REVERT: Q 152 SER cc_start: 0.8266 (m) cc_final: 0.7969 (t) REVERT: Q 155 GLU cc_start: 0.7221 (tp30) cc_final: 0.6636 (tp30) REVERT: Q 159 LEU cc_start: 0.8696 (mp) cc_final: 0.8055 (mt) REVERT: Q 202 ARG cc_start: 0.8012 (ttm110) cc_final: 0.7685 (mtm110) REVERT: Q 263 PHE cc_start: 0.8045 (m-80) cc_final: 0.7807 (m-80) REVERT: Q 344 PHE cc_start: 0.8136 (m-80) cc_final: 0.7425 (m-80) REVERT: Q 347 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7124 (mm-30) REVERT: Q 352 GLN cc_start: 0.6911 (mt0) cc_final: 0.6572 (mt0) REVERT: Q 373 TYR cc_start: 0.8047 (m-80) cc_final: 0.7605 (m-80) REVERT: Q 377 GLU cc_start: 0.8215 (mm-30) cc_final: 0.7845 (mm-30) REVERT: Q 431 LYS cc_start: 0.7836 (tppt) cc_final: 0.7342 (tppt) REVERT: Q 525 MET cc_start: 0.8307 (mmp) cc_final: 0.7883 (mmm) REVERT: Y 44 MET cc_start: 0.7666 (mmp) cc_final: 0.7427 (mmm) REVERT: Y 50 HIS cc_start: 0.6780 (m90) cc_final: 0.6260 (m90) REVERT: Y 79 LEU cc_start: 0.8328 (OUTLIER) cc_final: 0.8089 (tt) REVERT: Y 85 ASP cc_start: 0.6892 (t0) cc_final: 0.6450 (t0) REVERT: Y 148 MET cc_start: 0.7693 (ppp) cc_final: 0.7029 (ppp) REVERT: Y 162 ILE cc_start: 0.8436 (tp) cc_final: 0.8216 (pt) REVERT: Y 185 GLU cc_start: 0.6601 (tm-30) cc_final: 0.6098 (tm-30) REVERT: Y 406 ARG cc_start: 0.7182 (tpp80) cc_final: 0.6615 (tpt90) REVERT: Y 519 LEU cc_start: 0.8113 (mt) cc_final: 0.7876 (mm) REVERT: Y 547 GLU cc_start: 0.7587 (pt0) cc_final: 0.7070 (pt0) REVERT: U 30 ARG cc_start: 0.7809 (ptp-110) cc_final: 0.7398 (mtm180) REVERT: U 79 GLU cc_start: 0.7428 (pp20) cc_final: 0.7090 (pp20) REVERT: U 219 LEU cc_start: 0.8686 (tt) cc_final: 0.8448 (tt) REVERT: U 237 ILE cc_start: 0.8517 (tp) cc_final: 0.8268 (tt) REVERT: U 312 MET cc_start: 0.7807 (OUTLIER) cc_final: 0.7126 (mtm) REVERT: U 323 LEU cc_start: 0.8102 (OUTLIER) cc_final: 0.7827 (mt) REVERT: U 441 GLU cc_start: 0.6972 (mt-10) cc_final: 0.6707 (mt-10) REVERT: U 496 ASP cc_start: 0.7334 (m-30) cc_final: 0.6927 (m-30) REVERT: V 57 GLU cc_start: 0.6885 (tp30) cc_final: 0.6579 (tp30) REVERT: V 249 GLN cc_start: 0.8115 (tm-30) cc_final: 0.7745 (tm-30) REVERT: V 250 LYS cc_start: 0.8465 (mmtm) cc_final: 0.7937 (mmmm) REVERT: V 284 SER cc_start: 0.8118 (p) cc_final: 0.7818 (m) REVERT: V 288 GLU cc_start: 0.7717 (tm-30) cc_final: 0.7429 (tm-30) REVERT: V 293 ASP cc_start: 0.7640 (t0) cc_final: 0.7253 (t70) REVERT: V 328 LYS cc_start: 0.8236 (mttt) cc_final: 0.7999 (mtmt) REVERT: V 329 TYR cc_start: 0.8382 (m-10) cc_final: 0.7881 (m-80) REVERT: V 397 ARG cc_start: 0.7003 (ptt90) cc_final: 0.6626 (ptt90) REVERT: V 417 TYR cc_start: 0.8723 (OUTLIER) cc_final: 0.7838 (m-80) REVERT: V 432 ASP cc_start: 0.7670 (p0) cc_final: 0.6417 (p0) REVERT: V 435 MET cc_start: 0.7892 (mpp) cc_final: 0.7407 (mpp) REVERT: V 441 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7543 (mm-30) REVERT: Z 55 LEU cc_start: 0.8674 (OUTLIER) cc_final: 0.7771 (mt) REVERT: Z 99 LYS cc_start: 0.7684 (mmtp) cc_final: 0.7180 (mmtp) REVERT: Z 156 ILE cc_start: 0.7935 (pt) cc_final: 0.7602 (mt) REVERT: Z 185 GLU cc_start: 0.5927 (pm20) cc_final: 0.5709 (pm20) REVERT: Z 353 LYS cc_start: 0.8407 (mmtt) cc_final: 0.8200 (mmtt) REVERT: Z 364 LYS cc_start: 0.6484 (pttp) cc_final: 0.5826 (pttp) REVERT: Z 374 GLN cc_start: 0.7047 (tp40) cc_final: 0.6528 (tp40) REVERT: Z 393 ILE cc_start: 0.7967 (tp) cc_final: 0.7653 (tp) REVERT: Z 431 ASN cc_start: 0.7360 (t0) cc_final: 0.6788 (t0) REVERT: Z 453 GLU cc_start: 0.6195 (mp0) cc_final: 0.5941 (mp0) REVERT: Z 457 THR cc_start: -0.1926 (OUTLIER) cc_final: -0.2135 (m) REVERT: Z 518 PHE cc_start: 0.4623 (OUTLIER) cc_final: 0.4356 (m-10) REVERT: R 189 TYR cc_start: 0.5802 (OUTLIER) cc_final: 0.4793 (t80) REVERT: R 194 ASP cc_start: 0.6033 (t0) cc_final: 0.5779 (t0) REVERT: R 199 ASN cc_start: 0.7118 (m110) cc_final: 0.6726 (t0) REVERT: R 268 GLU cc_start: 0.6170 (mp0) cc_final: 0.5838 (mp0) REVERT: R 283 GLN cc_start: 0.6311 (OUTLIER) cc_final: 0.6038 (tt0) REVERT: R 294 LEU cc_start: 0.6658 (mt) cc_final: 0.6396 (mp) REVERT: R 304 GLN cc_start: 0.6490 (mt0) cc_final: 0.5872 (mm-40) REVERT: R 349 GLN cc_start: 0.5989 (mm-40) cc_final: 0.5638 (tm-30) REVERT: R 353 GLU cc_start: 0.6826 (tp30) cc_final: 0.6454 (tp30) REVERT: R 413 GLU cc_start: 0.5994 (pp20) cc_final: 0.5745 (pp20) REVERT: R 416 SER cc_start: 0.5976 (m) cc_final: 0.5296 (p) REVERT: R 445 ARG cc_start: 0.5816 (ptt180) cc_final: 0.5226 (ptt90) REVERT: R 456 GLU cc_start: 0.5993 (pm20) cc_final: 0.5553 (pm20) REVERT: R 470 TRP cc_start: 0.7001 (m100) cc_final: 0.6241 (m100) REVERT: C 28 MET cc_start: 0.6103 (mmm) cc_final: 0.5502 (mmm) REVERT: C 65 HIS cc_start: 0.7219 (OUTLIER) cc_final: 0.6837 (p-80) outliers start: 248 outliers final: 193 residues processed: 2416 average time/residue: 0.7181 time to fit residues: 2892.3793 Evaluate side-chains 2495 residues out of total 7826 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 2272 time to evaluate : 6.021 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 70 ARG Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain L residue 179 MET Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 30 LEU Chi-restraints excluded: chain D residue 34 GLU Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 190 GLU Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 269 TRP Chi-restraints excluded: chain A residue 509 VAL Chi-restraints excluded: chain A residue 597 LEU Chi-restraints excluded: chain A residue 673 ASP Chi-restraints excluded: chain A residue 705 ASP Chi-restraints excluded: chain A residue 766 LEU Chi-restraints excluded: chain A residue 770 TYR Chi-restraints excluded: chain A residue 791 VAL Chi-restraints excluded: chain A residue 897 THR Chi-restraints excluded: chain A residue 951 ILE Chi-restraints excluded: chain A residue 962 CYS Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1022 GLU Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1199 LYS Chi-restraints excluded: chain A residue 1239 THR Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1284 GLU Chi-restraints excluded: chain A residue 1312 ASN Chi-restraints excluded: chain A residue 1361 ASP Chi-restraints excluded: chain A residue 1441 LEU Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1797 ILE Chi-restraints excluded: chain A residue 1833 HIS Chi-restraints excluded: chain A residue 1877 LEU Chi-restraints excluded: chain N residue 70 VAL Chi-restraints excluded: chain N residue 112 LEU Chi-restraints excluded: chain N residue 153 VAL Chi-restraints excluded: chain N residue 161 LEU Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 173 ILE Chi-restraints excluded: chain N residue 233 CYS Chi-restraints excluded: chain N residue 256 VAL Chi-restraints excluded: chain N residue 365 LEU Chi-restraints excluded: chain N residue 374 LEU Chi-restraints excluded: chain N residue 383 GLU Chi-restraints excluded: chain N residue 456 LEU Chi-restraints excluded: chain N residue 514 LEU Chi-restraints excluded: chain N residue 523 LEU Chi-restraints excluded: chain N residue 525 ASP Chi-restraints excluded: chain N residue 529 HIS Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 555 HIS Chi-restraints excluded: chain N residue 563 ASP Chi-restraints excluded: chain N residue 564 MET Chi-restraints excluded: chain N residue 641 LEU Chi-restraints excluded: chain N residue 657 VAL Chi-restraints excluded: chain N residue 685 VAL Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 70 CYS Chi-restraints excluded: chain I residue 86 ASP Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 110 VAL Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 215 LYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 317 LEU Chi-restraints excluded: chain I residue 318 GLN Chi-restraints excluded: chain I residue 335 GLN Chi-restraints excluded: chain I residue 414 PHE Chi-restraints excluded: chain I residue 443 LYS Chi-restraints excluded: chain I residue 455 HIS Chi-restraints excluded: chain I residue 487 VAL Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 600 ILE Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 705 MET Chi-restraints excluded: chain I residue 717 MET Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 55 MET Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 99 LEU Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 158 LEU Chi-restraints excluded: chain O residue 159 GLN Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 262 LEU Chi-restraints excluded: chain O residue 356 ASP Chi-restraints excluded: chain O residue 359 VAL Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 522 ASP Chi-restraints excluded: chain O residue 568 LEU Chi-restraints excluded: chain O residue 576 ASN Chi-restraints excluded: chain O residue 577 THR Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 691 ILE Chi-restraints excluded: chain O residue 717 GLN Chi-restraints excluded: chain S residue 119 GLU Chi-restraints excluded: chain S residue 328 VAL Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 407 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 88 GLN Chi-restraints excluded: chain K residue 123 MET Chi-restraints excluded: chain K residue 175 MET Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 211 LYS Chi-restraints excluded: chain K residue 239 GLU Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 407 GLU Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 14 LEU Chi-restraints excluded: chain M residue 16 ASP Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 106 THR Chi-restraints excluded: chain J residue 8 VAL Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 115 CYS Chi-restraints excluded: chain J residue 144 LEU Chi-restraints excluded: chain J residue 491 LEU Chi-restraints excluded: chain J residue 613 LEU Chi-restraints excluded: chain J residue 696 ILE Chi-restraints excluded: chain P residue 70 GLN Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 483 GLU Chi-restraints excluded: chain P residue 503 CYS Chi-restraints excluded: chain P residue 690 ASP Chi-restraints excluded: chain P residue 748 LYS Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 128 ILE Chi-restraints excluded: chain Q residue 190 LEU Chi-restraints excluded: chain Q residue 204 LEU Chi-restraints excluded: chain Q residue 253 LEU Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 435 ILE Chi-restraints excluded: chain Q residue 491 LEU Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 207 LEU Chi-restraints excluded: chain Y residue 261 LEU Chi-restraints excluded: chain Y residue 309 ASP Chi-restraints excluded: chain Y residue 311 TYR Chi-restraints excluded: chain Y residue 314 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 446 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 467 LYS Chi-restraints excluded: chain Y residue 510 VAL Chi-restraints excluded: chain Y residue 520 VAL Chi-restraints excluded: chain U residue 58 LEU Chi-restraints excluded: chain U residue 77 THR Chi-restraints excluded: chain U residue 131 ASP Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 280 ASP Chi-restraints excluded: chain U residue 283 LEU Chi-restraints excluded: chain U residue 312 MET Chi-restraints excluded: chain U residue 323 LEU Chi-restraints excluded: chain U residue 369 THR Chi-restraints excluded: chain U residue 428 LEU Chi-restraints excluded: chain U residue 553 ILE Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 193 VAL Chi-restraints excluded: chain V residue 207 LEU Chi-restraints excluded: chain V residue 213 ILE Chi-restraints excluded: chain V residue 215 ASP Chi-restraints excluded: chain V residue 248 LEU Chi-restraints excluded: chain V residue 260 SER Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 450 VAL Chi-restraints excluded: chain V residue 476 LEU Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 55 LEU Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 177 ASN Chi-restraints excluded: chain Z residue 223 THR Chi-restraints excluded: chain Z residue 239 TRP Chi-restraints excluded: chain Z residue 295 GLU Chi-restraints excluded: chain Z residue 386 MET Chi-restraints excluded: chain Z residue 394 ILE Chi-restraints excluded: chain Z residue 400 ILE Chi-restraints excluded: chain Z residue 429 MET Chi-restraints excluded: chain Z residue 457 THR Chi-restraints excluded: chain Z residue 518 PHE Chi-restraints excluded: chain R residue 9 LEU Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 161 LEU Chi-restraints excluded: chain R residue 174 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 190 LEU Chi-restraints excluded: chain R residue 201 LEU Chi-restraints excluded: chain R residue 226 SER Chi-restraints excluded: chain R residue 283 GLN Chi-restraints excluded: chain R residue 288 SER Chi-restraints excluded: chain R residue 341 ASN Chi-restraints excluded: chain R residue 386 ASN Chi-restraints excluded: chain R residue 439 LEU Chi-restraints excluded: chain R residue 459 VAL Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 43 ASP Chi-restraints excluded: chain C residue 57 MET Chi-restraints excluded: chain C residue 65 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 883 random chunks: chunk 556 optimal weight: 1.9990 chunk 746 optimal weight: 3.9990 chunk 214 optimal weight: 0.5980 chunk 645 optimal weight: 0.9980 chunk 103 optimal weight: 0.0570 chunk 194 optimal weight: 10.0000 chunk 701 optimal weight: 0.4980 chunk 293 optimal weight: 0.6980 chunk 720 optimal weight: 5.9990 chunk 88 optimal weight: 9.9990 chunk 129 optimal weight: 0.5980 overall best weight: 0.4898 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 60 GLN ** L 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 645 HIS A1165 HIS A1481 ASN ** A1591 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1727 ASN ** N 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 290 HIS ** N 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 318 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 609 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 110 GLN ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 739 GLN ** S 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 282 ASN K 318 HIS K 494 ASN J 14 GLN J 773 ASN P 18 HIS P 166 GLN ** P 665 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 693 ASN Q 20 GLN ** Q 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 83 HIS Y 166 GLN ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 274 HIS V 355 GLN V 407 GLN V 448 GLN V 479 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 177 ASN ** Z 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 191 ASN ** R 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 367 GLN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 423 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4036 r_free = 0.4036 target = 0.156275 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.127586 restraints weight = 172795.531| |-----------------------------------------------------------------------------| r_work (start): 0.3628 rms_B_bonded: 3.13 r_work: 0.3468 rms_B_bonded: 3.58 restraints_weight: 0.5000 r_work (final): 0.3468 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3470 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3470 r_free = 0.3470 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.14 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3470 r_free = 0.3470 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.14 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3470 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7575 moved from start: 0.3675 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 72949 Z= 0.199 Angle : 0.684 15.775 98731 Z= 0.340 Chirality : 0.041 0.314 10986 Planarity : 0.004 0.080 12592 Dihedral : 4.393 35.077 9721 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 14.72 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.46 % Favored : 96.52 % Rotamer: Outliers : 3.19 % Allowed : 27.07 % Favored : 69.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.85 (0.09), residues: 8819 helix: 1.43 (0.07), residues: 5606 sheet: -0.08 (0.22), residues: 569 loop : -1.13 (0.12), residues: 2644 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.066 0.002 TRP K 42 HIS 0.011 0.001 HIS Z 89 PHE 0.076 0.002 PHE K 164 TYR 0.042 0.001 TYR Y 100 ARG 0.021 0.001 ARG N 127 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 37284.59 seconds wall clock time: 642 minutes 30.77 seconds (38550.77 seconds total)