Starting phenix.real_space_refine on Wed Apr 10 14:01:25 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qe7_13931/04_2024/7qe7_13931.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qe7_13931/04_2024/7qe7_13931.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qe7_13931/04_2024/7qe7_13931.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qe7_13931/04_2024/7qe7_13931.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qe7_13931/04_2024/7qe7_13931.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qe7_13931/04_2024/7qe7_13931.pdb" } resolution = 2.9 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= 0.002 sd= 0.037 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 45550 2.51 5 N 12234 2.21 5 O 13203 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "L TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 26": "OE1" <-> "OE2" Residue "A GLU 72": "OE1" <-> "OE2" Residue "A GLU 82": "OE1" <-> "OE2" Residue "A GLU 85": "OE1" <-> "OE2" Residue "A GLU 447": "OE1" <-> "OE2" Residue "A TYR 653": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 741": "OE1" <-> "OE2" Residue "A GLU 788": "OE1" <-> "OE2" Residue "A GLU 1010": "OE1" <-> "OE2" Residue "A GLU 1202": "OE1" <-> "OE2" Residue "A GLU 1276": "OE1" <-> "OE2" Residue "A GLU 1343": "OE1" <-> "OE2" Residue "A GLU 1450": "OE1" <-> "OE2" Residue "A GLU 1649": "OE1" <-> "OE2" Residue "A GLU 1785": "OE1" <-> "OE2" Residue "A GLU 1804": "OE1" <-> "OE2" Residue "A GLU 1828": "OE1" <-> "OE2" Residue "A GLU 1843": "OE1" <-> "OE2" Residue "N GLU 77": "OE1" <-> "OE2" Residue "N GLU 133": "OE1" <-> "OE2" Residue "N GLU 151": "OE1" <-> "OE2" Residue "N GLU 274": "OE1" <-> "OE2" Residue "N PHE 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 366": "OE1" <-> "OE2" Residue "N GLU 536": "OE1" <-> "OE2" Residue "N GLU 538": "OE1" <-> "OE2" Residue "N GLU 627": "OE1" <-> "OE2" Residue "I GLU 22": "OE1" <-> "OE2" Residue "I GLU 186": "OE1" <-> "OE2" Residue "I TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 338": "OE1" <-> "OE2" Residue "I GLU 357": "OE1" <-> "OE2" Residue "I PHE 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 166": "OE1" <-> "OE2" Residue "O GLU 252": "OE1" <-> "OE2" Residue "O GLU 326": "OE1" <-> "OE2" Residue "O GLU 622": "OE1" <-> "OE2" Residue "O GLU 638": "OE1" <-> "OE2" Residue "O GLU 685": "OE1" <-> "OE2" Residue "S GLU 373": "OE1" <-> "OE2" Residue "K GLU 283": "OE1" <-> "OE2" Residue "M GLU 38": "OE1" <-> "OE2" Residue "M GLU 40": "OE1" <-> "OE2" Residue "M GLU 52": "OE1" <-> "OE2" Residue "J GLU 157": "OE1" <-> "OE2" Residue "J GLU 514": "OE1" <-> "OE2" Residue "J GLU 686": "OE1" <-> "OE2" Residue "P GLU 29": "OE1" <-> "OE2" Residue "P GLU 568": "OE1" <-> "OE2" Residue "P GLU 610": "OE1" <-> "OE2" Residue "P GLU 649": "OE1" <-> "OE2" Residue "Q GLU 4": "OE1" <-> "OE2" Residue "Q GLU 35": "OE1" <-> "OE2" Residue "Q GLU 36": "OE1" <-> "OE2" Residue "Q GLU 183": "OE1" <-> "OE2" Residue "Q GLU 217": "OE1" <-> "OE2" Residue "Q GLU 229": "OE1" <-> "OE2" Residue "Q GLU 277": "OE1" <-> "OE2" Residue "Q PHE 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 407": "OE1" <-> "OE2" Residue "Q GLU 463": "OE1" <-> "OE2" Residue "Y GLU 262": "OE1" <-> "OE2" Residue "Y GLU 295": "OE1" <-> "OE2" Residue "Y GLU 425": "OE1" <-> "OE2" Residue "U GLU 57": "OE1" <-> "OE2" Residue "U GLU 133": "OE1" <-> "OE2" Residue "U GLU 157": "OE1" <-> "OE2" Residue "U GLU 187": "OE1" <-> "OE2" Residue "U GLU 231": "OE1" <-> "OE2" Residue "U GLU 288": "OE1" <-> "OE2" Residue "U TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 315": "OE1" <-> "OE2" Residue "U GLU 332": "OE1" <-> "OE2" Residue "U GLU 348": "OE1" <-> "OE2" Residue "U GLU 441": "OE1" <-> "OE2" Residue "U GLU 484": "OE1" <-> "OE2" Residue "V GLU 133": "OE1" <-> "OE2" Residue "V GLU 166": "OE1" <-> "OE2" Residue "V TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 544": "OE1" <-> "OE2" Residue "Z GLU 137": "OE1" <-> "OE2" Residue "Z GLU 262": "OE1" <-> "OE2" Residue "Z GLU 391": "OE1" <-> "OE2" Residue "Z GLU 415": "OE1" <-> "OE2" Residue "Z GLU 453": "OE1" <-> "OE2" Residue "Z GLU 489": "OE1" <-> "OE2" Residue "R GLU 6": "OE1" <-> "OE2" Residue "R GLU 239": "OE1" <-> "OE2" Residue "R GLU 268": "OE1" <-> "OE2" Residue "R GLU 306": "OE1" <-> "OE2" Residue "C GLU 21": "OE1" <-> "OE2" Residue "C GLU 84": "OE1" <-> "OE2" 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: 71432 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: 784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 784 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain breaks: 2 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 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: 4097 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 510, 4089 Classifications: {'peptide': 510} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 493} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 510, 4089 Classifications: {'peptide': 510} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 493} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 4176 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: 3445 Number of conformers: 1 Conformer: "" Number of residues, atoms: 440, 3445 Classifications: {'peptide': 440} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 17, 'TRANS': 421} Chain breaks: 4 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 70.320 26.904 178.609 1.00 87.80 S ATOM 16496 SG CYS N 224 68.196 27.325 181.214 1.00105.44 S ATOM 16549 SG CYS N 231 66.874 24.759 179.316 1.00105.99 S ATOM 16569 SG CYS N 233 66.416 27.409 177.896 1.00 95.70 S ATOM 32269 SG CYS S 378 124.453 68.160 139.279 1.00171.20 S ATOM 32294 SG CYS S 381 121.277 68.544 136.332 1.00175.03 S ATOM 32413 SG CYS S 396 124.524 71.155 137.558 1.00177.52 S ATOM 32452 SG CYS S 401 120.855 70.158 139.063 1.00164.02 S ATOM 32493 SG CYS S 406 128.014 68.709 152.030 1.00187.72 S ATOM 32515 SG CYS S 409 127.190 65.492 154.031 1.00175.47 S ATOM 32596 SG CYS S 419 129.772 67.509 155.661 1.00200.11 S ATOM 70934 SG CYS C 23 143.009 65.904 132.482 1.00186.80 S ATOM 70952 SG CYS C 26 139.709 65.878 132.754 1.00185.50 S ATOM 71203 SG CYS C 59 140.206 64.046 129.747 1.00189.21 S ATOM 71011 SG CYS C 34 136.870 59.045 130.966 1.00192.65 S ATOM 71032 SG CYS C 37 135.772 56.448 129.130 1.00195.00 S ATOM 71081 SG CYS C 44 139.454 57.567 131.441 1.00198.96 S ATOM 71136 SG CYS C 51 154.068 68.264 125.678 1.00197.73 S ATOM 71324 SG CYS C 73 150.670 68.879 126.916 1.00194.69 S ATOM 71345 SG CYS C 76 154.232 71.161 126.882 1.00196.56 S Time building chain proxies: 32.89, per 1000 atoms: 0.46 Number of scatterers: 71432 At special positions: 0 Unit cell: (187.25, 214, 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 13203 8.00 N 12234 7.00 C 45550 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=2.04 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: 22.24 Conformation dependent library (CDL) restraints added in 11.3 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 23 " pdb="ZN ZN C 101 " - pdb=" SG CYS C 26 " pdb=" ZN C 102 " pdb="ZN ZN C 102 " - pdb=" ND1 HIS C 58 " pdb="ZN ZN C 102 " - pdb=" SG CYS C 44 " pdb="ZN ZN C 102 " - pdb=" SG CYS C 34 " pdb="ZN ZN C 102 " - pdb=" SG CYS C 37 " pdb=" ZN C 103 " pdb="ZN ZN C 103 " - pdb=" ND1 HIS C 53 " pdb="ZN ZN C 103 " - pdb=" SG CYS C 76 " pdb="ZN ZN C 103 " - pdb=" SG CYS C 73 " pdb="ZN ZN C 103 " - pdb=" SG CYS C 51 " pdb=" ZN N 901 " pdb="ZN ZN N 901 " - pdb=" SG CYS N 224 " pdb="ZN ZN N 901 " - pdb=" SG CYS N 221 " pdb="ZN ZN N 901 " - pdb=" SG CYS N 233 " pdb="ZN ZN N 901 " - pdb=" SG CYS N 231 " pdb=" ZN S 501 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 381 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 396 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 401 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 378 " pdb=" ZN S 502 " pdb="ZN ZN S 502 " - pdb=" SG CYS S 409 " pdb="ZN ZN S 502 " - pdb=" NE2 HIS S 414 " 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 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17058 Finding SS restraints... Secondary structure from input PDB file: 418 helices and 35 sheets defined 64.7% alpha, 7.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.48 Creating SS restraints... Processing helix chain 'L' and resid 12 through 18 removed outlier: 3.604A pdb=" N ARG L 18 " --> pdb=" O LYS L 14 " (cutoff:3.500A) Processing helix chain 'L' and resid 42 through 46 Processing helix chain 'L' and resid 86 through 89 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 removed outlier: 3.879A pdb=" N MET L 179 " --> pdb=" O THR L 175 " (cutoff:3.500A) Processing helix chain 'D' and resid 25 through 46 removed outlier: 3.857A pdb=" N GLU D 29 " --> pdb=" O VAL D 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 22 through 30 removed outlier: 4.101A pdb=" N ASP A 26 " --> pdb=" O PRO A 22 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N HIS A 30 " --> pdb=" O ASP A 26 " (cutoff:3.500A) Processing helix chain 'A' and resid 275 through 283 removed outlier: 3.603A pdb=" N VAL A 281 " --> pdb=" O GLU A 277 " (cutoff:3.500A) removed outlier: 4.408A 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: 4.053A pdb=" N ASN A 680 " --> pdb=" O ALA A 676 " (cutoff:3.500A) Processing helix chain 'A' and resid 703 through 712 removed outlier: 3.732A pdb=" N TRP A 707 " --> pdb=" O SER A 703 " (cutoff:3.500A) Processing helix chain 'A' and resid 713 through 722 Processing helix chain 'A' and resid 725 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: 4.880A pdb=" N GLU A 788 " --> pdb=" O CYS A 784 " (cutoff:3.500A) removed outlier: 4.278A 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 827 through 831 Processing helix chain 'A' and resid 843 through 853 Processing helix chain 'A' and resid 867 through 881 removed outlier: 3.568A pdb=" N ARG A 871 " --> pdb=" O CYS A 867 " (cutoff:3.500A) Processing helix chain 'A' and resid 885 through 890 removed outlier: 4.083A pdb=" N SER A 889 " --> pdb=" O GLU A 885 " (cutoff:3.500A) Processing helix chain 'A' and resid 925 through 938 Processing helix chain 'A' and resid 940 through 945 Processing helix chain 'A' and resid 948 through 965 Proline residue: A 954 - end of helix Processing helix chain 'A' and resid 971 through 979 Processing helix chain 'A' and resid 980 through 984 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: 4.086A pdb=" N ARG A1076 " --> pdb=" O GLN A1072 " (cutoff:3.500A) Processing helix chain 'A' and resid 1079 through 1088 removed outlier: 4.493A pdb=" N GLY A1083 " --> pdb=" O ALA A1079 " (cutoff:3.500A) Processing helix chain 'A' and resid 1132 through 1146 removed outlier: 3.547A pdb=" N PHE A1137 " --> pdb=" O SER A1133 " (cutoff:3.500A) 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 1189 through 1199 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: 3.875A pdb=" N GLY A1278 " --> pdb=" O LEU A1274 " (cutoff:3.500A) Processing helix chain 'A' and resid 1290 through 1307 removed outlier: 3.605A pdb=" N TYR A1294 " --> pdb=" O ASP A1290 " (cutoff:3.500A) 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: 4.260A pdb=" N TRP A1386 " --> pdb=" O SER A1382 " (cutoff:3.500A) Processing helix chain 'A' and resid 1395 through 1399 removed outlier: 3.812A pdb=" N VAL A1399 " --> pdb=" O LEU A1396 " (cutoff:3.500A) Processing helix chain 'A' and resid 1400 through 1415 Processing helix chain 'A' and resid 1416 through 1419 Processing helix chain 'A' and resid 1422 through 1428 Processing helix chain 'A' and resid 1431 through 1444 removed outlier: 4.665A pdb=" N SER A1440 " --> pdb=" O GLU A1436 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N LEU A1441 " --> pdb=" O ASN A1437 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE A1444 " --> pdb=" O SER A1440 " (cutoff:3.500A) Processing helix chain 'A' and resid 1453 through 1476 removed outlier: 3.784A pdb=" N LEU A1457 " --> pdb=" O ASN A1453 " (cutoff:3.500A) Processing helix chain 'A' and resid 1481 through 1500 removed outlier: 3.945A pdb=" N SER A1500 " --> pdb=" O MET A1496 " (cutoff:3.500A) 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 removed outlier: 3.531A pdb=" N PHE A1566 " --> pdb=" O LEU A1562 " (cutoff:3.500A) 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 1612 removed outlier: 4.471A pdb=" N TYR A1610 " --> pdb=" O ARG A1607 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL A1611 " --> pdb=" O HIS A1608 " (cutoff:3.500A) Processing helix chain 'A' and resid 1659 through 1663 removed outlier: 3.765A pdb=" N LEU A1663 " --> pdb=" O LEU A1660 " (cutoff:3.500A) Processing helix chain 'A' and resid 1684 through 1693 removed outlier: 3.597A pdb=" N LYS A1693 " --> pdb=" O SER A1689 " (cutoff:3.500A) Processing helix chain 'A' and resid 1725 through 1733 removed outlier: 3.858A pdb=" N GLU A1729 " --> pdb=" O ASN A1725 " (cutoff:3.500A) Processing helix chain 'A' and resid 1734 through 1739 removed outlier: 4.545A pdb=" N SER A1739 " --> pdb=" O GLU A1736 " (cutoff:3.500A) Processing helix chain 'A' and resid 1744 through 1754 Processing helix chain 'A' and resid 1764 through 1781 Processing helix chain 'A' and resid 1783 through 1785 No H-bonds generated for 'chain 'A' and resid 1783 through 1785' Processing helix chain 'A' and resid 1786 through 1802 Processing helix chain 'A' and resid 1808 through 1822 Processing helix chain 'A' and resid 1824 through 1830 removed outlier: 4.283A 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: 4.081A 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 1892 Processing helix chain 'A' and resid 1910 through 1920 removed outlier: 3.730A pdb=" N LEU A1914 " --> pdb=" O SER A1910 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLN A1920 " --> pdb=" O PHE A1916 " (cutoff:3.500A) Processing helix chain 'A' and resid 1924 through 1936 removed outlier: 3.698A 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 70 through 86 Processing helix chain 'N' and resid 86 through 100 removed outlier: 3.744A 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: 3.797A 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 217 removed outlier: 3.647A pdb=" N ARG N 214 " --> pdb=" O ARG N 210 " (cutoff:3.500A) Processing helix chain 'N' and resid 227 through 231 removed outlier: 3.766A pdb=" N CYS N 231 " --> pdb=" O LYS N 228 " (cutoff:3.500A) Processing helix chain 'N' and resid 232 through 250 removed outlier: 3.704A pdb=" N LEU N 237 " --> pdb=" O CYS N 233 " (cutoff:3.500A) removed outlier: 4.100A 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: 3.577A pdb=" N THR N 320 " --> pdb=" O GLU N 316 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU N 321 " --> pdb=" O ALA N 317 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ILE N 335 " --> pdb=" O PHE N 331 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N PHE N 345 " --> pdb=" O ILE N 341 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N SER N 346 " --> pdb=" O GLU N 342 " (cutoff:3.500A) removed outlier: 3.531A 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 370 through 386 Processing helix chain 'N' and resid 392 through 411 Processing helix chain 'N' and resid 414 through 431 removed outlier: 3.556A pdb=" N GLU N 422 " --> pdb=" O GLU N 418 " (cutoff:3.500A) Proline residue: N 423 - end of helix 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: 4.048A pdb=" N PHE N 515 " --> pdb=" O SER N 511 " (cutoff:3.500A) Processing helix chain 'N' and resid 534 through 550 removed outlier: 3.917A pdb=" N VAL N 542 " --> pdb=" O GLU N 538 " (cutoff:3.500A) Processing helix chain 'N' and resid 554 through 581 removed outlier: 3.611A pdb=" N LEU N 561 " --> pdb=" O CYS N 557 " (cutoff:3.500A) removed outlier: 3.632A 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 701 removed outlier: 3.791A 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: 4.203A pdb=" N ILE I 164 " --> pdb=" O ASN I 160 " (cutoff:3.500A) Processing helix chain 'I' and resid 238 through 244 removed outlier: 3.535A pdb=" N TYR I 242 " --> pdb=" O THR I 238 " (cutoff:3.500A) Processing helix chain 'I' and resid 244 through 276 removed outlier: 3.501A pdb=" N TRP I 276 " --> pdb=" O MET I 272 " (cutoff:3.500A) Processing helix chain 'I' and resid 278 through 292 removed outlier: 3.572A pdb=" N GLN I 282 " --> pdb=" O GLU I 278 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N MET I 283 " --> pdb=" O ILE I 279 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP I 284 " --> pdb=" O LEU I 280 " (cutoff:3.500A) Processing helix chain 'I' and resid 299 through 310 Processing helix chain 'I' and resid 314 through 323 Processing helix chain 'I' and resid 326 through 371 removed outlier: 4.192A pdb=" N GLN I 353 " --> pdb=" O ILE I 349 " (cutoff:3.500A) removed outlier: 4.534A 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 428 Processing helix chain 'I' and resid 442 through 456 removed outlier: 3.804A pdb=" N VAL I 448 " --> pdb=" O ASP I 444 " (cutoff:3.500A) 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 removed outlier: 3.577A pdb=" N ASN I 503 " --> pdb=" O ASP I 499 " (cutoff:3.500A) Processing helix chain 'I' and resid 521 through 548 removed outlier: 3.643A pdb=" N VAL I 525 " --> pdb=" O SER I 521 " (cutoff:3.500A) Proline residue: I 540 - end of helix Processing helix chain 'I' and resid 671 through 675 Processing helix chain 'O' and resid 31 through 46 Processing helix chain 'O' and resid 56 through 70 removed outlier: 3.971A 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: 3.739A pdb=" N ALA O 90 " --> pdb=" O CYS O 86 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ASN O 91 " --> pdb=" O PRO O 87 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER O 92 " --> pdb=" O GLN O 88 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY O 103 " --> pdb=" O LEU O 99 " (cutoff:3.500A) Processing helix chain 'O' and resid 104 through 118 removed outlier: 3.895A 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 170 removed outlier: 3.758A pdb=" N LYS O 168 " --> pdb=" O ASN O 164 " (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: 4.304A pdb=" N HIS O 254 " --> pdb=" O PHE O 250 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N TYR O 255 " --> pdb=" O ALA O 251 " (cutoff:3.500A) Processing helix chain 'O' and resid 266 through 281 removed outlier: 3.846A pdb=" N THR O 271 " --> pdb=" O VAL O 267 " (cutoff:3.500A) Processing helix chain 'O' and resid 298 through 315 removed outlier: 4.344A pdb=" N TYR O 302 " --> pdb=" O ARG O 298 " (cutoff:3.500A) Processing helix chain 'O' and resid 316 through 334 removed outlier: 3.731A pdb=" N GLU O 326 " --> pdb=" O LEU O 322 " (cutoff:3.500A) Processing helix chain 'O' and resid 336 through 351 removed outlier: 3.575A pdb=" N GLN O 341 " --> pdb=" O HIS O 337 " (cutoff:3.500A) removed outlier: 3.649A 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 402 Processing helix chain 'O' and resid 402 through 412 removed outlier: 4.444A pdb=" N LEU O 408 " --> pdb=" O ASP O 404 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N HIS O 412 " --> pdb=" O LEU O 408 " (cutoff:3.500A) Processing helix chain 'O' and resid 414 through 432 removed outlier: 3.557A pdb=" N ASP O 419 " --> pdb=" O SER O 415 " (cutoff:3.500A) Processing helix chain 'O' and resid 434 through 447 Processing helix chain 'O' and resid 464 through 479 removed outlier: 3.563A pdb=" N LEU O 470 " --> pdb=" O PHE O 466 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N HIS O 472 " --> pdb=" O VAL O 468 " (cutoff:3.500A) Processing helix chain 'O' and resid 482 through 497 Processing helix chain 'O' and resid 503 through 521 removed outlier: 4.335A pdb=" N TRP O 507 " --> pdb=" O HIS O 503 " (cutoff:3.500A) Processing helix chain 'O' and resid 524 through 539 removed outlier: 3.939A pdb=" N THR O 533 " --> pdb=" O ASP O 529 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N GLY O 534 " --> pdb=" O SER O 530 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALA O 537 " --> pdb=" O THR O 533 " (cutoff:3.500A) Processing helix chain 'O' and resid 539 through 554 Processing helix chain 'O' and resid 556 through 574 Processing helix chain 'O' and resid 576 through 591 Processing helix chain 'O' and resid 596 through 598 No H-bonds generated for 'chain 'O' and resid 596 through 598' Processing helix chain 'O' and resid 599 through 614 removed outlier: 4.401A pdb=" N MET O 603 " --> pdb=" O ILE O 599 " (cutoff:3.500A) Processing helix chain 'O' and resid 616 through 634 Processing helix chain 'O' and resid 636 through 648 removed outlier: 4.459A pdb=" N MET O 646 " --> pdb=" O SER O 642 " (cutoff:3.500A) Processing helix chain 'O' and resid 648 through 654 removed outlier: 3.564A pdb=" N ASP O 654 " --> pdb=" O PRO O 650 " (cutoff:3.500A) Processing helix chain 'O' and resid 656 through 675 removed outlier: 3.692A pdb=" N MET O 664 " --> pdb=" O LYS O 660 " (cutoff:3.500A) Processing helix chain 'O' and resid 679 through 704 removed outlier: 3.650A pdb=" N ALA O 689 " --> pdb=" O GLU O 685 " (cutoff:3.500A) removed outlier: 3.675A 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 358 through 368 removed outlier: 3.804A pdb=" N PHE S 362 " --> pdb=" O ARG S 358 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER S 363 " --> pdb=" O HIS S 359 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLU S 364 " --> pdb=" O ASN S 360 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL S 365 " --> pdb=" O GLU S 361 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N THR S 368 " --> pdb=" O GLU S 364 " (cutoff:3.500A) Processing helix chain 'S' and resid 437 through 447 removed outlier: 3.586A pdb=" N LEU S 447 " --> pdb=" O ASN S 443 " (cutoff:3.500A) Processing helix chain 'K' and resid 3 through 16 Processing helix chain 'K' and resid 19 through 33 removed outlier: 3.629A pdb=" N PHE K 24 " --> pdb=" O GLN K 20 " (cutoff:3.500A) removed outlier: 4.197A 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: 3.802A 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: 3.826A 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 194 through 210 Processing helix chain 'K' and resid 230 through 244 removed outlier: 3.639A pdb=" N ALA K 238 " --> pdb=" O VAL K 234 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG K 240 " --> pdb=" O SER K 236 " (cutoff:3.500A) Processing helix chain 'K' and resid 246 through 258 removed outlier: 3.605A pdb=" N LEU K 253 " --> pdb=" O MET K 249 " (cutoff:3.500A) Processing helix chain 'K' and resid 266 through 278 removed outlier: 4.614A pdb=" N VAL K 270 " --> pdb=" O SER K 266 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL K 276 " --> pdb=" O ILE K 272 " (cutoff:3.500A) Processing helix chain 'K' and resid 280 through 295 Processing helix chain 'K' and resid 298 through 313 removed outlier: 4.201A pdb=" N TRP K 302 " --> pdb=" O ASN K 298 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY K 313 " --> pdb=" O TYR K 309 " (cutoff:3.500A) Processing helix chain 'K' and resid 315 through 330 Processing helix chain 'K' and resid 333 through 347 removed outlier: 3.780A pdb=" N TRP K 337 " --> pdb=" O TYR K 333 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU K 347 " --> pdb=" O SER K 343 " (cutoff:3.500A) Processing helix chain 'K' and resid 349 through 364 removed outlier: 3.712A pdb=" N LEU K 363 " --> pdb=" O THR K 359 " (cutoff:3.500A) Processing helix chain 'K' and resid 367 through 380 removed outlier: 4.547A pdb=" N MET K 371 " --> pdb=" O CYS K 367 " (cutoff:3.500A) Processing helix chain 'K' and resid 383 through 398 removed outlier: 3.661A pdb=" N ARG K 389 " --> pdb=" O LYS K 385 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N PHE K 390 " --> pdb=" O LEU K 386 " (cutoff:3.500A) Processing helix chain 'K' and resid 401 through 415 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: 4.033A pdb=" N LEU K 448 " --> pdb=" O TRP K 444 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ARG K 456 " --> pdb=" O GLY K 452 " (cutoff:3.500A) Processing helix chain 'K' and resid 460 through 475 removed outlier: 3.621A pdb=" N VAL K 473 " --> pdb=" O ARG K 469 " (cutoff:3.500A) removed outlier: 3.881A 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 removed outlier: 3.564A pdb=" N GLY K 528 " --> pdb=" O GLU K 524 " (cutoff:3.500A) 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: 3.839A pdb=" N PHE G 19 " --> pdb=" O ASP G 15 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ILE G 22 " --> pdb=" O GLU G 18 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 15 Processing helix chain 'W' and resid 16 through 25 removed outlier: 3.697A pdb=" N ASN W 21 " --> pdb=" O GLU W 17 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ILE W 22 " --> pdb=" O GLU W 18 " (cutoff:3.500A) Processing helix chain 'M' and resid 8 through 15 Processing helix chain 'M' and resid 16 through 21 Processing helix chain 'H' and resid 52 through 85 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 38 through 51 removed outlier: 3.531A pdb=" N SER J 51 " --> pdb=" O CYS J 47 " (cutoff:3.500A) Processing helix chain 'J' and resid 53 through 64 removed outlier: 3.633A pdb=" N ALA J 57 " --> pdb=" O LYS J 53 " (cutoff:3.500A) removed outlier: 3.622A 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 93 Processing helix chain 'J' and resid 102 through 111 removed outlier: 3.698A 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 removed outlier: 3.502A pdb=" N ILE J 158 " --> pdb=" O SER J 154 " (cutoff:3.500A) Processing helix chain 'J' and resid 163 through 168 removed outlier: 3.517A pdb=" N PHE J 168 " --> pdb=" O PRO J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 447 through 478 removed outlier: 4.224A pdb=" N LEU J 454 " --> pdb=" O GLN J 450 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN J 455 " --> pdb=" O ALA J 451 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N GLY J 461 " --> pdb=" O ALA J 457 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N LEU J 462 " --> pdb=" O ALA J 458 " (cutoff:3.500A) Processing helix chain 'J' and resid 480 through 490 removed outlier: 3.615A 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 512 Processing helix chain 'J' and resid 514 through 529 Processing helix chain 'J' and resid 535 through 546 Processing helix chain 'J' and resid 548 through 563 Processing helix chain 'J' and resid 566 through 580 removed outlier: 3.544A pdb=" N TRP J 570 " --> pdb=" O SER J 566 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLN J 580 " --> pdb=" O CYS J 576 " (cutoff:3.500A) Processing helix chain 'J' and resid 582 through 597 Processing helix chain 'J' and resid 600 through 613 removed outlier: 3.861A 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: 3.694A 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: 3.892A 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: 3.832A pdb=" N GLU J 728 " --> pdb=" O GLN J 724 " (cutoff:3.500A) Processing helix chain 'J' and resid 736 through 750 removed outlier: 3.785A pdb=" N TYR J 740 " --> pdb=" O GLU J 736 " (cutoff:3.500A) Processing helix chain 'J' and resid 752 through 766 Processing helix chain 'J' and resid 769 through 771 No H-bonds generated for 'chain 'J' and resid 769 through 771' Processing helix chain 'J' and resid 772 through 779 removed outlier: 3.555A pdb=" N LYS J 776 " --> pdb=" O ASN J 772 " (cutoff:3.500A) Processing helix chain 'P' and resid 6 through 18 Processing helix chain 'P' and resid 21 through 35 removed outlier: 3.956A pdb=" N LEU P 27 " --> pdb=" O ASP P 23 " (cutoff:3.500A) 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: 3.565A 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: 4.066A pdb=" N LEU P 454 " --> pdb=" O GLN P 450 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N GLY P 461 " --> pdb=" O ALA P 457 " (cutoff:3.500A) removed outlier: 5.298A 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 546 Processing helix chain 'P' and resid 550 through 561 Processing helix chain 'P' and resid 566 through 580 removed outlier: 3.738A pdb=" N TRP P 570 " --> pdb=" O SER P 566 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLN P 580 " --> pdb=" O CYS P 576 " (cutoff:3.500A) Processing helix chain 'P' and resid 582 through 597 removed outlier: 3.701A pdb=" N LYS P 588 " --> pdb=" O ASP P 584 " (cutoff:3.500A) Processing helix chain 'P' and resid 600 through 614 removed outlier: 3.936A 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: 3.667A 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: 4.095A pdb=" N LYS P 706 " --> pdb=" O ASN P 702 " (cutoff:3.500A) Processing helix chain 'P' and resid 718 through 731 removed outlier: 3.625A pdb=" N GLN P 731 " --> pdb=" O GLU P 727 " (cutoff:3.500A) Processing helix chain 'P' and resid 736 through 751 removed outlier: 3.897A pdb=" N TYR P 740 " --> pdb=" O GLU P 736 " (cutoff:3.500A) Processing helix chain 'P' and resid 752 through 767 removed outlier: 3.502A pdb=" N ASP P 767 " --> pdb=" O ALA P 763 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 16 removed outlier: 3.972A 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 62 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 removed outlier: 3.705A pdb=" N ILE Q 128 " --> pdb=" O SER Q 124 " (cutoff:3.500A) Processing helix chain 'Q' and resid 145 through 160 removed outlier: 3.862A pdb=" N TYR Q 151 " --> pdb=" O THR Q 147 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 173 removed outlier: 3.822A pdb=" N PHE Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N HIS Q 173 " --> pdb=" O LEU Q 169 " (cutoff:3.500A) Processing helix chain 'Q' and resid 177 through 188 Processing helix chain 'Q' and resid 195 through 207 Processing helix chain 'Q' and resid 232 through 244 Processing helix chain 'Q' and resid 246 through 256 removed outlier: 3.837A pdb=" N VAL Q 256 " --> pdb=" O LYS Q 252 " (cutoff:3.500A) Processing helix chain 'Q' and resid 266 through 278 removed outlier: 4.364A 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 312 removed outlier: 3.630A pdb=" N TRP Q 302 " --> pdb=" O ASN Q 298 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL Q 305 " --> pdb=" O SER Q 301 " (cutoff:3.500A) Processing helix chain 'Q' and resid 315 through 330 Processing helix chain 'Q' and resid 333 through 346 removed outlier: 4.070A pdb=" N TRP Q 337 " --> pdb=" O TYR Q 333 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE Q 338 " --> pdb=" O GLY Q 334 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N PHE Q 344 " --> pdb=" O TYR Q 340 " (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 removed outlier: 3.700A pdb=" N GLU Q 407 " --> pdb=" O PHE Q 403 " (cutoff:3.500A) Processing helix chain 'Q' and resid 417 through 433 Processing helix chain 'Q' and resid 444 through 458 removed outlier: 3.818A 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 removed outlier: 3.650A pdb=" N THR Q 517 " --> pdb=" O THR Q 513 " (cutoff:3.500A) Processing helix chain 'Y' and resid 36 through 48 Processing helix chain 'Y' and resid 49 through 67 removed outlier: 3.890A 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: 3.618A pdb=" N ALA Y 96 " --> pdb=" O GLU Y 92 " (cutoff:3.500A) Processing helix chain 'Y' and resid 134 through 149 removed outlier: 3.844A pdb=" N VAL Y 138 " --> pdb=" O SER Y 134 " (cutoff:3.500A) Processing helix chain 'Y' and resid 151 through 162 removed outlier: 3.817A 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: 3.809A 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: 3.502A pdb=" N VAL Y 219 " --> pdb=" O LYS Y 215 " (cutoff:3.500A) Processing helix chain 'Y' and resid 224 through 230 removed outlier: 3.843A 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 339 through 351 Processing helix chain 'Y' and resid 354 through 369 Processing helix chain 'Y' and resid 372 through 387 removed outlier: 3.735A pdb=" N ASN Y 385 " --> pdb=" O ALA Y 381 " (cutoff:3.500A) Processing helix chain 'Y' and resid 388 through 403 removed outlier: 3.524A pdb=" N ALA Y 392 " --> pdb=" O ARG Y 388 " (cutoff:3.500A) Processing helix chain 'Y' and resid 406 through 420 removed outlier: 3.990A pdb=" N TYR Y 410 " --> pdb=" O ARG Y 406 " (cutoff:3.500A) Processing helix chain 'Y' and resid 422 through 438 removed outlier: 3.833A pdb=" N ALA Y 426 " --> pdb=" O SER Y 422 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N MET Y 427 " --> pdb=" O ILE Y 423 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N VAL Y 428 " --> pdb=" O ARG Y 424 " (cutoff:3.500A) removed outlier: 3.816A 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: 3.688A pdb=" N LYS Y 462 " --> pdb=" O GLN Y 458 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N THR Y 463 " --> pdb=" O GLU Y 459 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LYS Y 467 " --> pdb=" O THR Y 463 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLN Y 471 " --> pdb=" O LYS Y 467 " (cutoff:3.500A) Processing helix chain 'Y' and resid 475 through 489 Processing helix chain 'Y' and resid 492 through 504 removed outlier: 3.647A pdb=" N ASN Y 501 " --> pdb=" O ALA Y 497 " (cutoff:3.500A) Processing helix chain 'Y' and resid 508 through 522 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 46 Processing helix chain 'U' and resid 48 through 61 removed outlier: 3.696A pdb=" N SER U 61 " --> pdb=" O GLU U 57 " (cutoff:3.500A) Processing helix chain 'U' and resid 66 through 70 Processing helix chain 'U' and resid 77 through 83 removed outlier: 3.678A 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 removed outlier: 3.631A pdb=" N LEU U 154 " --> pdb=" O ALA U 150 " (cutoff:3.500A) Processing helix chain 'U' and resid 168 through 182 Processing helix chain 'U' and resid 184 through 199 removed outlier: 3.796A pdb=" N ASP U 190 " --> pdb=" O LYS U 186 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL U 191 " --> pdb=" O GLU U 187 " (cutoff:3.500A) Processing helix chain 'U' and resid 202 through 211 removed outlier: 4.059A pdb=" N TRP U 206 " --> pdb=" O HIS U 202 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASN U 211 " --> pdb=" O LEU U 207 " (cutoff:3.500A) Processing helix chain 'U' and resid 215 through 221 removed outlier: 3.700A pdb=" N LEU U 219 " --> pdb=" O ASP U 215 " (cutoff:3.500A) Processing helix chain 'U' and resid 227 through 241 removed outlier: 4.149A pdb=" N GLU U 231 " --> pdb=" O THR U 227 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N PHE U 232 " --> pdb=" O TRP U 228 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 258 removed outlier: 3.541A 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 310 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: 4.452A pdb=" N TRP U 368 " --> pdb=" O TYR U 364 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N THR U 369 " --> pdb=" O LEU U 365 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU U 370 " --> pdb=" O GLY U 366 " (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 removed outlier: 3.832A pdb=" N LEU U 428 " --> pdb=" O ARG U 424 " (cutoff:3.500A) Processing helix chain 'U' and resid 432 through 445 removed outlier: 3.712A pdb=" N LEU U 436 " --> pdb=" O ASP U 432 " (cutoff:3.500A) Processing helix chain 'U' and resid 448 through 462 removed outlier: 3.599A pdb=" N ALA U 452 " --> pdb=" O GLN U 448 " (cutoff:3.500A) Processing helix chain 'U' and resid 470 through 475 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 559 Processing helix chain 'U' and resid 574 through 578 Processing helix chain 'V' and resid 28 through 47 removed outlier: 3.635A pdb=" N ILE V 32 " --> pdb=" O ASP V 28 " (cutoff:3.500A) Processing helix chain 'V' and resid 48 through 60 Processing helix chain 'V' and resid 77 through 82 Processing helix chain 'V' and resid 83 through 96 removed outlier: 3.607A pdb=" N VAL V 96 " --> pdb=" O ALA V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 98 through 106 removed outlier: 3.673A pdb=" N PHE V 105 " --> pdb=" O ARG V 101 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LEU V 106 " --> pdb=" O ALA V 102 " (cutoff:3.500A) Processing helix chain 'V' and resid 111 through 136 removed outlier: 3.734A pdb=" N VAL V 135 " --> pdb=" O ASP V 131 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASP V 136 " --> pdb=" O ASP V 132 " (cutoff:3.500A) Processing helix chain 'V' and resid 150 through 164 removed outlier: 3.603A pdb=" N LEU V 154 " --> pdb=" O ALA V 150 " (cutoff:3.500A) Processing helix chain 'V' and resid 168 through 182 Processing helix chain 'V' and resid 184 through 199 removed outlier: 3.703A pdb=" N ASP V 190 " --> pdb=" O LYS V 186 " (cutoff:3.500A) Processing helix chain 'V' and resid 202 through 213 removed outlier: 4.147A pdb=" N TRP V 206 " --> pdb=" O HIS V 202 " (cutoff:3.500A) Processing helix chain 'V' and resid 215 through 222 removed outlier: 3.718A pdb=" N LEU V 222 " --> pdb=" O MET V 218 " (cutoff:3.500A) Processing helix chain 'V' and resid 227 through 241 removed outlier: 4.363A pdb=" N GLU V 231 " --> pdb=" O THR V 227 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N PHE V 232 " --> pdb=" O TRP V 228 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N THR V 239 " --> pdb=" O ALA V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 243 through 258 removed outlier: 3.662A 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 removed outlier: 3.604A pdb=" N GLU V 288 " --> pdb=" O SER V 284 " (cutoff:3.500A) Processing helix chain 'V' and resid 299 through 310 removed outlier: 3.572A 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: 4.149A pdb=" N THR V 369 " --> pdb=" O LEU V 365 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU V 370 " --> pdb=" O GLY V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 380 through 393 Processing helix chain 'V' and resid 398 through 412 removed outlier: 3.792A pdb=" N TYR V 409 " --> pdb=" O LEU V 405 " (cutoff:3.500A) Processing helix chain 'V' and resid 417 through 429 removed outlier: 4.520A pdb=" N TYR V 421 " --> pdb=" O TYR V 417 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU V 428 " --> pdb=" O ARG V 424 " (cutoff:3.500A) Processing helix chain 'V' and resid 432 through 446 removed outlier: 3.704A pdb=" N LEU V 436 " --> pdb=" O ASP V 432 " (cutoff:3.500A) Processing helix chain 'V' and resid 448 through 462 removed outlier: 3.806A 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 removed outlier: 3.626A pdb=" N GLN V 495 " --> pdb=" O ILE V 491 " (cutoff:3.500A) Processing helix chain 'V' and resid 506 through 523 Processing helix chain 'V' and resid 525 through 537 removed outlier: 4.108A pdb=" N THR V 531 " --> pdb=" O ASP V 527 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS V 535 " --> pdb=" O THR V 531 " (cutoff:3.500A) Processing helix chain 'V' and resid 542 through 554 removed outlier: 3.714A pdb=" N ALA V 548 " --> pdb=" O GLU V 544 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU V 550 " --> pdb=" O GLY V 546 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N LEU V 554 " --> pdb=" O LEU V 550 " (cutoff:3.500A) Processing helix chain 'Z' and resid 36 through 46 Processing helix chain 'Z' and resid 51 through 66 Processing helix chain 'Z' and resid 72 through 90 Processing helix chain 'Z' and resid 94 through 111 removed outlier: 4.001A pdb=" N SER Z 111 " --> pdb=" O LYS Z 107 " (cutoff:3.500A) Processing helix chain 'Z' and resid 134 through 148 Processing helix chain 'Z' and resid 151 through 160 removed outlier: 3.931A 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: 3.781A pdb=" N VAL Z 219 " --> pdb=" O LYS Z 215 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ASN Z 225 " --> pdb=" O SER Z 221 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N VAL Z 226 " --> pdb=" O MET Z 222 " (cutoff:3.500A) Processing helix chain 'Z' and resid 234 through 249 removed outlier: 4.164A pdb=" N VAL Z 238 " --> pdb=" O ASP Z 234 " (cutoff:3.500A) Processing helix chain 'Z' and resid 250 through 263 removed outlier: 3.617A pdb=" N ALA Z 254 " --> pdb=" O ASP Z 250 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N THR Z 257 " --> pdb=" O ARG Z 253 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LEU Z 261 " --> pdb=" O THR Z 257 " (cutoff:3.500A) removed outlier: 4.274A 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 298 Processing helix chain 'Z' and resid 307 through 319 removed outlier: 3.938A pdb=" N TYR Z 313 " --> pdb=" O ASP Z 309 " (cutoff:3.500A) Processing helix chain 'Z' and resid 320 through 335 removed outlier: 4.342A pdb=" N VAL Z 324 " --> pdb=" O ARG Z 320 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER Z 335 " --> pdb=" O LEU Z 331 " (cutoff:3.500A) Processing helix chain 'Z' and resid 338 through 352 removed outlier: 4.380A 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 386 removed outlier: 3.694A pdb=" N LEU Z 376 " --> pdb=" O SER Z 372 " (cutoff:3.500A) Processing helix chain 'Z' and resid 388 through 403 removed outlier: 3.756A pdb=" N ALA Z 392 " --> pdb=" O ARG Z 388 " (cutoff:3.500A) removed outlier: 4.014A 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: 4.049A 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 454 through 456 No H-bonds generated for 'chain 'Z' and resid 454 through 456' Processing helix chain 'Z' and resid 457 through 472 removed outlier: 4.430A pdb=" N ASP Z 466 " --> pdb=" O LYS Z 462 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N LYS Z 467 " --> pdb=" O THR Z 463 " (cutoff:3.500A) Processing helix chain 'Z' and resid 475 through 489 Processing helix chain 'Z' and resid 492 through 504 Processing helix chain 'Z' and resid 513 through 519 removed outlier: 3.636A pdb=" N ASP Z 517 " --> pdb=" O ARG Z 513 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU Z 519 " --> pdb=" O LEU Z 515 " (cutoff:3.500A) Processing helix chain 'Z' and resid 525 through 539 Processing helix chain 'R' and resid 2 through 17 removed outlier: 3.574A pdb=" N ASN R 17 " --> pdb=" O ILE R 13 " (cutoff:3.500A) Processing helix chain 'R' and resid 56 through 63 Processing helix chain 'R' and resid 88 through 100 removed outlier: 4.272A pdb=" N SER R 92 " --> pdb=" O GLY R 88 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LYS R 96 " --> pdb=" O SER R 92 " (cutoff:3.500A) Processing helix chain 'R' and resid 113 through 118 Processing helix chain 'R' and resid 154 through 162 removed outlier: 3.606A pdb=" N LEU R 160 " --> pdb=" O LYS R 156 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU R 161 " --> pdb=" O SER R 157 " (cutoff:3.500A) Processing helix chain 'R' and resid 226 through 229 removed outlier: 3.614A pdb=" N GLY R 229 " --> pdb=" O SER R 226 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 226 through 229' Processing helix chain 'C' and resid 57 through 64 Processing helix chain 'C' and resid 65 through 67 No H-bonds generated for 'chain 'C' and resid 65 through 67' Processing sheet with id=AA1, first strand: chain 'L' and resid 22 through 24 removed outlier: 4.267A pdb=" N GLN L 155 " --> pdb=" O TYR L 80 " (cutoff:3.500A) removed outlier: 3.682A 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: 5.459A pdb=" N GLU L 107 " --> pdb=" O VAL L 98 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N VAL L 98 " --> pdb=" O GLU L 107 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASN L 144 " --> pdb=" O PRO L 91 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N LYS L 93 " --> pdb=" O LEU L 142 " (cutoff:3.500A) removed outlier: 9.449A pdb=" N ARG L 133 " --> pdb=" O ARG L 70 " (cutoff:3.500A) removed outlier: 10.628A pdb=" N ARG L 70 " --> pdb=" O ARG L 133 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N PHE L 135 " --> pdb=" O PHE L 68 " (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 'A' and resid 11 through 13 removed outlier: 6.200A pdb=" N ILE A 12 " --> pdb=" O PHE A 510 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ARG A 505 " --> pdb=" O THR A 501 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N THR A 501 " --> pdb=" O ARG A 505 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLY A 507 " --> pdb=" O LEU A 499 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N LEU A 497 " --> pdb=" O VAL A 509 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 18 through 19 removed outlier: 6.583A pdb=" N ARG A 594 " --> pdb=" O PRO A 590 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 72 through 78 removed outlier: 6.740A pdb=" N VAL A 100 " --> pdb=" O ALA A 116 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N ALA A 116 " --> pdb=" O VAL A 100 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N TRP A 102 " --> pdb=" O TYR A 114 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 125 through 132 Processing sheet with id=AA8, first strand: chain 'A' and resid 177 through 183 removed outlier: 6.655A pdb=" N GLU A 190 " --> pdb=" O ALA A 178 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N VAL A 180 " --> pdb=" O LEU A 188 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N LEU A 188 " --> pdb=" O VAL A 180 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N GLY A 186 " --> pdb=" O PRO A 182 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N MET A 210 " --> pdb=" O LEU A 223 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 177 through 183 removed outlier: 6.655A pdb=" N GLU A 190 " --> pdb=" O ALA A 178 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N VAL A 180 " --> pdb=" O LEU A 188 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N LEU A 188 " --> pdb=" O VAL A 180 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N GLY A 186 " --> pdb=" O PRO A 182 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N MET A 210 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 8.568A pdb=" N ILE A 409 " --> pdb=" O PRO A 222 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N VAL A 224 " --> pdb=" O ILE A 409 " (cutoff:3.500A) removed outlier: 8.092A pdb=" N HIS A 411 " --> pdb=" O VAL A 224 " (cutoff:3.500A) removed outlier: 7.682A pdb=" N LYS A 226 " --> pdb=" O HIS A 411 " (cutoff:3.500A) removed outlier: 8.831A pdb=" N TRP A 413 " --> pdb=" O LYS A 226 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL A 268 " --> pdb=" O LEU A 412 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N THR A 414 " --> pdb=" O HIS A 266 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N HIS A 266 " --> pdb=" O THR A 414 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N ILE A 255 " --> pdb=" O LEU A 249 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LEU A 249 " --> pdb=" O ILE A 255 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N MET A 257 " --> pdb=" O VAL A 247 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 431 through 434 removed outlier: 4.132A pdb=" N LYS A 440 " --> pdb=" O PHE A 457 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LYS A 456 " --> pdb=" O SER A 470 " (cutoff:3.500A) removed outlier: 5.268A pdb=" N SER A 470 " --> pdb=" O LYS A 456 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N GLN A 458 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N PHE A 468 " --> pdb=" O GLN A 458 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 860 through 862 Processing sheet with id=AB3, first strand: chain 'A' and resid 1047 through 1048 removed outlier: 6.448A pdb=" N VAL A1047 " --> pdb=" O ARG A1110 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 1572 through 1574 Processing sheet with id=AB5, first strand: chain 'A' and resid 1655 through 1656 removed outlier: 3.868A pdb=" N THR A1655 " --> pdb=" O LEU A1619 " (cutoff:3.500A) removed outlier: 7.415A pdb=" N LEU A1697 " --> pdb=" O LEU A1618 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL A1620 " --> pdb=" O LEU A1697 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N VAL A1699 " --> pdb=" O VAL A1620 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N VAL A1622 " --> pdb=" O VAL A1699 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 1647 through 1652 removed outlier: 3.669A pdb=" N THR A1647 " --> pdb=" O TYR A1638 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LEU A1633 " --> pdb=" O LYS A1669 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLN A1665 " --> pdb=" O THR A1637 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'N' and resid 590 through 597 removed outlier: 3.988A pdb=" N GLY N 590 " --> pdb=" O LYS C 6 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N VAL C 11 " --> pdb=" O LYS N 638 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'N' and resid 590 through 597 removed outlier: 3.988A pdb=" N GLY N 590 " --> pdb=" O LYS C 6 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N VAL C 3 " --> pdb=" O GLU N 649 " (cutoff:3.500A) removed outlier: 7.714A pdb=" N GLU N 649 " --> pdb=" O VAL C 3 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ILE C 5 " --> pdb=" O ASP N 647 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N ASP N 647 " --> pdb=" O ILE C 5 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'N' and resid 675 through 677 Processing sheet with id=AC1, first strand: chain 'I' and resid 12 through 18 removed outlier: 5.575A pdb=" N VAL I 13 " --> pdb=" O GLU I 745 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLU I 745 " --> pdb=" O VAL I 13 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY I 15 " --> pdb=" O VAL I 743 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N HIS I 740 " --> pdb=" O SER I 735 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 23 through 28 removed outlier: 6.540A pdb=" N ALA I 38 " --> pdb=" O ILE I 24 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N LEU I 26 " --> pdb=" O ALA I 36 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N ALA I 36 " --> pdb=" O LEU I 26 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N TRP I 28 " --> pdb=" O LEU I 34 " (cutoff:3.500A) removed outlier: 7.460A pdb=" N LEU I 34 " --> pdb=" O TRP I 28 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ARG I 48 " --> pdb=" O ARG I 54 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N ARG I 54 " --> pdb=" O ARG I 48 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'I' and resid 71 through 73 removed outlier: 6.856A pdb=" N ASP I 94 " --> pdb=" O SER I 100 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N SER I 100 " --> pdb=" O ASP I 94 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'I' and resid 112 through 117 removed outlier: 6.189A pdb=" N ILE I 185 " --> pdb=" O ARG I 197 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ARG I 197 " --> pdb=" O ILE I 185 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N LEU I 187 " --> pdb=" O ILE I 195 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 204 through 210 removed outlier: 5.525A pdb=" N CYS I 205 " --> pdb=" O GLU I 222 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N GLU I 222 " --> pdb=" O CYS I 205 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALA I 207 " --> pdb=" O VAL I 220 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR I 225 " --> pdb=" O ALA I 228 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N SER I 229 " --> pdb=" O ARG I 558 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ARG I 558 " --> pdb=" O SER I 229 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N VAL I 231 " --> pdb=" O LEU I 556 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE I 552 " --> pdb=" O GLN I 235 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N GLU I 237 " --> pdb=" O GLN I 550 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N GLN I 550 " --> pdb=" O GLU I 237 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 574 through 578 removed outlier: 11.643A pdb=" N TYR I 596 " --> pdb=" O PHE I 620 " (cutoff:3.500A) removed outlier: 8.794A pdb=" N PHE I 620 " --> pdb=" O TYR I 596 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N MET I 598 " --> pdb=" O ILE I 618 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N PHE I 707 " --> pdb=" O GLY I 621 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N PHE I 623 " --> pdb=" O PHE I 707 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 636 through 642 removed outlier: 6.693A pdb=" N VAL I 652 " --> pdb=" O LEU I 639 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ALA I 641 " --> pdb=" O THR I 650 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N THR I 650 " --> pdb=" O ALA I 641 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 662 through 665 removed outlier: 4.547A pdb=" N ARG I 664 " --> pdb=" O LEU I 714 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'S' and resid 326 through 327 Processing sheet with id=AD1, first strand: chain 'S' and resid 374 through 377 Processing sheet with id=AD2, first strand: chain 'R' and resid 193 through 195 removed outlier: 6.796A pdb=" N VAL R 209 " --> pdb=" O LEU R 222 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'R' and resid 232 through 237 removed outlier: 5.013A pdb=" N PHE R 252 " --> pdb=" O THR R 248 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N ASP R 257 " --> pdb=" O LYS R 263 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N LYS R 263 " --> pdb=" O ASP R 257 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'R' and resid 274 through 279 removed outlier: 3.991A pdb=" N MET R 292 " --> pdb=" O SER R 288 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'R' and resid 328 through 330 Processing sheet with id=AD6, first strand: chain 'R' and resid 358 through 363 removed outlier: 4.413A pdb=" N GLY R 375 " --> pdb=" O CYS R 381 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N CYS R 381 " --> pdb=" O GLY R 375 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N ASN R 386 " --> pdb=" O PRO R 392 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'R' and resid 402 through 407 removed outlier: 3.816A pdb=" N ASN R 404 " --> pdb=" O THR R 417 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLN R 424 " --> pdb=" O HIS R 418 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N ILE R 425 " --> pdb=" O LYS R 438 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N LYS R 438 " --> pdb=" O ILE R 425 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N VAL R 427 " --> pdb=" O VAL R 436 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N THR R 434 " --> pdb=" O LYS R 429 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 46 through 48 4210 hydrogen bonds defined for protein. 12427 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: 32.88 Time building geometry restraints manager: 24.67 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 23258 1.34 - 1.46: 16794 1.46 - 1.59: 32256 1.59 - 1.71: 0 1.71 - 1.84: 661 Bond restraints: 72969 Sorted by residual: bond pdb=" CA SER A 73 " pdb=" CB SER A 73 " ideal model delta sigma weight residual 1.534 1.457 0.078 1.77e-02 3.19e+03 1.93e+01 bond pdb=" N LEU A 93 " pdb=" CA LEU A 93 " ideal model delta sigma weight residual 1.460 1.496 -0.036 1.20e-02 6.94e+03 9.14e+00 bond pdb=" N CYS S 406 " pdb=" CA CYS S 406 " ideal model delta sigma weight residual 1.456 1.493 -0.036 1.28e-02 6.10e+03 8.05e+00 bond pdb=" N TYR S 405 " pdb=" CA TYR S 405 " ideal model delta sigma weight residual 1.456 1.491 -0.035 1.24e-02 6.50e+03 7.82e+00 bond pdb=" N CYS N 221 " pdb=" CA CYS N 221 " ideal model delta sigma weight residual 1.455 1.491 -0.036 1.30e-02 5.92e+03 7.60e+00 ... (remaining 72964 not shown) Histogram of bond angle deviations from ideal: 98.32 - 105.51: 1322 105.51 - 112.70: 38885 112.70 - 119.89: 25337 119.89 - 127.08: 32342 127.08 - 134.27: 876 Bond angle restraints: 98762 Sorted by residual: angle pdb=" C ARG V 46 " pdb=" CA ARG V 46 " pdb=" CB ARG V 46 " ideal model delta sigma weight residual 109.72 118.26 -8.54 1.92e+00 2.71e-01 1.98e+01 angle pdb=" C ARG V 44 " pdb=" CA AARG V 44 " pdb=" CB AARG V 44 " ideal model delta sigma weight residual 110.85 104.07 6.78 1.70e+00 3.46e-01 1.59e+01 angle pdb=" N VAL V 96 " pdb=" CA VAL V 96 " pdb=" C VAL V 96 " ideal model delta sigma weight residual 112.29 108.76 3.53 9.40e-01 1.13e+00 1.41e+01 angle pdb=" CA ASP N 227 " pdb=" C ASP N 227 " pdb=" O ASP N 227 " ideal model delta sigma weight residual 121.87 117.57 4.30 1.16e+00 7.43e-01 1.38e+01 angle pdb=" CA GLU S 399 " pdb=" C GLU S 399 " pdb=" O GLU S 399 " ideal model delta sigma weight residual 120.96 116.96 4.00 1.09e+00 8.42e-01 1.35e+01 ... (remaining 98757 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.86: 40084 17.86 - 35.72: 3374 35.72 - 53.58: 542 53.58 - 71.43: 115 71.43 - 89.29: 49 Dihedral angle restraints: 44164 sinusoidal: 17829 harmonic: 26335 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 -151.34 65.34 1 1.00e+01 1.00e-02 5.59e+01 dihedral pdb=" CA VAL A 591 " pdb=" C VAL A 591 " pdb=" N HIS A 592 " pdb=" CA HIS A 592 " ideal model delta harmonic sigma weight residual 180.00 -153.28 -26.72 0 5.00e+00 4.00e-02 2.86e+01 dihedral pdb=" CA GLU N 717 " pdb=" C GLU N 717 " pdb=" N GLU N 718 " pdb=" CA GLU N 718 " ideal model delta harmonic sigma weight residual 180.00 153.99 26.01 0 5.00e+00 4.00e-02 2.71e+01 ... (remaining 44161 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.062: 9484 0.062 - 0.125: 1422 0.125 - 0.187: 80 0.187 - 0.250: 4 0.250 - 0.312: 2 Chirality restraints: 10992 Sorted by residual: chirality pdb=" CA ARG V 46 " pdb=" N ARG V 46 " pdb=" C ARG V 46 " pdb=" CB ARG V 46 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.43e+00 chirality pdb=" CA GLN N 229 " pdb=" N GLN N 229 " pdb=" C GLN N 229 " pdb=" CB GLN N 229 " both_signs ideal model delta sigma weight residual False 2.51 2.77 -0.26 2.00e-01 2.50e+01 1.70e+00 chirality pdb=" CB ILE R 171 " pdb=" CA ILE R 171 " pdb=" CG1 ILE R 171 " pdb=" CG2 ILE R 171 " both_signs ideal model delta sigma weight residual False 2.64 2.42 0.23 2.00e-01 2.50e+01 1.29e+00 ... (remaining 10989 not shown) Planarity restraints: 12596 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG V 44 " -0.058 2.00e-02 2.50e+03 3.33e-02 1.11e+01 pdb=" O ARG V 44 " 0.022 2.00e-02 2.50e+03 pdb=" CA AARG V 44 " 0.017 2.00e-02 2.50e+03 pdb=" N GLU V 45 " 0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ARG V 44 " -0.056 2.00e-02 2.50e+03 3.23e-02 1.05e+01 pdb=" O ARG V 44 " 0.021 2.00e-02 2.50e+03 pdb=" CA BARG V 44 " 0.016 2.00e-02 2.50e+03 pdb=" N GLU V 45 " 0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A1386 " -0.027 2.00e-02 2.50e+03 1.85e-02 8.58e+00 pdb=" CG TRP A1386 " 0.050 2.00e-02 2.50e+03 pdb=" CD1 TRP A1386 " -0.014 2.00e-02 2.50e+03 pdb=" CD2 TRP A1386 " 0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP A1386 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP A1386 " -0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A1386 " 0.000 2.00e-02 2.50e+03 pdb=" CZ2 TRP A1386 " -0.006 2.00e-02 2.50e+03 pdb=" CZ3 TRP A1386 " -0.000 2.00e-02 2.50e+03 pdb=" CH2 TRP A1386 " -0.002 2.00e-02 2.50e+03 ... (remaining 12593 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 7433 2.74 - 3.28: 74274 3.28 - 3.82: 121960 3.82 - 4.36: 149673 4.36 - 4.90: 250940 Nonbonded interactions: 604280 Sorted by model distance: nonbonded pdb=" O ILE D 54 " pdb=" OH TYR U 409 " model vdw 2.201 2.440 nonbonded pdb=" O PRO A1096 " pdb=" NE2 GLN O 332 " model vdw 2.207 2.520 nonbonded pdb=" O ILE A 220 " pdb=" OH TYR R 5 " model vdw 2.209 2.440 nonbonded pdb=" OD1 ASP Y 517 " pdb=" OH TYR Y 532 " model vdw 2.214 2.440 nonbonded pdb=" OE2 GLU Z 398 " pdb=" NH2 ARG Z 401 " model vdw 2.216 2.520 ... (remaining 604275 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=0.25 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: 2.840 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 11.790 Check model and map are aligned: 0.780 Set scattering table: 0.490 Process input model: 168.700 Find NCS groups from input model: 3.510 Set up NCS constraints: 0.380 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: 0.020 Load rotamer database and sin/cos tables:13.100 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 201.680 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7700 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 : 0.005 0.078 72969 Z= 0.319 Angle : 0.643 10.340 98762 Z= 0.364 Chirality : 0.043 0.312 10992 Planarity : 0.004 0.071 12596 Dihedral : 13.720 89.293 27103 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 10.02 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.13 % Favored : 95.85 % Rotamer: Outliers : 0.12 % Allowed : 3.24 % Favored : 96.65 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 1.46 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.47 (0.08), residues: 8827 helix: -1.21 (0.06), residues: 5476 sheet: -1.19 (0.20), residues: 580 loop : -2.34 (0.10), residues: 2771 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP A1386 HIS 0.014 0.001 HIS U 321 PHE 0.023 0.002 PHE O 665 TYR 0.025 0.002 TYR A 94 ARG 0.012 0.000 ARG N 693 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2145 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 2136 time to evaluate : 5.878 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: L 32 SER cc_start: 0.8211 (m) cc_final: 0.7995 (p) REVERT: L 114 VAL cc_start: 0.8058 (t) cc_final: 0.7799 (m) REVERT: L 136 MET cc_start: 0.8633 (ttm) cc_final: 0.8414 (ttm) REVERT: D 52 VAL cc_start: 0.8790 (p) cc_final: 0.8519 (m) REVERT: A 99 MET cc_start: 0.8324 (mtm) cc_final: 0.8071 (mtp) REVERT: A 107 LYS cc_start: 0.8396 (tttt) cc_final: 0.8162 (ttmm) REVERT: A 149 LYS cc_start: 0.8439 (mtpt) cc_final: 0.8185 (mtpp) REVERT: A 406 GLU cc_start: 0.8003 (mm-30) cc_final: 0.7723 (mm-30) REVERT: A 446 VAL cc_start: 0.8336 (t) cc_final: 0.8038 (m) REVERT: A 447 GLU cc_start: 0.7576 (tt0) cc_final: 0.7356 (tt0) REVERT: A 459 GLU cc_start: 0.7534 (pp20) cc_final: 0.7160 (pp20) REVERT: A 508 LYS cc_start: 0.8136 (tttt) cc_final: 0.7847 (tttt) REVERT: A 671 ASN cc_start: 0.8115 (t0) cc_final: 0.7795 (t0) REVERT: A 704 ASP cc_start: 0.6661 (m-30) cc_final: 0.6101 (t0) REVERT: A 708 GLU cc_start: 0.7368 (mp0) cc_final: 0.5505 (mp0) REVERT: A 756 PHE cc_start: 0.8356 (t80) cc_final: 0.7919 (t80) REVERT: A 757 THR cc_start: 0.8257 (p) cc_final: 0.7973 (m) REVERT: A 939 PHE cc_start: 0.8358 (t80) cc_final: 0.7962 (t80) REVERT: A 976 LEU cc_start: 0.8706 (tp) cc_final: 0.8475 (tp) REVERT: A 1030 GLU cc_start: 0.7824 (mt-10) cc_final: 0.7584 (mt-10) REVERT: A 1048 ARG cc_start: 0.7626 (ptm-80) cc_final: 0.7395 (ptm-80) REVERT: A 1061 GLU cc_start: 0.7115 (pm20) cc_final: 0.6597 (pp20) REVERT: A 1199 LYS cc_start: 0.8145 (ptmt) cc_final: 0.7832 (ptmt) REVERT: A 1223 SER cc_start: 0.7954 (t) cc_final: 0.7668 (m) REVERT: A 1311 SER cc_start: 0.8486 (m) cc_final: 0.8214 (p) REVERT: A 1393 MET cc_start: 0.8648 (tpt) cc_final: 0.8294 (tpt) REVERT: A 1432 GLN cc_start: 0.7795 (tp40) cc_final: 0.7112 (tp-100) REVERT: A 1436 GLU cc_start: 0.6954 (mt-10) cc_final: 0.6438 (mt-10) REVERT: A 1635 GLU cc_start: 0.7556 (tm-30) cc_final: 0.7250 (tm-30) REVERT: A 1693 LYS cc_start: 0.8274 (mtmm) cc_final: 0.7993 (mtpp) REVERT: A 1713 MET cc_start: 0.7698 (ptp) cc_final: 0.7402 (ptp) REVERT: A 1766 GLU cc_start: 0.7561 (tt0) cc_final: 0.7191 (tt0) REVERT: A 1777 GLU cc_start: 0.7867 (tm-30) cc_final: 0.7493 (tm-30) REVERT: A 1798 ARG cc_start: 0.7830 (mtp85) cc_final: 0.7551 (mtt90) REVERT: A 1822 SER cc_start: 0.7777 (m) cc_final: 0.7541 (t) REVERT: A 1839 PHE cc_start: 0.7768 (t80) cc_final: 0.7561 (t80) REVERT: A 1840 MET cc_start: 0.8022 (mtt) cc_final: 0.7783 (mtt) REVERT: A 1843 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7409 (mt-10) REVERT: A 1853 ASP cc_start: 0.7622 (m-30) cc_final: 0.7170 (m-30) REVERT: A 1868 VAL cc_start: 0.8457 (t) cc_final: 0.8244 (p) REVERT: A 1881 GLN cc_start: 0.8298 (mm-40) cc_final: 0.7968 (mp10) REVERT: N 107 CYS cc_start: 0.8211 (t) cc_final: 0.7999 (t) REVERT: N 109 LEU cc_start: 0.8576 (tt) cc_final: 0.7999 (OUTLIER) REVERT: N 110 LEU cc_start: 0.8467 (mt) cc_final: 0.8266 (mp) REVERT: N 113 ASP cc_start: 0.7397 (m-30) cc_final: 0.7037 (m-30) REVERT: N 126 LEU cc_start: 0.7489 (mp) cc_final: 0.6123 (mp) REVERT: N 130 GLU cc_start: 0.7220 (mp0) cc_final: 0.7003 (mp0) REVERT: N 134 LYS cc_start: 0.8205 (ttpt) cc_final: 0.7920 (ttpt) REVERT: N 142 MET cc_start: 0.6895 (mmm) cc_final: 0.6354 (mmm) REVERT: N 179 CYS cc_start: 0.8330 (p) cc_final: 0.7987 (t) REVERT: N 212 TYR cc_start: 0.7928 (t80) cc_final: 0.7589 (t80) REVERT: N 215 LEU cc_start: 0.9186 (tt) cc_final: 0.8970 (tm) REVERT: N 230 GLN cc_start: 0.7966 (OUTLIER) cc_final: 0.7754 (mm110) REVERT: N 232 TRP cc_start: 0.7836 (p-90) cc_final: 0.6946 (p-90) REVERT: N 242 GLN cc_start: 0.8438 (mm-40) cc_final: 0.8138 (mm-40) REVERT: N 273 MET cc_start: 0.7608 (ttp) cc_final: 0.7225 (ttp) REVERT: N 326 CYS cc_start: 0.8061 (t) cc_final: 0.7737 (t) REVERT: N 342 GLU cc_start: 0.7927 (tp30) cc_final: 0.7607 (tp30) REVERT: N 369 ASP cc_start: 0.7358 (p0) cc_final: 0.7021 (p0) REVERT: N 411 ASP cc_start: 0.7547 (p0) cc_final: 0.7221 (p0) REVERT: N 415 VAL cc_start: 0.8280 (p) cc_final: 0.7792 (t) REVERT: N 417 LEU cc_start: 0.8672 (tp) cc_final: 0.8449 (tp) REVERT: N 418 GLU cc_start: 0.7682 (tm-30) cc_final: 0.7305 (tm-30) REVERT: N 419 VAL cc_start: 0.8352 (t) cc_final: 0.7636 (t) REVERT: N 433 ASP cc_start: 0.7897 (p0) cc_final: 0.7536 (p0) REVERT: N 479 ASP cc_start: 0.7950 (m-30) cc_final: 0.7747 (m-30) REVERT: N 502 ILE cc_start: 0.8649 (mt) cc_final: 0.8281 (mm) REVERT: N 512 LYS cc_start: 0.8163 (tttt) cc_final: 0.7813 (tmtp) REVERT: N 518 GLU cc_start: 0.7856 (mp0) cc_final: 0.7632 (mm-30) REVERT: N 548 ARG cc_start: 0.8058 (tpt170) cc_final: 0.7589 (tpt170) REVERT: N 562 LYS cc_start: 0.7977 (mtmt) cc_final: 0.7309 (mtmt) REVERT: N 563 ASP cc_start: 0.8011 (t70) cc_final: 0.7638 (t0) REVERT: N 620 GLU cc_start: 0.8697 (mm-30) cc_final: 0.8476 (mt-10) REVERT: N 696 MET cc_start: 0.8297 (tpp) cc_final: 0.8050 (tpp) REVERT: I 16 GLU cc_start: 0.7313 (tt0) cc_final: 0.6997 (tt0) REVERT: I 31 LYS cc_start: 0.8058 (mttt) cc_final: 0.7834 (ttmm) REVERT: I 97 LYS cc_start: 0.8082 (mtpt) cc_final: 0.7858 (mtpt) REVERT: I 111 SER cc_start: 0.8085 (m) cc_final: 0.7762 (p) REVERT: I 158 GLU cc_start: 0.6881 (pp20) cc_final: 0.6494 (pp20) REVERT: I 166 LYS cc_start: 0.7916 (mmpt) cc_final: 0.7688 (mmpt) REVERT: I 167 LEU cc_start: 0.8332 (tp) cc_final: 0.8082 (tp) REVERT: I 170 ASP cc_start: 0.7608 (t0) cc_final: 0.6590 (t0) REVERT: I 212 SER cc_start: 0.8303 (p) cc_final: 0.7909 (t) REVERT: I 213 ASP cc_start: 0.7400 (t70) cc_final: 0.7014 (t0) REVERT: I 220 VAL cc_start: 0.8601 (p) cc_final: 0.8251 (m) REVERT: I 298 THR cc_start: 0.8338 (t) cc_final: 0.8013 (p) REVERT: I 305 MET cc_start: 0.8359 (mmm) cc_final: 0.8077 (mmp) REVERT: I 324 GLN cc_start: 0.7324 (tm-30) cc_final: 0.7077 (tm-30) REVERT: I 365 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7689 (mt-10) REVERT: I 419 ARG cc_start: 0.8039 (mtp-110) cc_final: 0.7798 (ttp-110) REVERT: I 425 MET cc_start: 0.7735 (mtm) cc_final: 0.7408 (mtm) REVERT: I 440 MET cc_start: 0.7666 (mmm) cc_final: 0.7299 (mmp) REVERT: I 444 ASP cc_start: 0.7577 (p0) cc_final: 0.7351 (p0) REVERT: I 480 LYS cc_start: 0.8073 (mtmm) cc_final: 0.7737 (mttm) REVERT: I 538 GLN cc_start: 0.8172 (pp30) cc_final: 0.7877 (pp30) REVERT: I 556 LEU cc_start: 0.8516 (mt) cc_final: 0.8214 (mt) REVERT: I 666 LEU cc_start: 0.8343 (tp) cc_final: 0.7941 (tt) REVERT: I 685 PHE cc_start: 0.6994 (t80) cc_final: 0.6679 (t80) REVERT: I 690 SER cc_start: 0.8335 (m) cc_final: 0.7979 (p) REVERT: I 729 LYS cc_start: 0.8430 (mptt) cc_final: 0.8120 (mmtp) REVERT: I 742 ARG cc_start: 0.7977 (ttm170) cc_final: 0.7228 (ttm170) REVERT: I 743 VAL cc_start: 0.8743 (t) cc_final: 0.8430 (p) REVERT: O 110 GLN cc_start: 0.8019 (tp40) cc_final: 0.7760 (tp40) REVERT: O 144 SER cc_start: 0.8709 (m) cc_final: 0.8482 (p) REVERT: O 249 ASP cc_start: 0.7747 (t0) cc_final: 0.7477 (t0) REVERT: O 252 GLU cc_start: 0.8239 (mp0) cc_final: 0.7917 (mp0) REVERT: O 326 GLU cc_start: 0.8028 (pt0) cc_final: 0.7652 (pt0) REVERT: O 334 SER cc_start: 0.8291 (m) cc_final: 0.7864 (t) REVERT: O 360 LEU cc_start: 0.7625 (mp) cc_final: 0.7401 (mt) REVERT: O 387 GLN cc_start: 0.8598 (tt0) cc_final: 0.8354 (tt0) REVERT: O 396 ASN cc_start: 0.7723 (m-40) cc_final: 0.7336 (m-40) REVERT: O 400 ASP cc_start: 0.7286 (m-30) cc_final: 0.7066 (m-30) REVERT: O 508 MET cc_start: 0.8936 (mtt) cc_final: 0.8599 (mtp) REVERT: K 8 LYS cc_start: 0.8266 (ttmt) cc_final: 0.8027 (ttmt) REVERT: K 94 ASP cc_start: 0.6943 (p0) cc_final: 0.6725 (p0) REVERT: K 161 VAL cc_start: 0.8563 (m) cc_final: 0.8318 (p) REVERT: K 179 GLN cc_start: 0.8174 (tp40) cc_final: 0.7862 (tp40) REVERT: K 193 LEU cc_start: 0.8198 (mp) cc_final: 0.7934 (mp) REVERT: K 199 GLU cc_start: 0.7791 (pp20) cc_final: 0.7556 (pp20) REVERT: K 200 LEU cc_start: 0.8563 (tt) cc_final: 0.8192 (tt) REVERT: K 210 LYS cc_start: 0.8468 (mtmt) cc_final: 0.8261 (mtmm) REVERT: K 384 SER cc_start: 0.8215 (p) cc_final: 0.7918 (t) REVERT: K 400 GLU cc_start: 0.7880 (pm20) cc_final: 0.7673 (pm20) REVERT: K 420 THR cc_start: 0.8611 (m) cc_final: 0.8330 (p) REVERT: K 427 ASP cc_start: 0.7826 (m-30) cc_final: 0.7573 (m-30) REVERT: M 54 GLU cc_start: 0.7846 (pt0) cc_final: 0.7491 (pt0) REVERT: M 64 TYR cc_start: 0.7848 (m-10) cc_final: 0.7632 (m-80) REVERT: J 67 THR cc_start: 0.8201 (p) cc_final: 0.7894 (t) REVERT: J 136 GLU cc_start: 0.6696 (mp0) cc_final: 0.6463 (mp0) REVERT: J 169 LYS cc_start: 0.8252 (pttm) cc_final: 0.7986 (ptpp) REVERT: J 474 LEU cc_start: 0.8671 (tp) cc_final: 0.8436 (tt) REVERT: J 516 MET cc_start: 0.8312 (mmm) cc_final: 0.8088 (mmm) REVERT: J 530 ASN cc_start: 0.7908 (p0) cc_final: 0.7674 (p0) REVERT: J 568 GLU cc_start: 0.7627 (mp0) cc_final: 0.7374 (mp0) REVERT: J 655 GLU cc_start: 0.7463 (tm-30) cc_final: 0.7015 (tm-30) REVERT: J 656 MET cc_start: 0.7775 (ptp) cc_final: 0.7556 (ptm) REVERT: J 701 LYS cc_start: 0.8048 (mmpt) cc_final: 0.7826 (mmpt) REVERT: P 39 GLU cc_start: 0.7433 (mp0) cc_final: 0.7094 (mp0) REVERT: P 123 HIS cc_start: 0.8443 (t-90) cc_final: 0.8142 (t70) REVERT: P 127 LYS cc_start: 0.8506 (mtpp) cc_final: 0.8235 (mtpp) REVERT: P 129 ASP cc_start: 0.7246 (t0) cc_final: 0.7028 (t0) REVERT: P 153 GLU cc_start: 0.8109 (tt0) cc_final: 0.7908 (tt0) REVERT: P 160 GLU cc_start: 0.7304 (mp0) cc_final: 0.7052 (mp0) REVERT: P 452 PHE cc_start: 0.7827 (t80) cc_final: 0.7593 (t80) REVERT: P 464 SER cc_start: 0.8474 (t) cc_final: 0.7642 (p) REVERT: P 468 GLU cc_start: 0.7722 (mp0) cc_final: 0.7344 (mp0) REVERT: P 529 GLU cc_start: 0.7397 (mt-10) cc_final: 0.7184 (mt-10) REVERT: P 597 ASP cc_start: 0.7564 (t0) cc_final: 0.7317 (t0) REVERT: P 610 GLU cc_start: 0.8250 (mm-30) cc_final: 0.7879 (mm-30) REVERT: P 730 LYS cc_start: 0.8371 (tttt) cc_final: 0.8106 (tttp) REVERT: P 735 LYS cc_start: 0.8549 (mttt) cc_final: 0.8252 (mttt) REVERT: P 748 LYS cc_start: 0.8330 (tmtt) cc_final: 0.7939 (ttpp) REVERT: Q 4 GLU cc_start: 0.7424 (mp0) cc_final: 0.7084 (mp0) REVERT: Q 7 ARG cc_start: 0.7902 (mtt90) cc_final: 0.7565 (mtt90) REVERT: Q 66 ASP cc_start: 0.8159 (p0) cc_final: 0.7924 (p0) REVERT: Q 128 ILE cc_start: 0.8298 (tp) cc_final: 0.7772 (tp) REVERT: Q 162 TYR cc_start: 0.8712 (m-80) cc_final: 0.8482 (m-80) REVERT: Q 179 GLN cc_start: 0.8295 (tp-100) cc_final: 0.7891 (tp40) REVERT: Q 195 ASN cc_start: 0.8107 (t0) cc_final: 0.7788 (t0) REVERT: Q 196 GLU cc_start: 0.8089 (mm-30) cc_final: 0.7779 (mm-30) REVERT: Q 207 ASN cc_start: 0.8400 (m-40) cc_final: 0.8193 (m-40) REVERT: Q 283 GLU cc_start: 0.7985 (tt0) cc_final: 0.7694 (tt0) REVERT: Q 317 GLU cc_start: 0.7917 (mm-30) cc_final: 0.7708 (mm-30) REVERT: Q 318 HIS cc_start: 0.8456 (m170) cc_final: 0.8153 (m-70) REVERT: Q 329 LEU cc_start: 0.8567 (mp) cc_final: 0.8271 (mm) REVERT: Q 349 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7545 (mt-10) REVERT: Q 352 GLN cc_start: 0.7607 (mt0) cc_final: 0.7309 (mt0) REVERT: Q 377 GLU cc_start: 0.8413 (mm-30) cc_final: 0.8136 (mm-30) REVERT: Q 393 GLN cc_start: 0.8400 (tp40) cc_final: 0.8176 (tp-100) REVERT: Q 423 LYS cc_start: 0.8380 (tptt) cc_final: 0.8122 (tptp) REVERT: Q 466 ASP cc_start: 0.8259 (t70) cc_final: 0.8018 (t0) REVERT: Y 102 MET cc_start: 0.8228 (mtp) cc_final: 0.7987 (mtp) REVERT: Y 135 GLU cc_start: 0.7805 (pp20) cc_final: 0.7479 (pp20) REVERT: Y 144 GLU cc_start: 0.7685 (tm-30) cc_final: 0.7422 (tm-30) REVERT: Y 165 ARG cc_start: 0.7445 (tpt90) cc_final: 0.7190 (tpm170) REVERT: Y 172 ASN cc_start: 0.8097 (m-40) cc_final: 0.7647 (m110) REVERT: Y 180 LYS cc_start: 0.8550 (tttt) cc_final: 0.8307 (tttt) REVERT: Y 194 GLU cc_start: 0.7228 (tp30) cc_final: 0.6961 (tp30) REVERT: Y 234 ASP cc_start: 0.7404 (t70) cc_final: 0.7167 (t70) REVERT: Y 283 ARG cc_start: 0.7867 (mtt180) cc_final: 0.7582 (mtt180) REVERT: Y 296 GLN cc_start: 0.8311 (tt0) cc_final: 0.7904 (tt0) REVERT: Y 336 ASP cc_start: 0.8325 (t70) cc_final: 0.8042 (OUTLIER) REVERT: Y 350 PHE cc_start: 0.8582 (t80) cc_final: 0.8199 (t80) REVERT: Y 353 LYS cc_start: 0.8050 (mmpt) cc_final: 0.7831 (mmpt) REVERT: Y 370 SER cc_start: 0.8185 (m) cc_final: 0.7982 (p) REVERT: Y 411 GLU cc_start: 0.7014 (mp0) cc_final: 0.6643 (mp0) REVERT: Y 418 LEU cc_start: 0.8104 (mm) cc_final: 0.7790 (mt) REVERT: Y 447 LEU cc_start: 0.8352 (tt) cc_final: 0.7816 (tt) REVERT: Y 451 CYS cc_start: 0.8140 (m) cc_final: 0.7874 (m) REVERT: Y 462 LYS cc_start: 0.8272 (tmmt) cc_final: 0.7742 (tmmt) REVERT: Y 463 THR cc_start: 0.8300 (t) cc_final: 0.7774 (p) REVERT: Y 484 GLU cc_start: 0.7886 (tp30) cc_final: 0.7454 (tp30) REVERT: Y 494 ASP cc_start: 0.7563 (p0) cc_final: 0.7322 (p0) REVERT: Y 517 ASP cc_start: 0.7427 (m-30) cc_final: 0.7051 (m-30) REVERT: Y 519 LEU cc_start: 0.8367 (mt) cc_final: 0.8136 (mm) REVERT: Y 531 GLN cc_start: 0.8120 (mm-40) cc_final: 0.7293 (mm110) REVERT: U 95 ASP cc_start: 0.8026 (m-30) cc_final: 0.7805 (m-30) REVERT: U 96 VAL cc_start: 0.8534 (t) cc_final: 0.8261 (p) REVERT: U 107 HIS cc_start: 0.8245 (t-90) cc_final: 0.7964 (t70) REVERT: U 153 GLU cc_start: 0.7715 (mt-10) cc_final: 0.7002 (mt-10) REVERT: U 240 GLU cc_start: 0.7544 (mm-30) cc_final: 0.7284 (mm-30) REVERT: U 253 ASN cc_start: 0.8519 (t0) cc_final: 0.8177 (t0) REVERT: U 288 GLU cc_start: 0.7737 (tm-30) cc_final: 0.7358 (tm-30) REVERT: U 444 GLU cc_start: 0.7016 (pt0) cc_final: 0.6550 (pp20) REVERT: U 445 LYS cc_start: 0.8062 (mttp) cc_final: 0.7362 (mtmm) REVERT: U 454 LYS cc_start: 0.8144 (mtpt) cc_final: 0.7857 (mtpt) REVERT: U 460 TYR cc_start: 0.8182 (t80) cc_final: 0.7974 (t80) REVERT: U 468 MET cc_start: 0.7865 (mmm) cc_final: 0.7569 (mmm) REVERT: V 78 GLU cc_start: 0.7671 (tp30) cc_final: 0.7368 (tm-30) REVERT: V 84 MET cc_start: 0.8423 (tpp) cc_final: 0.7823 (tpt) REVERT: V 100 ASP cc_start: 0.8035 (m-30) cc_final: 0.7817 (m-30) REVERT: V 133 GLU cc_start: 0.8223 (tt0) cc_final: 0.7978 (tt0) REVERT: V 155 ARG cc_start: 0.8340 (tmm-80) cc_final: 0.8032 (tmm-80) REVERT: V 220 LYS cc_start: 0.8028 (mttp) cc_final: 0.7701 (mmtp) REVERT: V 242 GLN cc_start: 0.7980 (mm110) cc_final: 0.7709 (mm-40) REVERT: V 245 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7481 (mt-10) REVERT: V 301 ASP cc_start: 0.8080 (p0) cc_final: 0.7819 (p0) REVERT: V 365 LEU cc_start: 0.8477 (mt) cc_final: 0.8231 (mm) REVERT: V 441 GLU cc_start: 0.7711 (mm-30) cc_final: 0.7451 (mt-10) REVERT: V 484 GLU cc_start: 0.6846 (tt0) cc_final: 0.6561 (tm-30) REVERT: Z 36 ASN cc_start: 0.7461 (p0) cc_final: 0.7160 (p0) REVERT: Z 39 ASP cc_start: 0.7616 (m-30) cc_final: 0.7300 (m-30) REVERT: Z 43 ASP cc_start: 0.7474 (m-30) cc_final: 0.7256 (m-30) REVERT: Z 92 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7525 (mt-10) REVERT: Z 99 LYS cc_start: 0.8544 (mmtp) cc_final: 0.7727 (mmtp) REVERT: Z 141 LYS cc_start: 0.7483 (mttt) cc_final: 0.7115 (ttmt) REVERT: Z 142 MET cc_start: 0.8281 (mtp) cc_final: 0.8019 (mtm) REVERT: Z 158 ILE cc_start: 0.8470 (tt) cc_final: 0.7608 (pp) REVERT: Z 166 GLN cc_start: 0.8005 (mp10) cc_final: 0.7450 (mp10) REVERT: Z 184 GLN cc_start: 0.8179 (mt0) cc_final: 0.7935 (mt0) REVERT: Z 204 ASP cc_start: 0.8111 (t0) cc_final: 0.7785 (t0) REVERT: Z 222 MET cc_start: 0.7426 (tpp) cc_final: 0.6930 (tpp) REVERT: Z 224 MET cc_start: 0.6949 (mmp) cc_final: 0.6576 (mmp) REVERT: Z 283 ARG cc_start: 0.7921 (mtt-85) cc_final: 0.7711 (mtt-85) REVERT: Z 286 ASP cc_start: 0.7578 (p0) cc_final: 0.7317 (p0) REVERT: Z 303 TYR cc_start: 0.8340 (m-80) cc_final: 0.8077 (m-80) REVERT: Z 353 LYS cc_start: 0.8829 (mmtt) cc_final: 0.8585 (mmmm) REVERT: Z 364 LYS cc_start: 0.8296 (tptm) cc_final: 0.7976 (tptm) REVERT: Z 366 ILE cc_start: 0.8420 (tp) cc_final: 0.8098 (tp) REVERT: Z 374 GLN cc_start: 0.7627 (tp-100) cc_final: 0.7229 (tp-100) REVERT: Z 391 GLU cc_start: 0.7414 (mt-10) cc_final: 0.7145 (mt-10) REVERT: Z 393 ILE cc_start: 0.7696 (tp) cc_final: 0.7420 (tp) REVERT: Z 424 ARG cc_start: 0.8272 (tpt90) cc_final: 0.8048 (tpt90) REVERT: R 7 ARG cc_start: 0.7589 (ttm110) cc_final: 0.6701 (ttm110) REVERT: R 96 LYS cc_start: 0.8799 (mttp) cc_final: 0.8582 (mtpt) REVERT: R 158 GLN cc_start: 0.8720 (mt0) cc_final: 0.8459 (mt0) REVERT: R 292 MET cc_start: 0.3646 (mmm) cc_final: 0.1772 (pp-130) REVERT: C 28 MET cc_start: 0.6367 (mmm) cc_final: 0.6130 (mmm) outliers start: 9 outliers final: 12 residues processed: 2144 average time/residue: 1.5434 time to fit residues: 4311.5654 Evaluate side-chains 1891 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1880 time to evaluate : 5.795 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1819 GLU Chi-restraints excluded: chain N residue 230 GLN Chi-restraints excluded: chain S residue 401 CYS Chi-restraints excluded: chain S residue 407 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 527 ILE Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain Q residue 193 LEU Chi-restraints excluded: chain U residue 449 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 884 random chunks: chunk 746 optimal weight: 0.9980 chunk 670 optimal weight: 1.9990 chunk 371 optimal weight: 0.9980 chunk 228 optimal weight: 5.9990 chunk 451 optimal weight: 0.6980 chunk 357 optimal weight: 0.9990 chunk 692 optimal weight: 3.9990 chunk 268 optimal weight: 2.9990 chunk 421 optimal weight: 3.9990 chunk 515 optimal weight: 0.5980 chunk 802 optimal weight: 0.6980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 147 ASN A 124 GLN A 449 GLN A 592 HIS A 936 ASN A1035 GLN A1115 ASN A1182 ASN ** A1503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1827 GLN N 25 ASN ** N 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 245 GLN ** N 571 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 701 GLN N 702 GLN I 292 GLN I 496 GLN I 503 ASN I 720 GLN O 42 ASN O 552 GLN O 631 GLN O 693 ASN O 741 HIS K 20 GLN K 88 GLN K 213 ASN K 282 ASN ** K 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 470 GLN J 98 ASN J 455 GLN ** J 494 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 667 GLN ** P 702 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 18 GLN Q 264 HIS Y 50 HIS ** Y 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 78 GLN Y 83 HIS Y 105 GLN Y 184 GLN ** Y 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 367 GLN ** Y 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 442 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 541 ASN U 242 GLN U 249 GLN U 427 GLN U 448 GLN U 555 GLN V 242 GLN ** V 390 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 427 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 151 GLN Z 177 ASN Z 198 GLN Z 296 GLN Z 369 ASN R 118 GLN R 191 ASN ** R 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 310 GLN R 435 GLN ** C 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7689 moved from start: 0.1333 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 72969 Z= 0.220 Angle : 0.609 13.521 98762 Z= 0.310 Chirality : 0.041 0.250 10992 Planarity : 0.004 0.060 12596 Dihedral : 5.086 122.989 9748 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 10.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.70 % Favored : 96.30 % Rotamer: Outliers : 2.50 % Allowed : 13.35 % Favored : 84.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.46 % 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: -0.81 (0.09), residues: 8827 helix: 0.18 (0.07), residues: 5548 sheet: -0.69 (0.21), residues: 568 loop : -1.86 (0.11), residues: 2711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A1386 HIS 0.012 0.001 HIS U 321 PHE 0.020 0.001 PHE N 600 TYR 0.020 0.001 TYR V 490 ARG 0.010 0.001 ARG Q 202 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2201 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 2006 time to evaluate : 6.064 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: L 44 GLN cc_start: 0.8883 (mm-40) cc_final: 0.8260 (mm-40) REVERT: L 46 ARG cc_start: 0.8491 (mmm160) cc_final: 0.8192 (mmm160) REVERT: L 70 ARG cc_start: 0.7715 (ttp-110) cc_final: 0.7479 (ttp-110) REVERT: L 84 LYS cc_start: 0.8234 (mppt) cc_final: 0.7736 (mppt) REVERT: L 114 VAL cc_start: 0.8041 (t) cc_final: 0.7771 (m) REVERT: L 136 MET cc_start: 0.8573 (ttm) cc_final: 0.8360 (ttm) REVERT: L 150 ASP cc_start: 0.7685 (m-30) cc_final: 0.7228 (m-30) REVERT: D 52 VAL cc_start: 0.8772 (p) cc_final: 0.8483 (m) REVERT: A 99 MET cc_start: 0.8233 (mtm) cc_final: 0.7984 (mtp) REVERT: A 238 TYR cc_start: 0.8477 (m-10) cc_final: 0.8211 (m-80) REVERT: A 406 GLU cc_start: 0.7975 (mm-30) cc_final: 0.7617 (mm-30) REVERT: A 446 VAL cc_start: 0.8344 (t) cc_final: 0.8054 (m) REVERT: A 447 GLU cc_start: 0.7610 (tt0) cc_final: 0.7377 (tt0) REVERT: A 459 GLU cc_start: 0.7526 (pp20) cc_final: 0.7098 (pp20) REVERT: A 484 LYS cc_start: 0.8063 (tttt) cc_final: 0.7842 (tttm) REVERT: A 592 HIS cc_start: 0.7700 (t70) cc_final: 0.7498 (t-90) REVERT: A 671 ASN cc_start: 0.8204 (t0) cc_final: 0.7875 (t0) REVERT: A 715 TYR cc_start: 0.7996 (t80) cc_final: 0.7663 (t80) REVERT: A 756 PHE cc_start: 0.8381 (t80) cc_final: 0.7848 (t80) REVERT: A 757 THR cc_start: 0.8147 (p) cc_final: 0.7925 (m) REVERT: A 788 GLU cc_start: 0.7746 (mp0) cc_final: 0.7455 (mp0) REVERT: A 939 PHE cc_start: 0.8281 (t80) cc_final: 0.8018 (t80) REVERT: A 972 GLU cc_start: 0.7795 (tm-30) cc_final: 0.7529 (tm-30) REVERT: A 976 LEU cc_start: 0.8702 (tp) cc_final: 0.8478 (tp) REVERT: A 1030 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7625 (mt-10) REVERT: A 1048 ARG cc_start: 0.7622 (ptm-80) cc_final: 0.7407 (ptm-80) REVERT: A 1061 GLU cc_start: 0.7072 (pm20) cc_final: 0.6471 (pp20) REVERT: A 1065 GLU cc_start: 0.7687 (mm-30) cc_final: 0.7355 (mt-10) REVERT: A 1199 LYS cc_start: 0.8108 (ptmt) cc_final: 0.7743 (ptmt) REVERT: A 1311 SER cc_start: 0.8485 (m) cc_final: 0.8227 (p) REVERT: A 1393 MET cc_start: 0.8572 (tpt) cc_final: 0.8275 (tpt) REVERT: A 1432 GLN cc_start: 0.7609 (tp40) cc_final: 0.6828 (tp-100) REVERT: A 1436 GLU cc_start: 0.7001 (mt-10) cc_final: 0.6345 (mt-10) REVERT: A 1455 GLU cc_start: 0.7167 (tt0) cc_final: 0.6837 (pt0) REVERT: A 1635 GLU cc_start: 0.7550 (tm-30) cc_final: 0.7209 (tm-30) REVERT: A 1647 THR cc_start: 0.8645 (p) cc_final: 0.8430 (p) REVERT: A 1693 LYS cc_start: 0.8233 (mtmm) cc_final: 0.7960 (mtpp) REVERT: A 1713 MET cc_start: 0.7652 (ptp) cc_final: 0.7419 (ptp) REVERT: A 1734 LYS cc_start: 0.8734 (mttm) cc_final: 0.8393 (mtpp) REVERT: A 1766 GLU cc_start: 0.7550 (tt0) cc_final: 0.7257 (tt0) REVERT: A 1777 GLU cc_start: 0.7834 (tm-30) cc_final: 0.7375 (tm-30) REVERT: A 1798 ARG cc_start: 0.8052 (mtp85) cc_final: 0.7705 (mtp85) REVERT: A 1819 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.7712 (mp0) REVERT: A 1840 MET cc_start: 0.7927 (mtt) cc_final: 0.7686 (mtt) REVERT: A 1842 SER cc_start: 0.8793 (p) cc_final: 0.8426 (m) REVERT: A 1843 GLU cc_start: 0.7767 (mt-10) cc_final: 0.7258 (mt-10) REVERT: A 1853 ASP cc_start: 0.7530 (m-30) cc_final: 0.7191 (m-30) REVERT: A 1881 GLN cc_start: 0.8336 (mm-40) cc_final: 0.7866 (mp10) REVERT: N 21 LEU cc_start: 0.8846 (tt) cc_final: 0.8625 (tm) REVERT: N 109 LEU cc_start: 0.8577 (tt) cc_final: 0.7946 (tp) REVERT: N 113 ASP cc_start: 0.7276 (m-30) cc_final: 0.6888 (m-30) REVERT: N 126 LEU cc_start: 0.7587 (mp) cc_final: 0.6272 (mt) REVERT: N 127 ARG cc_start: 0.7070 (mtm110) cc_final: 0.6732 (mtt90) REVERT: N 130 GLU cc_start: 0.7321 (mp0) cc_final: 0.6970 (mp0) REVERT: N 179 CYS cc_start: 0.8221 (p) cc_final: 0.8001 (t) REVERT: N 210 ARG cc_start: 0.7727 (ttt-90) cc_final: 0.7455 (ttt-90) REVERT: N 212 TYR cc_start: 0.7857 (t80) cc_final: 0.7450 (t80) REVERT: N 214 ARG cc_start: 0.8238 (mtt-85) cc_final: 0.7969 (mmt-90) REVERT: N 215 LEU cc_start: 0.9232 (tt) cc_final: 0.8984 (tm) REVERT: N 242 GLN cc_start: 0.8418 (mm-40) cc_final: 0.8105 (mm-40) REVERT: N 271 GLU cc_start: 0.7644 (tm-30) cc_final: 0.7293 (tm-30) REVERT: N 273 MET cc_start: 0.7467 (ttp) cc_final: 0.7248 (ttp) REVERT: N 278 ARG cc_start: 0.8393 (OUTLIER) cc_final: 0.7760 (tpp-160) REVERT: N 282 GLU cc_start: 0.7674 (mt-10) cc_final: 0.7463 (mt-10) REVERT: N 326 CYS cc_start: 0.8383 (t) cc_final: 0.8156 (t) REVERT: N 369 ASP cc_start: 0.7335 (p0) cc_final: 0.6995 (p0) REVERT: N 415 VAL cc_start: 0.8269 (p) cc_final: 0.7930 (t) REVERT: N 417 LEU cc_start: 0.8696 (tp) cc_final: 0.8495 (tp) REVERT: N 418 GLU cc_start: 0.7650 (tm-30) cc_final: 0.7267 (tm-30) REVERT: N 419 VAL cc_start: 0.8310 (t) cc_final: 0.7579 (t) REVERT: N 433 ASP cc_start: 0.7723 (p0) cc_final: 0.7426 (p0) REVERT: N 478 GLU cc_start: 0.7648 (tp30) cc_final: 0.7296 (tp30) REVERT: N 483 ASP cc_start: 0.8195 (m-30) cc_final: 0.7648 (t70) REVERT: N 504 LEU cc_start: 0.7611 (mt) cc_final: 0.7365 (mt) REVERT: N 540 ARG cc_start: 0.6692 (OUTLIER) cc_final: 0.6249 (pmt-80) REVERT: N 562 LYS cc_start: 0.7975 (mtmt) cc_final: 0.7304 (mtmt) REVERT: N 563 ASP cc_start: 0.7961 (t70) cc_final: 0.7595 (t0) REVERT: N 576 GLU cc_start: 0.6712 (OUTLIER) cc_final: 0.6344 (pp20) REVERT: N 696 MET cc_start: 0.8434 (tpp) cc_final: 0.8152 (tpp) REVERT: I 12 ARG cc_start: 0.7797 (ttp80) cc_final: 0.7511 (mtp85) REVERT: I 97 LYS cc_start: 0.8097 (mtpt) cc_final: 0.7869 (mtpt) REVERT: I 111 SER cc_start: 0.8085 (m) cc_final: 0.7791 (p) REVERT: I 158 GLU cc_start: 0.6926 (pp20) cc_final: 0.6457 (pp20) REVERT: I 161 SER cc_start: 0.7184 (m) cc_final: 0.6809 (t) REVERT: I 165 ILE cc_start: 0.8602 (mt) cc_final: 0.8381 (mt) REVERT: I 167 LEU cc_start: 0.8316 (tp) cc_final: 0.8104 (tp) REVERT: I 170 ASP cc_start: 0.7534 (t0) cc_final: 0.7205 (t0) REVERT: I 213 ASP cc_start: 0.7295 (t70) cc_final: 0.6858 (t0) REVERT: I 220 VAL cc_start: 0.8511 (p) cc_final: 0.8162 (m) REVERT: I 298 THR cc_start: 0.8343 (t) cc_final: 0.8049 (p) REVERT: I 365 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7670 (mt-10) REVERT: I 425 MET cc_start: 0.7754 (mtm) cc_final: 0.7427 (mtm) REVERT: I 440 MET cc_start: 0.7582 (mmm) cc_final: 0.7308 (tpp) REVERT: I 444 ASP cc_start: 0.7490 (p0) cc_final: 0.7249 (p0) REVERT: I 480 LYS cc_start: 0.8059 (mtmm) cc_final: 0.7800 (mtmm) REVERT: I 493 GLU cc_start: 0.7330 (pm20) cc_final: 0.7085 (pm20) REVERT: I 538 GLN cc_start: 0.8138 (pp30) cc_final: 0.7711 (tm-30) REVERT: I 556 LEU cc_start: 0.8612 (mt) cc_final: 0.8354 (mt) REVERT: I 557 TYR cc_start: 0.7482 (p90) cc_final: 0.6292 (p90) REVERT: I 615 LEU cc_start: 0.7640 (OUTLIER) cc_final: 0.7294 (tt) REVERT: I 666 LEU cc_start: 0.8425 (tp) cc_final: 0.7922 (tt) REVERT: I 685 PHE cc_start: 0.7088 (t80) cc_final: 0.6711 (t80) REVERT: I 690 SER cc_start: 0.8403 (m) cc_final: 0.8034 (p) REVERT: I 709 LYS cc_start: 0.8236 (ttpt) cc_final: 0.7963 (ttpt) REVERT: I 717 MET cc_start: 0.4520 (OUTLIER) cc_final: 0.3488 (tmm) REVERT: I 729 LYS cc_start: 0.8373 (mptt) cc_final: 0.8082 (mmtp) REVERT: I 742 ARG cc_start: 0.8010 (ttm170) cc_final: 0.7064 (ttm170) REVERT: O 115 LEU cc_start: 0.8495 (OUTLIER) cc_final: 0.8273 (mt) REVERT: O 144 SER cc_start: 0.8681 (m) cc_final: 0.8448 (p) REVERT: O 249 ASP cc_start: 0.7654 (t0) cc_final: 0.7384 (t0) REVERT: O 252 GLU cc_start: 0.8220 (mp0) cc_final: 0.7924 (mp0) REVERT: O 326 GLU cc_start: 0.7883 (pt0) cc_final: 0.7553 (pt0) REVERT: O 334 SER cc_start: 0.8119 (m) cc_final: 0.7749 (t) REVERT: O 387 GLN cc_start: 0.8558 (tt0) cc_final: 0.8338 (tt0) REVERT: O 396 ASN cc_start: 0.7653 (m-40) cc_final: 0.7178 (m-40) REVERT: O 400 ASP cc_start: 0.7148 (m-30) cc_final: 0.6891 (m-30) REVERT: O 508 MET cc_start: 0.8941 (mtt) cc_final: 0.8624 (mtp) REVERT: S 414 HIS cc_start: 0.5593 (OUTLIER) cc_final: 0.5142 (p90) REVERT: K 8 LYS cc_start: 0.8210 (ttmt) cc_final: 0.7971 (ttmt) REVERT: K 45 GLN cc_start: 0.8522 (OUTLIER) cc_final: 0.8249 (tp40) REVERT: K 161 VAL cc_start: 0.8552 (m) cc_final: 0.8285 (p) REVERT: K 179 GLN cc_start: 0.8110 (tp40) cc_final: 0.7834 (tp40) REVERT: K 193 LEU cc_start: 0.8190 (mp) cc_final: 0.7982 (mp) REVERT: K 220 ILE cc_start: 0.8252 (mt) cc_final: 0.7976 (tp) REVERT: K 384 SER cc_start: 0.8122 (p) cc_final: 0.7881 (t) REVERT: K 420 THR cc_start: 0.8574 (m) cc_final: 0.8323 (p) REVERT: K 427 ASP cc_start: 0.7771 (m-30) cc_final: 0.7534 (m-30) REVERT: K 431 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8346 (tptp) REVERT: M 66 HIS cc_start: 0.8151 (t70) cc_final: 0.7922 (t70) REVERT: J 136 GLU cc_start: 0.6891 (mp0) cc_final: 0.6638 (mp0) REVERT: J 474 LEU cc_start: 0.8600 (tp) cc_final: 0.8362 (tt) REVERT: J 483 GLU cc_start: 0.7428 (tp30) cc_final: 0.6903 (tp30) REVERT: J 565 ASN cc_start: 0.7981 (p0) cc_final: 0.7757 (p0) REVERT: J 615 GLU cc_start: 0.7694 (mm-30) cc_final: 0.7454 (mm-30) REVERT: J 655 GLU cc_start: 0.7333 (tm-30) cc_final: 0.6977 (tp30) REVERT: J 705 CYS cc_start: 0.7462 (p) cc_final: 0.7253 (p) REVERT: J 724 GLN cc_start: 0.7885 (tp-100) cc_final: 0.7624 (tm-30) REVERT: J 748 LYS cc_start: 0.8388 (ttpp) cc_final: 0.8152 (ttmm) REVERT: P 39 GLU cc_start: 0.7420 (mp0) cc_final: 0.7128 (mp0) REVERT: P 123 HIS cc_start: 0.8437 (t-90) cc_final: 0.8094 (t70) REVERT: P 127 LYS cc_start: 0.8532 (mtpp) cc_final: 0.8262 (mtpp) REVERT: P 129 ASP cc_start: 0.7286 (t0) cc_final: 0.7007 (t0) REVERT: P 160 GLU cc_start: 0.7332 (mp0) cc_final: 0.7126 (mp0) REVERT: P 452 PHE cc_start: 0.7819 (t80) cc_final: 0.7609 (t80) REVERT: P 464 SER cc_start: 0.8235 (t) cc_final: 0.7981 (p) REVERT: P 468 GLU cc_start: 0.7700 (mp0) cc_final: 0.7329 (mp0) REVERT: P 486 ASN cc_start: 0.8310 (t0) cc_final: 0.8096 (m-40) REVERT: P 507 ARG cc_start: 0.8153 (ttt-90) cc_final: 0.7876 (ttt-90) REVERT: P 511 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7270 (mm-30) REVERT: P 610 GLU cc_start: 0.8200 (mm-30) cc_final: 0.7996 (mm-30) REVERT: P 650 LYS cc_start: 0.8398 (mtmt) cc_final: 0.8002 (mtmm) REVERT: P 730 LYS cc_start: 0.8481 (tttt) cc_final: 0.8184 (tttp) REVERT: P 735 LYS cc_start: 0.8523 (mttt) cc_final: 0.8276 (mttt) REVERT: P 748 LYS cc_start: 0.8193 (tmtt) cc_final: 0.7836 (ttpp) REVERT: P 758 MET cc_start: 0.7111 (tpp) cc_final: 0.6713 (tpt) REVERT: Q 4 GLU cc_start: 0.7465 (mp0) cc_final: 0.7262 (mp0) REVERT: Q 34 ARG cc_start: 0.8278 (tpp-160) cc_final: 0.8030 (mpt180) REVERT: Q 128 ILE cc_start: 0.8142 (tp) cc_final: 0.7798 (tp) REVERT: Q 195 ASN cc_start: 0.8041 (t0) cc_final: 0.7752 (t0) REVERT: Q 196 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7735 (mm-30) REVERT: Q 207 ASN cc_start: 0.8371 (m-40) cc_final: 0.8141 (m-40) REVERT: Q 283 GLU cc_start: 0.7971 (tt0) cc_final: 0.7709 (tt0) REVERT: Q 318 HIS cc_start: 0.8417 (m170) cc_final: 0.8150 (m-70) REVERT: Q 377 GLU cc_start: 0.8450 (mm-30) cc_final: 0.7927 (mp0) REVERT: Q 423 LYS cc_start: 0.8314 (tptt) cc_final: 0.8086 (tptp) REVERT: Q 466 ASP cc_start: 0.8224 (t70) cc_final: 0.8000 (t0) REVERT: Q 512 ASP cc_start: 0.7498 (t70) cc_final: 0.7295 (t70) REVERT: Y 44 MET cc_start: 0.8170 (mtm) cc_final: 0.7927 (mtm) REVERT: Y 78 GLN cc_start: 0.8352 (pt0) cc_final: 0.8125 (pt0) REVERT: Y 102 MET cc_start: 0.8276 (mtp) cc_final: 0.8053 (mtp) REVERT: Y 135 GLU cc_start: 0.7876 (pp20) cc_final: 0.7519 (pp20) REVERT: Y 141 LYS cc_start: 0.8013 (mmtp) cc_final: 0.7798 (mmtp) REVERT: Y 180 LYS cc_start: 0.8551 (tttt) cc_final: 0.8323 (tttt) REVERT: Y 232 ASN cc_start: 0.8261 (t0) cc_final: 0.8003 (t0) REVERT: Y 283 ARG cc_start: 0.7871 (mtt180) cc_final: 0.7612 (mtt180) REVERT: Y 291 VAL cc_start: 0.8694 (t) cc_final: 0.8493 (p) REVERT: Y 301 ASP cc_start: 0.7245 (t0) cc_final: 0.7037 (t0) REVERT: Y 315 LEU cc_start: 0.8002 (OUTLIER) cc_final: 0.7785 (mp) REVERT: Y 317 ARG cc_start: 0.7624 (mmm-85) cc_final: 0.7361 (tpp80) REVERT: Y 336 ASP cc_start: 0.8331 (t70) cc_final: 0.8014 (t0) REVERT: Y 370 SER cc_start: 0.8156 (m) cc_final: 0.7952 (t) REVERT: Y 398 GLU cc_start: 0.6903 (tm-30) cc_final: 0.6308 (tm-30) REVERT: Y 418 LEU cc_start: 0.8107 (mm) cc_final: 0.7774 (mt) REVERT: Y 447 LEU cc_start: 0.8487 (OUTLIER) cc_final: 0.7796 (tt) REVERT: Y 451 CYS cc_start: 0.8034 (m) cc_final: 0.7642 (m) REVERT: Y 462 LYS cc_start: 0.8098 (tmmt) cc_final: 0.7555 (tmmt) REVERT: Y 463 THR cc_start: 0.8150 (t) cc_final: 0.7380 (p) REVERT: Y 484 GLU cc_start: 0.7895 (tp30) cc_final: 0.7476 (tp30) REVERT: Y 494 ASP cc_start: 0.7510 (p0) cc_final: 0.7216 (p0) REVERT: Y 506 GLN cc_start: 0.8169 (pt0) cc_final: 0.7880 (mt0) REVERT: Y 519 LEU cc_start: 0.8278 (mt) cc_final: 0.8067 (mm) REVERT: U 95 ASP cc_start: 0.8019 (m-30) cc_final: 0.7775 (m-30) REVERT: U 96 VAL cc_start: 0.8466 (t) cc_final: 0.8196 (p) REVERT: U 107 HIS cc_start: 0.8167 (t-90) cc_final: 0.7888 (t70) REVERT: U 129 LYS cc_start: 0.8011 (ttmm) cc_final: 0.7718 (tppt) REVERT: U 130 LYS cc_start: 0.8486 (ttpp) cc_final: 0.8102 (ttmm) REVERT: U 218 MET cc_start: 0.8057 (mtm) cc_final: 0.7770 (mtp) REVERT: U 252 GLN cc_start: 0.8245 (tp-100) cc_final: 0.7485 (tp-100) REVERT: U 253 ASN cc_start: 0.8529 (t0) cc_final: 0.8134 (t0) REVERT: U 256 ASP cc_start: 0.7773 (m-30) cc_final: 0.7393 (m-30) REVERT: U 268 GLN cc_start: 0.8374 (mm-40) cc_final: 0.8138 (mm-40) REVERT: U 288 GLU cc_start: 0.7695 (tm-30) cc_final: 0.7313 (tm-30) REVERT: U 454 LYS cc_start: 0.8122 (mtpt) cc_final: 0.7850 (mtpt) REVERT: U 460 TYR cc_start: 0.8203 (t80) cc_final: 0.7928 (t80) REVERT: U 468 MET cc_start: 0.7824 (mmm) cc_final: 0.7545 (mmm) REVERT: V 35 GLN cc_start: 0.8454 (mt0) cc_final: 0.8239 (mt0) REVERT: V 69 GLU cc_start: 0.7363 (tt0) cc_final: 0.7158 (tt0) REVERT: V 78 GLU cc_start: 0.7647 (tp30) cc_final: 0.7246 (tm-30) REVERT: V 84 MET cc_start: 0.8355 (tpp) cc_final: 0.7935 (tpt) REVERT: V 133 GLU cc_start: 0.8146 (tt0) cc_final: 0.7918 (tt0) REVERT: V 138 LEU cc_start: 0.8654 (tt) cc_final: 0.8402 (tp) REVERT: V 155 ARG cc_start: 0.8352 (tmm-80) cc_final: 0.8108 (ttt-90) REVERT: V 220 LYS cc_start: 0.7955 (mttp) cc_final: 0.7590 (mmtp) REVERT: V 245 GLU cc_start: 0.7645 (mt-10) cc_final: 0.7412 (mt-10) REVERT: V 261 LYS cc_start: 0.8518 (mtmt) cc_final: 0.8273 (mtmm) REVERT: V 268 GLN cc_start: 0.8423 (mm-40) cc_final: 0.8202 (mm-40) REVERT: V 441 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7500 (mt-10) REVERT: Z 92 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7565 (mt-10) REVERT: Z 99 LYS cc_start: 0.8499 (mmtp) cc_final: 0.7877 (mmtp) REVERT: Z 141 LYS cc_start: 0.7499 (mttt) cc_final: 0.7158 (ttmt) REVERT: Z 142 MET cc_start: 0.8290 (mtp) cc_final: 0.8060 (mtm) REVERT: Z 152 ASP cc_start: 0.7673 (m-30) cc_final: 0.7230 (m-30) REVERT: Z 166 GLN cc_start: 0.7948 (mp10) cc_final: 0.7389 (mp10) REVERT: Z 170 LYS cc_start: 0.8691 (ptmt) cc_final: 0.8481 (ptmt) REVERT: Z 184 GLN cc_start: 0.7831 (mt0) cc_final: 0.7411 (mt0) REVERT: Z 185 GLU cc_start: 0.6624 (pm20) cc_final: 0.6290 (pm20) REVERT: Z 222 MET cc_start: 0.7533 (tpp) cc_final: 0.7097 (tpp) REVERT: Z 224 MET cc_start: 0.6873 (mmp) cc_final: 0.6654 (mmp) REVERT: Z 330 ARG cc_start: 0.7993 (ttm-80) cc_final: 0.7679 (mpt-90) REVERT: Z 364 LYS cc_start: 0.8311 (tptm) cc_final: 0.7976 (tptm) REVERT: Z 366 ILE cc_start: 0.8392 (tp) cc_final: 0.8040 (tp) REVERT: Z 374 GLN cc_start: 0.7706 (tp-100) cc_final: 0.7282 (tp-100) REVERT: Z 391 GLU cc_start: 0.7349 (mt-10) cc_final: 0.7094 (mt-10) REVERT: Z 393 ILE cc_start: 0.7635 (tp) cc_final: 0.7322 (tp) REVERT: Z 424 ARG cc_start: 0.8291 (tpt90) cc_final: 0.8040 (tpt90) REVERT: R 7 ARG cc_start: 0.7563 (ttm110) cc_final: 0.6711 (ttm110) REVERT: R 225 LEU cc_start: 0.2323 (OUTLIER) cc_final: 0.2053 (tt) REVERT: C 28 MET cc_start: 0.6476 (mmm) cc_final: 0.6057 (mmm) outliers start: 195 outliers final: 87 residues processed: 2062 average time/residue: 1.5943 time to fit residues: 4295.5130 Evaluate side-chains 1981 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 1881 time to evaluate : 6.033 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 176 ILE Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 474 ILE Chi-restraints excluded: chain A residue 494 SER Chi-restraints excluded: chain A residue 586 SER Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 1018 ASP Chi-restraints excluded: chain A residue 1361 ASP Chi-restraints excluded: chain A residue 1454 LEU Chi-restraints excluded: chain A residue 1666 ILE Chi-restraints excluded: chain A residue 1819 GLU Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1921 LEU Chi-restraints excluded: chain A residue 1925 VAL Chi-restraints excluded: chain N residue 172 MET Chi-restraints excluded: chain N residue 278 ARG Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 564 MET Chi-restraints excluded: chain N residue 573 ASN Chi-restraints excluded: chain N residue 576 GLU Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 336 SER Chi-restraints excluded: chain I residue 600 ILE Chi-restraints excluded: chain I residue 615 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 717 MET Chi-restraints excluded: chain I residue 741 VAL Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 115 LEU Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 218 GLN Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 45 GLN Chi-restraints excluded: chain K residue 67 LYS Chi-restraints excluded: chain K residue 147 THR Chi-restraints excluded: chain K residue 185 LEU Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 201 LEU Chi-restraints excluded: chain K residue 246 ASP Chi-restraints excluded: chain K residue 351 ASP Chi-restraints excluded: chain K residue 415 ASN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain K residue 525 MET Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 68 THR Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 104 ASP Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 157 GLU Chi-restraints excluded: chain J residue 465 LEU Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 669 SER Chi-restraints excluded: chain J residue 689 LEU Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 161 LYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 584 ASP Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain Q residue 68 LEU Chi-restraints excluded: chain Q residue 131 SER Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 386 LEU Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 168 THR Chi-restraints excluded: chain Y residue 173 MET Chi-restraints excluded: chain Y residue 209 LEU Chi-restraints excluded: chain Y residue 299 MET Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 447 LEU Chi-restraints excluded: chain Y residue 554 LYS Chi-restraints excluded: chain U residue 67 LEU Chi-restraints excluded: chain U residue 190 ASP Chi-restraints excluded: chain U residue 215 ASP Chi-restraints excluded: chain U residue 297 ILE Chi-restraints excluded: chain U residue 376 MET Chi-restraints excluded: chain U residue 408 THR Chi-restraints excluded: chain U residue 449 LEU Chi-restraints excluded: chain U residue 462 VAL Chi-restraints excluded: chain V residue 161 LYS Chi-restraints excluded: chain V residue 214 THR Chi-restraints excluded: chain V residue 325 GLU Chi-restraints excluded: chain Z residue 276 SER Chi-restraints excluded: chain Z residue 369 ASN Chi-restraints excluded: chain R residue 200 VAL Chi-restraints excluded: chain R residue 205 LEU Chi-restraints excluded: chain R residue 209 VAL Chi-restraints excluded: chain R residue 225 LEU Chi-restraints excluded: chain R residue 382 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 884 random chunks: chunk 446 optimal weight: 3.9990 chunk 249 optimal weight: 30.0000 chunk 668 optimal weight: 0.9980 chunk 546 optimal weight: 5.9990 chunk 221 optimal weight: 2.9990 chunk 804 optimal weight: 1.9990 chunk 868 optimal weight: 50.0000 chunk 716 optimal weight: 3.9990 chunk 797 optimal weight: 4.9990 chunk 274 optimal weight: 0.5980 chunk 645 optimal weight: 0.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 100 ASN L 147 ASN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 155 GLN A 176 GLN A 449 GLN A 718 ASN A 936 ASN A1035 GLN A1115 ASN A1182 ASN N 25 ASN N 80 GLN N 84 GLN ** N 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 235 GLN ** I 306 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 374 GLN I 496 GLN I 503 ASN I 577 ASN I 668 GLN O 42 ASN O 164 ASN ** O 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 565 GLN O 631 GLN O 741 HIS K 20 GLN K 88 GLN K 213 ASN K 383 ASN ** K 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 455 GLN ** J 494 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 580 GLN ** P 702 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 724 GLN Q 198 GLN Q 241 HIS Q 382 ASN ** Y 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 296 GLN Y 337 GLN ** Y 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 442 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 249 GLN U 448 GLN V 292 GLN ** V 390 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 448 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 374 GLN R 97 ASN R 118 GLN R 155 ASN R 158 GLN ** R 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7709 moved from start: 0.1766 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 72969 Z= 0.316 Angle : 0.621 13.483 98762 Z= 0.315 Chirality : 0.043 0.225 10992 Planarity : 0.004 0.060 12596 Dihedral : 4.832 109.047 9735 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 10.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 3.31 % Allowed : 15.91 % Favored : 80.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.46 % 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: -0.20 (0.09), residues: 8827 helix: 0.65 (0.07), residues: 5565 sheet: -0.43 (0.21), residues: 569 loop : -1.62 (0.11), residues: 2693 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP N 601 HIS 0.012 0.001 HIS U 321 PHE 0.031 0.002 PHE Q 164 TYR 0.025 0.002 TYR Y 100 ARG 0.010 0.001 ARG Q 202 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2257 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 1999 time to evaluate : 5.867 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: L 70 ARG cc_start: 0.7703 (ttp-110) cc_final: 0.7404 (ttp-110) REVERT: L 71 LYS cc_start: 0.8735 (tttt) cc_final: 0.8390 (tttt) REVERT: L 84 LYS cc_start: 0.8244 (mppt) cc_final: 0.7747 (mppt) REVERT: L 105 LEU cc_start: 0.8543 (mt) cc_final: 0.8328 (mt) REVERT: L 150 ASP cc_start: 0.7686 (m-30) cc_final: 0.7304 (m-30) REVERT: A 99 MET cc_start: 0.8301 (mtm) cc_final: 0.8039 (mtp) REVERT: A 238 TYR cc_start: 0.8458 (m-10) cc_final: 0.8182 (m-80) REVERT: A 406 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7582 (mm-30) REVERT: A 416 THR cc_start: 0.8579 (OUTLIER) cc_final: 0.8345 (p) REVERT: A 446 VAL cc_start: 0.8348 (t) cc_final: 0.8084 (m) REVERT: A 447 GLU cc_start: 0.7680 (tt0) cc_final: 0.7424 (tt0) REVERT: A 455 VAL cc_start: 0.8785 (p) cc_final: 0.8552 (p) REVERT: A 459 GLU cc_start: 0.7533 (pp20) cc_final: 0.7065 (pp20) REVERT: A 639 VAL cc_start: 0.8926 (t) cc_final: 0.8720 (t) REVERT: A 671 ASN cc_start: 0.8234 (t0) cc_final: 0.7915 (t0) REVERT: A 712 ASN cc_start: 0.7935 (m110) cc_final: 0.7656 (p0) REVERT: A 715 TYR cc_start: 0.7961 (t80) cc_final: 0.7672 (t80) REVERT: A 757 THR cc_start: 0.8073 (p) cc_final: 0.7783 (m) REVERT: A 788 GLU cc_start: 0.7706 (mp0) cc_final: 0.7377 (mp0) REVERT: A 939 PHE cc_start: 0.8303 (t80) cc_final: 0.8061 (t80) REVERT: A 972 GLU cc_start: 0.7834 (tm-30) cc_final: 0.7554 (tm-30) REVERT: A 976 LEU cc_start: 0.8739 (tp) cc_final: 0.8502 (tp) REVERT: A 1026 LEU cc_start: 0.8745 (OUTLIER) cc_final: 0.8501 (mm) REVERT: A 1030 GLU cc_start: 0.7855 (mt-10) cc_final: 0.7651 (mt-10) REVERT: A 1065 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7309 (mt-10) REVERT: A 1199 LYS cc_start: 0.8135 (ptmt) cc_final: 0.7752 (ptmt) REVERT: A 1311 SER cc_start: 0.8472 (m) cc_final: 0.8220 (p) REVERT: A 1393 MET cc_start: 0.8627 (tpt) cc_final: 0.8366 (tpt) REVERT: A 1432 GLN cc_start: 0.7563 (tp40) cc_final: 0.6781 (tp-100) REVERT: A 1436 GLU cc_start: 0.7168 (mt-10) cc_final: 0.6585 (mt-10) REVERT: A 1455 GLU cc_start: 0.7152 (tt0) cc_final: 0.6907 (pt0) REVERT: A 1480 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7610 (mt-10) REVERT: A 1635 GLU cc_start: 0.7572 (tm-30) cc_final: 0.7253 (tm-30) REVERT: A 1647 THR cc_start: 0.8540 (OUTLIER) cc_final: 0.8287 (p) REVERT: A 1693 LYS cc_start: 0.8283 (mtmm) cc_final: 0.8015 (mtpp) REVERT: A 1713 MET cc_start: 0.7683 (ptp) cc_final: 0.7410 (ptp) REVERT: A 1734 LYS cc_start: 0.8766 (mttm) cc_final: 0.8417 (mtpp) REVERT: A 1777 GLU cc_start: 0.7802 (tm-30) cc_final: 0.7404 (tm-30) REVERT: A 1819 GLU cc_start: 0.8017 (OUTLIER) cc_final: 0.7722 (mp0) REVERT: A 1840 MET cc_start: 0.7950 (mtt) cc_final: 0.7739 (mtt) REVERT: A 1842 SER cc_start: 0.8804 (p) cc_final: 0.8448 (m) REVERT: A 1850 CYS cc_start: 0.8183 (OUTLIER) cc_final: 0.7790 (m) REVERT: A 1853 ASP cc_start: 0.7549 (m-30) cc_final: 0.7203 (m-30) REVERT: A 1867 CYS cc_start: 0.7951 (m) cc_final: 0.7649 (t) REVERT: A 1868 VAL cc_start: 0.8658 (p) cc_final: 0.8431 (t) REVERT: A 1881 GLN cc_start: 0.8247 (mm-40) cc_final: 0.7764 (mp10) REVERT: N 109 LEU cc_start: 0.8592 (tt) cc_final: 0.7948 (tp) REVERT: N 113 ASP cc_start: 0.7317 (m-30) cc_final: 0.6919 (m-30) REVERT: N 126 LEU cc_start: 0.7728 (mp) cc_final: 0.6490 (mt) REVERT: N 127 ARG cc_start: 0.7018 (mtm110) cc_final: 0.6762 (mtt90) REVERT: N 130 GLU cc_start: 0.7404 (mp0) cc_final: 0.6997 (mp0) REVERT: N 179 CYS cc_start: 0.8239 (p) cc_final: 0.7962 (t) REVERT: N 210 ARG cc_start: 0.7735 (ttt-90) cc_final: 0.7467 (ttt-90) REVERT: N 212 TYR cc_start: 0.7861 (t80) cc_final: 0.7475 (t80) REVERT: N 214 ARG cc_start: 0.8247 (mtt-85) cc_final: 0.7944 (mmt-90) REVERT: N 242 GLN cc_start: 0.8417 (mm-40) cc_final: 0.8103 (mm-40) REVERT: N 278 ARG cc_start: 0.8353 (OUTLIER) cc_final: 0.7745 (tpp-160) REVERT: N 282 GLU cc_start: 0.7729 (mt-10) cc_final: 0.7462 (mt-10) REVERT: N 323 ARG cc_start: 0.7669 (ttt90) cc_final: 0.7448 (ttt90) REVERT: N 326 CYS cc_start: 0.8353 (t) cc_final: 0.8104 (t) REVERT: N 334 ARG cc_start: 0.7705 (ptp90) cc_final: 0.7461 (ttp80) REVERT: N 349 ARG cc_start: 0.8559 (OUTLIER) cc_final: 0.7962 (ttm-80) REVERT: N 350 ASP cc_start: 0.7804 (p0) cc_final: 0.7545 (p0) REVERT: N 369 ASP cc_start: 0.7392 (p0) cc_final: 0.7024 (p0) REVERT: N 370 GLN cc_start: 0.7933 (mm-40) cc_final: 0.7706 (mm-40) REVERT: N 415 VAL cc_start: 0.8262 (p) cc_final: 0.7966 (t) REVERT: N 417 LEU cc_start: 0.8687 (tp) cc_final: 0.8471 (tp) REVERT: N 418 GLU cc_start: 0.7629 (tm-30) cc_final: 0.7248 (tm-30) REVERT: N 419 VAL cc_start: 0.8304 (t) cc_final: 0.7593 (t) REVERT: N 433 ASP cc_start: 0.7669 (p0) cc_final: 0.7394 (p0) REVERT: N 436 ARG cc_start: 0.8182 (mtp85) cc_final: 0.7967 (mtp-110) REVERT: N 478 GLU cc_start: 0.7613 (tp30) cc_final: 0.7201 (tp30) REVERT: N 503 SER cc_start: 0.7448 (m) cc_final: 0.7172 (p) REVERT: N 504 LEU cc_start: 0.7606 (mt) cc_final: 0.7300 (mt) REVERT: N 540 ARG cc_start: 0.6717 (OUTLIER) cc_final: 0.6267 (pmt-80) REVERT: N 562 LYS cc_start: 0.8028 (mtmt) cc_final: 0.7456 (mtmt) REVERT: N 563 ASP cc_start: 0.7980 (t70) cc_final: 0.7678 (t0) REVERT: N 576 GLU cc_start: 0.6665 (OUTLIER) cc_final: 0.6314 (pp20) REVERT: N 696 MET cc_start: 0.8469 (tpp) cc_final: 0.8134 (tpp) REVERT: I 12 ARG cc_start: 0.7890 (ttp80) cc_final: 0.7665 (mtp85) REVERT: I 76 ASP cc_start: 0.7725 (p0) cc_final: 0.7482 (p0) REVERT: I 97 LYS cc_start: 0.8144 (mtpt) cc_final: 0.7901 (mtpt) REVERT: I 111 SER cc_start: 0.8162 (m) cc_final: 0.7890 (p) REVERT: I 118 VAL cc_start: 0.8525 (m) cc_final: 0.8321 (t) REVERT: I 158 GLU cc_start: 0.6916 (pp20) cc_final: 0.6336 (tm-30) REVERT: I 170 ASP cc_start: 0.7550 (t0) cc_final: 0.7217 (t0) REVERT: I 192 MET cc_start: 0.7935 (OUTLIER) cc_final: 0.7036 (mtp) REVERT: I 213 ASP cc_start: 0.7309 (t70) cc_final: 0.7019 (t70) REVERT: I 215 LYS cc_start: 0.8471 (mttp) cc_final: 0.8146 (mttm) REVERT: I 220 VAL cc_start: 0.8550 (p) cc_final: 0.8172 (m) REVERT: I 233 TYR cc_start: 0.8194 (t80) cc_final: 0.7522 (t80) REVERT: I 298 THR cc_start: 0.8346 (t) cc_final: 0.8080 (p) REVERT: I 420 TRP cc_start: 0.8534 (t60) cc_final: 0.8285 (t60) REVERT: I 425 MET cc_start: 0.7748 (mtm) cc_final: 0.7440 (mtm) REVERT: I 440 MET cc_start: 0.7471 (mmm) cc_final: 0.7147 (tpp) REVERT: I 444 ASP cc_start: 0.7376 (p0) cc_final: 0.7167 (p0) REVERT: I 450 GLU cc_start: 0.7497 (OUTLIER) cc_final: 0.7285 (pt0) REVERT: I 480 LYS cc_start: 0.8077 (mtmm) cc_final: 0.7766 (mtmm) REVERT: I 493 GLU cc_start: 0.7403 (pm20) cc_final: 0.7131 (pm20) REVERT: I 538 GLN cc_start: 0.8146 (pp30) cc_final: 0.7718 (tm-30) REVERT: I 556 LEU cc_start: 0.8716 (mt) cc_final: 0.8496 (mt) REVERT: I 557 TYR cc_start: 0.7552 (p90) cc_final: 0.7317 (p90) REVERT: I 561 ARG cc_start: 0.7570 (mtm180) cc_final: 0.7099 (mtt180) REVERT: I 615 LEU cc_start: 0.7762 (OUTLIER) cc_final: 0.7327 (tp) REVERT: I 666 LEU cc_start: 0.8431 (tp) cc_final: 0.7969 (tt) REVERT: I 685 PHE cc_start: 0.7038 (t80) cc_final: 0.6716 (t80) REVERT: I 690 SER cc_start: 0.8509 (m) cc_final: 0.8125 (p) REVERT: I 709 LYS cc_start: 0.8309 (ttpt) cc_final: 0.8010 (ttpt) REVERT: I 717 MET cc_start: 0.4324 (OUTLIER) cc_final: 0.4022 (tmm) REVERT: I 729 LYS cc_start: 0.8435 (mptt) cc_final: 0.8122 (mmtp) REVERT: I 742 ARG cc_start: 0.7896 (ttm170) cc_final: 0.7570 (ttm170) REVERT: I 745 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7583 (mt-10) REVERT: O 75 LEU cc_start: 0.8042 (tp) cc_final: 0.7829 (tp) REVERT: O 109 GLU cc_start: 0.7253 (mm-30) cc_final: 0.6945 (mm-30) REVERT: O 114 ASP cc_start: 0.7546 (m-30) cc_final: 0.7331 (m-30) REVERT: O 144 SER cc_start: 0.8698 (m) cc_final: 0.8495 (p) REVERT: O 239 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7527 (mm-30) REVERT: O 249 ASP cc_start: 0.7681 (t0) cc_final: 0.7398 (t0) REVERT: O 252 GLU cc_start: 0.8260 (mp0) cc_final: 0.7931 (mp0) REVERT: O 326 GLU cc_start: 0.7905 (pt0) cc_final: 0.7547 (pt0) REVERT: O 334 SER cc_start: 0.8134 (m) cc_final: 0.7756 (t) REVERT: O 387 GLN cc_start: 0.8568 (tt0) cc_final: 0.8337 (tt0) REVERT: O 396 ASN cc_start: 0.7726 (m-40) cc_final: 0.7221 (m-40) REVERT: O 400 ASP cc_start: 0.7158 (m-30) cc_final: 0.6911 (m-30) REVERT: O 415 SER cc_start: 0.8285 (p) cc_final: 0.8077 (t) REVERT: O 508 MET cc_start: 0.8933 (mtt) cc_final: 0.8614 (mtp) REVERT: O 518 ARG cc_start: 0.8493 (OUTLIER) cc_final: 0.8129 (ttt180) REVERT: S 414 HIS cc_start: 0.5411 (OUTLIER) cc_final: 0.4942 (p90) REVERT: K 8 LYS cc_start: 0.8240 (ttmt) cc_final: 0.8008 (ttmt) REVERT: K 179 GLN cc_start: 0.8168 (tp40) cc_final: 0.7866 (tp40) REVERT: K 193 LEU cc_start: 0.8216 (mp) cc_final: 0.7950 (mp) REVERT: K 384 SER cc_start: 0.8061 (p) cc_final: 0.7851 (t) REVERT: K 420 THR cc_start: 0.8547 (m) cc_final: 0.8307 (p) REVERT: M 2 ASP cc_start: 0.7985 (t0) cc_final: 0.7730 (t0) REVERT: M 66 HIS cc_start: 0.8187 (t70) cc_final: 0.7947 (t70) REVERT: J 136 GLU cc_start: 0.6905 (OUTLIER) cc_final: 0.6609 (mp0) REVERT: J 474 LEU cc_start: 0.8623 (tp) cc_final: 0.8374 (tt) REVERT: J 483 GLU cc_start: 0.7402 (tp30) cc_final: 0.6836 (tp30) REVERT: J 615 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7336 (mm-30) REVERT: J 655 GLU cc_start: 0.7397 (tm-30) cc_final: 0.7051 (tp30) REVERT: J 705 CYS cc_start: 0.7431 (p) cc_final: 0.7220 (p) REVERT: J 709 ARG cc_start: 0.7951 (OUTLIER) cc_final: 0.7095 (ttm-80) REVERT: J 724 GLN cc_start: 0.7895 (tp-100) cc_final: 0.7625 (tm-30) REVERT: J 748 LYS cc_start: 0.8398 (ttpp) cc_final: 0.8145 (ttmm) REVERT: J 753 THR cc_start: 0.8469 (t) cc_final: 0.8244 (m) REVERT: P 39 GLU cc_start: 0.7491 (mp0) cc_final: 0.7189 (mp0) REVERT: P 98 ASN cc_start: 0.8122 (m-40) cc_final: 0.7879 (m-40) REVERT: P 123 HIS cc_start: 0.8410 (t-90) cc_final: 0.8075 (t70) REVERT: P 127 LYS cc_start: 0.8545 (mtpp) cc_final: 0.8279 (mtpp) REVERT: P 129 ASP cc_start: 0.7359 (t0) cc_final: 0.7079 (t0) REVERT: P 452 PHE cc_start: 0.7887 (t80) cc_final: 0.7647 (t80) REVERT: P 468 GLU cc_start: 0.7744 (mp0) cc_final: 0.7390 (mp0) REVERT: P 507 ARG cc_start: 0.8199 (ttt-90) cc_final: 0.7889 (ttt-90) REVERT: P 511 GLU cc_start: 0.7832 (mm-30) cc_final: 0.7462 (mm-30) REVERT: P 548 LYS cc_start: 0.8054 (mttt) cc_final: 0.7848 (mtmt) REVERT: P 610 GLU cc_start: 0.8184 (mm-30) cc_final: 0.7950 (mm-30) REVERT: P 650 LYS cc_start: 0.8392 (mtmt) cc_final: 0.7994 (mtmm) REVERT: P 730 LYS cc_start: 0.8595 (tttt) cc_final: 0.8307 (tttp) REVERT: P 735 LYS cc_start: 0.8522 (mttt) cc_final: 0.8273 (mttt) REVERT: P 748 LYS cc_start: 0.8252 (tmtt) cc_final: 0.7905 (ttpp) REVERT: P 758 MET cc_start: 0.7053 (OUTLIER) cc_final: 0.6719 (tpp) REVERT: Q 12 GLN cc_start: 0.7973 (tm-30) cc_final: 0.7539 (tm-30) REVERT: Q 34 ARG cc_start: 0.8333 (tpp-160) cc_final: 0.8121 (mmt90) REVERT: Q 39 ASP cc_start: 0.7348 (OUTLIER) cc_final: 0.7132 (p0) REVERT: Q 128 ILE cc_start: 0.8159 (tp) cc_final: 0.7798 (tp) REVERT: Q 179 GLN cc_start: 0.8353 (tp40) cc_final: 0.8013 (tp40) REVERT: Q 195 ASN cc_start: 0.8127 (t0) cc_final: 0.7793 (t0) REVERT: Q 196 GLU cc_start: 0.8071 (mm-30) cc_final: 0.7748 (mm-30) REVERT: Q 283 GLU cc_start: 0.7939 (tt0) cc_final: 0.7668 (tt0) REVERT: Q 318 HIS cc_start: 0.8438 (m170) cc_final: 0.8212 (m-70) REVERT: Q 377 GLU cc_start: 0.8494 (mm-30) cc_final: 0.7997 (mp0) REVERT: Q 395 LEU cc_start: 0.8737 (OUTLIER) cc_final: 0.8459 (tt) REVERT: Q 423 LYS cc_start: 0.8305 (tptt) cc_final: 0.7524 (tptp) REVERT: Q 427 ASP cc_start: 0.7825 (m-30) cc_final: 0.7423 (m-30) REVERT: Q 466 ASP cc_start: 0.8155 (t70) cc_final: 0.7946 (t0) REVERT: Q 512 ASP cc_start: 0.7512 (t70) cc_final: 0.7261 (t70) REVERT: Y 44 MET cc_start: 0.8249 (mtm) cc_final: 0.8020 (mtm) REVERT: Y 78 GLN cc_start: 0.8411 (pt0) cc_final: 0.8194 (pt0) REVERT: Y 102 MET cc_start: 0.8316 (mtp) cc_final: 0.8091 (mtp) REVERT: Y 135 GLU cc_start: 0.7913 (pp20) cc_final: 0.7644 (pp20) REVERT: Y 136 ILE cc_start: 0.9178 (OUTLIER) cc_final: 0.8943 (pt) REVERT: Y 173 MET cc_start: 0.7254 (OUTLIER) cc_final: 0.7031 (tpp) REVERT: Y 212 LEU cc_start: 0.8687 (mm) cc_final: 0.8474 (mm) REVERT: Y 232 ASN cc_start: 0.8306 (t0) cc_final: 0.7951 (t0) REVERT: Y 283 ARG cc_start: 0.7900 (mtt180) cc_final: 0.7552 (mtt180) REVERT: Y 301 ASP cc_start: 0.7227 (t0) cc_final: 0.7024 (t0) REVERT: Y 308 MET cc_start: 0.8270 (mmp) cc_final: 0.7555 (mmm) REVERT: Y 336 ASP cc_start: 0.8373 (t70) cc_final: 0.7947 (t0) REVERT: Y 370 SER cc_start: 0.8234 (m) cc_final: 0.7941 (t) REVERT: Y 384 ARG cc_start: 0.8066 (ptm-80) cc_final: 0.7753 (ptm-80) REVERT: Y 398 GLU cc_start: 0.6944 (tm-30) cc_final: 0.6267 (tm-30) REVERT: Y 418 LEU cc_start: 0.8128 (mm) cc_final: 0.7726 (mt) REVERT: Y 447 LEU cc_start: 0.8550 (OUTLIER) cc_final: 0.7770 (tt) REVERT: Y 451 CYS cc_start: 0.8102 (m) cc_final: 0.7810 (m) REVERT: Y 462 LYS cc_start: 0.8121 (tmmt) cc_final: 0.7624 (tmmt) REVERT: Y 463 THR cc_start: 0.8107 (t) cc_final: 0.7319 (p) REVERT: Y 484 GLU cc_start: 0.7943 (tp30) cc_final: 0.7542 (tp30) REVERT: Y 491 LYS cc_start: 0.7940 (ttmm) cc_final: 0.7410 (ttmm) REVERT: Y 494 ASP cc_start: 0.7537 (p0) cc_final: 0.7069 (p0) REVERT: U 96 VAL cc_start: 0.8498 (t) cc_final: 0.8287 (m) REVERT: U 107 HIS cc_start: 0.8209 (t-90) cc_final: 0.7929 (t70) REVERT: U 129 LYS cc_start: 0.8021 (ttmm) cc_final: 0.7764 (tppt) REVERT: U 130 LYS cc_start: 0.8505 (ttpp) cc_final: 0.8141 (ttmm) REVERT: U 153 GLU cc_start: 0.7645 (mt-10) cc_final: 0.7413 (mm-30) REVERT: U 252 GLN cc_start: 0.8202 (tp-100) cc_final: 0.7444 (tp-100) REVERT: U 253 ASN cc_start: 0.8528 (t0) cc_final: 0.8186 (t0) REVERT: U 256 ASP cc_start: 0.7745 (m-30) cc_final: 0.7371 (m-30) REVERT: U 268 GLN cc_start: 0.8365 (mm-40) cc_final: 0.8139 (mm-40) REVERT: U 288 GLU cc_start: 0.7672 (tm-30) cc_final: 0.7290 (tm-30) REVERT: U 414 MET cc_start: 0.8343 (OUTLIER) cc_final: 0.8142 (mtt) REVERT: U 445 LYS cc_start: 0.8218 (OUTLIER) cc_final: 0.8011 (mtmm) REVERT: U 449 LEU cc_start: 0.8697 (mm) cc_final: 0.8450 (mm) REVERT: U 454 LYS cc_start: 0.8166 (mtpt) cc_final: 0.7899 (mtpt) REVERT: U 460 TYR cc_start: 0.8209 (t80) cc_final: 0.7943 (t80) REVERT: U 468 MET cc_start: 0.7812 (mmm) cc_final: 0.7526 (mmm) REVERT: V 84 MET cc_start: 0.8436 (tpp) cc_final: 0.7847 (tpt) REVERT: V 101 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.8394 (ttt180) REVERT: V 138 LEU cc_start: 0.8714 (OUTLIER) cc_final: 0.8466 (tp) REVERT: V 155 ARG cc_start: 0.8377 (tmm-80) cc_final: 0.8089 (ttt-90) REVERT: V 161 LYS cc_start: 0.8372 (OUTLIER) cc_final: 0.8114 (mttp) REVERT: V 220 LYS cc_start: 0.7957 (mttp) cc_final: 0.7616 (mttp) REVERT: V 261 LYS cc_start: 0.8537 (mtmt) cc_final: 0.8298 (mtmm) REVERT: V 417 TYR cc_start: 0.8135 (OUTLIER) cc_final: 0.7164 (m-80) REVERT: V 441 GLU cc_start: 0.7856 (mm-30) cc_final: 0.7631 (mm-30) REVERT: V 451 GLU cc_start: 0.8093 (mp0) cc_final: 0.7613 (mp0) REVERT: Z 63 MET cc_start: 0.8376 (ttm) cc_final: 0.8146 (ttp) REVERT: Z 85 ASP cc_start: 0.7593 (p0) cc_final: 0.7273 (p0) REVERT: Z 99 LYS cc_start: 0.8549 (mmtp) cc_final: 0.7650 (mmtp) REVERT: Z 141 LYS cc_start: 0.7536 (mttt) cc_final: 0.7328 (mtpt) REVERT: Z 166 GLN cc_start: 0.8134 (mp10) cc_final: 0.7334 (mp10) REVERT: Z 184 GLN cc_start: 0.7886 (mt0) cc_final: 0.7565 (mt0) REVERT: Z 222 MET cc_start: 0.7594 (tpp) cc_final: 0.7171 (tpp) REVERT: Z 224 MET cc_start: 0.6910 (mmp) cc_final: 0.6693 (mmp) REVERT: Z 241 LYS cc_start: 0.8290 (mmpt) cc_final: 0.7996 (mmpt) REVERT: Z 286 ASP cc_start: 0.7590 (p0) cc_final: 0.7207 (p0) REVERT: Z 330 ARG cc_start: 0.8017 (ttm-80) cc_final: 0.7721 (mpt-90) REVERT: Z 357 ARG cc_start: 0.6782 (ttp-110) cc_final: 0.6357 (ttm110) REVERT: Z 364 LYS cc_start: 0.8408 (tptm) cc_final: 0.8034 (tptm) REVERT: Z 366 ILE cc_start: 0.8501 (tp) cc_final: 0.8019 (tp) REVERT: Z 374 GLN cc_start: 0.7809 (tp40) cc_final: 0.7361 (tp40) REVERT: Z 376 LEU cc_start: 0.8314 (tp) cc_final: 0.7937 (tp) REVERT: Z 391 GLU cc_start: 0.7417 (mt-10) cc_final: 0.7112 (mt-10) REVERT: Z 393 ILE cc_start: 0.7617 (tp) cc_final: 0.7309 (tp) REVERT: Z 424 ARG cc_start: 0.8274 (tpt90) cc_final: 0.8039 (tpt90) REVERT: R 7 ARG cc_start: 0.7521 (ttm110) cc_final: 0.6614 (ttm110) REVERT: R 225 LEU cc_start: 0.2102 (OUTLIER) cc_final: 0.1832 (tt) REVERT: C 28 MET cc_start: 0.6644 (mmm) cc_final: 0.6165 (mmm) outliers start: 258 outliers final: 107 residues processed: 2085 average time/residue: 1.5768 time to fit residues: 4269.8092 Evaluate side-chains 2068 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 1930 time to evaluate : 5.931 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 176 ILE Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 416 THR Chi-restraints excluded: chain A residue 474 ILE Chi-restraints excluded: chain A residue 614 THR Chi-restraints excluded: chain A residue 708 GLU Chi-restraints excluded: chain A residue 730 LEU Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 888 VAL Chi-restraints excluded: chain A residue 1018 ASP Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1318 ASP Chi-restraints excluded: chain A residue 1361 ASP Chi-restraints excluded: chain A residue 1480 GLU Chi-restraints excluded: chain A residue 1647 THR Chi-restraints excluded: chain A residue 1666 ILE Chi-restraints excluded: chain A residue 1726 ARG Chi-restraints excluded: chain A residue 1819 GLU Chi-restraints excluded: chain A residue 1822 SER Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1929 LEU Chi-restraints excluded: chain N residue 106 GLN Chi-restraints excluded: chain N residue 172 MET Chi-restraints excluded: chain N residue 227 ASP Chi-restraints excluded: chain N residue 278 ARG Chi-restraints excluded: chain N residue 349 ARG Chi-restraints excluded: chain N residue 391 VAL Chi-restraints excluded: chain N residue 394 CYS Chi-restraints excluded: chain N residue 434 THR Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 564 MET Chi-restraints excluded: chain N residue 573 ASN Chi-restraints excluded: chain N residue 576 GLU Chi-restraints excluded: chain N residue 687 MET Chi-restraints excluded: chain I residue 24 ILE Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 162 ASP Chi-restraints excluded: chain I residue 192 MET Chi-restraints excluded: chain I residue 375 LYS Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 419 ARG Chi-restraints excluded: chain I residue 450 GLU Chi-restraints excluded: chain I residue 615 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 717 MET Chi-restraints excluded: chain I residue 741 VAL Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 218 GLN Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 518 ARG Chi-restraints excluded: chain O residue 533 THR Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 593 ARG Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 732 ARG Chi-restraints excluded: chain O residue 752 ILE Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 201 LEU Chi-restraints excluded: chain K residue 351 ASP Chi-restraints excluded: chain K residue 415 ASN Chi-restraints excluded: chain K residue 525 MET Chi-restraints excluded: chain K residue 527 ILE Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 23 ASP Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 104 ASP Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 135 SER Chi-restraints excluded: chain J residue 136 GLU Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 629 ARG Chi-restraints excluded: chain J residue 664 ILE Chi-restraints excluded: chain J residue 675 ILE Chi-restraints excluded: chain J residue 689 LEU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 104 ASP Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 584 ASP Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 727 GLU Chi-restraints excluded: chain P residue 758 MET Chi-restraints excluded: chain Q residue 39 ASP Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 185 LEU Chi-restraints excluded: chain Q residue 193 LEU Chi-restraints excluded: chain Q residue 311 MET Chi-restraints excluded: chain Q residue 395 LEU Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 136 ILE Chi-restraints excluded: chain Y residue 168 THR Chi-restraints excluded: chain Y residue 173 MET Chi-restraints excluded: chain Y residue 209 LEU Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 391 GLU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 447 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 554 LYS Chi-restraints excluded: chain U residue 27 SER Chi-restraints excluded: chain U residue 112 LYS Chi-restraints excluded: chain U residue 215 ASP Chi-restraints excluded: chain U residue 297 ILE Chi-restraints excluded: chain U residue 408 THR Chi-restraints excluded: chain U residue 414 MET Chi-restraints excluded: chain U residue 444 GLU Chi-restraints excluded: chain U residue 445 LYS Chi-restraints excluded: chain U residue 462 VAL Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain V residue 79 GLU Chi-restraints excluded: chain V residue 101 ARG Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 161 LYS Chi-restraints excluded: chain V residue 281 LYS Chi-restraints excluded: chain V residue 325 GLU Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 445 LYS Chi-restraints excluded: chain Z residue 165 ARG Chi-restraints excluded: chain Z residue 276 SER Chi-restraints excluded: chain Z residue 308 MET Chi-restraints excluded: chain Z residue 482 LYS Chi-restraints excluded: chain R residue 200 VAL Chi-restraints excluded: chain R residue 205 LEU Chi-restraints excluded: chain R residue 225 LEU Chi-restraints excluded: chain R residue 382 ILE Chi-restraints excluded: chain R residue 436 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 884 random chunks: chunk 794 optimal weight: 3.9990 chunk 604 optimal weight: 0.5980 chunk 417 optimal weight: 0.9990 chunk 89 optimal weight: 0.8980 chunk 383 optimal weight: 0.5980 chunk 540 optimal weight: 0.8980 chunk 807 optimal weight: 8.9990 chunk 854 optimal weight: 30.0000 chunk 421 optimal weight: 2.9990 chunk 764 optimal weight: 1.9990 chunk 230 optimal weight: 8.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 147 ASN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 155 GLN A 449 GLN A 718 ASN A 936 ASN A1035 GLN A1115 ASN A1182 ASN A1481 ASN ** A1503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 25 ASN ** N 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 374 GLN I 496 GLN I 503 ASN O 62 GLN ** O 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 631 GLN S 414 HIS K 20 GLN K 88 GLN K 179 GLN K 213 ASN ** K 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 494 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 702 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 207 ASN Q 382 ASN Q 393 GLN ** Y 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 390 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 236 HIS U 249 GLN U 448 GLN V 242 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN Z 105 GLN Z 151 GLN R 97 ASN R 118 GLN R 158 GLN ** R 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7684 moved from start: 0.2050 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 72969 Z= 0.205 Angle : 0.576 14.341 98762 Z= 0.291 Chirality : 0.041 0.239 10992 Planarity : 0.004 0.055 12596 Dihedral : 4.631 95.485 9733 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 10.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.33 % Favored : 96.67 % Rotamer: Outliers : 3.66 % Allowed : 17.48 % Favored : 78.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.46 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.09), residues: 8827 helix: 1.02 (0.07), residues: 5563 sheet: -0.31 (0.21), residues: 571 loop : -1.43 (0.11), residues: 2693 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP N 232 HIS 0.010 0.001 HIS U 321 PHE 0.030 0.001 PHE Q 164 TYR 0.022 0.001 TYR U 403 ARG 0.010 0.000 ARG I 664 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2276 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 285 poor density : 1991 time to evaluate : 5.889 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: L 150 ASP cc_start: 0.7682 (m-30) cc_final: 0.7260 (m-30) REVERT: L 183 SER cc_start: 0.8321 (p) cc_final: 0.8093 (m) REVERT: A 99 MET cc_start: 0.8217 (mtm) cc_final: 0.7949 (mtp) REVERT: A 183 THR cc_start: 0.8397 (OUTLIER) cc_final: 0.8166 (p) REVERT: A 406 GLU cc_start: 0.7951 (mm-30) cc_final: 0.7583 (mm-30) REVERT: A 416 THR cc_start: 0.8586 (OUTLIER) cc_final: 0.8358 (p) REVERT: A 446 VAL cc_start: 0.8320 (t) cc_final: 0.8051 (m) REVERT: A 447 GLU cc_start: 0.7677 (tt0) cc_final: 0.7428 (tt0) REVERT: A 455 VAL cc_start: 0.8768 (p) cc_final: 0.8523 (p) REVERT: A 459 GLU cc_start: 0.7456 (pp20) cc_final: 0.6979 (pp20) REVERT: A 639 VAL cc_start: 0.8865 (t) cc_final: 0.8644 (t) REVERT: A 640 LYS cc_start: 0.8366 (OUTLIER) cc_final: 0.8017 (tppp) REVERT: A 671 ASN cc_start: 0.8208 (t0) cc_final: 0.7921 (t0) REVERT: A 711 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8630 (mm) REVERT: A 715 TYR cc_start: 0.7909 (t80) cc_final: 0.7603 (t80) REVERT: A 757 THR cc_start: 0.7992 (p) cc_final: 0.7717 (m) REVERT: A 788 GLU cc_start: 0.7758 (mp0) cc_final: 0.7424 (mp0) REVERT: A 972 GLU cc_start: 0.7821 (tm-30) cc_final: 0.7542 (tm-30) REVERT: A 1026 LEU cc_start: 0.8710 (OUTLIER) cc_final: 0.8484 (mm) REVERT: A 1030 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7623 (mt-10) REVERT: A 1065 GLU cc_start: 0.7551 (mm-30) cc_final: 0.7236 (mt-10) REVERT: A 1199 LYS cc_start: 0.8106 (ptmt) cc_final: 0.7724 (ptmt) REVERT: A 1311 SER cc_start: 0.8452 (m) cc_final: 0.8199 (p) REVERT: A 1393 MET cc_start: 0.8588 (tpt) cc_final: 0.8370 (tpt) REVERT: A 1432 GLN cc_start: 0.7539 (tp40) cc_final: 0.6778 (tp-100) REVERT: A 1436 GLU cc_start: 0.7137 (mt-10) cc_final: 0.6576 (mt-10) REVERT: A 1455 GLU cc_start: 0.7089 (tt0) cc_final: 0.6775 (pt0) REVERT: A 1480 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7591 (mt-10) REVERT: A 1635 GLU cc_start: 0.7549 (tm-30) cc_final: 0.7222 (tm-30) REVERT: A 1647 THR cc_start: 0.8508 (OUTLIER) cc_final: 0.8241 (p) REVERT: A 1693 LYS cc_start: 0.8265 (mtmm) cc_final: 0.7985 (mtpp) REVERT: A 1713 MET cc_start: 0.7658 (ptp) cc_final: 0.7401 (ptp) REVERT: A 1734 LYS cc_start: 0.8747 (mttm) cc_final: 0.8400 (mtpp) REVERT: A 1777 GLU cc_start: 0.7788 (tm-30) cc_final: 0.7378 (tm-30) REVERT: A 1819 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7764 (mt-10) REVERT: A 1842 SER cc_start: 0.8814 (p) cc_final: 0.8429 (m) REVERT: A 1843 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7604 (mt-10) REVERT: A 1850 CYS cc_start: 0.8115 (OUTLIER) cc_final: 0.7765 (m) REVERT: A 1853 ASP cc_start: 0.7527 (m-30) cc_final: 0.7289 (m-30) REVERT: A 1858 GLN cc_start: 0.7971 (tm-30) cc_final: 0.7744 (tm-30) REVERT: A 1867 CYS cc_start: 0.7941 (m) cc_final: 0.7635 (t) REVERT: A 1881 GLN cc_start: 0.8234 (mm-40) cc_final: 0.7796 (mp10) REVERT: A 1930 ARG cc_start: 0.8343 (mpt180) cc_final: 0.7577 (mpt180) REVERT: N 109 LEU cc_start: 0.8593 (tt) cc_final: 0.7912 (tp) REVERT: N 113 ASP cc_start: 0.7322 (m-30) cc_final: 0.6930 (m-30) REVERT: N 126 LEU cc_start: 0.7757 (mp) cc_final: 0.6638 (mm) REVERT: N 130 GLU cc_start: 0.7385 (OUTLIER) cc_final: 0.6985 (mp0) REVERT: N 179 CYS cc_start: 0.8238 (p) cc_final: 0.7957 (t) REVERT: N 212 TYR cc_start: 0.7830 (t80) cc_final: 0.7478 (t80) REVERT: N 214 ARG cc_start: 0.8182 (mtt-85) cc_final: 0.7882 (mmt-90) REVERT: N 242 GLN cc_start: 0.8391 (mm-40) cc_final: 0.8079 (mm-40) REVERT: N 282 GLU cc_start: 0.7683 (mt-10) cc_final: 0.7400 (mt-10) REVERT: N 323 ARG cc_start: 0.7651 (ttt90) cc_final: 0.7412 (ttt90) REVERT: N 349 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.7990 (ttm-80) REVERT: N 350 ASP cc_start: 0.7774 (p0) cc_final: 0.7457 (p0) REVERT: N 369 ASP cc_start: 0.7386 (p0) cc_final: 0.7022 (p0) REVERT: N 370 GLN cc_start: 0.7981 (mm-40) cc_final: 0.7699 (mm-40) REVERT: N 415 VAL cc_start: 0.8278 (p) cc_final: 0.8037 (t) REVERT: N 417 LEU cc_start: 0.8704 (tp) cc_final: 0.8480 (tp) REVERT: N 418 GLU cc_start: 0.7608 (tm-30) cc_final: 0.7210 (tm-30) REVERT: N 419 VAL cc_start: 0.8285 (t) cc_final: 0.7586 (t) REVERT: N 433 ASP cc_start: 0.7722 (p0) cc_final: 0.7486 (p0) REVERT: N 478 GLU cc_start: 0.7604 (tp30) cc_final: 0.7112 (tp30) REVERT: N 504 LEU cc_start: 0.7587 (mt) cc_final: 0.7349 (mt) REVERT: N 540 ARG cc_start: 0.6696 (OUTLIER) cc_final: 0.6239 (pmt-80) REVERT: N 563 ASP cc_start: 0.7772 (t70) cc_final: 0.7473 (t0) REVERT: N 576 GLU cc_start: 0.6600 (OUTLIER) cc_final: 0.6230 (pp20) REVERT: N 696 MET cc_start: 0.8527 (tpp) cc_final: 0.8151 (tpp) REVERT: I 12 ARG cc_start: 0.7886 (ttp80) cc_final: 0.7573 (mtp85) REVERT: I 16 GLU cc_start: 0.7460 (tt0) cc_final: 0.7199 (tt0) REVERT: I 76 ASP cc_start: 0.7649 (p0) cc_final: 0.7392 (p0) REVERT: I 97 LYS cc_start: 0.8113 (mtpt) cc_final: 0.7893 (mtpt) REVERT: I 111 SER cc_start: 0.8152 (m) cc_final: 0.7904 (p) REVERT: I 167 LEU cc_start: 0.8258 (OUTLIER) cc_final: 0.7962 (tt) REVERT: I 170 ASP cc_start: 0.7538 (t0) cc_final: 0.7184 (t0) REVERT: I 192 MET cc_start: 0.7895 (OUTLIER) cc_final: 0.7093 (mtp) REVERT: I 213 ASP cc_start: 0.7316 (t70) cc_final: 0.7019 (t70) REVERT: I 215 LYS cc_start: 0.8474 (mttp) cc_final: 0.8177 (mttm) REVERT: I 220 VAL cc_start: 0.8586 (p) cc_final: 0.8192 (m) REVERT: I 298 THR cc_start: 0.8375 (t) cc_final: 0.8105 (p) REVERT: I 420 TRP cc_start: 0.8556 (t60) cc_final: 0.8302 (t60) REVERT: I 425 MET cc_start: 0.7743 (mtm) cc_final: 0.7448 (mtm) REVERT: I 440 MET cc_start: 0.7438 (mmm) cc_final: 0.7168 (tpp) REVERT: I 444 ASP cc_start: 0.7415 (p0) cc_final: 0.7214 (p0) REVERT: I 450 GLU cc_start: 0.7454 (OUTLIER) cc_final: 0.7109 (pt0) REVERT: I 480 LYS cc_start: 0.8077 (mtmm) cc_final: 0.7759 (mtmm) REVERT: I 493 GLU cc_start: 0.7366 (pm20) cc_final: 0.7097 (pm20) REVERT: I 498 TYR cc_start: 0.8438 (m-80) cc_final: 0.7966 (m-80) REVERT: I 538 GLN cc_start: 0.8144 (pp30) cc_final: 0.7733 (tm-30) REVERT: I 561 ARG cc_start: 0.7453 (mtm180) cc_final: 0.7071 (mtt180) REVERT: I 666 LEU cc_start: 0.8448 (tp) cc_final: 0.7826 (tt) REVERT: I 685 PHE cc_start: 0.7196 (t80) cc_final: 0.6806 (t80) REVERT: I 690 SER cc_start: 0.8530 (m) cc_final: 0.8109 (p) REVERT: I 705 MET cc_start: 0.7346 (mpp) cc_final: 0.6998 (mpp) REVERT: I 709 LYS cc_start: 0.8302 (ttpt) cc_final: 0.7976 (ttpt) REVERT: I 717 MET cc_start: 0.4261 (OUTLIER) cc_final: 0.4004 (tmm) REVERT: I 729 LYS cc_start: 0.8432 (mptt) cc_final: 0.8137 (mmtp) REVERT: I 742 ARG cc_start: 0.7836 (ttm170) cc_final: 0.7392 (ttm170) REVERT: O 109 GLU cc_start: 0.7186 (mm-30) cc_final: 0.6898 (mm-30) REVERT: O 114 ASP cc_start: 0.7485 (m-30) cc_final: 0.7262 (m-30) REVERT: O 239 GLU cc_start: 0.7823 (mm-30) cc_final: 0.7512 (mm-30) REVERT: O 249 ASP cc_start: 0.7654 (t0) cc_final: 0.7390 (t0) REVERT: O 252 GLU cc_start: 0.8236 (mp0) cc_final: 0.7879 (mp0) REVERT: O 326 GLU cc_start: 0.7732 (pt0) cc_final: 0.7388 (pt0) REVERT: O 334 SER cc_start: 0.8048 (m) cc_final: 0.7672 (t) REVERT: O 387 GLN cc_start: 0.8574 (tt0) cc_final: 0.8342 (tt0) REVERT: O 400 ASP cc_start: 0.7122 (m-30) cc_final: 0.6828 (m-30) REVERT: O 508 MET cc_start: 0.8915 (mtt) cc_final: 0.8592 (mtp) REVERT: O 518 ARG cc_start: 0.8464 (OUTLIER) cc_final: 0.8094 (ttt180) REVERT: K 8 LYS cc_start: 0.8182 (ttmt) cc_final: 0.7945 (ttmt) REVERT: K 64 LYS cc_start: 0.8607 (mtpp) cc_final: 0.8393 (mtpp) REVERT: K 331 LYS cc_start: 0.8058 (pttt) cc_final: 0.7812 (ptmm) REVERT: K 384 SER cc_start: 0.8017 (p) cc_final: 0.7747 (t) REVERT: K 420 THR cc_start: 0.8498 (m) cc_final: 0.8273 (p) REVERT: K 430 GLU cc_start: 0.8070 (mm-30) cc_final: 0.7845 (tm-30) REVERT: M 66 HIS cc_start: 0.8168 (t70) cc_final: 0.7946 (t70) REVERT: H 85 LEU cc_start: 0.8599 (tp) cc_final: 0.8362 (mt) REVERT: J 14 GLN cc_start: 0.8548 (OUTLIER) cc_final: 0.8295 (mt0) REVERT: J 136 GLU cc_start: 0.6878 (OUTLIER) cc_final: 0.6632 (mp0) REVERT: J 462 LEU cc_start: 0.8264 (tp) cc_final: 0.8061 (tm) REVERT: J 474 LEU cc_start: 0.8542 (tp) cc_final: 0.8284 (tt) REVERT: J 565 ASN cc_start: 0.8313 (p0) cc_final: 0.7813 (p0) REVERT: J 610 GLU cc_start: 0.7237 (mm-30) cc_final: 0.6953 (mm-30) REVERT: J 615 GLU cc_start: 0.7714 (mm-30) cc_final: 0.7333 (mm-30) REVERT: J 655 GLU cc_start: 0.7344 (tm-30) cc_final: 0.6993 (tp30) REVERT: J 686 GLU cc_start: 0.7306 (tp30) cc_final: 0.7088 (tm-30) REVERT: J 705 CYS cc_start: 0.7409 (p) cc_final: 0.7205 (p) REVERT: J 709 ARG cc_start: 0.7915 (OUTLIER) cc_final: 0.7052 (ttm-80) REVERT: J 724 GLN cc_start: 0.7844 (tp-100) cc_final: 0.7580 (tm-30) REVERT: J 748 LYS cc_start: 0.8375 (ttpp) cc_final: 0.8141 (ttmm) REVERT: J 753 THR cc_start: 0.8368 (t) cc_final: 0.7879 (m) REVERT: P 62 LYS cc_start: 0.7965 (OUTLIER) cc_final: 0.7512 (mttm) REVERT: P 123 HIS cc_start: 0.8375 (t-90) cc_final: 0.8007 (t70) REVERT: P 127 LYS cc_start: 0.8538 (mtpp) cc_final: 0.8264 (mtpp) REVERT: P 129 ASP cc_start: 0.7318 (t0) cc_final: 0.7028 (t0) REVERT: P 150 SER cc_start: 0.8356 (OUTLIER) cc_final: 0.8023 (p) REVERT: P 452 PHE cc_start: 0.7866 (t80) cc_final: 0.7633 (t80) REVERT: P 468 GLU cc_start: 0.7755 (mp0) cc_final: 0.7422 (mp0) REVERT: P 486 ASN cc_start: 0.8370 (t0) cc_final: 0.8113 (m-40) REVERT: P 507 ARG cc_start: 0.8190 (ttt-90) cc_final: 0.7863 (ttt-90) REVERT: P 511 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7469 (mm-30) REVERT: P 610 GLU cc_start: 0.8168 (mm-30) cc_final: 0.7927 (mm-30) REVERT: P 651 PHE cc_start: 0.8743 (m-80) cc_final: 0.8518 (m-80) REVERT: P 730 LYS cc_start: 0.8566 (tttt) cc_final: 0.8284 (tttp) REVERT: P 735 LYS cc_start: 0.8450 (mttt) cc_final: 0.8213 (mttt) REVERT: P 748 LYS cc_start: 0.8105 (tmtt) cc_final: 0.7767 (ttpp) REVERT: Q 12 GLN cc_start: 0.8007 (tm-30) cc_final: 0.7565 (tm-30) REVERT: Q 39 ASP cc_start: 0.7356 (OUTLIER) cc_final: 0.7134 (p0) REVERT: Q 128 ILE cc_start: 0.8131 (tp) cc_final: 0.7812 (tp) REVERT: Q 179 GLN cc_start: 0.8331 (tp40) cc_final: 0.7826 (tp40) REVERT: Q 183 GLU cc_start: 0.7901 (mt-10) cc_final: 0.7503 (mt-10) REVERT: Q 195 ASN cc_start: 0.8020 (t0) cc_final: 0.7676 (t0) REVERT: Q 196 GLU cc_start: 0.8080 (mm-30) cc_final: 0.7799 (mm-30) REVERT: Q 283 GLU cc_start: 0.7888 (tt0) cc_final: 0.7651 (tt0) REVERT: Q 318 HIS cc_start: 0.8415 (m170) cc_final: 0.8199 (m-70) REVERT: Q 377 GLU cc_start: 0.8495 (mm-30) cc_final: 0.7815 (tp30) REVERT: Q 383 ASN cc_start: 0.7962 (t0) cc_final: 0.7748 (t0) REVERT: Q 384 SER cc_start: 0.8209 (p) cc_final: 0.8004 (t) REVERT: Q 395 LEU cc_start: 0.8670 (OUTLIER) cc_final: 0.8385 (tt) REVERT: Q 400 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7774 (mt-10) REVERT: Q 423 LYS cc_start: 0.8263 (tptt) cc_final: 0.7492 (tptp) REVERT: Q 427 ASP cc_start: 0.7775 (m-30) cc_final: 0.7369 (m-30) REVERT: Q 466 ASP cc_start: 0.8096 (t70) cc_final: 0.7878 (t0) REVERT: Y 44 MET cc_start: 0.8196 (mtm) cc_final: 0.7981 (mtm) REVERT: Y 78 GLN cc_start: 0.8389 (pt0) cc_final: 0.8141 (pt0) REVERT: Y 102 MET cc_start: 0.8271 (mtp) cc_final: 0.8028 (mtp) REVERT: Y 135 GLU cc_start: 0.7884 (pp20) cc_final: 0.7642 (pp20) REVERT: Y 136 ILE cc_start: 0.9175 (OUTLIER) cc_final: 0.8943 (pt) REVERT: Y 196 LEU cc_start: 0.8343 (tp) cc_final: 0.8138 (tp) REVERT: Y 232 ASN cc_start: 0.8297 (t0) cc_final: 0.7942 (t0) REVERT: Y 308 MET cc_start: 0.8272 (mmp) cc_final: 0.7190 (mmm) REVERT: Y 336 ASP cc_start: 0.8388 (t70) cc_final: 0.7962 (t0) REVERT: Y 370 SER cc_start: 0.8170 (m) cc_final: 0.7925 (t) REVERT: Y 384 ARG cc_start: 0.8039 (ptm-80) cc_final: 0.7786 (ptm-80) REVERT: Y 398 GLU cc_start: 0.6953 (tm-30) cc_final: 0.6139 (tm-30) REVERT: Y 402 LEU cc_start: 0.8288 (OUTLIER) cc_final: 0.7858 (mm) REVERT: Y 418 LEU cc_start: 0.8114 (mm) cc_final: 0.7731 (mt) REVERT: Y 447 LEU cc_start: 0.8523 (OUTLIER) cc_final: 0.7709 (tt) REVERT: Y 451 CYS cc_start: 0.8033 (m) cc_final: 0.7734 (m) REVERT: Y 462 LYS cc_start: 0.8121 (tmmt) cc_final: 0.7621 (tmmt) REVERT: Y 463 THR cc_start: 0.8113 (t) cc_final: 0.7318 (p) REVERT: Y 482 LYS cc_start: 0.8126 (ttmm) cc_final: 0.7741 (mtpp) REVERT: Y 484 GLU cc_start: 0.7935 (tp30) cc_final: 0.7524 (tp30) REVERT: Y 491 LYS cc_start: 0.7912 (ttmm) cc_final: 0.7596 (mtpm) REVERT: Y 531 GLN cc_start: 0.8123 (mm-40) cc_final: 0.7302 (mm110) REVERT: U 82 GLN cc_start: 0.8595 (tp40) cc_final: 0.8109 (tp40) REVERT: U 96 VAL cc_start: 0.8419 (t) cc_final: 0.8213 (m) REVERT: U 107 HIS cc_start: 0.8127 (t-90) cc_final: 0.7850 (t70) REVERT: U 129 LYS cc_start: 0.8029 (ttmm) cc_final: 0.7777 (tppt) REVERT: U 130 LYS cc_start: 0.8439 (ttpp) cc_final: 0.8128 (ttmm) REVERT: U 153 GLU cc_start: 0.7615 (mt-10) cc_final: 0.7399 (mm-30) REVERT: U 218 MET cc_start: 0.7913 (mtm) cc_final: 0.7668 (mtp) REVERT: U 245 GLU cc_start: 0.7141 (tp30) cc_final: 0.6886 (tp30) REVERT: U 252 GLN cc_start: 0.8226 (tp-100) cc_final: 0.7497 (tp-100) REVERT: U 253 ASN cc_start: 0.8512 (t0) cc_final: 0.8170 (t0) REVERT: U 256 ASP cc_start: 0.7733 (m-30) cc_final: 0.7311 (m-30) REVERT: U 288 GLU cc_start: 0.7677 (tm-30) cc_final: 0.7278 (tm-30) REVERT: U 333 THR cc_start: 0.8345 (OUTLIER) cc_final: 0.8056 (m) REVERT: U 445 LYS cc_start: 0.8200 (OUTLIER) cc_final: 0.7986 (mtmm) REVERT: U 449 LEU cc_start: 0.8699 (mm) cc_final: 0.8490 (mm) REVERT: U 454 LYS cc_start: 0.8121 (mtpt) cc_final: 0.7868 (mtpt) REVERT: U 460 TYR cc_start: 0.8227 (t80) cc_final: 0.7952 (t80) REVERT: U 468 MET cc_start: 0.7817 (mmm) cc_final: 0.7525 (mmm) REVERT: V 84 MET cc_start: 0.8404 (tpp) cc_final: 0.7849 (tpt) REVERT: V 101 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.8390 (ttt180) REVERT: V 138 LEU cc_start: 0.8640 (OUTLIER) cc_final: 0.8404 (tp) REVERT: V 155 ARG cc_start: 0.8381 (tmm-80) cc_final: 0.8070 (ttt-90) REVERT: V 160 LYS cc_start: 0.8617 (ttmt) cc_final: 0.8300 (mtpm) REVERT: V 161 LYS cc_start: 0.8341 (OUTLIER) cc_final: 0.8091 (mttp) REVERT: V 220 LYS cc_start: 0.7937 (mttp) cc_final: 0.7619 (mttp) REVERT: V 261 LYS cc_start: 0.8467 (mtmt) cc_final: 0.8205 (mtmm) REVERT: V 417 TYR cc_start: 0.8007 (OUTLIER) cc_final: 0.7252 (m-80) REVERT: V 435 MET cc_start: 0.8654 (OUTLIER) cc_final: 0.7780 (mmt) REVERT: V 441 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7599 (mm-30) REVERT: V 451 GLU cc_start: 0.7999 (mp0) cc_final: 0.7600 (mp0) REVERT: Z 63 MET cc_start: 0.8407 (ttm) cc_final: 0.8168 (ttp) REVERT: Z 85 ASP cc_start: 0.7591 (p0) cc_final: 0.7209 (p0) REVERT: Z 99 LYS cc_start: 0.8490 (mmtp) cc_final: 0.7921 (mmtp) REVERT: Z 222 MET cc_start: 0.7542 (tpp) cc_final: 0.7139 (tpp) REVERT: Z 233 LEU cc_start: 0.7618 (mt) cc_final: 0.7196 (tm) REVERT: Z 241 LYS cc_start: 0.8169 (mmpt) cc_final: 0.7882 (mmpt) REVERT: Z 286 ASP cc_start: 0.7576 (p0) cc_final: 0.7225 (p0) REVERT: Z 306 LYS cc_start: 0.8280 (tttt) cc_final: 0.8080 (mtpp) REVERT: Z 364 LYS cc_start: 0.8304 (tptm) cc_final: 0.7983 (tptm) REVERT: Z 366 ILE cc_start: 0.8431 (tp) cc_final: 0.7943 (tp) REVERT: Z 374 GLN cc_start: 0.7775 (tp40) cc_final: 0.7333 (tp40) REVERT: Z 376 LEU cc_start: 0.8300 (tp) cc_final: 0.7918 (tp) REVERT: Z 391 GLU cc_start: 0.7311 (mt-10) cc_final: 0.6992 (mt-10) REVERT: Z 393 ILE cc_start: 0.7619 (tp) cc_final: 0.7322 (tp) REVERT: Z 424 ARG cc_start: 0.8258 (tpt90) cc_final: 0.8024 (tpt90) REVERT: R 7 ARG cc_start: 0.7499 (ttm110) cc_final: 0.6606 (ttm110) REVERT: R 107 VAL cc_start: 0.8061 (m) cc_final: 0.7559 (t) REVERT: R 153 VAL cc_start: 0.7795 (t) cc_final: 0.7353 (p) REVERT: R 225 LEU cc_start: 0.1973 (OUTLIER) cc_final: 0.1701 (tt) REVERT: R 292 MET cc_start: 0.3549 (mmm) cc_final: 0.2024 (pp-130) REVERT: C 1 MET cc_start: 0.7008 (tmm) cc_final: 0.6285 (tmt) REVERT: C 28 MET cc_start: 0.6660 (mmm) cc_final: 0.6158 (mmm) outliers start: 285 outliers final: 131 residues processed: 2101 average time/residue: 1.5867 time to fit residues: 4367.2147 Evaluate side-chains 2126 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1959 time to evaluate : 6.083 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain L residue 176 ILE Chi-restraints excluded: chain D residue 44 ILE Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 183 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 260 ASP Chi-restraints excluded: chain A residue 416 THR Chi-restraints excluded: chain A residue 474 ILE Chi-restraints excluded: chain A residue 482 VAL Chi-restraints excluded: chain A residue 586 SER Chi-restraints excluded: chain A residue 614 THR Chi-restraints excluded: chain A residue 623 GLN Chi-restraints excluded: chain A residue 640 LYS Chi-restraints excluded: chain A residue 711 LEU Chi-restraints excluded: chain A residue 730 LEU Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 888 VAL Chi-restraints excluded: chain A residue 1018 ASP Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1048 ARG Chi-restraints excluded: chain A residue 1318 ASP Chi-restraints excluded: chain A residue 1361 ASP Chi-restraints excluded: chain A residue 1480 GLU Chi-restraints excluded: chain A residue 1647 THR Chi-restraints excluded: chain A residue 1666 ILE Chi-restraints excluded: chain A residue 1679 ASP Chi-restraints excluded: chain A residue 1726 ARG Chi-restraints excluded: chain A residue 1819 GLU Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1929 LEU Chi-restraints excluded: chain N residue 130 GLU Chi-restraints excluded: chain N residue 172 MET Chi-restraints excluded: chain N residue 227 ASP Chi-restraints excluded: chain N residue 228 LYS Chi-restraints excluded: chain N residue 261 VAL Chi-restraints excluded: chain N residue 320 THR Chi-restraints excluded: chain N residue 349 ARG Chi-restraints excluded: chain N residue 394 CYS Chi-restraints excluded: chain N residue 434 THR Chi-restraints excluded: chain N residue 515 PHE Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 564 MET Chi-restraints excluded: chain N residue 573 ASN Chi-restraints excluded: chain N residue 576 GLU Chi-restraints excluded: chain N residue 687 MET Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 167 LEU Chi-restraints excluded: chain I residue 192 MET Chi-restraints excluded: chain I residue 288 THR Chi-restraints excluded: chain I residue 336 SER Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 450 GLU Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 591 LEU Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 615 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 714 LEU Chi-restraints excluded: chain I residue 717 MET Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 218 GLN Chi-restraints excluded: chain O residue 243 LEU Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain O residue 369 VAL Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 416 GLU Chi-restraints excluded: chain O residue 518 ARG Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 593 ARG Chi-restraints excluded: chain O residue 624 VAL Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 704 VAL Chi-restraints excluded: chain O residue 732 ARG Chi-restraints excluded: chain O residue 752 ILE Chi-restraints excluded: chain S residue 335 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain K residue 201 LEU Chi-restraints excluded: chain K residue 351 ASP Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 415 ASN Chi-restraints excluded: chain K residue 525 MET Chi-restraints excluded: chain K residue 527 ILE Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 14 GLN Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 68 THR Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 104 ASP Chi-restraints excluded: chain J residue 136 GLU Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 629 ARG Chi-restraints excluded: chain J residue 675 ILE Chi-restraints excluded: chain J residue 689 LEU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain J residue 764 MET Chi-restraints excluded: chain P residue 6 GLU Chi-restraints excluded: chain P residue 62 LYS Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 161 LYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 170 PHE Chi-restraints excluded: chain P residue 584 ASP Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 727 GLU Chi-restraints excluded: chain Q residue 39 ASP Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 185 LEU Chi-restraints excluded: chain Q residue 200 LEU Chi-restraints excluded: chain Q residue 311 MET Chi-restraints excluded: chain Q residue 395 LEU Chi-restraints excluded: chain Q residue 458 LEU Chi-restraints excluded: chain Y residue 35 MET Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 136 ILE Chi-restraints excluded: chain Y residue 209 LEU Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 447 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain U residue 190 ASP Chi-restraints excluded: chain U residue 215 ASP Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 297 ILE Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 444 GLU Chi-restraints excluded: chain U residue 445 LYS Chi-restraints excluded: chain U residue 462 VAL Chi-restraints excluded: chain U residue 508 GLU Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain V residue 101 ARG Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 161 LYS Chi-restraints excluded: chain V residue 281 LYS Chi-restraints excluded: chain V residue 325 GLU Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 435 MET Chi-restraints excluded: chain Z residue 108 LYS Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 165 ARG Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 369 ASN Chi-restraints excluded: chain Z residue 465 LEU Chi-restraints excluded: chain R residue 200 VAL Chi-restraints excluded: chain R residue 205 LEU Chi-restraints excluded: chain R residue 209 VAL Chi-restraints excluded: chain R residue 225 LEU Chi-restraints excluded: chain R residue 382 ILE Chi-restraints excluded: chain C residue 47 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 884 random chunks: chunk 711 optimal weight: 0.9980 chunk 485 optimal weight: 3.9990 chunk 12 optimal weight: 4.9990 chunk 636 optimal weight: 0.7980 chunk 352 optimal weight: 2.9990 chunk 729 optimal weight: 6.9990 chunk 590 optimal weight: 4.9990 chunk 1 optimal weight: 6.9990 chunk 436 optimal weight: 0.7980 chunk 766 optimal weight: 1.9990 chunk 215 optimal weight: 0.8980 overall best weight: 1.0982 ------------------------------------------------------------------------------- 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 100 ASN L 147 ASN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 155 GLN A 718 ASN A 936 ASN A1035 GLN A1115 ASN A1182 ASN A1481 ASN ** A1503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 25 ASN N 106 GLN N 306 GLN I 235 GLN I 374 GLN I 496 GLN I 503 ASN ** O 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 631 GLN K 213 ASN ** K 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 494 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 702 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 207 ASN Q 382 ASN Q 393 GLN Y 106 GLN ** Y 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 184 GLN Y 367 GLN ** Y 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 249 GLN U 346 GLN U 448 GLN V 292 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 247 HIS ** Z 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7691 moved from start: 0.2252 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 72969 Z= 0.250 Angle : 0.593 14.532 98762 Z= 0.298 Chirality : 0.042 0.360 10992 Planarity : 0.004 0.059 12596 Dihedral : 4.536 83.914 9731 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 10.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 3.72 % Allowed : 18.57 % Favored : 77.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.46 % 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: 0.44 (0.09), residues: 8827 helix: 1.15 (0.07), residues: 5565 sheet: -0.19 (0.21), residues: 580 loop : -1.37 (0.12), residues: 2682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP N 232 HIS 0.012 0.001 HIS U 321 PHE 0.032 0.001 PHE Q 164 TYR 0.019 0.001 TYR A 770 ARG 0.014 0.000 ARG A 898 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2308 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 2018 time to evaluate : 5.883 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: L 46 ARG cc_start: 0.8534 (mmm160) cc_final: 0.8253 (mtp85) REVERT: L 105 LEU cc_start: 0.8580 (mt) cc_final: 0.8325 (mt) REVERT: L 150 ASP cc_start: 0.7655 (m-30) cc_final: 0.7241 (m-30) REVERT: L 183 SER cc_start: 0.8290 (p) cc_final: 0.8084 (m) REVERT: A 99 MET cc_start: 0.8254 (mtm) cc_final: 0.7985 (mtp) REVERT: A 111 LEU cc_start: 0.8624 (pt) cc_final: 0.8364 (pp) REVERT: A 217 LEU cc_start: 0.8359 (mp) cc_final: 0.8118 (mm) REVERT: A 406 GLU cc_start: 0.7945 (mm-30) cc_final: 0.7584 (mm-30) REVERT: A 416 THR cc_start: 0.8598 (OUTLIER) cc_final: 0.8374 (p) REVERT: A 446 VAL cc_start: 0.8336 (t) cc_final: 0.8070 (m) REVERT: A 447 GLU cc_start: 0.7680 (tt0) cc_final: 0.7424 (tt0) REVERT: A 455 VAL cc_start: 0.8761 (p) cc_final: 0.8502 (p) REVERT: A 459 GLU cc_start: 0.7436 (pp20) cc_final: 0.6927 (pp20) REVERT: A 639 VAL cc_start: 0.8876 (t) cc_final: 0.8663 (t) REVERT: A 671 ASN cc_start: 0.8229 (t0) cc_final: 0.7940 (t0) REVERT: A 711 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8618 (mm) REVERT: A 757 THR cc_start: 0.7971 (p) cc_final: 0.7685 (m) REVERT: A 788 GLU cc_start: 0.7776 (mp0) cc_final: 0.7415 (mp0) REVERT: A 876 SER cc_start: 0.8573 (t) cc_final: 0.8203 (m) REVERT: A 972 GLU cc_start: 0.7846 (tm-30) cc_final: 0.7552 (tm-30) REVERT: A 1026 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8484 (mm) REVERT: A 1030 GLU cc_start: 0.7847 (mt-10) cc_final: 0.7638 (mt-10) REVERT: A 1065 GLU cc_start: 0.7531 (mm-30) cc_final: 0.7228 (mt-10) REVERT: A 1199 LYS cc_start: 0.8117 (ptmt) cc_final: 0.7724 (ptmt) REVERT: A 1311 SER cc_start: 0.8448 (m) cc_final: 0.8190 (p) REVERT: A 1393 MET cc_start: 0.8575 (tpt) cc_final: 0.8372 (tpt) REVERT: A 1432 GLN cc_start: 0.7550 (tp40) cc_final: 0.6791 (tp-100) REVERT: A 1436 GLU cc_start: 0.7151 (mt-10) cc_final: 0.6630 (mt-10) REVERT: A 1455 GLU cc_start: 0.7091 (tt0) cc_final: 0.6788 (pt0) REVERT: A 1480 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7631 (mt-10) REVERT: A 1635 GLU cc_start: 0.7572 (tm-30) cc_final: 0.7246 (tm-30) REVERT: A 1647 THR cc_start: 0.8488 (OUTLIER) cc_final: 0.8226 (p) REVERT: A 1693 LYS cc_start: 0.8285 (mtmm) cc_final: 0.8009 (mtpp) REVERT: A 1713 MET cc_start: 0.7667 (ptp) cc_final: 0.7413 (ptp) REVERT: A 1734 LYS cc_start: 0.8750 (mttm) cc_final: 0.8398 (mtpp) REVERT: A 1756 LYS cc_start: 0.8534 (ttmm) cc_final: 0.8304 (ttmm) REVERT: A 1777 GLU cc_start: 0.7780 (tm-30) cc_final: 0.7167 (tm-30) REVERT: A 1819 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7841 (mt-10) REVERT: A 1842 SER cc_start: 0.8796 (p) cc_final: 0.8418 (m) REVERT: A 1850 CYS cc_start: 0.8109 (OUTLIER) cc_final: 0.7748 (m) REVERT: A 1853 ASP cc_start: 0.7531 (m-30) cc_final: 0.7324 (m-30) REVERT: A 1858 GLN cc_start: 0.7979 (tm-30) cc_final: 0.7679 (tm-30) REVERT: A 1867 CYS cc_start: 0.7958 (m) cc_final: 0.7653 (t) REVERT: A 1868 VAL cc_start: 0.8750 (p) cc_final: 0.8507 (t) REVERT: A 1881 GLN cc_start: 0.8248 (mm-40) cc_final: 0.7778 (mp10) REVERT: A 1923 MET cc_start: 0.7173 (tpp) cc_final: 0.6885 (ttm) REVERT: A 1925 VAL cc_start: 0.8914 (p) cc_final: 0.8668 (m) REVERT: A 1930 ARG cc_start: 0.8316 (mpt180) cc_final: 0.7476 (mpt180) REVERT: N 109 LEU cc_start: 0.8609 (tt) cc_final: 0.7892 (tp) REVERT: N 113 ASP cc_start: 0.7345 (m-30) cc_final: 0.6945 (m-30) REVERT: N 126 LEU cc_start: 0.7846 (mp) cc_final: 0.6752 (mm) REVERT: N 127 ARG cc_start: 0.6929 (mtt90) cc_final: 0.6453 (mtt90) REVERT: N 130 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6968 (mp0) REVERT: N 179 CYS cc_start: 0.8231 (p) cc_final: 0.7941 (t) REVERT: N 212 TYR cc_start: 0.7824 (t80) cc_final: 0.7538 (t80) REVERT: N 214 ARG cc_start: 0.8207 (mtt-85) cc_final: 0.7897 (mmt-90) REVERT: N 242 GLN cc_start: 0.8395 (mm-40) cc_final: 0.8077 (mm-40) REVERT: N 278 ARG cc_start: 0.8282 (OUTLIER) cc_final: 0.7697 (tpp-160) REVERT: N 306 GLN cc_start: 0.5813 (OUTLIER) cc_final: 0.5053 (tm130) REVERT: N 323 ARG cc_start: 0.7626 (ttt90) cc_final: 0.7334 (ttt90) REVERT: N 334 ARG cc_start: 0.7659 (ptp90) cc_final: 0.7436 (ttp80) REVERT: N 349 ARG cc_start: 0.8549 (OUTLIER) cc_final: 0.8001 (ttm-80) REVERT: N 350 ASP cc_start: 0.7779 (p0) cc_final: 0.7449 (p0) REVERT: N 367 ARG cc_start: 0.8094 (ptp-170) cc_final: 0.7792 (ptp-170) REVERT: N 369 ASP cc_start: 0.7365 (p0) cc_final: 0.7015 (p0) REVERT: N 370 GLN cc_start: 0.7977 (mm-40) cc_final: 0.7721 (mm-40) REVERT: N 417 LEU cc_start: 0.8733 (tp) cc_final: 0.8500 (tp) REVERT: N 418 GLU cc_start: 0.7587 (tm-30) cc_final: 0.7177 (tm-30) REVERT: N 419 VAL cc_start: 0.8269 (t) cc_final: 0.7590 (t) REVERT: N 433 ASP cc_start: 0.7742 (p0) cc_final: 0.7500 (p0) REVERT: N 478 GLU cc_start: 0.7624 (tp30) cc_final: 0.7118 (tp30) REVERT: N 504 LEU cc_start: 0.7620 (mt) cc_final: 0.7415 (mt) REVERT: N 538 GLU cc_start: 0.7718 (tm-30) cc_final: 0.7441 (tm-30) REVERT: N 540 ARG cc_start: 0.6629 (OUTLIER) cc_final: 0.6187 (pmt-80) REVERT: N 563 ASP cc_start: 0.7978 (t70) cc_final: 0.7705 (t0) REVERT: N 576 GLU cc_start: 0.6757 (OUTLIER) cc_final: 0.6440 (pp20) REVERT: N 696 MET cc_start: 0.8550 (tpp) cc_final: 0.8168 (tpp) REVERT: I 12 ARG cc_start: 0.7907 (ttp80) cc_final: 0.7575 (mtp85) REVERT: I 76 ASP cc_start: 0.7641 (p0) cc_final: 0.7420 (p0) REVERT: I 97 LYS cc_start: 0.8109 (mtpt) cc_final: 0.7884 (mtpt) REVERT: I 111 SER cc_start: 0.8190 (m) cc_final: 0.7941 (p) REVERT: I 154 LYS cc_start: 0.8341 (ttmm) cc_final: 0.8139 (ttmm) REVERT: I 158 GLU cc_start: 0.6961 (pp20) cc_final: 0.6399 (pp20) REVERT: I 166 LYS cc_start: 0.7800 (mmpt) cc_final: 0.7570 (mmpt) REVERT: I 167 LEU cc_start: 0.8232 (tp) cc_final: 0.7931 (tt) REVERT: I 170 ASP cc_start: 0.7537 (t0) cc_final: 0.6372 (t0) REVERT: I 192 MET cc_start: 0.7936 (OUTLIER) cc_final: 0.7071 (mtp) REVERT: I 213 ASP cc_start: 0.7315 (t70) cc_final: 0.7087 (t70) REVERT: I 215 LYS cc_start: 0.8468 (mttp) cc_final: 0.8104 (mttm) REVERT: I 220 VAL cc_start: 0.8596 (OUTLIER) cc_final: 0.8196 (m) REVERT: I 298 THR cc_start: 0.8383 (t) cc_final: 0.8121 (p) REVERT: I 365 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7701 (mt-10) REVERT: I 420 TRP cc_start: 0.8553 (t60) cc_final: 0.8248 (t60) REVERT: I 425 MET cc_start: 0.7765 (mtm) cc_final: 0.7470 (mtm) REVERT: I 440 MET cc_start: 0.7365 (mmm) cc_final: 0.7109 (tpp) REVERT: I 480 LYS cc_start: 0.8077 (mtmm) cc_final: 0.7766 (mtmm) REVERT: I 493 GLU cc_start: 0.7365 (pm20) cc_final: 0.7095 (pm20) REVERT: I 509 GLU cc_start: 0.7832 (pm20) cc_final: 0.7565 (mp0) REVERT: I 538 GLN cc_start: 0.8133 (pp30) cc_final: 0.7655 (tm-30) REVERT: I 557 TYR cc_start: 0.7467 (p90) cc_final: 0.7016 (p90) REVERT: I 561 ARG cc_start: 0.7450 (mtm180) cc_final: 0.7070 (mtt180) REVERT: I 647 GLU cc_start: 0.7822 (tp30) cc_final: 0.7019 (tp30) REVERT: I 666 LEU cc_start: 0.8518 (tp) cc_final: 0.7896 (tt) REVERT: I 685 PHE cc_start: 0.7113 (t80) cc_final: 0.6776 (t80) REVERT: I 690 SER cc_start: 0.8545 (m) cc_final: 0.8090 (p) REVERT: I 705 MET cc_start: 0.7476 (mpp) cc_final: 0.7119 (mpp) REVERT: I 709 LYS cc_start: 0.8325 (ttpt) cc_final: 0.8108 (ttpt) REVERT: I 717 MET cc_start: 0.4249 (tmm) cc_final: 0.3983 (tmm) REVERT: I 742 ARG cc_start: 0.7841 (ttm170) cc_final: 0.7503 (ttm170) REVERT: I 746 MET cc_start: 0.8411 (mmm) cc_final: 0.8194 (mpm) REVERT: O 82 ILE cc_start: 0.7822 (mm) cc_final: 0.7596 (mp) REVERT: O 109 GLU cc_start: 0.7126 (mm-30) cc_final: 0.6880 (mm-30) REVERT: O 114 ASP cc_start: 0.7478 (m-30) cc_final: 0.7265 (m-30) REVERT: O 239 GLU cc_start: 0.7794 (mm-30) cc_final: 0.7482 (mm-30) REVERT: O 249 ASP cc_start: 0.7636 (t0) cc_final: 0.7348 (t0) REVERT: O 252 GLU cc_start: 0.8249 (mp0) cc_final: 0.7841 (mp0) REVERT: O 326 GLU cc_start: 0.7754 (pt0) cc_final: 0.7387 (pt0) REVERT: O 334 SER cc_start: 0.8051 (m) cc_final: 0.7685 (t) REVERT: O 387 GLN cc_start: 0.8572 (tt0) cc_final: 0.8341 (tt0) REVERT: O 400 ASP cc_start: 0.7118 (m-30) cc_final: 0.6843 (m-30) REVERT: O 508 MET cc_start: 0.8921 (mtt) cc_final: 0.8591 (mtp) REVERT: O 518 ARG cc_start: 0.8470 (OUTLIER) cc_final: 0.8016 (ttt180) REVERT: O 579 MET cc_start: 0.8386 (tpp) cc_final: 0.8165 (tpt) REVERT: O 726 LYS cc_start: 0.8232 (mtmt) cc_final: 0.7916 (mmmm) REVERT: K 8 LYS cc_start: 0.8216 (ttmt) cc_final: 0.7952 (ttmt) REVERT: K 179 GLN cc_start: 0.8179 (tp-100) cc_final: 0.7954 (tp40) REVERT: K 190 LEU cc_start: 0.8496 (mt) cc_final: 0.8216 (mt) REVERT: K 325 LYS cc_start: 0.8264 (OUTLIER) cc_final: 0.7783 (ttpt) REVERT: K 384 SER cc_start: 0.8014 (p) cc_final: 0.7757 (t) REVERT: K 420 THR cc_start: 0.8526 (m) cc_final: 0.8287 (p) REVERT: K 430 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7844 (tm-30) REVERT: K 487 TYR cc_start: 0.8538 (t80) cc_final: 0.8011 (t80) REVERT: K 527 ILE cc_start: 0.8582 (mt) cc_final: 0.8367 (mp) REVERT: M 66 HIS cc_start: 0.8175 (t70) cc_final: 0.7942 (t70) REVERT: H 85 LEU cc_start: 0.8595 (tp) cc_final: 0.8378 (mt) REVERT: J 14 GLN cc_start: 0.8536 (OUTLIER) cc_final: 0.8285 (mt0) REVERT: J 136 GLU cc_start: 0.6885 (OUTLIER) cc_final: 0.6629 (mp0) REVERT: J 474 LEU cc_start: 0.8541 (tp) cc_final: 0.8300 (tt) REVERT: J 565 ASN cc_start: 0.8323 (p0) cc_final: 0.7853 (p0) REVERT: J 655 GLU cc_start: 0.7379 (tm-30) cc_final: 0.7023 (tp30) REVERT: J 686 GLU cc_start: 0.7339 (tp30) cc_final: 0.6884 (tm-30) REVERT: J 705 CYS cc_start: 0.7384 (p) cc_final: 0.7152 (p) REVERT: J 709 ARG cc_start: 0.7918 (OUTLIER) cc_final: 0.7104 (ttm-80) REVERT: J 724 GLN cc_start: 0.7890 (tp-100) cc_final: 0.7627 (tm-30) REVERT: J 748 LYS cc_start: 0.8382 (ttpp) cc_final: 0.8152 (ttmm) REVERT: J 753 THR cc_start: 0.8427 (t) cc_final: 0.8196 (m) REVERT: P 123 HIS cc_start: 0.8361 (t-90) cc_final: 0.7995 (t70) REVERT: P 127 LYS cc_start: 0.8508 (mtpp) cc_final: 0.8245 (mtpp) REVERT: P 129 ASP cc_start: 0.7352 (t0) cc_final: 0.7048 (t0) REVERT: P 150 SER cc_start: 0.8367 (OUTLIER) cc_final: 0.8055 (p) REVERT: P 160 GLU cc_start: 0.7241 (mp0) cc_final: 0.6302 (mp0) REVERT: P 163 ASP cc_start: 0.7782 (t0) cc_final: 0.7577 (t70) REVERT: P 452 PHE cc_start: 0.7863 (t80) cc_final: 0.7624 (t80) REVERT: P 468 GLU cc_start: 0.7773 (mp0) cc_final: 0.7427 (mp0) REVERT: P 507 ARG cc_start: 0.8220 (ttt-90) cc_final: 0.7867 (ttt-90) REVERT: P 511 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7476 (mm-30) REVERT: P 548 LYS cc_start: 0.8076 (mttt) cc_final: 0.7869 (mtmt) REVERT: P 610 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7915 (mm-30) REVERT: P 730 LYS cc_start: 0.8580 (tttt) cc_final: 0.8291 (tttp) REVERT: P 735 LYS cc_start: 0.8469 (mttt) cc_final: 0.8217 (mttt) REVERT: P 748 LYS cc_start: 0.8173 (tmtt) cc_final: 0.7824 (ttpp) REVERT: P 758 MET cc_start: 0.7045 (tpt) cc_final: 0.6655 (tpt) REVERT: Q 12 GLN cc_start: 0.8022 (tm-30) cc_final: 0.7582 (tm-30) REVERT: Q 39 ASP cc_start: 0.7411 (OUTLIER) cc_final: 0.7177 (p0) REVERT: Q 128 ILE cc_start: 0.8146 (tp) cc_final: 0.7845 (tp) REVERT: Q 183 GLU cc_start: 0.7910 (mt-10) cc_final: 0.7650 (mt-10) REVERT: Q 195 ASN cc_start: 0.8011 (t0) cc_final: 0.7647 (t0) REVERT: Q 196 GLU cc_start: 0.8083 (mm-30) cc_final: 0.7798 (mm-30) REVERT: Q 283 GLU cc_start: 0.7878 (tt0) cc_final: 0.7640 (tt0) REVERT: Q 377 GLU cc_start: 0.8528 (mm-30) cc_final: 0.7779 (tp30) REVERT: Q 383 ASN cc_start: 0.8001 (t0) cc_final: 0.7787 (t0) REVERT: Q 395 LEU cc_start: 0.8681 (OUTLIER) cc_final: 0.8399 (tt) REVERT: Q 400 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7785 (mt-10) REVERT: Q 423 LYS cc_start: 0.8258 (tptt) cc_final: 0.7436 (tptp) REVERT: Q 427 ASP cc_start: 0.7789 (m-30) cc_final: 0.7347 (m-30) REVERT: Q 466 ASP cc_start: 0.8095 (t70) cc_final: 0.7877 (t0) REVERT: Y 44 MET cc_start: 0.8185 (mtm) cc_final: 0.7971 (mtm) REVERT: Y 78 GLN cc_start: 0.8395 (pt0) cc_final: 0.8148 (pt0) REVERT: Y 102 MET cc_start: 0.8247 (mtp) cc_final: 0.8007 (mtp) REVERT: Y 135 GLU cc_start: 0.7897 (pp20) cc_final: 0.6844 (pp20) REVERT: Y 139 LYS cc_start: 0.7984 (mttt) cc_final: 0.7405 (mttt) REVERT: Y 196 LEU cc_start: 0.8320 (tp) cc_final: 0.8095 (tp) REVERT: Y 232 ASN cc_start: 0.8308 (t0) cc_final: 0.7963 (t0) REVERT: Y 308 MET cc_start: 0.8364 (mmp) cc_final: 0.7200 (mmm) REVERT: Y 336 ASP cc_start: 0.8402 (t70) cc_final: 0.7958 (t0) REVERT: Y 370 SER cc_start: 0.8170 (m) cc_final: 0.7922 (t) REVERT: Y 384 ARG cc_start: 0.8082 (ptm-80) cc_final: 0.7818 (ptm-80) REVERT: Y 401 ARG cc_start: 0.7533 (tmm-80) cc_final: 0.7256 (tmm-80) REVERT: Y 418 LEU cc_start: 0.8121 (mm) cc_final: 0.7727 (mt) REVERT: Y 447 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.7647 (tt) REVERT: Y 451 CYS cc_start: 0.8020 (m) cc_final: 0.7722 (m) REVERT: Y 462 LYS cc_start: 0.8106 (tmmt) cc_final: 0.7602 (tmmt) REVERT: Y 463 THR cc_start: 0.8120 (t) cc_final: 0.7315 (p) REVERT: Y 482 LYS cc_start: 0.8163 (ttmm) cc_final: 0.7764 (mtpp) REVERT: Y 484 GLU cc_start: 0.7938 (tp30) cc_final: 0.7578 (tp30) REVERT: Y 531 GLN cc_start: 0.8095 (mm-40) cc_final: 0.7355 (mm110) REVERT: U 28 ASP cc_start: 0.6694 (OUTLIER) cc_final: 0.6426 (p0) REVERT: U 82 GLN cc_start: 0.8575 (tp40) cc_final: 0.8176 (tp40) REVERT: U 107 HIS cc_start: 0.8111 (t-90) cc_final: 0.7852 (t70) REVERT: U 129 LYS cc_start: 0.8059 (ttmm) cc_final: 0.7803 (tppt) REVERT: U 130 LYS cc_start: 0.8424 (ttpp) cc_final: 0.8102 (ttmm) REVERT: U 153 GLU cc_start: 0.7604 (mt-10) cc_final: 0.7390 (mm-30) REVERT: U 218 MET cc_start: 0.7926 (mtm) cc_final: 0.7629 (mtp) REVERT: U 252 GLN cc_start: 0.8250 (tp-100) cc_final: 0.7509 (tp-100) REVERT: U 253 ASN cc_start: 0.8519 (t0) cc_final: 0.8167 (t0) REVERT: U 256 ASP cc_start: 0.7741 (m-30) cc_final: 0.7296 (m-30) REVERT: U 288 GLU cc_start: 0.7669 (tm-30) cc_final: 0.7277 (tm-30) REVERT: U 445 LYS cc_start: 0.8172 (OUTLIER) cc_final: 0.7969 (mtmm) REVERT: U 449 LEU cc_start: 0.8751 (mm) cc_final: 0.8543 (mm) REVERT: U 454 LYS cc_start: 0.8138 (mtpt) cc_final: 0.7886 (mtpt) REVERT: U 460 TYR cc_start: 0.8237 (t80) cc_final: 0.7927 (t80) REVERT: U 468 MET cc_start: 0.7792 (mmm) cc_final: 0.7479 (mmm) REVERT: U 490 TYR cc_start: 0.7999 (t80) cc_final: 0.7792 (t80) REVERT: V 31 GLU cc_start: 0.7311 (mm-30) cc_final: 0.7102 (mm-30) REVERT: V 84 MET cc_start: 0.8436 (tpp) cc_final: 0.7821 (tpt) REVERT: V 101 ARG cc_start: 0.8805 (OUTLIER) cc_final: 0.8381 (ttt180) REVERT: V 138 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8446 (tp) REVERT: V 155 ARG cc_start: 0.8397 (tmm-80) cc_final: 0.8090 (ttt-90) REVERT: V 160 LYS cc_start: 0.8563 (ttmt) cc_final: 0.8253 (mtpm) REVERT: V 161 LYS cc_start: 0.8357 (OUTLIER) cc_final: 0.8067 (mttp) REVERT: V 220 LYS cc_start: 0.7965 (mttp) cc_final: 0.7623 (mttp) REVERT: V 230 LYS cc_start: 0.8495 (tttt) cc_final: 0.8224 (ttpp) REVERT: V 249 GLN cc_start: 0.7806 (OUTLIER) cc_final: 0.7405 (tm-30) REVERT: V 293 ASP cc_start: 0.7569 (t0) cc_final: 0.7219 (t70) REVERT: V 417 TYR cc_start: 0.8024 (OUTLIER) cc_final: 0.7282 (m-80) REVERT: V 435 MET cc_start: 0.8683 (OUTLIER) cc_final: 0.7722 (mmt) REVERT: V 441 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7624 (mm-30) REVERT: V 451 GLU cc_start: 0.8035 (mp0) cc_final: 0.7612 (mp0) REVERT: Z 35 MET cc_start: 0.8141 (tpp) cc_final: 0.7536 (tpp) REVERT: Z 63 MET cc_start: 0.8369 (ttm) cc_final: 0.8112 (ttp) REVERT: Z 85 ASP cc_start: 0.7643 (p0) cc_final: 0.7207 (p0) REVERT: Z 99 LYS cc_start: 0.8491 (mmtp) cc_final: 0.7952 (mmtp) REVERT: Z 166 GLN cc_start: 0.8239 (mp10) cc_final: 0.7505 (mp10) REVERT: Z 184 GLN cc_start: 0.7851 (mt0) cc_final: 0.7528 (mt0) REVERT: Z 190 THR cc_start: 0.8536 (m) cc_final: 0.8104 (p) REVERT: Z 222 MET cc_start: 0.7609 (tpp) cc_final: 0.7122 (tpp) REVERT: Z 233 LEU cc_start: 0.7573 (mt) cc_final: 0.7206 (tm) REVERT: Z 286 ASP cc_start: 0.7578 (p0) cc_final: 0.7204 (p0) REVERT: Z 301 ASP cc_start: 0.7532 (p0) cc_final: 0.7318 (p0) REVERT: Z 357 ARG cc_start: 0.6688 (ttp-110) cc_final: 0.6263 (ttm110) REVERT: Z 364 LYS cc_start: 0.8308 (tptm) cc_final: 0.7965 (tptm) REVERT: Z 366 ILE cc_start: 0.8452 (tp) cc_final: 0.7961 (tp) REVERT: Z 374 GLN cc_start: 0.7867 (tp40) cc_final: 0.7442 (tp40) REVERT: Z 376 LEU cc_start: 0.8311 (tp) cc_final: 0.7890 (tp) REVERT: Z 391 GLU cc_start: 0.7350 (mt-10) cc_final: 0.7054 (mt-10) REVERT: Z 393 ILE cc_start: 0.7649 (tp) cc_final: 0.7391 (tp) REVERT: R 7 ARG cc_start: 0.7507 (ttm110) cc_final: 0.6619 (ttm110) REVERT: R 225 LEU cc_start: 0.1956 (OUTLIER) cc_final: 0.1707 (tt) REVERT: C 1 MET cc_start: 0.7071 (tmm) cc_final: 0.6692 (tmm) outliers start: 290 outliers final: 155 residues processed: 2123 average time/residue: 1.6042 time to fit residues: 4423.3345 Evaluate side-chains 2160 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 1972 time to evaluate : 5.863 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 176 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 260 ASP Chi-restraints excluded: chain A residue 416 THR Chi-restraints excluded: chain A residue 420 ILE Chi-restraints excluded: chain A residue 473 ASN Chi-restraints excluded: chain A residue 474 ILE Chi-restraints excluded: chain A residue 482 VAL Chi-restraints excluded: chain A residue 614 THR Chi-restraints excluded: chain A residue 711 LEU Chi-restraints excluded: chain A residue 730 LEU Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 888 VAL Chi-restraints excluded: chain A residue 1018 ASP Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1048 ARG Chi-restraints excluded: chain A residue 1120 LEU Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1217 LEU Chi-restraints excluded: chain A residue 1318 ASP Chi-restraints excluded: chain A residue 1320 ASN Chi-restraints excluded: chain A residue 1480 GLU Chi-restraints excluded: chain A residue 1503 ASN Chi-restraints excluded: chain A residue 1624 VAL Chi-restraints excluded: chain A residue 1647 THR Chi-restraints excluded: chain A residue 1666 ILE Chi-restraints excluded: chain A residue 1679 ASP Chi-restraints excluded: chain A residue 1726 ARG Chi-restraints excluded: chain A residue 1812 TRP Chi-restraints excluded: chain A residue 1819 GLU Chi-restraints excluded: chain A residue 1822 SER Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1929 LEU Chi-restraints excluded: chain N residue 130 GLU Chi-restraints excluded: chain N residue 172 MET Chi-restraints excluded: chain N residue 227 ASP Chi-restraints excluded: chain N residue 261 VAL Chi-restraints excluded: chain N residue 278 ARG Chi-restraints excluded: chain N residue 306 GLN Chi-restraints excluded: chain N residue 349 ARG Chi-restraints excluded: chain N residue 434 THR Chi-restraints excluded: chain N residue 499 SER Chi-restraints excluded: chain N residue 515 PHE Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 564 MET Chi-restraints excluded: chain N residue 573 ASN Chi-restraints excluded: chain N residue 576 GLU Chi-restraints excluded: chain N residue 687 MET Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 192 MET Chi-restraints excluded: chain I residue 208 LEU Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 237 GLU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 288 THR Chi-restraints excluded: chain I residue 337 ILE Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 419 ARG Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 615 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 714 LEU Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 218 GLN Chi-restraints excluded: chain O residue 243 LEU Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 416 GLU Chi-restraints excluded: chain O residue 518 ARG Chi-restraints excluded: chain O residue 533 THR Chi-restraints excluded: chain O residue 593 ARG Chi-restraints excluded: chain O residue 624 VAL Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 704 VAL Chi-restraints excluded: chain O residue 732 ARG Chi-restraints excluded: chain O residue 752 ILE Chi-restraints excluded: chain S residue 335 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 147 THR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain K residue 185 LEU Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 201 LEU Chi-restraints excluded: chain K residue 325 LYS Chi-restraints excluded: chain K residue 351 ASP Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 415 ASN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain K residue 472 LEU Chi-restraints excluded: chain K residue 525 MET Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 14 GLN Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 136 GLU Chi-restraints excluded: chain J residue 465 LEU Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 629 ARG Chi-restraints excluded: chain J residue 675 ILE Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain J residue 764 MET Chi-restraints excluded: chain P residue 62 LYS Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 161 LYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 170 PHE Chi-restraints excluded: chain P residue 584 ASP Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 721 SER Chi-restraints excluded: chain P residue 727 GLU Chi-restraints excluded: chain Q residue 39 ASP Chi-restraints excluded: chain Q residue 141 ASP Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 185 LEU Chi-restraints excluded: chain Q residue 200 LEU Chi-restraints excluded: chain Q residue 311 MET Chi-restraints excluded: chain Q residue 395 LEU Chi-restraints excluded: chain Q residue 430 GLU Chi-restraints excluded: chain Q residue 458 LEU Chi-restraints excluded: chain Y residue 35 MET Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 201 LEU Chi-restraints excluded: chain Y residue 209 LEU Chi-restraints excluded: chain Y residue 212 LEU Chi-restraints excluded: chain Y residue 215 LYS Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 447 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 498 LEU Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 112 LYS Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 215 ASP Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 297 ILE Chi-restraints excluded: chain U residue 444 GLU Chi-restraints excluded: chain U residue 445 LYS Chi-restraints excluded: chain U residue 462 VAL Chi-restraints excluded: chain U residue 508 GLU Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain V residue 79 GLU Chi-restraints excluded: chain V residue 101 ARG Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 161 LYS Chi-restraints excluded: chain V residue 249 GLN Chi-restraints excluded: chain V residue 281 LYS Chi-restraints excluded: chain V residue 325 GLU Chi-restraints excluded: chain V residue 407 GLN Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 435 MET Chi-restraints excluded: chain Z residue 108 LYS Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 165 ARG Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 276 SER Chi-restraints excluded: chain Z residue 308 MET Chi-restraints excluded: chain Z residue 310 VAL Chi-restraints excluded: chain Z residue 369 ASN Chi-restraints excluded: chain R residue 56 ASN Chi-restraints excluded: chain R residue 200 VAL Chi-restraints excluded: chain R residue 225 LEU Chi-restraints excluded: chain R residue 382 ILE Chi-restraints excluded: chain R residue 436 VAL Chi-restraints excluded: chain R residue 488 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 884 random chunks: chunk 287 optimal weight: 6.9990 chunk 769 optimal weight: 1.9990 chunk 168 optimal weight: 0.0770 chunk 501 optimal weight: 0.9980 chunk 210 optimal weight: 1.9990 chunk 855 optimal weight: 50.0000 chunk 710 optimal weight: 2.9990 chunk 396 optimal weight: 0.9990 chunk 71 optimal weight: 4.9990 chunk 282 optimal weight: 5.9990 chunk 449 optimal weight: 0.9990 overall best weight: 1.0144 ------------------------------------------------------------------------------- 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 104 ASN ** L 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 ASN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 155 GLN A 718 ASN A 936 ASN A1035 GLN A1053 GLN A1115 ASN A1182 ASN ** A1716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 306 GLN I 374 GLN I 496 GLN I 503 ASN ** O 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 631 GLN K 20 GLN K 213 ASN ** K 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 264 HIS ** K 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 494 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 702 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 207 ASN Q 318 HIS Y 106 GLN ** Y 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 184 GLN Y 367 GLN Y 390 GLN Y 442 GLN U 249 GLN U 448 GLN U 552 GLN V 292 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN Z 151 GLN Z 432 ASN ** R 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7687 moved from start: 0.2415 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 72969 Z= 0.232 Angle : 0.597 14.512 98762 Z= 0.298 Chirality : 0.041 0.234 10992 Planarity : 0.004 0.055 12596 Dihedral : 4.480 76.125 9731 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 10.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 3.83 % Allowed : 19.52 % Favored : 76.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.46 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 0.59 (0.09), residues: 8827 helix: 1.26 (0.07), residues: 5569 sheet: -0.07 (0.21), residues: 581 loop : -1.32 (0.12), residues: 2677 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.001 TRP N 232 HIS 0.011 0.001 HIS U 321 PHE 0.030 0.001 PHE Q 164 TYR 0.020 0.001 TYR U 403 ARG 0.011 0.000 ARG N 206 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2283 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1985 time to evaluate : 5.993 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: L 150 ASP cc_start: 0.7646 (m-30) cc_final: 0.7236 (m-30) REVERT: A 111 LEU cc_start: 0.8636 (pt) cc_final: 0.8379 (pp) REVERT: A 183 THR cc_start: 0.8403 (OUTLIER) cc_final: 0.8155 (p) REVERT: A 217 LEU cc_start: 0.8369 (mp) cc_final: 0.8142 (mm) REVERT: A 406 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7594 (mm-30) REVERT: A 416 THR cc_start: 0.8597 (OUTLIER) cc_final: 0.8386 (p) REVERT: A 455 VAL cc_start: 0.8753 (p) cc_final: 0.8487 (p) REVERT: A 459 GLU cc_start: 0.7407 (pp20) cc_final: 0.6902 (pp20) REVERT: A 671 ASN cc_start: 0.8219 (t0) cc_final: 0.7921 (t0) REVERT: A 711 LEU cc_start: 0.8887 (OUTLIER) cc_final: 0.8646 (mm) REVERT: A 757 THR cc_start: 0.7945 (p) cc_final: 0.7654 (m) REVERT: A 788 GLU cc_start: 0.7666 (mp0) cc_final: 0.7315 (mp0) REVERT: A 876 SER cc_start: 0.8558 (t) cc_final: 0.8195 (m) REVERT: A 972 GLU cc_start: 0.7835 (tm-30) cc_final: 0.7545 (tm-30) REVERT: A 1026 LEU cc_start: 0.8702 (OUTLIER) cc_final: 0.8472 (mm) REVERT: A 1030 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7632 (mt-10) REVERT: A 1065 GLU cc_start: 0.7505 (mm-30) cc_final: 0.7194 (mt-10) REVERT: A 1199 LYS cc_start: 0.8113 (ptmt) cc_final: 0.7716 (ptmt) REVERT: A 1311 SER cc_start: 0.8431 (m) cc_final: 0.8185 (p) REVERT: A 1393 MET cc_start: 0.8573 (tpt) cc_final: 0.8362 (tpt) REVERT: A 1432 GLN cc_start: 0.7517 (tp40) cc_final: 0.6731 (tp-100) REVERT: A 1436 GLU cc_start: 0.7149 (mt-10) cc_final: 0.6557 (mt-10) REVERT: A 1455 GLU cc_start: 0.7059 (tt0) cc_final: 0.6786 (pt0) REVERT: A 1480 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7613 (mt-10) REVERT: A 1635 GLU cc_start: 0.7562 (tm-30) cc_final: 0.7240 (tm-30) REVERT: A 1647 THR cc_start: 0.8478 (OUTLIER) cc_final: 0.8212 (p) REVERT: A 1664 LYS cc_start: 0.8748 (tptp) cc_final: 0.8461 (ttmm) REVERT: A 1693 LYS cc_start: 0.8265 (mtmm) cc_final: 0.8002 (mtpp) REVERT: A 1734 LYS cc_start: 0.8749 (mttm) cc_final: 0.8398 (mtpp) REVERT: A 1756 LYS cc_start: 0.8540 (ttmm) cc_final: 0.8285 (ttmm) REVERT: A 1777 GLU cc_start: 0.7733 (tm-30) cc_final: 0.7186 (tm-30) REVERT: A 1802 ARG cc_start: 0.8643 (ptt90) cc_final: 0.8412 (ptt180) REVERT: A 1842 SER cc_start: 0.8798 (p) cc_final: 0.8409 (m) REVERT: A 1850 CYS cc_start: 0.8100 (OUTLIER) cc_final: 0.7763 (m) REVERT: A 1867 CYS cc_start: 0.7962 (m) cc_final: 0.7674 (t) REVERT: A 1868 VAL cc_start: 0.8732 (p) cc_final: 0.8483 (t) REVERT: A 1881 GLN cc_start: 0.8214 (mm-40) cc_final: 0.7815 (mp10) REVERT: N 113 ASP cc_start: 0.7352 (m-30) cc_final: 0.6993 (m-30) REVERT: N 126 LEU cc_start: 0.7860 (mp) cc_final: 0.6728 (mm) REVERT: N 127 ARG cc_start: 0.6925 (mtt90) cc_final: 0.6460 (mtt90) REVERT: N 130 GLU cc_start: 0.7408 (OUTLIER) cc_final: 0.6995 (mp0) REVERT: N 179 CYS cc_start: 0.8222 (p) cc_final: 0.7954 (t) REVERT: N 212 TYR cc_start: 0.7816 (t80) cc_final: 0.7560 (t80) REVERT: N 214 ARG cc_start: 0.8116 (mtt-85) cc_final: 0.7872 (mmt-90) REVERT: N 242 GLN cc_start: 0.8364 (mm-40) cc_final: 0.8074 (mm-40) REVERT: N 278 ARG cc_start: 0.8229 (OUTLIER) cc_final: 0.7688 (tpp-160) REVERT: N 306 GLN cc_start: 0.5814 (OUTLIER) cc_final: 0.5217 (tm130) REVERT: N 323 ARG cc_start: 0.7603 (ttt90) cc_final: 0.7271 (ttt90) REVERT: N 334 ARG cc_start: 0.7681 (ptp90) cc_final: 0.7462 (ttp80) REVERT: N 349 ARG cc_start: 0.8557 (OUTLIER) cc_final: 0.8017 (ttm-80) REVERT: N 350 ASP cc_start: 0.7716 (p0) cc_final: 0.7391 (p0) REVERT: N 367 ARG cc_start: 0.8032 (ptp-170) cc_final: 0.7794 (ptp-170) REVERT: N 369 ASP cc_start: 0.7379 (p0) cc_final: 0.7017 (p0) REVERT: N 370 GLN cc_start: 0.7996 (mm-40) cc_final: 0.7737 (mm-40) REVERT: N 417 LEU cc_start: 0.8730 (tp) cc_final: 0.8496 (tp) REVERT: N 418 GLU cc_start: 0.7579 (tm-30) cc_final: 0.7156 (tm-30) REVERT: N 419 VAL cc_start: 0.8266 (t) cc_final: 0.7592 (t) REVERT: N 433 ASP cc_start: 0.7751 (p0) cc_final: 0.7514 (p0) REVERT: N 478 GLU cc_start: 0.7614 (tp30) cc_final: 0.7126 (tp30) REVERT: N 504 LEU cc_start: 0.7624 (mt) cc_final: 0.7327 (mt) REVERT: N 538 GLU cc_start: 0.7795 (tm-30) cc_final: 0.7478 (tm-30) REVERT: N 540 ARG cc_start: 0.6614 (OUTLIER) cc_final: 0.6154 (pmt-80) REVERT: N 543 GLU cc_start: 0.7803 (pt0) cc_final: 0.7290 (pp20) REVERT: N 563 ASP cc_start: 0.7782 (t70) cc_final: 0.7515 (t0) REVERT: N 576 GLU cc_start: 0.6743 (OUTLIER) cc_final: 0.6431 (pp20) REVERT: N 696 MET cc_start: 0.8535 (tpp) cc_final: 0.8141 (tpp) REVERT: I 12 ARG cc_start: 0.7909 (ttp80) cc_final: 0.7612 (mtp85) REVERT: I 16 GLU cc_start: 0.7555 (tt0) cc_final: 0.7226 (tt0) REVERT: I 97 LYS cc_start: 0.8092 (mtpt) cc_final: 0.7880 (mtpt) REVERT: I 111 SER cc_start: 0.8182 (m) cc_final: 0.7945 (p) REVERT: I 158 GLU cc_start: 0.6969 (pp20) cc_final: 0.6484 (tm-30) REVERT: I 166 LYS cc_start: 0.7804 (mmpt) cc_final: 0.7574 (mmpt) REVERT: I 167 LEU cc_start: 0.8232 (tp) cc_final: 0.8028 (tt) REVERT: I 170 ASP cc_start: 0.7536 (t0) cc_final: 0.6331 (t0) REVERT: I 192 MET cc_start: 0.7953 (OUTLIER) cc_final: 0.7111 (mtp) REVERT: I 213 ASP cc_start: 0.7322 (t70) cc_final: 0.7096 (t70) REVERT: I 220 VAL cc_start: 0.8610 (OUTLIER) cc_final: 0.8204 (m) REVERT: I 234 PHE cc_start: 0.8372 (m-80) cc_final: 0.8081 (m-80) REVERT: I 298 THR cc_start: 0.8391 (t) cc_final: 0.8132 (p) REVERT: I 420 TRP cc_start: 0.8545 (t60) cc_final: 0.8236 (t60) REVERT: I 425 MET cc_start: 0.7717 (mtm) cc_final: 0.7432 (mtm) REVERT: I 480 LYS cc_start: 0.8080 (mtmm) cc_final: 0.7658 (mttm) REVERT: I 498 TYR cc_start: 0.8418 (m-80) cc_final: 0.7999 (m-80) REVERT: I 538 GLN cc_start: 0.8126 (pp30) cc_final: 0.7649 (tm-30) REVERT: I 561 ARG cc_start: 0.7458 (mtm180) cc_final: 0.7052 (mtt180) REVERT: I 615 LEU cc_start: 0.7760 (OUTLIER) cc_final: 0.7090 (pp) REVERT: I 632 ARG cc_start: 0.8517 (ttp-110) cc_final: 0.8246 (ttm110) REVERT: I 647 GLU cc_start: 0.7820 (tp30) cc_final: 0.6985 (tp30) REVERT: I 666 LEU cc_start: 0.8520 (tp) cc_final: 0.7913 (tt) REVERT: I 685 PHE cc_start: 0.7227 (t80) cc_final: 0.6832 (t80) REVERT: I 705 MET cc_start: 0.7486 (mpp) cc_final: 0.7158 (mpp) REVERT: I 709 LYS cc_start: 0.8286 (ttpt) cc_final: 0.8068 (ttpt) REVERT: I 717 MET cc_start: 0.4406 (tmm) cc_final: 0.4070 (tmm) REVERT: I 745 GLU cc_start: 0.7764 (mt-10) cc_final: 0.7526 (mt-10) REVERT: I 746 MET cc_start: 0.8425 (mmm) cc_final: 0.8173 (mpm) REVERT: O 109 GLU cc_start: 0.7120 (mm-30) cc_final: 0.6647 (mm-30) REVERT: O 114 ASP cc_start: 0.7463 (m-30) cc_final: 0.7246 (m-30) REVERT: O 239 GLU cc_start: 0.7789 (mm-30) cc_final: 0.7483 (mm-30) REVERT: O 249 ASP cc_start: 0.7616 (t0) cc_final: 0.7321 (t0) REVERT: O 252 GLU cc_start: 0.8219 (mp0) cc_final: 0.7820 (mp0) REVERT: O 326 GLU cc_start: 0.7737 (pt0) cc_final: 0.7401 (pt0) REVERT: O 334 SER cc_start: 0.8037 (m) cc_final: 0.7663 (t) REVERT: O 387 GLN cc_start: 0.8565 (tt0) cc_final: 0.8344 (tt0) REVERT: O 400 ASP cc_start: 0.7125 (m-30) cc_final: 0.6833 (m-30) REVERT: O 508 MET cc_start: 0.8909 (mtt) cc_final: 0.8582 (mtp) REVERT: O 518 ARG cc_start: 0.8456 (OUTLIER) cc_final: 0.7994 (ttt180) REVERT: O 678 TYR cc_start: 0.8417 (m-10) cc_final: 0.8160 (m-80) REVERT: O 726 LYS cc_start: 0.8223 (mtmt) cc_final: 0.7928 (mmmm) REVERT: K 179 GLN cc_start: 0.8196 (tp-100) cc_final: 0.7981 (tp40) REVERT: K 420 THR cc_start: 0.8501 (m) cc_final: 0.8272 (p) REVERT: K 430 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7849 (tm-30) REVERT: K 487 TYR cc_start: 0.8567 (t80) cc_final: 0.8045 (t80) REVERT: K 511 ASP cc_start: 0.7615 (p0) cc_final: 0.7393 (p0) REVERT: K 527 ILE cc_start: 0.8573 (mt) cc_final: 0.8357 (mp) REVERT: M 66 HIS cc_start: 0.8166 (t70) cc_final: 0.7951 (t70) REVERT: H 85 LEU cc_start: 0.8574 (tp) cc_final: 0.8357 (mt) REVERT: J 14 GLN cc_start: 0.8535 (OUTLIER) cc_final: 0.8290 (mt0) REVERT: J 136 GLU cc_start: 0.6866 (OUTLIER) cc_final: 0.6641 (mp0) REVERT: J 565 ASN cc_start: 0.8326 (p0) cc_final: 0.7873 (p0) REVERT: J 655 GLU cc_start: 0.7376 (tm-30) cc_final: 0.7021 (tp30) REVERT: J 686 GLU cc_start: 0.7323 (tp30) cc_final: 0.7070 (tm-30) REVERT: J 709 ARG cc_start: 0.7908 (OUTLIER) cc_final: 0.7084 (ttm-80) REVERT: J 724 GLN cc_start: 0.7885 (tp-100) cc_final: 0.7608 (tm-30) REVERT: J 748 LYS cc_start: 0.8379 (ttpp) cc_final: 0.8154 (ttmm) REVERT: J 753 THR cc_start: 0.8414 (t) cc_final: 0.8200 (m) REVERT: P 123 HIS cc_start: 0.8332 (t-90) cc_final: 0.7982 (t70) REVERT: P 127 LYS cc_start: 0.8517 (mtpp) cc_final: 0.8251 (mtpp) REVERT: P 129 ASP cc_start: 0.7311 (t0) cc_final: 0.7036 (t0) REVERT: P 150 SER cc_start: 0.8399 (OUTLIER) cc_final: 0.8064 (p) REVERT: P 163 ASP cc_start: 0.7726 (OUTLIER) cc_final: 0.7498 (t70) REVERT: P 452 PHE cc_start: 0.7842 (t80) cc_final: 0.7595 (t80) REVERT: P 468 GLU cc_start: 0.7758 (mp0) cc_final: 0.7464 (mp0) REVERT: P 507 ARG cc_start: 0.8210 (ttt-90) cc_final: 0.7864 (ttt-90) REVERT: P 511 GLU cc_start: 0.7810 (mm-30) cc_final: 0.7467 (mm-30) REVERT: P 548 LYS cc_start: 0.8072 (mttt) cc_final: 0.7871 (mtmt) REVERT: P 610 GLU cc_start: 0.8148 (mm-30) cc_final: 0.7895 (mm-30) REVERT: P 730 LYS cc_start: 0.8559 (tttt) cc_final: 0.8261 (tttp) REVERT: P 735 LYS cc_start: 0.8470 (mttt) cc_final: 0.8225 (mttt) REVERT: P 748 LYS cc_start: 0.8157 (tmtt) cc_final: 0.7817 (ttpp) REVERT: P 758 MET cc_start: 0.7096 (OUTLIER) cc_final: 0.6740 (tpp) REVERT: Q 12 GLN cc_start: 0.8036 (tm-30) cc_final: 0.7582 (tm-30) REVERT: Q 39 ASP cc_start: 0.7422 (OUTLIER) cc_final: 0.7184 (p0) REVERT: Q 128 ILE cc_start: 0.8164 (tp) cc_final: 0.7831 (tp) REVERT: Q 141 ASP cc_start: 0.8276 (OUTLIER) cc_final: 0.8059 (m-30) REVERT: Q 183 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7655 (mt-10) REVERT: Q 192 LYS cc_start: 0.8400 (tmtt) cc_final: 0.8098 (tmtt) REVERT: Q 195 ASN cc_start: 0.8000 (t0) cc_final: 0.7638 (t0) REVERT: Q 196 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7792 (mm-30) REVERT: Q 283 GLU cc_start: 0.7865 (tt0) cc_final: 0.7587 (tt0) REVERT: Q 362 GLN cc_start: 0.8370 (OUTLIER) cc_final: 0.7377 (tp40) REVERT: Q 377 GLU cc_start: 0.8536 (mm-30) cc_final: 0.7937 (mp0) REVERT: Q 380 LEU cc_start: 0.8325 (mt) cc_final: 0.8096 (mp) REVERT: Q 383 ASN cc_start: 0.8015 (t0) cc_final: 0.7806 (t0) REVERT: Q 395 LEU cc_start: 0.8655 (OUTLIER) cc_final: 0.8383 (tt) REVERT: Q 423 LYS cc_start: 0.8250 (tptt) cc_final: 0.7445 (tptp) REVERT: Q 427 ASP cc_start: 0.7775 (m-30) cc_final: 0.7355 (m-30) REVERT: Y 44 MET cc_start: 0.8168 (mtm) cc_final: 0.7945 (mtm) REVERT: Y 78 GLN cc_start: 0.8405 (pt0) cc_final: 0.8111 (pt0) REVERT: Y 99 LYS cc_start: 0.8262 (mptt) cc_final: 0.7648 (mmmm) REVERT: Y 199 CYS cc_start: 0.7748 (p) cc_final: 0.7494 (p) REVERT: Y 232 ASN cc_start: 0.8330 (t0) cc_final: 0.7989 (t0) REVERT: Y 308 MET cc_start: 0.8399 (mmp) cc_final: 0.6990 (mmm) REVERT: Y 336 ASP cc_start: 0.8405 (t70) cc_final: 0.7961 (t0) REVERT: Y 370 SER cc_start: 0.8172 (m) cc_final: 0.7951 (t) REVERT: Y 384 ARG cc_start: 0.8095 (ptm-80) cc_final: 0.7792 (ptm-80) REVERT: Y 401 ARG cc_start: 0.7639 (tmm-80) cc_final: 0.7307 (tmm-80) REVERT: Y 418 LEU cc_start: 0.8127 (mm) cc_final: 0.7729 (mt) REVERT: Y 447 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.7598 (tt) REVERT: Y 451 CYS cc_start: 0.7998 (m) cc_final: 0.7694 (m) REVERT: Y 462 LYS cc_start: 0.8105 (tmmt) cc_final: 0.7534 (tmmt) REVERT: Y 463 THR cc_start: 0.8104 (t) cc_final: 0.7438 (p) REVERT: Y 517 ASP cc_start: 0.7744 (m-30) cc_final: 0.7512 (m-30) REVERT: Y 542 ASP cc_start: 0.7667 (t0) cc_final: 0.7411 (t0) REVERT: Y 551 LYS cc_start: 0.8040 (ttmt) cc_final: 0.7806 (ptmm) REVERT: U 82 GLN cc_start: 0.8566 (tp40) cc_final: 0.8160 (tp40) REVERT: U 95 ASP cc_start: 0.8036 (m-30) cc_final: 0.7809 (m-30) REVERT: U 107 HIS cc_start: 0.8110 (t-90) cc_final: 0.7824 (t70) REVERT: U 129 LYS cc_start: 0.8071 (ttmm) cc_final: 0.7822 (tppt) REVERT: U 130 LYS cc_start: 0.8419 (ttpp) cc_final: 0.8103 (ttmm) REVERT: U 153 GLU cc_start: 0.7600 (mt-10) cc_final: 0.7381 (mm-30) REVERT: U 218 MET cc_start: 0.7881 (mtm) cc_final: 0.7602 (mtp) REVERT: U 252 GLN cc_start: 0.8252 (tp-100) cc_final: 0.7565 (tp-100) REVERT: U 253 ASN cc_start: 0.8514 (t0) cc_final: 0.8169 (t0) REVERT: U 256 ASP cc_start: 0.7737 (m-30) cc_final: 0.7298 (m-30) REVERT: U 288 GLU cc_start: 0.7673 (tm-30) cc_final: 0.7254 (tm-30) REVERT: U 333 THR cc_start: 0.8336 (OUTLIER) cc_final: 0.8049 (m) REVERT: U 445 LYS cc_start: 0.8186 (OUTLIER) cc_final: 0.7971 (mtmm) REVERT: U 454 LYS cc_start: 0.8148 (mtpt) cc_final: 0.7889 (mtpt) REVERT: U 460 TYR cc_start: 0.8251 (t80) cc_final: 0.7921 (t80) REVERT: U 468 MET cc_start: 0.7792 (mmm) cc_final: 0.7477 (mmm) REVERT: V 31 GLU cc_start: 0.7314 (mm-30) cc_final: 0.7109 (mm-30) REVERT: V 84 MET cc_start: 0.8424 (tpp) cc_final: 0.7779 (tpt) REVERT: V 138 LEU cc_start: 0.8654 (OUTLIER) cc_final: 0.8415 (tp) REVERT: V 155 ARG cc_start: 0.8410 (tmm-80) cc_final: 0.8038 (ttt-90) REVERT: V 160 LYS cc_start: 0.8543 (ttmt) cc_final: 0.8244 (mtpm) REVERT: V 161 LYS cc_start: 0.8348 (OUTLIER) cc_final: 0.8076 (mttp) REVERT: V 220 LYS cc_start: 0.7968 (mttp) cc_final: 0.7620 (mttp) REVERT: V 230 LYS cc_start: 0.8491 (tttt) cc_final: 0.8215 (ttpp) REVERT: V 243 LEU cc_start: 0.8273 (mm) cc_final: 0.8061 (mt) REVERT: V 293 ASP cc_start: 0.7571 (t0) cc_final: 0.7220 (t70) REVERT: V 417 TYR cc_start: 0.7967 (OUTLIER) cc_final: 0.7283 (m-80) REVERT: V 435 MET cc_start: 0.8655 (OUTLIER) cc_final: 0.7744 (mmt) REVERT: V 441 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7614 (mm-30) REVERT: V 451 GLU cc_start: 0.8060 (mp0) cc_final: 0.7614 (mp0) REVERT: Z 63 MET cc_start: 0.8370 (ttm) cc_final: 0.8113 (ttp) REVERT: Z 85 ASP cc_start: 0.7682 (p0) cc_final: 0.7244 (p0) REVERT: Z 99 LYS cc_start: 0.8497 (mmtp) cc_final: 0.7973 (mmtp) REVERT: Z 142 MET cc_start: 0.8286 (OUTLIER) cc_final: 0.8047 (mtm) REVERT: Z 166 GLN cc_start: 0.8254 (mp10) cc_final: 0.7520 (mp10) REVERT: Z 184 GLN cc_start: 0.7828 (mt0) cc_final: 0.7512 (mt0) REVERT: Z 190 THR cc_start: 0.8536 (m) cc_final: 0.8117 (p) REVERT: Z 222 MET cc_start: 0.7611 (tpp) cc_final: 0.7170 (tpp) REVERT: Z 233 LEU cc_start: 0.7533 (mt) cc_final: 0.7236 (tm) REVERT: Z 286 ASP cc_start: 0.7574 (p0) cc_final: 0.7187 (p0) REVERT: Z 301 ASP cc_start: 0.7574 (p0) cc_final: 0.7307 (p0) REVERT: Z 357 ARG cc_start: 0.6614 (ttp-110) cc_final: 0.6258 (ttm110) REVERT: Z 364 LYS cc_start: 0.8351 (tptm) cc_final: 0.8014 (tptm) REVERT: Z 366 ILE cc_start: 0.8448 (tp) cc_final: 0.7964 (tp) REVERT: Z 374 GLN cc_start: 0.7875 (tp40) cc_final: 0.7445 (tp40) REVERT: Z 376 LEU cc_start: 0.8318 (tp) cc_final: 0.7891 (tp) REVERT: Z 391 GLU cc_start: 0.7374 (mt-10) cc_final: 0.7048 (mt-10) REVERT: Z 393 ILE cc_start: 0.7646 (tp) cc_final: 0.7391 (tp) REVERT: R 7 ARG cc_start: 0.7512 (ttm110) cc_final: 0.6644 (ttm110) REVERT: R 96 LYS cc_start: 0.8843 (mttm) cc_final: 0.8615 (mttt) REVERT: R 107 VAL cc_start: 0.8115 (m) cc_final: 0.7751 (t) REVERT: R 225 LEU cc_start: 0.1914 (OUTLIER) cc_final: 0.1665 (tt) REVERT: C 1 MET cc_start: 0.7040 (tmm) cc_final: 0.6561 (tmm) outliers start: 298 outliers final: 157 residues processed: 2110 average time/residue: 1.5972 time to fit residues: 4425.1985 Evaluate side-chains 2137 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 1944 time to evaluate : 5.913 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain L residue 176 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 183 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 260 ASP Chi-restraints excluded: chain A residue 416 THR Chi-restraints excluded: chain A residue 420 ILE Chi-restraints excluded: chain A residue 473 ASN Chi-restraints excluded: chain A residue 474 ILE Chi-restraints excluded: chain A residue 482 VAL Chi-restraints excluded: chain A residue 614 THR Chi-restraints excluded: chain A residue 623 GLN Chi-restraints excluded: chain A residue 711 LEU Chi-restraints excluded: chain A residue 730 LEU Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 888 VAL Chi-restraints excluded: chain A residue 941 LEU Chi-restraints excluded: chain A residue 1018 ASP Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1048 ARG Chi-restraints excluded: chain A residue 1120 LEU Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1318 ASP Chi-restraints excluded: chain A residue 1441 LEU Chi-restraints excluded: chain A residue 1480 GLU Chi-restraints excluded: chain A residue 1503 ASN Chi-restraints excluded: chain A residue 1624 VAL Chi-restraints excluded: chain A residue 1647 THR Chi-restraints excluded: chain A residue 1666 ILE Chi-restraints excluded: chain A residue 1677 LEU Chi-restraints excluded: chain A residue 1726 ARG Chi-restraints excluded: chain A residue 1812 TRP Chi-restraints excluded: chain A residue 1822 SER Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1929 LEU Chi-restraints excluded: chain N residue 130 GLU Chi-restraints excluded: chain N residue 172 MET Chi-restraints excluded: chain N residue 227 ASP Chi-restraints excluded: chain N residue 261 VAL Chi-restraints excluded: chain N residue 278 ARG Chi-restraints excluded: chain N residue 306 GLN Chi-restraints excluded: chain N residue 349 ARG Chi-restraints excluded: chain N residue 394 CYS Chi-restraints excluded: chain N residue 434 THR Chi-restraints excluded: chain N residue 499 SER Chi-restraints excluded: chain N residue 515 PHE Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 564 MET Chi-restraints excluded: chain N residue 573 ASN Chi-restraints excluded: chain N residue 576 GLU Chi-restraints excluded: chain N residue 687 MET Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 192 MET Chi-restraints excluded: chain I residue 205 CYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 237 GLU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 288 THR Chi-restraints excluded: chain I residue 337 ILE Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 586 LEU Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 615 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 714 LEU Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 243 LEU Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain O residue 369 VAL Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 518 ARG Chi-restraints excluded: chain O residue 533 THR Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 593 ARG Chi-restraints excluded: chain O residue 624 VAL Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 704 VAL Chi-restraints excluded: chain O residue 732 ARG Chi-restraints excluded: chain O residue 752 ILE Chi-restraints excluded: chain S residue 335 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain K residue 351 ASP Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 415 ASN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain K residue 472 LEU Chi-restraints excluded: chain K residue 525 MET Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 14 GLN Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 68 THR Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 90 GLN Chi-restraints excluded: chain J residue 136 GLU Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 629 ARG Chi-restraints excluded: chain J residue 675 ILE Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain J residue 764 MET Chi-restraints excluded: chain P residue 62 LYS Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 161 LYS Chi-restraints excluded: chain P residue 163 ASP Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 170 PHE Chi-restraints excluded: chain P residue 537 GLU Chi-restraints excluded: chain P residue 584 ASP Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 662 LEU Chi-restraints excluded: chain P residue 721 SER Chi-restraints excluded: chain P residue 727 GLU Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain P residue 758 MET Chi-restraints excluded: chain Q residue 39 ASP Chi-restraints excluded: chain Q residue 141 ASP Chi-restraints excluded: chain Q residue 157 LEU Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 172 SER Chi-restraints excluded: chain Q residue 185 LEU Chi-restraints excluded: chain Q residue 200 LEU Chi-restraints excluded: chain Q residue 311 MET Chi-restraints excluded: chain Q residue 362 GLN Chi-restraints excluded: chain Q residue 395 LEU Chi-restraints excluded: chain Q residue 430 GLU Chi-restraints excluded: chain Q residue 442 ASP Chi-restraints excluded: chain Y residue 35 MET Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 212 LEU Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 447 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 498 LEU Chi-restraints excluded: chain Y residue 552 MET Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 215 ASP Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 297 ILE Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 444 GLU Chi-restraints excluded: chain U residue 445 LYS Chi-restraints excluded: chain U residue 462 VAL Chi-restraints excluded: chain U residue 508 GLU Chi-restraints excluded: chain U residue 518 GLN Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain V residue 79 GLU Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 161 LYS Chi-restraints excluded: chain V residue 325 GLU Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 435 MET Chi-restraints excluded: chain V residue 475 LYS Chi-restraints excluded: chain Z residue 108 LYS Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 142 MET Chi-restraints excluded: chain Z residue 165 ARG Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 276 SER Chi-restraints excluded: chain Z residue 308 MET Chi-restraints excluded: chain Z residue 310 VAL Chi-restraints excluded: chain Z residue 369 ASN Chi-restraints excluded: chain R residue 56 ASN Chi-restraints excluded: chain R residue 200 VAL Chi-restraints excluded: chain R residue 205 LEU Chi-restraints excluded: chain R residue 225 LEU Chi-restraints excluded: chain R residue 382 ILE Chi-restraints excluded: chain R residue 436 VAL Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 73 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 884 random chunks: chunk 824 optimal weight: 9.9990 chunk 96 optimal weight: 0.8980 chunk 487 optimal weight: 0.4980 chunk 624 optimal weight: 0.8980 chunk 483 optimal weight: 0.1980 chunk 719 optimal weight: 5.9990 chunk 477 optimal weight: 0.3980 chunk 852 optimal weight: 40.0000 chunk 533 optimal weight: 0.5980 chunk 519 optimal weight: 2.9990 chunk 393 optimal weight: 1.9990 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 65 ASN L 100 ASN L 147 ASN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 155 GLN A 155 GLN A 160 ASN A 449 GLN A 718 ASN A 936 ASN A1035 GLN A1115 ASN A1182 ASN A1481 ASN ** A1716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1875 GLN ** N 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 374 GLN I 496 GLN I 503 ASN I 531 ASN I 582 ASN ** I 696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 440 GLN K 20 GLN ** K 213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 6 GLN J 494 HIS P 166 GLN ** P 702 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 207 ASN Q 318 HIS Q 352 GLN ** Y 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 442 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 249 GLN U 448 GLN V 292 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 151 GLN ** R 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 78 GLN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7665 moved from start: 0.2571 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 72969 Z= 0.174 Angle : 0.586 15.154 98762 Z= 0.291 Chirality : 0.040 0.282 10992 Planarity : 0.004 0.055 12596 Dihedral : 4.270 45.378 9728 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 10.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 3.40 % Allowed : 20.75 % Favored : 75.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.46 % 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: 0.76 (0.09), residues: 8827 helix: 1.42 (0.07), residues: 5571 sheet: -0.01 (0.21), residues: 581 loop : -1.31 (0.12), residues: 2675 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.001 TRP N 232 HIS 0.009 0.001 HIS U 321 PHE 0.031 0.001 PHE Q 164 TYR 0.020 0.001 TYR Y 410 ARG 0.014 0.000 ARG I 419 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2271 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 2006 time to evaluate : 5.871 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: L 44 GLN cc_start: 0.8582 (mm-40) cc_final: 0.8313 (mm-40) REVERT: L 150 ASP cc_start: 0.7633 (m-30) cc_final: 0.7217 (m-30) REVERT: A 111 LEU cc_start: 0.8639 (pt) cc_final: 0.8387 (pp) REVERT: A 183 THR cc_start: 0.8205 (OUTLIER) cc_final: 0.7961 (p) REVERT: A 406 GLU cc_start: 0.7946 (mm-30) cc_final: 0.7612 (mm-30) REVERT: A 416 THR cc_start: 0.8593 (OUTLIER) cc_final: 0.8356 (p) REVERT: A 447 GLU cc_start: 0.7652 (tt0) cc_final: 0.7300 (tp30) REVERT: A 455 VAL cc_start: 0.8726 (p) cc_final: 0.8467 (p) REVERT: A 459 GLU cc_start: 0.7374 (pp20) cc_final: 0.6850 (pp20) REVERT: A 471 VAL cc_start: 0.8721 (m) cc_final: 0.8469 (t) REVERT: A 671 ASN cc_start: 0.8225 (t0) cc_final: 0.7935 (t0) REVERT: A 711 LEU cc_start: 0.8851 (OUTLIER) cc_final: 0.8630 (mm) REVERT: A 788 GLU cc_start: 0.7640 (mp0) cc_final: 0.7269 (mp0) REVERT: A 972 GLU cc_start: 0.7819 (tm-30) cc_final: 0.7530 (tm-30) REVERT: A 1026 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8463 (mm) REVERT: A 1030 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7616 (mt-10) REVERT: A 1065 GLU cc_start: 0.7432 (mm-30) cc_final: 0.7182 (mt-10) REVERT: A 1199 LYS cc_start: 0.8087 (ptmt) cc_final: 0.7686 (ptmt) REVERT: A 1311 SER cc_start: 0.8427 (m) cc_final: 0.8165 (p) REVERT: A 1393 MET cc_start: 0.8543 (tpt) cc_final: 0.8330 (tpt) REVERT: A 1432 GLN cc_start: 0.7464 (tp40) cc_final: 0.6734 (tp-100) REVERT: A 1436 GLU cc_start: 0.7118 (mt-10) cc_final: 0.6550 (mt-10) REVERT: A 1455 GLU cc_start: 0.7000 (tt0) cc_final: 0.6720 (pt0) REVERT: A 1480 GLU cc_start: 0.7851 (OUTLIER) cc_final: 0.7631 (mt-10) REVERT: A 1635 GLU cc_start: 0.7549 (tm-30) cc_final: 0.7260 (tm-30) REVERT: A 1647 THR cc_start: 0.8435 (OUTLIER) cc_final: 0.8190 (p) REVERT: A 1693 LYS cc_start: 0.8288 (mtmm) cc_final: 0.8014 (mtpp) REVERT: A 1734 LYS cc_start: 0.8728 (mttm) cc_final: 0.8376 (mtpp) REVERT: A 1756 LYS cc_start: 0.8535 (ttmm) cc_final: 0.8285 (ttmm) REVERT: A 1777 GLU cc_start: 0.7697 (tm-30) cc_final: 0.7158 (tm-30) REVERT: A 1802 ARG cc_start: 0.8620 (ptt90) cc_final: 0.8396 (ptt180) REVERT: A 1842 SER cc_start: 0.8798 (p) cc_final: 0.8393 (m) REVERT: A 1850 CYS cc_start: 0.8070 (OUTLIER) cc_final: 0.7739 (m) REVERT: A 1865 ASP cc_start: 0.7844 (t0) cc_final: 0.7608 (t0) REVERT: A 1867 CYS cc_start: 0.7902 (m) cc_final: 0.7636 (t) REVERT: A 1868 VAL cc_start: 0.8721 (p) cc_final: 0.8449 (t) REVERT: A 1881 GLN cc_start: 0.8221 (mm-40) cc_final: 0.7808 (mp10) REVERT: A 1925 VAL cc_start: 0.8857 (p) cc_final: 0.8616 (m) REVERT: A 1930 ARG cc_start: 0.8063 (mpt180) cc_final: 0.7713 (mpt180) REVERT: N 113 ASP cc_start: 0.7329 (m-30) cc_final: 0.6986 (m-30) REVERT: N 126 LEU cc_start: 0.7845 (mp) cc_final: 0.6728 (mm) REVERT: N 127 ARG cc_start: 0.6955 (mtt90) cc_final: 0.6475 (mtt90) REVERT: N 130 GLU cc_start: 0.7381 (OUTLIER) cc_final: 0.6977 (mp0) REVERT: N 179 CYS cc_start: 0.8230 (p) cc_final: 0.7956 (t) REVERT: N 212 TYR cc_start: 0.7799 (t80) cc_final: 0.7555 (t80) REVERT: N 214 ARG cc_start: 0.8133 (mtt-85) cc_final: 0.7847 (mmt-90) REVERT: N 242 GLN cc_start: 0.8330 (mm-40) cc_final: 0.8044 (mm-40) REVERT: N 273 MET cc_start: 0.7483 (OUTLIER) cc_final: 0.7258 (ttp) REVERT: N 302 LYS cc_start: 0.8339 (tptp) cc_final: 0.8087 (tptp) REVERT: N 323 ARG cc_start: 0.7587 (ttt90) cc_final: 0.7228 (ttt90) REVERT: N 338 SER cc_start: 0.8505 (m) cc_final: 0.8285 (p) REVERT: N 349 ARG cc_start: 0.8552 (OUTLIER) cc_final: 0.8019 (ttm-80) REVERT: N 350 ASP cc_start: 0.7678 (p0) cc_final: 0.7254 (p0) REVERT: N 369 ASP cc_start: 0.7362 (p0) cc_final: 0.7046 (p0) REVERT: N 417 LEU cc_start: 0.8678 (tp) cc_final: 0.8452 (tp) REVERT: N 418 GLU cc_start: 0.7602 (tm-30) cc_final: 0.7176 (tm-30) REVERT: N 419 VAL cc_start: 0.8264 (t) cc_final: 0.7608 (t) REVERT: N 433 ASP cc_start: 0.7736 (p0) cc_final: 0.7492 (p0) REVERT: N 478 GLU cc_start: 0.7614 (tp30) cc_final: 0.7123 (tp30) REVERT: N 504 LEU cc_start: 0.7602 (mt) cc_final: 0.7288 (mt) REVERT: N 538 GLU cc_start: 0.7824 (tm-30) cc_final: 0.7564 (tm-30) REVERT: N 540 ARG cc_start: 0.6664 (OUTLIER) cc_final: 0.6153 (pmt-80) REVERT: N 543 GLU cc_start: 0.7808 (pt0) cc_final: 0.7243 (pp20) REVERT: N 563 ASP cc_start: 0.7714 (t70) cc_final: 0.7424 (t0) REVERT: N 576 GLU cc_start: 0.6747 (OUTLIER) cc_final: 0.6440 (pp20) REVERT: N 696 MET cc_start: 0.8555 (tpp) cc_final: 0.8122 (tpp) REVERT: I 12 ARG cc_start: 0.7919 (ttp80) cc_final: 0.7625 (mtp85) REVERT: I 16 GLU cc_start: 0.7472 (tt0) cc_final: 0.7231 (tt0) REVERT: I 97 LYS cc_start: 0.8066 (mtpt) cc_final: 0.7859 (mtpt) REVERT: I 111 SER cc_start: 0.8161 (m) cc_final: 0.7950 (p) REVERT: I 158 GLU cc_start: 0.6884 (pp20) cc_final: 0.6363 (tm-30) REVERT: I 167 LEU cc_start: 0.8225 (tp) cc_final: 0.8001 (tt) REVERT: I 170 ASP cc_start: 0.7515 (t0) cc_final: 0.7188 (t0) REVERT: I 213 ASP cc_start: 0.7372 (t70) cc_final: 0.6919 (t0) REVERT: I 220 VAL cc_start: 0.8607 (OUTLIER) cc_final: 0.8205 (m) REVERT: I 234 PHE cc_start: 0.8336 (m-80) cc_final: 0.8074 (m-80) REVERT: I 298 THR cc_start: 0.8393 (t) cc_final: 0.8139 (p) REVERT: I 420 TRP cc_start: 0.8552 (t60) cc_final: 0.8262 (t60) REVERT: I 425 MET cc_start: 0.7721 (mtm) cc_final: 0.7453 (mtm) REVERT: I 480 LYS cc_start: 0.8087 (mtmm) cc_final: 0.7669 (mttm) REVERT: I 498 TYR cc_start: 0.8401 (m-80) cc_final: 0.7940 (m-80) REVERT: I 538 GLN cc_start: 0.8119 (pp30) cc_final: 0.7746 (tm-30) REVERT: I 557 TYR cc_start: 0.7485 (p90) cc_final: 0.7154 (p90) REVERT: I 561 ARG cc_start: 0.7463 (mtm180) cc_final: 0.6915 (mtm180) REVERT: I 632 ARG cc_start: 0.8522 (ttp-110) cc_final: 0.8273 (ttm110) REVERT: I 647 GLU cc_start: 0.7783 (tp30) cc_final: 0.7208 (tp30) REVERT: I 666 LEU cc_start: 0.8480 (tp) cc_final: 0.8067 (tt) REVERT: I 685 PHE cc_start: 0.7185 (t80) cc_final: 0.6866 (t80) REVERT: I 690 SER cc_start: 0.8526 (m) cc_final: 0.8054 (p) REVERT: I 705 MET cc_start: 0.7479 (mpp) cc_final: 0.7164 (mpp) REVERT: I 709 LYS cc_start: 0.8291 (ttpt) cc_final: 0.8066 (ttpt) REVERT: I 717 MET cc_start: 0.4272 (tmm) cc_final: 0.3967 (tmm) REVERT: I 742 ARG cc_start: 0.7829 (ttm170) cc_final: 0.7414 (ttm170) REVERT: O 109 GLU cc_start: 0.7135 (mm-30) cc_final: 0.6704 (mm-30) REVERT: O 114 ASP cc_start: 0.7418 (m-30) cc_final: 0.7190 (m-30) REVERT: O 239 GLU cc_start: 0.7779 (mm-30) cc_final: 0.7485 (mm-30) REVERT: O 249 ASP cc_start: 0.7586 (t0) cc_final: 0.7294 (t0) REVERT: O 252 GLU cc_start: 0.8198 (mp0) cc_final: 0.7819 (mp0) REVERT: O 326 GLU cc_start: 0.7652 (pt0) cc_final: 0.7300 (pt0) REVERT: O 334 SER cc_start: 0.7953 (m) cc_final: 0.7573 (t) REVERT: O 387 GLN cc_start: 0.8555 (tt0) cc_final: 0.8346 (tt0) REVERT: O 400 ASP cc_start: 0.7091 (m-30) cc_final: 0.6810 (m-30) REVERT: O 508 MET cc_start: 0.8900 (mtt) cc_final: 0.8572 (mtp) REVERT: O 579 MET cc_start: 0.8314 (tpp) cc_final: 0.8101 (tpt) REVERT: O 672 VAL cc_start: 0.8830 (t) cc_final: 0.8459 (p) REVERT: O 678 TYR cc_start: 0.8412 (m-10) cc_final: 0.8128 (m-80) REVERT: O 726 LYS cc_start: 0.8215 (mtmt) cc_final: 0.7931 (mmmm) REVERT: K 168 ASP cc_start: 0.8054 (t70) cc_final: 0.7774 (t0) REVERT: K 201 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8387 (tt) REVERT: K 220 ILE cc_start: 0.8165 (mt) cc_final: 0.7904 (tp) REVERT: K 325 LYS cc_start: 0.8328 (OUTLIER) cc_final: 0.7854 (ttpt) REVERT: K 430 GLU cc_start: 0.8086 (mm-30) cc_final: 0.7852 (tm-30) REVERT: K 487 TYR cc_start: 0.8555 (t80) cc_final: 0.7957 (t80) REVERT: K 511 ASP cc_start: 0.7569 (p0) cc_final: 0.7352 (p0) REVERT: K 527 ILE cc_start: 0.8534 (mt) cc_final: 0.8320 (mp) REVERT: M 66 HIS cc_start: 0.8142 (t70) cc_final: 0.7927 (t70) REVERT: H 85 LEU cc_start: 0.8568 (tp) cc_final: 0.8321 (mt) REVERT: J 133 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.8162 (mmmm) REVERT: J 136 GLU cc_start: 0.6851 (OUTLIER) cc_final: 0.6626 (mp0) REVERT: J 494 HIS cc_start: 0.8040 (OUTLIER) cc_final: 0.7745 (p90) REVERT: J 565 ASN cc_start: 0.8255 (p0) cc_final: 0.7805 (p0) REVERT: J 568 GLU cc_start: 0.7550 (mp0) cc_final: 0.7296 (mp0) REVERT: J 655 GLU cc_start: 0.7338 (tm-30) cc_final: 0.6977 (tm-30) REVERT: J 686 GLU cc_start: 0.7287 (tp30) cc_final: 0.7028 (tm-30) REVERT: J 702 ASN cc_start: 0.7911 (t0) cc_final: 0.7589 (t0) REVERT: J 709 ARG cc_start: 0.7882 (OUTLIER) cc_final: 0.7285 (ttm-80) REVERT: J 724 GLN cc_start: 0.7872 (tp-100) cc_final: 0.7580 (tm-30) REVERT: J 748 LYS cc_start: 0.8369 (ttpp) cc_final: 0.8141 (ttmm) REVERT: J 753 THR cc_start: 0.8358 (t) cc_final: 0.7988 (m) REVERT: P 123 HIS cc_start: 0.8318 (t-90) cc_final: 0.7960 (t70) REVERT: P 127 LYS cc_start: 0.8514 (mtpp) cc_final: 0.8254 (mtpp) REVERT: P 129 ASP cc_start: 0.7257 (t0) cc_final: 0.6976 (t0) REVERT: P 150 SER cc_start: 0.8366 (OUTLIER) cc_final: 0.8031 (p) REVERT: P 452 PHE cc_start: 0.7846 (t80) cc_final: 0.7599 (t80) REVERT: P 468 GLU cc_start: 0.7732 (mp0) cc_final: 0.7436 (mp0) REVERT: P 490 HIS cc_start: 0.8468 (m90) cc_final: 0.8264 (m90) REVERT: P 507 ARG cc_start: 0.8191 (ttt-90) cc_final: 0.7851 (ttt-90) REVERT: P 511 GLU cc_start: 0.7762 (mm-30) cc_final: 0.7524 (mm-30) REVERT: P 548 LYS cc_start: 0.8057 (mttt) cc_final: 0.7844 (mtmt) REVERT: P 610 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7739 (mm-30) REVERT: P 730 LYS cc_start: 0.8522 (tttt) cc_final: 0.8226 (tttp) REVERT: P 735 LYS cc_start: 0.8429 (mttt) cc_final: 0.8187 (mttt) REVERT: P 748 LYS cc_start: 0.8131 (tmtt) cc_final: 0.7803 (ttpp) REVERT: P 758 MET cc_start: 0.7087 (OUTLIER) cc_final: 0.6719 (tpp) REVERT: Q 12 GLN cc_start: 0.8026 (tm-30) cc_final: 0.7578 (tm-30) REVERT: Q 39 ASP cc_start: 0.7418 (OUTLIER) cc_final: 0.7185 (p0) REVERT: Q 128 ILE cc_start: 0.8115 (tp) cc_final: 0.7773 (tp) REVERT: Q 141 ASP cc_start: 0.8261 (t0) cc_final: 0.8041 (m-30) REVERT: Q 183 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7657 (mt-10) REVERT: Q 192 LYS cc_start: 0.8396 (tmtt) cc_final: 0.8082 (tmtt) REVERT: Q 195 ASN cc_start: 0.7971 (t0) cc_final: 0.7608 (t0) REVERT: Q 196 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7778 (mm-30) REVERT: Q 283 GLU cc_start: 0.7876 (tt0) cc_final: 0.7642 (tt0) REVERT: Q 377 GLU cc_start: 0.8518 (mm-30) cc_final: 0.7736 (mm-30) REVERT: Q 395 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8329 (tt) REVERT: Q 423 LYS cc_start: 0.8221 (tptt) cc_final: 0.7393 (tptp) REVERT: Q 427 ASP cc_start: 0.7741 (m-30) cc_final: 0.7321 (m-30) REVERT: Y 78 GLN cc_start: 0.8392 (pt0) cc_final: 0.8136 (pt0) REVERT: Y 110 LEU cc_start: 0.8047 (mm) cc_final: 0.7642 (tp) REVERT: Y 199 CYS cc_start: 0.7740 (p) cc_final: 0.7495 (p) REVERT: Y 207 LEU cc_start: 0.8641 (OUTLIER) cc_final: 0.8383 (mm) REVERT: Y 232 ASN cc_start: 0.8317 (t0) cc_final: 0.8022 (t0) REVERT: Y 308 MET cc_start: 0.8327 (mmp) cc_final: 0.8051 (mmm) REVERT: Y 336 ASP cc_start: 0.8420 (t70) cc_final: 0.7959 (t0) REVERT: Y 370 SER cc_start: 0.8181 (m) cc_final: 0.7916 (t) REVERT: Y 384 ARG cc_start: 0.8072 (ptm-80) cc_final: 0.7715 (ptm-80) REVERT: Y 418 LEU cc_start: 0.8134 (mm) cc_final: 0.7746 (mt) REVERT: Y 447 LEU cc_start: 0.8512 (OUTLIER) cc_final: 0.7545 (tt) REVERT: Y 451 CYS cc_start: 0.7927 (m) cc_final: 0.7651 (m) REVERT: Y 462 LYS cc_start: 0.8038 (tmmt) cc_final: 0.7504 (tmmt) REVERT: Y 463 THR cc_start: 0.8080 (t) cc_final: 0.7276 (p) REVERT: Y 484 GLU cc_start: 0.7961 (tp30) cc_final: 0.7593 (tp30) REVERT: Y 531 GLN cc_start: 0.8044 (mm-40) cc_final: 0.7286 (mm110) REVERT: Y 542 ASP cc_start: 0.7660 (t0) cc_final: 0.7388 (t0) REVERT: U 28 ASP cc_start: 0.6477 (OUTLIER) cc_final: 0.6182 (p0) REVERT: U 95 ASP cc_start: 0.7995 (m-30) cc_final: 0.7788 (m-30) REVERT: U 107 HIS cc_start: 0.8063 (t-90) cc_final: 0.7801 (t70) REVERT: U 129 LYS cc_start: 0.8056 (ttmm) cc_final: 0.7799 (tppt) REVERT: U 130 LYS cc_start: 0.8415 (ttpp) cc_final: 0.8096 (ttmm) REVERT: U 146 VAL cc_start: 0.7269 (OUTLIER) cc_final: 0.7026 (m) REVERT: U 153 GLU cc_start: 0.7596 (mt-10) cc_final: 0.7374 (mm-30) REVERT: U 215 ASP cc_start: 0.7589 (OUTLIER) cc_final: 0.7085 (p0) REVERT: U 218 MET cc_start: 0.7779 (mtm) cc_final: 0.7520 (mtp) REVERT: U 240 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7374 (mm-30) REVERT: U 252 GLN cc_start: 0.8243 (tp-100) cc_final: 0.7627 (tp-100) REVERT: U 253 ASN cc_start: 0.8507 (t0) cc_final: 0.8183 (t0) REVERT: U 256 ASP cc_start: 0.7717 (m-30) cc_final: 0.7316 (m-30) REVERT: U 262 SER cc_start: 0.7583 (t) cc_final: 0.7244 (t) REVERT: U 288 GLU cc_start: 0.7678 (tm-30) cc_final: 0.7256 (tm-30) REVERT: U 333 THR cc_start: 0.8319 (OUTLIER) cc_final: 0.8045 (m) REVERT: U 435 MET cc_start: 0.7129 (mmt) cc_final: 0.6732 (mmt) REVERT: U 454 LYS cc_start: 0.8133 (mtpt) cc_final: 0.7890 (mtpt) REVERT: U 460 TYR cc_start: 0.8247 (t80) cc_final: 0.7924 (t80) REVERT: U 468 MET cc_start: 0.7772 (mmm) cc_final: 0.7456 (mmm) REVERT: V 84 MET cc_start: 0.8426 (tpp) cc_final: 0.7765 (tpt) REVERT: V 138 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8376 (tp) REVERT: V 155 ARG cc_start: 0.8392 (tmm-80) cc_final: 0.8067 (ttt-90) REVERT: V 160 LYS cc_start: 0.8538 (ttmt) cc_final: 0.8232 (mtpm) REVERT: V 161 LYS cc_start: 0.8338 (OUTLIER) cc_final: 0.8095 (mttp) REVERT: V 230 LYS cc_start: 0.8481 (tttt) cc_final: 0.8195 (ttpp) REVERT: V 249 GLN cc_start: 0.7783 (OUTLIER) cc_final: 0.7404 (tm-30) REVERT: V 393 GLU cc_start: 0.8408 (mt-10) cc_final: 0.8109 (mt-10) REVERT: V 417 TYR cc_start: 0.7805 (OUTLIER) cc_final: 0.7271 (m-80) REVERT: V 435 MET cc_start: 0.8654 (OUTLIER) cc_final: 0.7674 (mmt) REVERT: V 441 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7615 (mm-30) REVERT: V 451 GLU cc_start: 0.8053 (mp0) cc_final: 0.7599 (mp0) REVERT: V 478 GLU cc_start: 0.7424 (mt-10) cc_final: 0.7157 (mt-10) REVERT: Z 35 MET cc_start: 0.8084 (tpp) cc_final: 0.7434 (tpp) REVERT: Z 63 MET cc_start: 0.8361 (ttm) cc_final: 0.8095 (ttp) REVERT: Z 85 ASP cc_start: 0.7663 (p0) cc_final: 0.7200 (p0) REVERT: Z 142 MET cc_start: 0.8317 (OUTLIER) cc_final: 0.8097 (mtp) REVERT: Z 166 GLN cc_start: 0.8148 (mp10) cc_final: 0.7608 (mp10) REVERT: Z 184 GLN cc_start: 0.7812 (mt0) cc_final: 0.7488 (mt0) REVERT: Z 190 THR cc_start: 0.8519 (m) cc_final: 0.8002 (p) REVERT: Z 193 LYS cc_start: 0.8688 (mttt) cc_final: 0.8483 (mtmt) REVERT: Z 222 MET cc_start: 0.7607 (tpp) cc_final: 0.7153 (tpp) REVERT: Z 233 LEU cc_start: 0.7597 (mt) cc_final: 0.7307 (tm) REVERT: Z 286 ASP cc_start: 0.7561 (p0) cc_final: 0.7160 (p0) REVERT: Z 322 GLU cc_start: 0.6686 (pp20) cc_final: 0.6446 (pp20) REVERT: Z 357 ARG cc_start: 0.6617 (ttp-110) cc_final: 0.6346 (ttm110) REVERT: Z 366 ILE cc_start: 0.8431 (tp) cc_final: 0.7951 (tp) REVERT: Z 374 GLN cc_start: 0.7843 (tp40) cc_final: 0.7414 (tp40) REVERT: Z 376 LEU cc_start: 0.8309 (tp) cc_final: 0.7883 (tp) REVERT: Z 391 GLU cc_start: 0.7342 (mt-10) cc_final: 0.7036 (mt-10) REVERT: Z 393 ILE cc_start: 0.7622 (tp) cc_final: 0.7379 (tp) REVERT: R 7 ARG cc_start: 0.7522 (ttm110) cc_final: 0.6644 (ttm110) REVERT: R 225 LEU cc_start: 0.1830 (OUTLIER) cc_final: 0.1598 (tt) REVERT: C 1 MET cc_start: 0.7066 (tmm) cc_final: 0.6548 (tmm) outliers start: 265 outliers final: 146 residues processed: 2117 average time/residue: 1.5925 time to fit residues: 4380.8288 Evaluate side-chains 2141 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 1959 time to evaluate : 5.865 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain L residue 93 LYS Chi-restraints excluded: chain L residue 176 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain D residue 44 ILE Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 183 THR Chi-restraints excluded: chain A residue 260 ASP Chi-restraints excluded: chain A residue 416 THR Chi-restraints excluded: chain A residue 420 ILE Chi-restraints excluded: chain A residue 473 ASN Chi-restraints excluded: chain A residue 474 ILE Chi-restraints excluded: chain A residue 482 VAL Chi-restraints excluded: chain A residue 586 SER Chi-restraints excluded: chain A residue 614 THR Chi-restraints excluded: chain A residue 623 GLN Chi-restraints excluded: chain A residue 711 LEU Chi-restraints excluded: chain A residue 730 LEU Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 888 VAL Chi-restraints excluded: chain A residue 941 LEU Chi-restraints excluded: chain A residue 1018 ASP Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1048 ARG Chi-restraints excluded: chain A residue 1120 LEU Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1318 ASP Chi-restraints excluded: chain A residue 1480 GLU Chi-restraints excluded: chain A residue 1503 ASN Chi-restraints excluded: chain A residue 1647 THR Chi-restraints excluded: chain A residue 1666 ILE Chi-restraints excluded: chain A residue 1726 ARG Chi-restraints excluded: chain A residue 1811 LEU Chi-restraints excluded: chain A residue 1812 TRP Chi-restraints excluded: chain A residue 1822 SER Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1929 LEU Chi-restraints excluded: chain N residue 130 GLU Chi-restraints excluded: chain N residue 172 MET Chi-restraints excluded: chain N residue 227 ASP Chi-restraints excluded: chain N residue 228 LYS Chi-restraints excluded: chain N residue 261 VAL Chi-restraints excluded: chain N residue 273 MET Chi-restraints excluded: chain N residue 349 ARG Chi-restraints excluded: chain N residue 394 CYS Chi-restraints excluded: chain N residue 434 THR Chi-restraints excluded: chain N residue 499 SER Chi-restraints excluded: chain N residue 515 PHE Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 564 MET Chi-restraints excluded: chain N residue 573 ASN Chi-restraints excluded: chain N residue 576 GLU Chi-restraints excluded: chain N residue 687 MET Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 205 CYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 237 GLU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 288 THR Chi-restraints excluded: chain I residue 336 SER Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 537 LEU Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 615 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 714 LEU Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 243 LEU Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain O residue 369 VAL Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 416 GLU Chi-restraints excluded: chain O residue 533 THR Chi-restraints excluded: chain O residue 593 ARG Chi-restraints excluded: chain O residue 624 VAL Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 704 VAL Chi-restraints excluded: chain O residue 732 ARG Chi-restraints excluded: chain O residue 752 ILE Chi-restraints excluded: chain S residue 335 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 147 THR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain K residue 201 LEU Chi-restraints excluded: chain K residue 325 LYS Chi-restraints excluded: chain K residue 351 ASP Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 415 ASN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain K residue 472 LEU Chi-restraints excluded: chain K residue 525 MET Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 136 GLU Chi-restraints excluded: chain J residue 494 HIS Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 629 ARG Chi-restraints excluded: chain J residue 675 ILE Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain P residue 6 GLU Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 170 PHE Chi-restraints excluded: chain P residue 537 GLU Chi-restraints excluded: chain P residue 563 ASP Chi-restraints excluded: chain P residue 584 ASP Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 662 LEU Chi-restraints excluded: chain P residue 721 SER Chi-restraints excluded: chain P residue 727 GLU Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain P residue 758 MET Chi-restraints excluded: chain Q residue 39 ASP Chi-restraints excluded: chain Q residue 157 LEU Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 185 LEU Chi-restraints excluded: chain Q residue 200 LEU Chi-restraints excluded: chain Q residue 311 MET Chi-restraints excluded: chain Q residue 395 LEU Chi-restraints excluded: chain Q residue 426 LEU Chi-restraints excluded: chain Q residue 442 ASP Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 168 THR Chi-restraints excluded: chain Y residue 207 LEU Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 447 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 498 LEU Chi-restraints excluded: chain Y residue 552 MET Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 101 ARG Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 190 ASP Chi-restraints excluded: chain U residue 197 HIS Chi-restraints excluded: chain U residue 215 ASP Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 398 ASP Chi-restraints excluded: chain U residue 444 GLU Chi-restraints excluded: chain U residue 462 VAL Chi-restraints excluded: chain U residue 508 GLU Chi-restraints excluded: chain U residue 518 GLN Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 161 LYS Chi-restraints excluded: chain V residue 249 GLN Chi-restraints excluded: chain V residue 325 GLU Chi-restraints excluded: chain V residue 365 LEU Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 435 MET Chi-restraints excluded: chain V residue 475 LYS Chi-restraints excluded: chain V residue 525 LEU Chi-restraints excluded: chain Z residue 142 MET Chi-restraints excluded: chain Z residue 165 ARG Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 276 SER Chi-restraints excluded: chain Z residue 308 MET Chi-restraints excluded: chain Z residue 310 VAL Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain R residue 200 VAL Chi-restraints excluded: chain R residue 205 LEU Chi-restraints excluded: chain R residue 225 LEU Chi-restraints excluded: chain R residue 382 ILE Chi-restraints excluded: chain R residue 436 VAL Chi-restraints excluded: chain C residue 73 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 884 random chunks: chunk 527 optimal weight: 0.3980 chunk 340 optimal weight: 0.9980 chunk 508 optimal weight: 0.0870 chunk 256 optimal weight: 6.9990 chunk 167 optimal weight: 0.0470 chunk 165 optimal weight: 0.0070 chunk 541 optimal weight: 2.9990 chunk 580 optimal weight: 0.0170 chunk 421 optimal weight: 4.9990 chunk 79 optimal weight: 2.9990 chunk 669 optimal weight: 1.9990 overall best weight: 0.1112 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 65 ASN L 100 ASN L 147 ASN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 155 GLN A 160 ASN A 449 GLN A 718 ASN A 936 ASN A1035 GLN A1053 GLN A1115 ASN A1182 ASN ** A1716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 235 GLN I 374 GLN I 496 GLN I 503 ASN I 668 GLN ** I 696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 631 GLN K 20 GLN ** K 213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 383 ASN M 6 GLN J 494 HIS ** P 702 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 207 ASN ** Q 318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 382 ASN Y 106 GLN ** Y 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 184 GLN Y 367 GLN Y 390 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 249 GLN U 339 ASN U 448 GLN V 292 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7633 moved from start: 0.2791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.050 72969 Z= 0.149 Angle : 0.581 14.835 98762 Z= 0.289 Chirality : 0.039 0.243 10992 Planarity : 0.004 0.056 12596 Dihedral : 4.161 45.886 9728 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 10.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 3.02 % Allowed : 21.85 % Favored : 75.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.46 % 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: 0.98 (0.09), residues: 8827 helix: 1.60 (0.07), residues: 5564 sheet: 0.12 (0.21), residues: 577 loop : -1.25 (0.12), residues: 2686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.001 TRP N 232 HIS 0.034 0.001 HIS J 495 PHE 0.032 0.001 PHE Q 164 TYR 0.022 0.001 TYR Y 410 ARG 0.014 0.000 ARG N 137 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2259 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 2024 time to evaluate : 5.932 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: L 65 ASN cc_start: 0.8368 (m-40) cc_final: 0.8139 (m110) REVERT: L 150 ASP cc_start: 0.7592 (m-30) cc_final: 0.7197 (m-30) REVERT: L 163 GLU cc_start: 0.5491 (OUTLIER) cc_final: 0.5023 (tm-30) REVERT: A 111 LEU cc_start: 0.8658 (pt) cc_final: 0.8404 (pp) REVERT: A 183 THR cc_start: 0.8115 (OUTLIER) cc_final: 0.7840 (p) REVERT: A 264 ASN cc_start: 0.8435 (m-40) cc_final: 0.7946 (m-40) REVERT: A 406 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7661 (mm-30) REVERT: A 416 THR cc_start: 0.8581 (OUTLIER) cc_final: 0.8356 (p) REVERT: A 447 GLU cc_start: 0.7654 (tt0) cc_final: 0.7275 (tp30) REVERT: A 455 VAL cc_start: 0.8709 (p) cc_final: 0.8466 (p) REVERT: A 459 GLU cc_start: 0.7328 (pp20) cc_final: 0.6743 (pp20) REVERT: A 671 ASN cc_start: 0.8126 (t0) cc_final: 0.7855 (t0) REVERT: A 711 LEU cc_start: 0.8808 (OUTLIER) cc_final: 0.8606 (mm) REVERT: A 788 GLU cc_start: 0.7549 (mp0) cc_final: 0.7160 (mp0) REVERT: A 972 GLU cc_start: 0.7792 (tm-30) cc_final: 0.7522 (tm-30) REVERT: A 1026 LEU cc_start: 0.8644 (OUTLIER) cc_final: 0.8402 (mm) REVERT: A 1030 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7593 (mt-10) REVERT: A 1065 GLU cc_start: 0.7349 (mm-30) cc_final: 0.7131 (mt-10) REVERT: A 1199 LYS cc_start: 0.8020 (ptmt) cc_final: 0.7705 (pttt) REVERT: A 1304 MET cc_start: 0.8219 (mtt) cc_final: 0.7760 (mtt) REVERT: A 1311 SER cc_start: 0.8443 (m) cc_final: 0.8192 (p) REVERT: A 1393 MET cc_start: 0.8505 (tpt) cc_final: 0.8299 (tpt) REVERT: A 1432 GLN cc_start: 0.7367 (tp40) cc_final: 0.6838 (tp40) REVERT: A 1480 GLU cc_start: 0.7818 (mt-10) cc_final: 0.7527 (mt-10) REVERT: A 1550 MET cc_start: 0.8155 (mmm) cc_final: 0.7949 (tpp) REVERT: A 1589 TYR cc_start: 0.8202 (t80) cc_final: 0.7935 (t80) REVERT: A 1635 GLU cc_start: 0.7548 (tm-30) cc_final: 0.7229 (tm-30) REVERT: A 1647 THR cc_start: 0.8425 (OUTLIER) cc_final: 0.8189 (p) REVERT: A 1693 LYS cc_start: 0.8328 (mtmm) cc_final: 0.8042 (mtpp) REVERT: A 1734 LYS cc_start: 0.8683 (mttm) cc_final: 0.8354 (mtpp) REVERT: A 1756 LYS cc_start: 0.8525 (ttmm) cc_final: 0.8272 (ttmm) REVERT: A 1777 GLU cc_start: 0.7766 (tm-30) cc_final: 0.7324 (tm-30) REVERT: A 1806 SER cc_start: 0.8316 (m) cc_final: 0.8076 (t) REVERT: A 1850 CYS cc_start: 0.7990 (OUTLIER) cc_final: 0.7669 (m) REVERT: A 1868 VAL cc_start: 0.8739 (p) cc_final: 0.8461 (t) REVERT: A 1881 GLN cc_start: 0.8228 (mm-40) cc_final: 0.7838 (mp10) REVERT: N 81 ASN cc_start: 0.8129 (t0) cc_final: 0.7915 (t0) REVERT: N 113 ASP cc_start: 0.7288 (m-30) cc_final: 0.6978 (m-30) REVERT: N 127 ARG cc_start: 0.6925 (mtt90) cc_final: 0.6575 (mtt90) REVERT: N 179 CYS cc_start: 0.8233 (p) cc_final: 0.7969 (t) REVERT: N 212 TYR cc_start: 0.7798 (t80) cc_final: 0.7594 (t80) REVERT: N 214 ARG cc_start: 0.8095 (mtt-85) cc_final: 0.7859 (mmt-90) REVERT: N 242 GLN cc_start: 0.8300 (mm-40) cc_final: 0.8036 (mm110) REVERT: N 278 ARG cc_start: 0.8117 (tpp-160) cc_final: 0.7853 (tpp-160) REVERT: N 302 LYS cc_start: 0.8335 (tptp) cc_final: 0.8082 (tptp) REVERT: N 323 ARG cc_start: 0.7531 (ttt90) cc_final: 0.7146 (ttt90) REVERT: N 349 ARG cc_start: 0.8532 (OUTLIER) cc_final: 0.8326 (ttm-80) REVERT: N 350 ASP cc_start: 0.7426 (p0) cc_final: 0.6962 (p0) REVERT: N 369 ASP cc_start: 0.7319 (p0) cc_final: 0.6996 (p0) REVERT: N 417 LEU cc_start: 0.8670 (tp) cc_final: 0.8441 (tp) REVERT: N 418 GLU cc_start: 0.7602 (tm-30) cc_final: 0.7164 (tm-30) REVERT: N 419 VAL cc_start: 0.8268 (t) cc_final: 0.7645 (t) REVERT: N 478 GLU cc_start: 0.7640 (tp30) cc_final: 0.7157 (tp30) REVERT: N 504 LEU cc_start: 0.7581 (mt) cc_final: 0.7268 (mt) REVERT: N 534 SER cc_start: 0.7915 (t) cc_final: 0.7487 (p) REVERT: N 538 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.7289 (tm-30) REVERT: N 540 ARG cc_start: 0.6528 (OUTLIER) cc_final: 0.5986 (pmt-80) REVERT: N 543 GLU cc_start: 0.7792 (pt0) cc_final: 0.7226 (pp20) REVERT: N 563 ASP cc_start: 0.7655 (t70) cc_final: 0.7349 (t0) REVERT: N 576 GLU cc_start: 0.6718 (OUTLIER) cc_final: 0.6415 (pp20) REVERT: N 696 MET cc_start: 0.8573 (tpp) cc_final: 0.8121 (tpp) REVERT: I 12 ARG cc_start: 0.8031 (ttp80) cc_final: 0.7679 (mtp85) REVERT: I 97 LYS cc_start: 0.8057 (mtpt) cc_final: 0.7856 (mtpt) REVERT: I 158 GLU cc_start: 0.6876 (pp20) cc_final: 0.6325 (pp20) REVERT: I 170 ASP cc_start: 0.7476 (t0) cc_final: 0.7175 (t0) REVERT: I 213 ASP cc_start: 0.7328 (t70) cc_final: 0.6917 (t0) REVERT: I 220 VAL cc_start: 0.8590 (OUTLIER) cc_final: 0.8175 (m) REVERT: I 234 PHE cc_start: 0.8311 (m-80) cc_final: 0.8024 (m-80) REVERT: I 298 THR cc_start: 0.8392 (t) cc_final: 0.8137 (p) REVERT: I 322 MET cc_start: 0.7170 (mtp) cc_final: 0.6840 (mtp) REVERT: I 365 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7689 (mt-10) REVERT: I 420 TRP cc_start: 0.8473 (t60) cc_final: 0.8209 (t60) REVERT: I 444 ASP cc_start: 0.7497 (p0) cc_final: 0.7278 (p0) REVERT: I 480 LYS cc_start: 0.8080 (mtmm) cc_final: 0.7672 (mttm) REVERT: I 498 TYR cc_start: 0.8365 (m-80) cc_final: 0.7562 (m-80) REVERT: I 509 GLU cc_start: 0.7732 (pm20) cc_final: 0.7456 (mp0) REVERT: I 516 TYR cc_start: 0.7582 (m-80) cc_final: 0.6981 (m-80) REVERT: I 561 ARG cc_start: 0.7416 (mtm180) cc_final: 0.7023 (mtt180) REVERT: I 600 ILE cc_start: 0.7783 (mp) cc_final: 0.7428 (tt) REVERT: I 632 ARG cc_start: 0.8488 (ttp-110) cc_final: 0.8254 (ttm110) REVERT: I 647 GLU cc_start: 0.7642 (tp30) cc_final: 0.7164 (tp30) REVERT: I 666 LEU cc_start: 0.8419 (tp) cc_final: 0.8043 (tt) REVERT: I 685 PHE cc_start: 0.7333 (t80) cc_final: 0.7011 (t80) REVERT: I 705 MET cc_start: 0.7476 (mpp) cc_final: 0.7188 (mpp) REVERT: I 709 LYS cc_start: 0.8325 (ttpt) cc_final: 0.8033 (ttpt) REVERT: I 717 MET cc_start: 0.4042 (tmm) cc_final: 0.3698 (tmm) REVERT: I 742 ARG cc_start: 0.7847 (ttm170) cc_final: 0.7588 (ttm170) REVERT: O 114 ASP cc_start: 0.7346 (m-30) cc_final: 0.7125 (m-30) REVERT: O 249 ASP cc_start: 0.7505 (t0) cc_final: 0.7257 (t0) REVERT: O 252 GLU cc_start: 0.8142 (mp0) cc_final: 0.7784 (mp0) REVERT: O 326 GLU cc_start: 0.7533 (pt0) cc_final: 0.7195 (pt0) REVERT: O 334 SER cc_start: 0.7831 (m) cc_final: 0.7460 (t) REVERT: O 387 GLN cc_start: 0.8522 (tt0) cc_final: 0.8321 (tt0) REVERT: O 400 ASP cc_start: 0.7061 (m-30) cc_final: 0.6781 (m-30) REVERT: O 508 MET cc_start: 0.8887 (mtt) cc_final: 0.8557 (mtp) REVERT: O 672 VAL cc_start: 0.8805 (t) cc_final: 0.8439 (p) REVERT: O 726 LYS cc_start: 0.8221 (mtmt) cc_final: 0.7974 (mmmm) REVERT: K 129 LYS cc_start: 0.8254 (mmmm) cc_final: 0.8018 (mmtm) REVERT: K 220 ILE cc_start: 0.8115 (mt) cc_final: 0.7844 (tp) REVERT: K 290 LYS cc_start: 0.8253 (mmtp) cc_final: 0.8040 (mmtm) REVERT: K 415 ASN cc_start: 0.7498 (OUTLIER) cc_final: 0.7059 (m-40) REVERT: K 430 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7874 (tm-30) REVERT: K 487 TYR cc_start: 0.8536 (t80) cc_final: 0.7967 (t80) REVERT: K 511 ASP cc_start: 0.7523 (p0) cc_final: 0.7103 (p0) REVERT: M 66 HIS cc_start: 0.8137 (t70) cc_final: 0.7790 (t70) REVERT: H 85 LEU cc_start: 0.8526 (tp) cc_final: 0.8262 (mt) REVERT: J 68 THR cc_start: 0.7915 (p) cc_final: 0.7674 (p) REVERT: J 85 LEU cc_start: 0.7151 (OUTLIER) cc_final: 0.6939 (pp) REVERT: J 136 GLU cc_start: 0.6820 (OUTLIER) cc_final: 0.6595 (mp0) REVERT: J 169 LYS cc_start: 0.8175 (pttm) cc_final: 0.7943 (pttm) REVERT: J 474 LEU cc_start: 0.8441 (tp) cc_final: 0.8188 (tt) REVERT: J 565 ASN cc_start: 0.8145 (p0) cc_final: 0.7755 (p0) REVERT: J 655 GLU cc_start: 0.7276 (tm-30) cc_final: 0.6916 (tp30) REVERT: J 686 GLU cc_start: 0.7336 (tp30) cc_final: 0.7072 (tm-30) REVERT: J 709 ARG cc_start: 0.7840 (OUTLIER) cc_final: 0.7288 (ttm-80) REVERT: J 724 GLN cc_start: 0.7869 (tp-100) cc_final: 0.7554 (tm-30) REVERT: J 748 LYS cc_start: 0.8341 (ttpp) cc_final: 0.8130 (ttmm) REVERT: J 753 THR cc_start: 0.8353 (t) cc_final: 0.8138 (m) REVERT: P 81 ASP cc_start: 0.7435 (m-30) cc_final: 0.7162 (m-30) REVERT: P 123 HIS cc_start: 0.8293 (t-90) cc_final: 0.7975 (t70) REVERT: P 127 LYS cc_start: 0.8504 (mtpp) cc_final: 0.8249 (mtpp) REVERT: P 129 ASP cc_start: 0.7185 (t0) cc_final: 0.6910 (t0) REVERT: P 150 SER cc_start: 0.8312 (OUTLIER) cc_final: 0.7992 (p) REVERT: P 163 ASP cc_start: 0.7716 (t0) cc_final: 0.7483 (t70) REVERT: P 452 PHE cc_start: 0.7813 (t80) cc_final: 0.7584 (t80) REVERT: P 468 GLU cc_start: 0.7685 (mp0) cc_final: 0.7395 (mp0) REVERT: P 490 HIS cc_start: 0.8415 (m90) cc_final: 0.8205 (m90) REVERT: P 507 ARG cc_start: 0.8161 (ttt-90) cc_final: 0.7837 (ttt-90) REVERT: P 511 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7478 (mm-30) REVERT: P 548 LYS cc_start: 0.8027 (mttt) cc_final: 0.7803 (mtmt) REVERT: P 568 GLU cc_start: 0.8359 (mp0) cc_final: 0.7610 (mp0) REVERT: P 610 GLU cc_start: 0.8057 (mm-30) cc_final: 0.7787 (mm-30) REVERT: P 730 LYS cc_start: 0.8519 (tttt) cc_final: 0.8235 (tttp) REVERT: P 735 LYS cc_start: 0.8360 (mttt) cc_final: 0.8115 (mttt) REVERT: P 748 LYS cc_start: 0.8111 (tmtt) cc_final: 0.7785 (ttpp) REVERT: P 758 MET cc_start: 0.6991 (OUTLIER) cc_final: 0.6709 (tpp) REVERT: Q 12 GLN cc_start: 0.8033 (tm-30) cc_final: 0.7594 (tm-30) REVERT: Q 39 ASP cc_start: 0.7343 (OUTLIER) cc_final: 0.7114 (p0) REVERT: Q 128 ILE cc_start: 0.8040 (tp) cc_final: 0.7698 (tp) REVERT: Q 141 ASP cc_start: 0.8235 (t0) cc_final: 0.8006 (m-30) REVERT: Q 164 PHE cc_start: 0.8127 (t80) cc_final: 0.7905 (t80) REVERT: Q 183 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7692 (mt-10) REVERT: Q 185 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8654 (mt) REVERT: Q 192 LYS cc_start: 0.8383 (tmtt) cc_final: 0.8059 (tmtt) REVERT: Q 195 ASN cc_start: 0.7961 (t0) cc_final: 0.7608 (t0) REVERT: Q 283 GLU cc_start: 0.7852 (tt0) cc_final: 0.7635 (tt0) REVERT: Q 377 GLU cc_start: 0.8430 (mm-30) cc_final: 0.7978 (mm-30) REVERT: Q 395 LEU cc_start: 0.8541 (OUTLIER) cc_final: 0.8249 (tt) REVERT: Q 423 LYS cc_start: 0.8166 (tptt) cc_final: 0.7718 (tptp) REVERT: Q 427 ASP cc_start: 0.7670 (m-30) cc_final: 0.7370 (m-30) REVERT: Y 44 MET cc_start: 0.8145 (mtm) cc_final: 0.7924 (mtm) REVERT: Y 78 GLN cc_start: 0.8362 (pt0) cc_final: 0.8073 (pt0) REVERT: Y 110 LEU cc_start: 0.7953 (mm) cc_final: 0.7666 (tp) REVERT: Y 186 ARG cc_start: 0.7014 (mmm160) cc_final: 0.6753 (mmm160) REVERT: Y 232 ASN cc_start: 0.8289 (t0) cc_final: 0.8061 (t0) REVERT: Y 308 MET cc_start: 0.8198 (mmp) cc_final: 0.6580 (mmm) REVERT: Y 315 LEU cc_start: 0.7943 (OUTLIER) cc_final: 0.7716 (mp) REVERT: Y 336 ASP cc_start: 0.8409 (t70) cc_final: 0.7980 (t0) REVERT: Y 370 SER cc_start: 0.8088 (m) cc_final: 0.7869 (t) REVERT: Y 384 ARG cc_start: 0.7962 (ptm-80) cc_final: 0.7748 (ttp80) REVERT: Y 418 LEU cc_start: 0.8127 (mm) cc_final: 0.7769 (mt) REVERT: Y 447 LEU cc_start: 0.8507 (OUTLIER) cc_final: 0.7497 (tt) REVERT: Y 462 LYS cc_start: 0.8001 (tmmt) cc_final: 0.7499 (tmmt) REVERT: Y 463 THR cc_start: 0.8068 (t) cc_final: 0.7240 (p) REVERT: Y 484 GLU cc_start: 0.7993 (tp30) cc_final: 0.7622 (tp30) REVERT: Y 488 ARG cc_start: 0.7651 (mtp-110) cc_final: 0.7445 (mtp180) REVERT: Y 531 GLN cc_start: 0.7999 (mm-40) cc_final: 0.7297 (mm110) REVERT: Y 542 ASP cc_start: 0.7582 (t0) cc_final: 0.7291 (t0) REVERT: U 28 ASP cc_start: 0.6266 (OUTLIER) cc_final: 0.5965 (p0) REVERT: U 107 HIS cc_start: 0.7922 (t-90) cc_final: 0.7718 (t70) REVERT: U 129 LYS cc_start: 0.8058 (ttmm) cc_final: 0.7804 (tppt) REVERT: U 130 LYS cc_start: 0.8427 (ttpp) cc_final: 0.8105 (ttmm) REVERT: U 146 VAL cc_start: 0.7242 (OUTLIER) cc_final: 0.6999 (m) REVERT: U 153 GLU cc_start: 0.7576 (mt-10) cc_final: 0.7366 (mm-30) REVERT: U 215 ASP cc_start: 0.7559 (OUTLIER) cc_final: 0.6994 (p0) REVERT: U 218 MET cc_start: 0.7698 (mtm) cc_final: 0.7454 (mtp) REVERT: U 252 GLN cc_start: 0.8239 (tp-100) cc_final: 0.7635 (tp-100) REVERT: U 253 ASN cc_start: 0.8494 (t0) cc_final: 0.8177 (t0) REVERT: U 256 ASP cc_start: 0.7689 (m-30) cc_final: 0.7411 (m-30) REVERT: U 262 SER cc_start: 0.7401 (t) cc_final: 0.7076 (t) REVERT: U 288 GLU cc_start: 0.7698 (tm-30) cc_final: 0.7266 (tm-30) REVERT: U 333 THR cc_start: 0.8306 (OUTLIER) cc_final: 0.8051 (m) REVERT: U 454 LYS cc_start: 0.8095 (mtpt) cc_final: 0.7850 (mtpt) REVERT: U 460 TYR cc_start: 0.8226 (t80) cc_final: 0.7856 (t80) REVERT: U 468 MET cc_start: 0.7769 (mmm) cc_final: 0.7451 (mmm) REVERT: U 490 TYR cc_start: 0.8067 (t80) cc_final: 0.7779 (t80) REVERT: V 138 LEU cc_start: 0.8567 (OUTLIER) cc_final: 0.8335 (tp) REVERT: V 155 ARG cc_start: 0.8402 (tmm-80) cc_final: 0.8045 (ttt-90) REVERT: V 160 LYS cc_start: 0.8505 (ttmt) cc_final: 0.8206 (mtpp) REVERT: V 161 LYS cc_start: 0.8298 (OUTLIER) cc_final: 0.8074 (mttp) REVERT: V 230 LYS cc_start: 0.8465 (tttt) cc_final: 0.8182 (ttpp) REVERT: V 243 LEU cc_start: 0.8255 (mm) cc_final: 0.8033 (mt) REVERT: V 417 TYR cc_start: 0.7548 (OUTLIER) cc_final: 0.7267 (m-80) REVERT: V 451 GLU cc_start: 0.7994 (mp0) cc_final: 0.7628 (mp0) REVERT: V 467 LYS cc_start: 0.8462 (mptp) cc_final: 0.8205 (mmtm) REVERT: Z 57 SER cc_start: 0.8295 (t) cc_final: 0.7907 (t) REVERT: Z 63 MET cc_start: 0.8415 (ttm) cc_final: 0.8155 (ttp) REVERT: Z 85 ASP cc_start: 0.7637 (p0) cc_final: 0.7118 (p0) REVERT: Z 142 MET cc_start: 0.8297 (OUTLIER) cc_final: 0.8074 (mtp) REVERT: Z 166 GLN cc_start: 0.8123 (mp10) cc_final: 0.7440 (mp10) REVERT: Z 184 GLN cc_start: 0.7880 (mt0) cc_final: 0.7575 (mt0) REVERT: Z 201 LEU cc_start: 0.8184 (mp) cc_final: 0.7926 (pt) REVERT: Z 203 LEU cc_start: 0.8182 (mm) cc_final: 0.7911 (mt) REVERT: Z 222 MET cc_start: 0.7627 (tpp) cc_final: 0.7077 (tpp) REVERT: Z 286 ASP cc_start: 0.7469 (p0) cc_final: 0.7062 (p0) REVERT: Z 301 ASP cc_start: 0.7467 (p0) cc_final: 0.7165 (p0) REVERT: Z 366 ILE cc_start: 0.8405 (tp) cc_final: 0.7968 (tp) REVERT: Z 374 GLN cc_start: 0.7780 (tp40) cc_final: 0.7350 (tp40) REVERT: Z 383 LEU cc_start: 0.8392 (mm) cc_final: 0.8105 (mm) REVERT: Z 391 GLU cc_start: 0.7307 (mt-10) cc_final: 0.6831 (mt-10) REVERT: R 7 ARG cc_start: 0.7475 (ttm110) cc_final: 0.6577 (ttm110) REVERT: R 225 LEU cc_start: 0.1743 (OUTLIER) cc_final: 0.1538 (tt) REVERT: C 1 MET cc_start: 0.7090 (tmm) cc_final: 0.6625 (tmm) REVERT: C 75 MET cc_start: 0.7988 (mpp) cc_final: 0.7557 (pmm) outliers start: 235 outliers final: 125 residues processed: 2109 average time/residue: 1.5864 time to fit residues: 4359.8523 Evaluate side-chains 2078 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 1921 time to evaluate : 5.886 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain L residue 93 LYS Chi-restraints excluded: chain L residue 163 GLU Chi-restraints excluded: chain L residue 176 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 183 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 416 THR Chi-restraints excluded: chain A residue 420 ILE Chi-restraints excluded: chain A residue 482 VAL Chi-restraints excluded: chain A residue 623 GLN Chi-restraints excluded: chain A residue 711 LEU Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 888 VAL Chi-restraints excluded: chain A residue 1018 ASP Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1048 ARG Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1320 ASN Chi-restraints excluded: chain A residue 1503 ASN Chi-restraints excluded: chain A residue 1647 THR Chi-restraints excluded: chain A residue 1726 ARG Chi-restraints excluded: chain A residue 1812 TRP Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1929 LEU Chi-restraints excluded: chain N residue 227 ASP Chi-restraints excluded: chain N residue 261 VAL Chi-restraints excluded: chain N residue 349 ARG Chi-restraints excluded: chain N residue 394 CYS Chi-restraints excluded: chain N residue 499 SER Chi-restraints excluded: chain N residue 515 PHE Chi-restraints excluded: chain N residue 538 GLU Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 573 ASN Chi-restraints excluded: chain N residue 576 GLU Chi-restraints excluded: chain N residue 687 MET Chi-restraints excluded: chain N residue 701 GLN Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 205 CYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 237 GLU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 288 THR Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 443 LYS Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 615 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 714 LEU Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain O residue 369 VAL Chi-restraints excluded: chain O residue 403 LYS Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 416 GLU Chi-restraints excluded: chain O residue 533 THR Chi-restraints excluded: chain O residue 551 LEU Chi-restraints excluded: chain O residue 593 ARG Chi-restraints excluded: chain O residue 624 VAL Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 704 VAL Chi-restraints excluded: chain O residue 732 ARG Chi-restraints excluded: chain S residue 335 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 147 THR Chi-restraints excluded: chain K residue 351 ASP Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 415 ASN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain K residue 525 MET Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 136 GLU Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 675 ILE Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain P residue 6 GLU Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 161 LYS Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 170 PHE Chi-restraints excluded: chain P residue 563 ASP Chi-restraints excluded: chain P residue 613 LEU Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 662 LEU Chi-restraints excluded: chain P residue 727 GLU Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain P residue 758 MET Chi-restraints excluded: chain Q residue 39 ASP Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 185 LEU Chi-restraints excluded: chain Q residue 311 MET Chi-restraints excluded: chain Q residue 395 LEU Chi-restraints excluded: chain Q residue 430 GLU Chi-restraints excluded: chain Q residue 442 ASP Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 144 GLU Chi-restraints excluded: chain Y residue 168 THR Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 447 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 485 LEU Chi-restraints excluded: chain Y residue 494 ASP Chi-restraints excluded: chain Y residue 498 LEU Chi-restraints excluded: chain Y residue 506 GLN Chi-restraints excluded: chain Y residue 552 MET Chi-restraints excluded: chain U residue 28 ASP Chi-restraints excluded: chain U residue 101 ARG Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 190 ASP Chi-restraints excluded: chain U residue 215 ASP Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 333 THR Chi-restraints excluded: chain U residue 444 GLU Chi-restraints excluded: chain U residue 450 VAL Chi-restraints excluded: chain U residue 462 VAL Chi-restraints excluded: chain U residue 508 GLU Chi-restraints excluded: chain U residue 518 GLN Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 161 LYS Chi-restraints excluded: chain V residue 325 GLU Chi-restraints excluded: chain V residue 358 LEU Chi-restraints excluded: chain V residue 408 THR Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 525 LEU Chi-restraints excluded: chain Z residue 142 MET Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 276 SER Chi-restraints excluded: chain Z residue 308 MET Chi-restraints excluded: chain Z residue 310 VAL Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 205 LEU Chi-restraints excluded: chain R residue 225 LEU Chi-restraints excluded: chain R residue 382 ILE Chi-restraints excluded: chain R residue 404 ASN Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 884 random chunks: chunk 775 optimal weight: 8.9990 chunk 816 optimal weight: 2.9990 chunk 744 optimal weight: 0.8980 chunk 793 optimal weight: 0.9980 chunk 477 optimal weight: 3.9990 chunk 345 optimal weight: 0.9980 chunk 623 optimal weight: 3.9990 chunk 243 optimal weight: 2.9990 chunk 717 optimal weight: 0.9990 chunk 750 optimal weight: 0.0970 chunk 791 optimal weight: 3.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 100 ASN L 147 ASN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 155 GLN A 449 GLN A 718 ASN A 936 ASN A1035 GLN A1115 ASN A1182 ASN A1481 ASN ** A1716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 370 GLN I 235 GLN I 374 GLN I 496 GLN I 503 ASN I 531 ASN I 668 GLN ** I 696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 20 GLN K 45 GLN ** K 213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 494 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 702 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 716 ASN Q 207 ASN ** Q 318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 352 GLN Y 106 GLN ** Y 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 184 GLN Y 367 GLN Y 390 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 50 HIS U 249 GLN U 321 HIS U 339 ASN ** U 395 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 448 GLN V 211 ASN V 292 GLN V 427 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 105 GLN R 65 ASN ** R 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7662 moved from start: 0.2849 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 72969 Z= 0.210 Angle : 0.611 18.242 98762 Z= 0.303 Chirality : 0.041 0.298 10992 Planarity : 0.004 0.054 12596 Dihedral : 4.161 46.205 9728 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 10.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer: Outliers : 2.68 % Allowed : 23.23 % Favored : 74.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.46 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 8827 helix: 1.61 (0.07), residues: 5568 sheet: 0.11 (0.21), residues: 581 loop : -1.23 (0.12), residues: 2678 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.002 TRP N 232 HIS 0.014 0.001 HIS U 321 PHE 0.031 0.001 PHE Q 164 TYR 0.022 0.001 TYR Y 410 ARG 0.014 0.001 ARG N 137 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2154 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 1945 time to evaluate : 5.985 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: L 136 MET cc_start: 0.8497 (ttm) cc_final: 0.8170 (ttm) REVERT: L 150 ASP cc_start: 0.7610 (m-30) cc_final: 0.7203 (m-30) REVERT: L 163 GLU cc_start: 0.5486 (OUTLIER) cc_final: 0.4947 (tm-30) REVERT: A 111 LEU cc_start: 0.8691 (pt) cc_final: 0.8426 (pp) REVERT: A 183 THR cc_start: 0.8254 (OUTLIER) cc_final: 0.8016 (t) REVERT: A 406 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7628 (mm-30) REVERT: A 416 THR cc_start: 0.8571 (OUTLIER) cc_final: 0.8362 (p) REVERT: A 455 VAL cc_start: 0.8714 (p) cc_final: 0.8449 (p) REVERT: A 459 GLU cc_start: 0.7326 (pp20) cc_final: 0.6738 (pp20) REVERT: A 671 ASN cc_start: 0.8232 (t0) cc_final: 0.7950 (t0) REVERT: A 711 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8621 (mm) REVERT: A 788 GLU cc_start: 0.7555 (mp0) cc_final: 0.7172 (mp0) REVERT: A 809 ASP cc_start: 0.7106 (m-30) cc_final: 0.6898 (m-30) REVERT: A 972 GLU cc_start: 0.7803 (tm-30) cc_final: 0.7522 (tm-30) REVERT: A 1026 LEU cc_start: 0.8688 (OUTLIER) cc_final: 0.8436 (mm) REVERT: A 1030 GLU cc_start: 0.7840 (mt-10) cc_final: 0.7624 (mt-10) REVERT: A 1065 GLU cc_start: 0.7404 (mm-30) cc_final: 0.7168 (mt-10) REVERT: A 1199 LYS cc_start: 0.8085 (ptmt) cc_final: 0.7795 (pttt) REVERT: A 1311 SER cc_start: 0.8439 (m) cc_final: 0.8206 (p) REVERT: A 1393 MET cc_start: 0.8553 (tpt) cc_final: 0.8347 (tpt) REVERT: A 1432 GLN cc_start: 0.7465 (tp40) cc_final: 0.6957 (tp40) REVERT: A 1455 GLU cc_start: 0.7031 (tt0) cc_final: 0.6765 (pt0) REVERT: A 1480 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7533 (mt-10) REVERT: A 1635 GLU cc_start: 0.7580 (tm-30) cc_final: 0.7254 (tm-30) REVERT: A 1647 THR cc_start: 0.8443 (OUTLIER) cc_final: 0.8203 (p) REVERT: A 1693 LYS cc_start: 0.8286 (mtmm) cc_final: 0.8005 (mtpp) REVERT: A 1734 LYS cc_start: 0.8714 (mttm) cc_final: 0.8377 (mtpp) REVERT: A 1756 LYS cc_start: 0.8549 (ttmm) cc_final: 0.8298 (ttmm) REVERT: A 1766 GLU cc_start: 0.7350 (tt0) cc_final: 0.7098 (tt0) REVERT: A 1777 GLU cc_start: 0.7662 (tm-30) cc_final: 0.7309 (tm-30) REVERT: A 1850 CYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7741 (m) REVERT: A 1865 ASP cc_start: 0.7893 (t0) cc_final: 0.7551 (t0) REVERT: A 1868 VAL cc_start: 0.8711 (p) cc_final: 0.8457 (t) REVERT: A 1881 GLN cc_start: 0.8197 (mm-40) cc_final: 0.7825 (mp10) REVERT: N 81 ASN cc_start: 0.8137 (t0) cc_final: 0.7928 (t0) REVERT: N 113 ASP cc_start: 0.7305 (m-30) cc_final: 0.6986 (m-30) REVERT: N 127 ARG cc_start: 0.6971 (mtt90) cc_final: 0.6595 (mtt90) REVERT: N 179 CYS cc_start: 0.8220 (p) cc_final: 0.7951 (t) REVERT: N 212 TYR cc_start: 0.7845 (t80) cc_final: 0.7604 (t80) REVERT: N 214 ARG cc_start: 0.8106 (mtt-85) cc_final: 0.7826 (mmt-90) REVERT: N 242 GLN cc_start: 0.8315 (mm-40) cc_final: 0.8036 (mm-40) REVERT: N 247 LEU cc_start: 0.8691 (mm) cc_final: 0.8424 (mt) REVERT: N 278 ARG cc_start: 0.8150 (OUTLIER) cc_final: 0.7865 (tpp-160) REVERT: N 302 LYS cc_start: 0.8343 (tptp) cc_final: 0.8103 (tptp) REVERT: N 323 ARG cc_start: 0.7576 (ttt90) cc_final: 0.7092 (ttt90) REVERT: N 349 ARG cc_start: 0.8553 (OUTLIER) cc_final: 0.8341 (ttm-80) REVERT: N 350 ASP cc_start: 0.7524 (p0) cc_final: 0.7184 (p0) REVERT: N 369 ASP cc_start: 0.7341 (p0) cc_final: 0.7020 (p0) REVERT: N 417 LEU cc_start: 0.8668 (tp) cc_final: 0.8432 (tp) REVERT: N 418 GLU cc_start: 0.7618 (tm-30) cc_final: 0.7175 (tm-30) REVERT: N 419 VAL cc_start: 0.8275 (t) cc_final: 0.7638 (t) REVERT: N 451 ASP cc_start: 0.7631 (m-30) cc_final: 0.7347 (m-30) REVERT: N 478 GLU cc_start: 0.7633 (tp30) cc_final: 0.7179 (tp30) REVERT: N 504 LEU cc_start: 0.7576 (mt) cc_final: 0.7290 (mt) REVERT: N 526 ARG cc_start: 0.7351 (tmm160) cc_final: 0.7094 (tmm160) REVERT: N 538 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7368 (tm-30) REVERT: N 540 ARG cc_start: 0.6581 (OUTLIER) cc_final: 0.5964 (pmt-80) REVERT: N 543 GLU cc_start: 0.7797 (pt0) cc_final: 0.7231 (pp20) REVERT: N 563 ASP cc_start: 0.7701 (t70) cc_final: 0.7394 (t0) REVERT: N 576 GLU cc_start: 0.6724 (OUTLIER) cc_final: 0.6406 (pm20) REVERT: N 632 MET cc_start: 0.7477 (mpp) cc_final: 0.6456 (tpt) REVERT: N 696 MET cc_start: 0.8570 (tpp) cc_final: 0.8127 (tpp) REVERT: I 12 ARG cc_start: 0.8004 (ttp80) cc_final: 0.7702 (mtp85) REVERT: I 16 GLU cc_start: 0.7539 (tt0) cc_final: 0.7206 (mt-10) REVERT: I 76 ASP cc_start: 0.7527 (p0) cc_final: 0.7319 (p0) REVERT: I 158 GLU cc_start: 0.6893 (pp20) cc_final: 0.6363 (pp20) REVERT: I 170 ASP cc_start: 0.7495 (t0) cc_final: 0.7187 (t0) REVERT: I 213 ASP cc_start: 0.7313 (t70) cc_final: 0.6870 (t0) REVERT: I 220 VAL cc_start: 0.8613 (OUTLIER) cc_final: 0.8185 (m) REVERT: I 234 PHE cc_start: 0.8330 (m-80) cc_final: 0.8071 (m-80) REVERT: I 298 THR cc_start: 0.8391 (t) cc_final: 0.8134 (p) REVERT: I 322 MET cc_start: 0.7173 (mtp) cc_final: 0.6829 (mtp) REVERT: I 365 GLU cc_start: 0.7952 (mt-10) cc_final: 0.7703 (mt-10) REVERT: I 420 TRP cc_start: 0.8537 (t60) cc_final: 0.8246 (t60) REVERT: I 444 ASP cc_start: 0.7431 (p0) cc_final: 0.7205 (p0) REVERT: I 480 LYS cc_start: 0.8076 (mtmm) cc_final: 0.7667 (mttm) REVERT: I 498 TYR cc_start: 0.8392 (m-80) cc_final: 0.7638 (m-80) REVERT: I 509 GLU cc_start: 0.7778 (pm20) cc_final: 0.7518 (mp0) REVERT: I 516 TYR cc_start: 0.7665 (m-80) cc_final: 0.7035 (m-80) REVERT: I 561 ARG cc_start: 0.7500 (mtm180) cc_final: 0.7082 (mtt180) REVERT: I 578 ASN cc_start: 0.7870 (t0) cc_final: 0.7652 (t0) REVERT: I 600 ILE cc_start: 0.7879 (mp) cc_final: 0.7335 (tt) REVERT: I 615 LEU cc_start: 0.7618 (OUTLIER) cc_final: 0.7132 (tp) REVERT: I 632 ARG cc_start: 0.8517 (ttp-110) cc_final: 0.8291 (ttm110) REVERT: I 647 GLU cc_start: 0.7674 (tp30) cc_final: 0.7187 (tp30) REVERT: I 666 LEU cc_start: 0.8471 (tp) cc_final: 0.8065 (tt) REVERT: I 685 PHE cc_start: 0.7215 (t80) cc_final: 0.6909 (t80) REVERT: I 705 MET cc_start: 0.7465 (mpp) cc_final: 0.7169 (mpp) REVERT: I 709 LYS cc_start: 0.8275 (ttpt) cc_final: 0.7979 (ttpt) REVERT: I 717 MET cc_start: 0.3948 (tmm) cc_final: 0.3597 (tmm) REVERT: I 742 ARG cc_start: 0.7846 (ttm170) cc_final: 0.7315 (ttm170) REVERT: O 109 GLU cc_start: 0.7147 (mm-30) cc_final: 0.6687 (mm-30) REVERT: O 114 ASP cc_start: 0.7351 (m-30) cc_final: 0.7146 (m-30) REVERT: O 239 GLU cc_start: 0.7786 (mm-30) cc_final: 0.7462 (mm-30) REVERT: O 249 ASP cc_start: 0.7565 (t0) cc_final: 0.7279 (t0) REVERT: O 252 GLU cc_start: 0.8211 (mp0) cc_final: 0.7791 (mp0) REVERT: O 326 GLU cc_start: 0.7623 (pt0) cc_final: 0.7288 (pt0) REVERT: O 334 SER cc_start: 0.7962 (m) cc_final: 0.7589 (t) REVERT: O 387 GLN cc_start: 0.8527 (tt0) cc_final: 0.8314 (tt0) REVERT: O 400 ASP cc_start: 0.7080 (m-30) cc_final: 0.6810 (m-30) REVERT: O 508 MET cc_start: 0.8915 (mtt) cc_final: 0.8606 (mtp) REVERT: O 672 VAL cc_start: 0.8855 (t) cc_final: 0.8477 (p) REVERT: O 726 LYS cc_start: 0.8208 (mtmt) cc_final: 0.7918 (mmmm) REVERT: O 730 ARG cc_start: 0.8345 (ttp-170) cc_final: 0.8131 (ttp-170) REVERT: K 40 ILE cc_start: 0.8442 (mm) cc_final: 0.8238 (mt) REVERT: K 129 LYS cc_start: 0.8257 (mmmm) cc_final: 0.8022 (mmtm) REVERT: K 430 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7859 (tm-30) REVERT: K 487 TYR cc_start: 0.8557 (t80) cc_final: 0.7965 (t80) REVERT: K 511 ASP cc_start: 0.7381 (p0) cc_final: 0.7031 (p0) REVERT: M 66 HIS cc_start: 0.8116 (t70) cc_final: 0.7860 (t70) REVERT: H 85 LEU cc_start: 0.8517 (tp) cc_final: 0.8287 (mt) REVERT: J 68 THR cc_start: 0.8009 (p) cc_final: 0.7752 (p) REVERT: J 133 LYS cc_start: 0.8358 (OUTLIER) cc_final: 0.8100 (mmmm) REVERT: J 136 GLU cc_start: 0.6817 (OUTLIER) cc_final: 0.6584 (mp0) REVERT: J 169 LYS cc_start: 0.8228 (pttm) cc_final: 0.8010 (pttm) REVERT: J 474 LEU cc_start: 0.8496 (tp) cc_final: 0.8239 (tt) REVERT: J 516 MET cc_start: 0.8172 (mmm) cc_final: 0.7925 (mmm) REVERT: J 565 ASN cc_start: 0.8230 (p0) cc_final: 0.7817 (p0) REVERT: J 655 GLU cc_start: 0.7317 (tm-30) cc_final: 0.6957 (tp30) REVERT: J 686 GLU cc_start: 0.7285 (tp30) cc_final: 0.7024 (tm-30) REVERT: J 709 ARG cc_start: 0.7870 (OUTLIER) cc_final: 0.7185 (ttm-80) REVERT: J 724 GLN cc_start: 0.7864 (tp-100) cc_final: 0.7563 (tm-30) REVERT: P 81 ASP cc_start: 0.7433 (m-30) cc_final: 0.7152 (m-30) REVERT: P 123 HIS cc_start: 0.8311 (t-90) cc_final: 0.7996 (t70) REVERT: P 127 LYS cc_start: 0.8516 (mtpp) cc_final: 0.8262 (mtpp) REVERT: P 129 ASP cc_start: 0.7235 (t0) cc_final: 0.6955 (t0) REVERT: P 150 SER cc_start: 0.8298 (OUTLIER) cc_final: 0.7988 (p) REVERT: P 163 ASP cc_start: 0.7677 (t0) cc_final: 0.7337 (t0) REVERT: P 452 PHE cc_start: 0.7811 (t80) cc_final: 0.7572 (t80) REVERT: P 468 GLU cc_start: 0.7757 (mp0) cc_final: 0.7440 (mp0) REVERT: P 490 HIS cc_start: 0.8476 (m90) cc_final: 0.8230 (m90) REVERT: P 507 ARG cc_start: 0.8191 (ttt-90) cc_final: 0.7851 (ttt-90) REVERT: P 511 GLU cc_start: 0.7726 (mm-30) cc_final: 0.7510 (mm-30) REVERT: P 610 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7829 (mm-30) REVERT: P 730 LYS cc_start: 0.8563 (tttt) cc_final: 0.8281 (tttp) REVERT: P 735 LYS cc_start: 0.8429 (mttt) cc_final: 0.8192 (mttt) REVERT: P 748 LYS cc_start: 0.8107 (tmtt) cc_final: 0.7793 (ttpp) REVERT: Q 12 GLN cc_start: 0.8050 (tm-30) cc_final: 0.7612 (tm-30) REVERT: Q 39 ASP cc_start: 0.7394 (OUTLIER) cc_final: 0.7184 (p0) REVERT: Q 128 ILE cc_start: 0.8096 (tp) cc_final: 0.7786 (tp) REVERT: Q 141 ASP cc_start: 0.8261 (t0) cc_final: 0.8044 (m-30) REVERT: Q 164 PHE cc_start: 0.8141 (t80) cc_final: 0.7919 (t80) REVERT: Q 183 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7677 (mt-10) REVERT: Q 185 LEU cc_start: 0.8902 (OUTLIER) cc_final: 0.8693 (mt) REVERT: Q 192 LYS cc_start: 0.8384 (tmtt) cc_final: 0.8147 (tmtt) REVERT: Q 195 ASN cc_start: 0.7990 (t0) cc_final: 0.7626 (t0) REVERT: Q 196 GLU cc_start: 0.8070 (mm-30) cc_final: 0.7786 (mm-30) REVERT: Q 283 GLU cc_start: 0.7872 (tt0) cc_final: 0.7641 (tt0) REVERT: Q 347 GLU cc_start: 0.7622 (mt-10) cc_final: 0.7331 (mt-10) REVERT: Q 377 GLU cc_start: 0.8451 (mm-30) cc_final: 0.8060 (mm-30) REVERT: Q 395 LEU cc_start: 0.8619 (OUTLIER) cc_final: 0.8326 (tt) REVERT: Q 423 LYS cc_start: 0.8167 (tptt) cc_final: 0.7677 (tptp) REVERT: Q 427 ASP cc_start: 0.7560 (m-30) cc_final: 0.7235 (m-30) REVERT: Y 44 MET cc_start: 0.8243 (mtm) cc_final: 0.8023 (mtm) REVERT: Y 54 ARG cc_start: 0.8232 (OUTLIER) cc_final: 0.7789 (ttt180) REVERT: Y 78 GLN cc_start: 0.8387 (pt0) cc_final: 0.8116 (pt0) REVERT: Y 186 ARG cc_start: 0.7078 (mmm160) cc_final: 0.6780 (mmm160) REVERT: Y 207 LEU cc_start: 0.8659 (OUTLIER) cc_final: 0.8410 (mm) REVERT: Y 232 ASN cc_start: 0.8304 (t0) cc_final: 0.8069 (t0) REVERT: Y 308 MET cc_start: 0.8310 (mmp) cc_final: 0.6617 (mmm) REVERT: Y 315 LEU cc_start: 0.7973 (OUTLIER) cc_final: 0.7755 (mt) REVERT: Y 336 ASP cc_start: 0.8387 (t70) cc_final: 0.7959 (t0) REVERT: Y 370 SER cc_start: 0.8113 (m) cc_final: 0.7887 (t) REVERT: Y 384 ARG cc_start: 0.8028 (ptm-80) cc_final: 0.7822 (ttp80) REVERT: Y 418 LEU cc_start: 0.8129 (mm) cc_final: 0.7736 (mt) REVERT: Y 447 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.7932 (tt) REVERT: Y 462 LYS cc_start: 0.8014 (tmmt) cc_final: 0.7517 (tmmt) REVERT: Y 463 THR cc_start: 0.8099 (t) cc_final: 0.7274 (p) REVERT: Y 484 GLU cc_start: 0.8024 (tp30) cc_final: 0.7638 (tp30) REVERT: Y 531 GLN cc_start: 0.8059 (mm-40) cc_final: 0.7298 (mm110) REVERT: Y 542 ASP cc_start: 0.7646 (t0) cc_final: 0.7377 (t0) REVERT: U 107 HIS cc_start: 0.8029 (t-90) cc_final: 0.7826 (t70) REVERT: U 129 LYS cc_start: 0.8063 (ttmm) cc_final: 0.7807 (tppt) REVERT: U 130 LYS cc_start: 0.8418 (ttpp) cc_final: 0.8102 (ttmm) REVERT: U 146 VAL cc_start: 0.7244 (OUTLIER) cc_final: 0.7005 (m) REVERT: U 153 GLU cc_start: 0.7582 (mt-10) cc_final: 0.7373 (mm-30) REVERT: U 215 ASP cc_start: 0.7564 (OUTLIER) cc_final: 0.7000 (p0) REVERT: U 218 MET cc_start: 0.7760 (mtm) cc_final: 0.7499 (mtp) REVERT: U 253 ASN cc_start: 0.8517 (t0) cc_final: 0.8203 (t0) REVERT: U 256 ASP cc_start: 0.7684 (m-30) cc_final: 0.7415 (m-30) REVERT: U 262 SER cc_start: 0.7539 (t) cc_final: 0.7237 (t) REVERT: U 288 GLU cc_start: 0.7696 (tm-30) cc_final: 0.7272 (tm-30) REVERT: U 454 LYS cc_start: 0.8123 (mtpt) cc_final: 0.7869 (mtpt) REVERT: U 460 TYR cc_start: 0.8245 (t80) cc_final: 0.7879 (t80) REVERT: U 468 MET cc_start: 0.7773 (mmm) cc_final: 0.7442 (mmm) REVERT: U 490 TYR cc_start: 0.8090 (t80) cc_final: 0.7877 (t80) REVERT: V 138 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8399 (tp) REVERT: V 155 ARG cc_start: 0.8421 (tmm-80) cc_final: 0.8109 (ttt-90) REVERT: V 160 LYS cc_start: 0.8526 (ttmt) cc_final: 0.8232 (mtpp) REVERT: V 161 LYS cc_start: 0.8302 (OUTLIER) cc_final: 0.8097 (mttp) REVERT: V 230 LYS cc_start: 0.8488 (tttt) cc_final: 0.8198 (ttpp) REVERT: V 249 GLN cc_start: 0.7783 (OUTLIER) cc_final: 0.7503 (tp40) REVERT: V 417 TYR cc_start: 0.7688 (OUTLIER) cc_final: 0.7309 (m-80) REVERT: V 435 MET cc_start: 0.8651 (OUTLIER) cc_final: 0.7510 (mmt) REVERT: V 451 GLU cc_start: 0.8000 (mp0) cc_final: 0.7606 (mp0) REVERT: V 478 GLU cc_start: 0.7434 (mt-10) cc_final: 0.7155 (mt-10) REVERT: Z 63 MET cc_start: 0.8431 (ttm) cc_final: 0.8165 (ttp) REVERT: Z 85 ASP cc_start: 0.7684 (p0) cc_final: 0.7194 (p0) REVERT: Z 142 MET cc_start: 0.8306 (OUTLIER) cc_final: 0.8093 (mtm) REVERT: Z 166 GLN cc_start: 0.8190 (mp10) cc_final: 0.7437 (mp10) REVERT: Z 184 GLN cc_start: 0.7911 (mt0) cc_final: 0.7577 (mt0) REVERT: Z 197 ARG cc_start: 0.7842 (ttp80) cc_final: 0.7618 (ttp80) REVERT: Z 241 LYS cc_start: 0.7876 (mmtm) cc_final: 0.7594 (mmtm) REVERT: Z 286 ASP cc_start: 0.7509 (p0) cc_final: 0.7081 (p0) REVERT: Z 366 ILE cc_start: 0.8421 (tp) cc_final: 0.7953 (tp) REVERT: Z 374 GLN cc_start: 0.7806 (tp40) cc_final: 0.7392 (tp40) REVERT: Z 376 LEU cc_start: 0.8328 (tp) cc_final: 0.7884 (tp) REVERT: Z 391 GLU cc_start: 0.7424 (mt-10) cc_final: 0.7082 (mt-10) REVERT: R 7 ARG cc_start: 0.7490 (ttm110) cc_final: 0.6625 (ttm110) REVERT: C 1 MET cc_start: 0.7077 (tmm) cc_final: 0.6614 (tmm) outliers start: 209 outliers final: 125 residues processed: 2028 average time/residue: 1.6243 time to fit residues: 4320.1640 Evaluate side-chains 2082 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 1924 time to evaluate : 5.839 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 93 LYS Chi-restraints excluded: chain L residue 163 GLU Chi-restraints excluded: chain L residue 176 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 183 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 416 THR Chi-restraints excluded: chain A residue 420 ILE Chi-restraints excluded: chain A residue 482 VAL Chi-restraints excluded: chain A residue 704 ASP Chi-restraints excluded: chain A residue 711 LEU Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 888 VAL Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1048 ARG Chi-restraints excluded: chain A residue 1274 LEU Chi-restraints excluded: chain A residue 1318 ASP Chi-restraints excluded: chain A residue 1434 ILE Chi-restraints excluded: chain A residue 1503 ASN Chi-restraints excluded: chain A residue 1647 THR Chi-restraints excluded: chain A residue 1726 ARG Chi-restraints excluded: chain A residue 1811 LEU Chi-restraints excluded: chain A residue 1812 TRP Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1929 LEU Chi-restraints excluded: chain N residue 227 ASP Chi-restraints excluded: chain N residue 278 ARG Chi-restraints excluded: chain N residue 349 ARG Chi-restraints excluded: chain N residue 394 CYS Chi-restraints excluded: chain N residue 499 SER Chi-restraints excluded: chain N residue 538 GLU Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 555 HIS Chi-restraints excluded: chain N residue 573 ASN Chi-restraints excluded: chain N residue 576 GLU Chi-restraints excluded: chain N residue 687 MET Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 205 CYS Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 237 GLU Chi-restraints excluded: chain I residue 269 LEU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 288 THR Chi-restraints excluded: chain I residue 336 SER Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 615 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 714 LEU Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 218 GLN Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain O residue 369 VAL Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 416 GLU Chi-restraints excluded: chain O residue 533 THR Chi-restraints excluded: chain O residue 593 ARG Chi-restraints excluded: chain O residue 624 VAL Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 704 VAL Chi-restraints excluded: chain O residue 732 ARG Chi-restraints excluded: chain S residue 335 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 147 THR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 362 GLN Chi-restraints excluded: chain K residue 415 ASN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain K residue 525 MET Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 136 GLU Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 675 ILE Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 170 PHE Chi-restraints excluded: chain P residue 537 GLU Chi-restraints excluded: chain P residue 563 ASP Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 662 LEU Chi-restraints excluded: chain P residue 727 GLU Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain Q residue 39 ASP Chi-restraints excluded: chain Q residue 157 LEU Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 185 LEU Chi-restraints excluded: chain Q residue 193 LEU Chi-restraints excluded: chain Q residue 249 MET Chi-restraints excluded: chain Q residue 311 MET Chi-restraints excluded: chain Q residue 395 LEU Chi-restraints excluded: chain Q residue 430 GLU Chi-restraints excluded: chain Y residue 54 ARG Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 168 THR Chi-restraints excluded: chain Y residue 207 LEU Chi-restraints excluded: chain Y residue 212 LEU Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 447 LEU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 469 LEU Chi-restraints excluded: chain Y residue 485 LEU Chi-restraints excluded: chain Y residue 494 ASP Chi-restraints excluded: chain Y residue 506 GLN Chi-restraints excluded: chain Y residue 552 MET Chi-restraints excluded: chain U residue 101 ARG Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 215 ASP Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 444 GLU Chi-restraints excluded: chain U residue 450 VAL Chi-restraints excluded: chain U residue 462 VAL Chi-restraints excluded: chain U residue 508 GLU Chi-restraints excluded: chain U residue 518 GLN Chi-restraints excluded: chain V residue 83 ASP Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 161 LYS Chi-restraints excluded: chain V residue 249 GLN Chi-restraints excluded: chain V residue 325 GLU Chi-restraints excluded: chain V residue 407 GLN Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 435 MET Chi-restraints excluded: chain V residue 525 LEU Chi-restraints excluded: chain Z residue 142 MET Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 276 SER Chi-restraints excluded: chain Z residue 308 MET Chi-restraints excluded: chain Z residue 310 VAL Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 205 LEU Chi-restraints excluded: chain R residue 382 ILE Chi-restraints excluded: chain R residue 404 ASN Chi-restraints excluded: chain R residue 436 VAL Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 73 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 884 random chunks: chunk 521 optimal weight: 0.7980 chunk 839 optimal weight: 0.5980 chunk 512 optimal weight: 2.9990 chunk 398 optimal weight: 0.4980 chunk 583 optimal weight: 0.2980 chunk 880 optimal weight: 10.0000 chunk 810 optimal weight: 3.9990 chunk 701 optimal weight: 0.8980 chunk 72 optimal weight: 0.1980 chunk 541 optimal weight: 2.9990 chunk 430 optimal weight: 0.9980 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 101 ASN L 104 ASN L 146 GLN L 147 ASN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 155 GLN A 33 ASN A 449 GLN A 718 ASN A 936 ASN A1035 GLN A1115 ASN A1182 ASN ** A1781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 235 GLN I 374 GLN I 496 GLN I 503 ASN I 668 GLN ** I 696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 720 GLN K 20 GLN ** K 213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 494 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 517 GLN ** P 702 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 207 ASN ** Q 318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 352 GLN Y 106 GLN ** Y 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 184 GLN ** Y 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 367 GLN Y 390 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 249 GLN ** U 321 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 339 ASN ** U 395 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 292 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7647 moved from start: 0.2947 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 72969 Z= 0.176 Angle : 0.614 17.731 98762 Z= 0.303 Chirality : 0.040 0.255 10992 Planarity : 0.004 0.059 12596 Dihedral : 4.137 46.304 9728 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 10.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 2.34 % Allowed : 23.78 % Favored : 73.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.46 % 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: 1.07 (0.09), residues: 8827 helix: 1.66 (0.07), residues: 5568 sheet: 0.15 (0.22), residues: 570 loop : -1.18 (0.12), residues: 2689 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.081 0.002 TRP N 232 HIS 0.016 0.001 HIS U 321 PHE 0.032 0.001 PHE K 205 TYR 0.023 0.001 TYR V 460 ARG 0.015 0.000 ARG N 137 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17654 Ramachandran restraints generated. 8827 Oldfield, 0 Emsley, 8827 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2133 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 1951 time to evaluate : 5.900 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: L 136 MET cc_start: 0.8480 (ttm) cc_final: 0.8117 (ttm) REVERT: L 150 ASP cc_start: 0.7569 (m-30) cc_final: 0.7174 (m-30) REVERT: L 163 GLU cc_start: 0.5423 (OUTLIER) cc_final: 0.4765 (tm-30) REVERT: A 111 LEU cc_start: 0.8690 (pt) cc_final: 0.8424 (pp) REVERT: A 183 THR cc_start: 0.8206 (OUTLIER) cc_final: 0.7978 (t) REVERT: A 406 GLU cc_start: 0.8002 (mm-30) cc_final: 0.7665 (mm-30) REVERT: A 416 THR cc_start: 0.8577 (OUTLIER) cc_final: 0.8369 (p) REVERT: A 455 VAL cc_start: 0.8707 (p) cc_final: 0.8440 (p) REVERT: A 459 GLU cc_start: 0.7328 (pp20) cc_final: 0.6704 (pp20) REVERT: A 671 ASN cc_start: 0.8237 (t0) cc_final: 0.7920 (t0) REVERT: A 788 GLU cc_start: 0.7547 (mp0) cc_final: 0.7154 (mp0) REVERT: A 809 ASP cc_start: 0.7010 (m-30) cc_final: 0.6795 (m-30) REVERT: A 972 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7506 (tm-30) REVERT: A 1026 LEU cc_start: 0.8671 (OUTLIER) cc_final: 0.8420 (mm) REVERT: A 1030 GLU cc_start: 0.7824 (mt-10) cc_final: 0.7605 (mt-10) REVERT: A 1199 LYS cc_start: 0.8041 (ptmt) cc_final: 0.7747 (pttt) REVERT: A 1220 MET cc_start: 0.7538 (mmt) cc_final: 0.7197 (tpp) REVERT: A 1311 SER cc_start: 0.8454 (m) cc_final: 0.8218 (p) REVERT: A 1393 MET cc_start: 0.8527 (tpt) cc_final: 0.8326 (tpt) REVERT: A 1432 GLN cc_start: 0.7426 (tp40) cc_final: 0.6588 (tp40) REVERT: A 1436 GLU cc_start: 0.7091 (mt-10) cc_final: 0.6434 (mt-10) REVERT: A 1480 GLU cc_start: 0.7816 (mt-10) cc_final: 0.7526 (mt-10) REVERT: A 1589 TYR cc_start: 0.8194 (t80) cc_final: 0.7960 (t80) REVERT: A 1635 GLU cc_start: 0.7573 (tm-30) cc_final: 0.7243 (tm-30) REVERT: A 1647 THR cc_start: 0.8443 (OUTLIER) cc_final: 0.8207 (p) REVERT: A 1693 LYS cc_start: 0.8304 (mtmm) cc_final: 0.8022 (mtpp) REVERT: A 1734 LYS cc_start: 0.8700 (mttm) cc_final: 0.8367 (mtpp) REVERT: A 1756 LYS cc_start: 0.8538 (ttmm) cc_final: 0.8288 (ttmm) REVERT: A 1777 GLU cc_start: 0.7745 (tm-30) cc_final: 0.7388 (tm-30) REVERT: A 1850 CYS cc_start: 0.7991 (OUTLIER) cc_final: 0.7708 (m) REVERT: A 1867 CYS cc_start: 0.7925 (m) cc_final: 0.7668 (t) REVERT: A 1868 VAL cc_start: 0.8691 (p) cc_final: 0.8447 (t) REVERT: A 1881 GLN cc_start: 0.8207 (mm-40) cc_final: 0.7853 (mp10) REVERT: N 81 ASN cc_start: 0.8122 (t0) cc_final: 0.7914 (t0) REVERT: N 113 ASP cc_start: 0.7299 (m-30) cc_final: 0.6977 (m-30) REVERT: N 127 ARG cc_start: 0.7042 (mtt90) cc_final: 0.6643 (mtt90) REVERT: N 179 CYS cc_start: 0.8224 (p) cc_final: 0.7964 (t) REVERT: N 212 TYR cc_start: 0.7813 (t80) cc_final: 0.7590 (t80) REVERT: N 214 ARG cc_start: 0.8104 (mtt-85) cc_final: 0.7850 (mmt-90) REVERT: N 242 GLN cc_start: 0.8301 (mm-40) cc_final: 0.8037 (mm-40) REVERT: N 247 LEU cc_start: 0.8704 (mm) cc_final: 0.8445 (mt) REVERT: N 273 MET cc_start: 0.7431 (ttp) cc_final: 0.7143 (ttp) REVERT: N 278 ARG cc_start: 0.8111 (tpp-160) cc_final: 0.7841 (tpp-160) REVERT: N 302 LYS cc_start: 0.8346 (tptp) cc_final: 0.8102 (tptp) REVERT: N 323 ARG cc_start: 0.7573 (ttt90) cc_final: 0.7055 (ttt90) REVERT: N 350 ASP cc_start: 0.7398 (p0) cc_final: 0.7016 (p0) REVERT: N 369 ASP cc_start: 0.7360 (p0) cc_final: 0.7043 (p0) REVERT: N 417 LEU cc_start: 0.8664 (tp) cc_final: 0.8434 (tp) REVERT: N 418 GLU cc_start: 0.7623 (tm-30) cc_final: 0.7178 (tm-30) REVERT: N 419 VAL cc_start: 0.8280 (t) cc_final: 0.7655 (t) REVERT: N 451 ASP cc_start: 0.7550 (m-30) cc_final: 0.7272 (m-30) REVERT: N 478 GLU cc_start: 0.7633 (tp30) cc_final: 0.7190 (tp30) REVERT: N 504 LEU cc_start: 0.7571 (mt) cc_final: 0.7294 (mt) REVERT: N 526 ARG cc_start: 0.7331 (tmm160) cc_final: 0.7060 (tmm160) REVERT: N 538 GLU cc_start: 0.7818 (OUTLIER) cc_final: 0.7431 (tm-30) REVERT: N 540 ARG cc_start: 0.6572 (OUTLIER) cc_final: 0.5910 (pmt-80) REVERT: N 543 GLU cc_start: 0.7797 (pt0) cc_final: 0.7148 (pp20) REVERT: N 548 ARG cc_start: 0.7869 (tpt170) cc_final: 0.7557 (ttt180) REVERT: N 563 ASP cc_start: 0.7748 (t70) cc_final: 0.7485 (t0) REVERT: N 576 GLU cc_start: 0.6718 (OUTLIER) cc_final: 0.6400 (pm20) REVERT: N 632 MET cc_start: 0.7499 (mpp) cc_final: 0.6428 (tpt) REVERT: N 696 MET cc_start: 0.8608 (tpp) cc_final: 0.8159 (tpp) REVERT: I 12 ARG cc_start: 0.7996 (ttp80) cc_final: 0.7745 (mtp85) REVERT: I 76 ASP cc_start: 0.7521 (p0) cc_final: 0.7304 (p0) REVERT: I 154 LYS cc_start: 0.8248 (ttmm) cc_final: 0.8040 (ttmm) REVERT: I 158 GLU cc_start: 0.6912 (pp20) cc_final: 0.6349 (pp20) REVERT: I 170 ASP cc_start: 0.7485 (t0) cc_final: 0.7173 (t0) REVERT: I 213 ASP cc_start: 0.7326 (t70) cc_final: 0.6856 (t0) REVERT: I 220 VAL cc_start: 0.8597 (OUTLIER) cc_final: 0.8182 (m) REVERT: I 234 PHE cc_start: 0.8334 (m-80) cc_final: 0.8052 (m-80) REVERT: I 298 THR cc_start: 0.8414 (t) cc_final: 0.8143 (p) REVERT: I 322 MET cc_start: 0.7191 (mtp) cc_final: 0.6852 (mtp) REVERT: I 365 GLU cc_start: 0.7943 (mt-10) cc_final: 0.7695 (mt-10) REVERT: I 420 TRP cc_start: 0.8507 (t60) cc_final: 0.8238 (t60) REVERT: I 444 ASP cc_start: 0.7454 (p0) cc_final: 0.7204 (p0) REVERT: I 480 LYS cc_start: 0.8071 (mtmm) cc_final: 0.7670 (mttm) REVERT: I 498 TYR cc_start: 0.8383 (m-80) cc_final: 0.7590 (m-80) REVERT: I 509 GLU cc_start: 0.7742 (pm20) cc_final: 0.7502 (mp0) REVERT: I 516 TYR cc_start: 0.7596 (m-80) cc_final: 0.7012 (m-80) REVERT: I 557 TYR cc_start: 0.7512 (p90) cc_final: 0.6850 (p90) REVERT: I 561 ARG cc_start: 0.7478 (mtm180) cc_final: 0.7090 (mtt180) REVERT: I 578 ASN cc_start: 0.7860 (t0) cc_final: 0.7658 (t0) REVERT: I 600 ILE cc_start: 0.7864 (mp) cc_final: 0.7467 (tt) REVERT: I 632 ARG cc_start: 0.8519 (ttp-110) cc_final: 0.8297 (ttm110) REVERT: I 647 GLU cc_start: 0.7668 (tp30) cc_final: 0.7214 (tp30) REVERT: I 666 LEU cc_start: 0.8458 (tp) cc_final: 0.8053 (tt) REVERT: I 685 PHE cc_start: 0.7196 (t80) cc_final: 0.6866 (t80) REVERT: I 705 MET cc_start: 0.7448 (mpp) cc_final: 0.7154 (mpp) REVERT: I 709 LYS cc_start: 0.8266 (ttpt) cc_final: 0.7972 (ttpt) REVERT: I 717 MET cc_start: 0.3866 (tmm) cc_final: 0.3456 (tmm) REVERT: I 742 ARG cc_start: 0.7812 (ttm170) cc_final: 0.7404 (ttm170) REVERT: I 746 MET cc_start: 0.8493 (mmm) cc_final: 0.8270 (mmp) REVERT: O 124 PRO cc_start: 0.8259 (Cg_endo) cc_final: 0.8023 (Cg_exo) REVERT: O 239 GLU cc_start: 0.7791 (mm-30) cc_final: 0.7484 (mm-30) REVERT: O 249 ASP cc_start: 0.7526 (t0) cc_final: 0.7274 (t0) REVERT: O 252 GLU cc_start: 0.8189 (mp0) cc_final: 0.7779 (mp0) REVERT: O 326 GLU cc_start: 0.7586 (pt0) cc_final: 0.7279 (pt0) REVERT: O 334 SER cc_start: 0.7938 (m) cc_final: 0.7562 (t) REVERT: O 400 ASP cc_start: 0.7079 (m-30) cc_final: 0.6810 (m-30) REVERT: O 508 MET cc_start: 0.8879 (mtt) cc_final: 0.8538 (mtp) REVERT: O 672 VAL cc_start: 0.8842 (t) cc_final: 0.8455 (p) REVERT: O 726 LYS cc_start: 0.8223 (mtmt) cc_final: 0.7933 (mmmm) REVERT: K 129 LYS cc_start: 0.8231 (mmmm) cc_final: 0.7997 (mmtm) REVERT: K 430 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7863 (tm-30) REVERT: K 487 TYR cc_start: 0.8545 (t80) cc_final: 0.7970 (t80) REVERT: K 511 ASP cc_start: 0.7367 (p0) cc_final: 0.7149 (p0) REVERT: M 66 HIS cc_start: 0.8116 (t70) cc_final: 0.7874 (t70) REVERT: H 85 LEU cc_start: 0.8521 (tp) cc_final: 0.8288 (mt) REVERT: J 68 THR cc_start: 0.7973 (p) cc_final: 0.7719 (p) REVERT: J 136 GLU cc_start: 0.6809 (OUTLIER) cc_final: 0.6577 (mp0) REVERT: J 169 LYS cc_start: 0.8212 (pttm) cc_final: 0.7996 (pttm) REVERT: J 474 LEU cc_start: 0.8464 (tp) cc_final: 0.8205 (tt) REVERT: J 516 MET cc_start: 0.8155 (mmm) cc_final: 0.7937 (mmm) REVERT: J 565 ASN cc_start: 0.8205 (p0) cc_final: 0.7794 (p0) REVERT: J 655 GLU cc_start: 0.7299 (tm-30) cc_final: 0.6937 (tp30) REVERT: J 686 GLU cc_start: 0.7250 (tp30) cc_final: 0.6983 (tm-30) REVERT: J 709 ARG cc_start: 0.7861 (OUTLIER) cc_final: 0.7243 (ttm-80) REVERT: J 724 GLN cc_start: 0.7858 (tp-100) cc_final: 0.7560 (tm-30) REVERT: P 81 ASP cc_start: 0.7427 (m-30) cc_final: 0.7139 (m-30) REVERT: P 123 HIS cc_start: 0.8288 (t-90) cc_final: 0.7999 (t70) REVERT: P 127 LYS cc_start: 0.8512 (mtpp) cc_final: 0.8263 (mtpp) REVERT: P 129 ASP cc_start: 0.7232 (t0) cc_final: 0.6955 (t0) REVERT: P 150 SER cc_start: 0.8268 (OUTLIER) cc_final: 0.7974 (p) REVERT: P 163 ASP cc_start: 0.7662 (t0) cc_final: 0.7394 (t0) REVERT: P 452 PHE cc_start: 0.7817 (t80) cc_final: 0.7575 (t80) REVERT: P 468 GLU cc_start: 0.7728 (mp0) cc_final: 0.7374 (mp0) REVERT: P 490 HIS cc_start: 0.8421 (m90) cc_final: 0.8211 (m90) REVERT: P 507 ARG cc_start: 0.8189 (ttt-90) cc_final: 0.7847 (ttt-90) REVERT: P 511 GLU cc_start: 0.7719 (mm-30) cc_final: 0.7496 (mm-30) REVERT: P 610 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7795 (mm-30) REVERT: P 730 LYS cc_start: 0.8521 (tttt) cc_final: 0.8253 (tttm) REVERT: P 735 LYS cc_start: 0.8406 (mttt) cc_final: 0.8162 (mttt) REVERT: P 748 LYS cc_start: 0.8090 (tmtt) cc_final: 0.7790 (ttpp) REVERT: Q 12 GLN cc_start: 0.8046 (tm-30) cc_final: 0.7601 (tm-30) REVERT: Q 128 ILE cc_start: 0.8065 (tp) cc_final: 0.7754 (tp) REVERT: Q 141 ASP cc_start: 0.8204 (t0) cc_final: 0.8004 (m-30) REVERT: Q 158 LYS cc_start: 0.8818 (mttp) cc_final: 0.8617 (mttp) REVERT: Q 164 PHE cc_start: 0.8123 (t80) cc_final: 0.7900 (t80) REVERT: Q 183 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7677 (mt-10) REVERT: Q 185 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8684 (mt) REVERT: Q 192 LYS cc_start: 0.8374 (tmtt) cc_final: 0.8138 (tmtt) REVERT: Q 195 ASN cc_start: 0.7984 (t0) cc_final: 0.7677 (t0) REVERT: Q 196 GLU cc_start: 0.8061 (mm-30) cc_final: 0.7788 (mm-30) REVERT: Q 199 GLU cc_start: 0.7828 (mm-30) cc_final: 0.7570 (mm-30) REVERT: Q 283 GLU cc_start: 0.7856 (tt0) cc_final: 0.7631 (tt0) REVERT: Q 347 GLU cc_start: 0.7522 (mt-10) cc_final: 0.7179 (mt-10) REVERT: Q 377 GLU cc_start: 0.8463 (mm-30) cc_final: 0.8046 (mm-30) REVERT: Q 395 LEU cc_start: 0.8603 (OUTLIER) cc_final: 0.8310 (tt) REVERT: Q 423 LYS cc_start: 0.8121 (tptt) cc_final: 0.7524 (tptp) REVERT: Q 427 ASP cc_start: 0.7482 (m-30) cc_final: 0.7131 (m-30) REVERT: Y 44 MET cc_start: 0.8238 (mtm) cc_final: 0.8016 (mtm) REVERT: Y 78 GLN cc_start: 0.8380 (pt0) cc_final: 0.8099 (pt0) REVERT: Y 141 LYS cc_start: 0.7583 (mmtp) cc_final: 0.7370 (mtpp) REVERT: Y 186 ARG cc_start: 0.7051 (mmm160) cc_final: 0.6755 (mmm160) REVERT: Y 232 ASN cc_start: 0.8293 (t0) cc_final: 0.8091 (t0) REVERT: Y 295 GLU cc_start: 0.7227 (tt0) cc_final: 0.7009 (tt0) REVERT: Y 308 MET cc_start: 0.8241 (mmp) cc_final: 0.6636 (mmm) REVERT: Y 315 LEU cc_start: 0.7969 (OUTLIER) cc_final: 0.7752 (mt) REVERT: Y 336 ASP cc_start: 0.8374 (t70) cc_final: 0.7969 (t0) REVERT: Y 370 SER cc_start: 0.8118 (m) cc_final: 0.7888 (t) REVERT: Y 384 ARG cc_start: 0.7970 (ptm-80) cc_final: 0.7702 (tmm160) REVERT: Y 418 LEU cc_start: 0.8133 (mm) cc_final: 0.7738 (mt) REVERT: Y 462 LYS cc_start: 0.8014 (tmmt) cc_final: 0.7519 (tmmt) REVERT: Y 463 THR cc_start: 0.8089 (t) cc_final: 0.7254 (p) REVERT: Y 484 GLU cc_start: 0.8014 (tp30) cc_final: 0.7616 (tp30) REVERT: Y 531 GLN cc_start: 0.8021 (mm-40) cc_final: 0.7275 (mm110) REVERT: Y 542 ASP cc_start: 0.7648 (t0) cc_final: 0.7366 (t0) REVERT: U 107 HIS cc_start: 0.7999 (t-90) cc_final: 0.7791 (t70) REVERT: U 129 LYS cc_start: 0.8061 (ttmm) cc_final: 0.7807 (tppt) REVERT: U 130 LYS cc_start: 0.8412 (ttpp) cc_final: 0.8089 (ttmm) REVERT: U 146 VAL cc_start: 0.7282 (OUTLIER) cc_final: 0.7053 (m) REVERT: U 153 GLU cc_start: 0.7582 (mt-10) cc_final: 0.7366 (mm-30) REVERT: U 198 VAL cc_start: 0.8545 (p) cc_final: 0.8267 (t) REVERT: U 215 ASP cc_start: 0.7548 (OUTLIER) cc_final: 0.7004 (p0) REVERT: U 218 MET cc_start: 0.7740 (mtm) cc_final: 0.7487 (mtp) REVERT: U 252 GLN cc_start: 0.8239 (tp-100) cc_final: 0.7637 (tp-100) REVERT: U 253 ASN cc_start: 0.8504 (t0) cc_final: 0.8189 (t0) REVERT: U 256 ASP cc_start: 0.7673 (m-30) cc_final: 0.7409 (m-30) REVERT: U 262 SER cc_start: 0.7484 (t) cc_final: 0.7175 (t) REVERT: U 288 GLU cc_start: 0.7708 (tm-30) cc_final: 0.7269 (tm-30) REVERT: U 454 LYS cc_start: 0.8093 (mtpt) cc_final: 0.7864 (mtpt) REVERT: U 468 MET cc_start: 0.7776 (mmm) cc_final: 0.7457 (mmm) REVERT: U 490 TYR cc_start: 0.8087 (t80) cc_final: 0.7853 (t80) REVERT: V 138 LEU cc_start: 0.8612 (OUTLIER) cc_final: 0.8380 (tp) REVERT: V 160 LYS cc_start: 0.8519 (ttmt) cc_final: 0.8218 (mtpp) REVERT: V 161 LYS cc_start: 0.8315 (OUTLIER) cc_final: 0.8099 (mttp) REVERT: V 230 LYS cc_start: 0.8464 (tttt) cc_final: 0.8172 (ttpp) REVERT: V 243 LEU cc_start: 0.8292 (mm) cc_final: 0.8061 (mt) REVERT: V 249 GLN cc_start: 0.7781 (OUTLIER) cc_final: 0.7403 (tm-30) REVERT: V 417 TYR cc_start: 0.7615 (OUTLIER) cc_final: 0.7318 (m-80) REVERT: V 435 MET cc_start: 0.8637 (OUTLIER) cc_final: 0.7497 (mmt) REVERT: V 451 GLU cc_start: 0.8037 (mp0) cc_final: 0.7678 (mp0) REVERT: V 467 LYS cc_start: 0.8539 (mptp) cc_final: 0.8295 (mmtm) REVERT: V 478 GLU cc_start: 0.7430 (mt-10) cc_final: 0.7144 (mt-10) REVERT: Z 63 MET cc_start: 0.8425 (ttm) cc_final: 0.8164 (ttp) REVERT: Z 85 ASP cc_start: 0.7676 (p0) cc_final: 0.7188 (p0) REVERT: Z 142 MET cc_start: 0.8288 (OUTLIER) cc_final: 0.8081 (mtp) REVERT: Z 166 GLN cc_start: 0.8161 (mp10) cc_final: 0.7466 (mp10) REVERT: Z 184 GLN cc_start: 0.7897 (mt0) cc_final: 0.7561 (mt0) REVERT: Z 197 ARG cc_start: 0.7837 (ttp80) cc_final: 0.7605 (ttp80) REVERT: Z 241 LYS cc_start: 0.7825 (mmtm) cc_final: 0.7564 (mmtm) REVERT: Z 261 LEU cc_start: 0.6941 (mt) cc_final: 0.6723 (mm) REVERT: Z 286 ASP cc_start: 0.7491 (p0) cc_final: 0.7056 (p0) REVERT: Z 364 LYS cc_start: 0.8351 (tptm) cc_final: 0.8018 (tptm) REVERT: Z 366 ILE cc_start: 0.8381 (tp) cc_final: 0.7952 (tp) REVERT: Z 374 GLN cc_start: 0.7784 (tp40) cc_final: 0.7386 (tp40) REVERT: Z 383 LEU cc_start: 0.8436 (mm) cc_final: 0.8211 (mm) REVERT: Z 391 GLU cc_start: 0.7411 (mt-10) cc_final: 0.6949 (mt-10) REVERT: R 7 ARG cc_start: 0.7459 (ttm110) cc_final: 0.6585 (ttm110) REVERT: C 1 MET cc_start: 0.7043 (tmm) cc_final: 0.6577 (tmm) outliers start: 182 outliers final: 127 residues processed: 2033 average time/residue: 1.5904 time to fit residues: 4201.6543 Evaluate side-chains 2058 residues out of total 7830 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 151 poor density : 1907 time to evaluate : 5.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 163 GLU Chi-restraints excluded: chain L residue 176 ILE Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 183 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain A residue 416 THR Chi-restraints excluded: chain A residue 420 ILE Chi-restraints excluded: chain A residue 482 VAL Chi-restraints excluded: chain A residue 586 SER Chi-restraints excluded: chain A residue 704 ASP Chi-restraints excluded: chain A residue 781 GLU Chi-restraints excluded: chain A residue 888 VAL Chi-restraints excluded: chain A residue 1018 ASP Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1048 ARG Chi-restraints excluded: chain A residue 1154 ASP Chi-restraints excluded: chain A residue 1274 LEU Chi-restraints excluded: chain A residue 1434 ILE Chi-restraints excluded: chain A residue 1441 LEU Chi-restraints excluded: chain A residue 1503 ASN Chi-restraints excluded: chain A residue 1647 THR Chi-restraints excluded: chain A residue 1726 ARG Chi-restraints excluded: chain A residue 1811 LEU Chi-restraints excluded: chain A residue 1812 TRP Chi-restraints excluded: chain A residue 1850 CYS Chi-restraints excluded: chain A residue 1929 LEU Chi-restraints excluded: chain N residue 227 ASP Chi-restraints excluded: chain N residue 394 CYS Chi-restraints excluded: chain N residue 499 SER Chi-restraints excluded: chain N residue 538 GLU Chi-restraints excluded: chain N residue 540 ARG Chi-restraints excluded: chain N residue 555 HIS Chi-restraints excluded: chain N residue 573 ASN Chi-restraints excluded: chain N residue 576 GLU Chi-restraints excluded: chain N residue 687 MET Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain I residue 237 GLU Chi-restraints excluded: chain I residue 274 GLU Chi-restraints excluded: chain I residue 288 THR Chi-restraints excluded: chain I residue 336 SER Chi-restraints excluded: chain I residue 402 GLU Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 440 MET Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 615 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 714 LEU Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 218 GLN Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain O residue 369 VAL Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 416 GLU Chi-restraints excluded: chain O residue 533 THR Chi-restraints excluded: chain O residue 551 LEU Chi-restraints excluded: chain O residue 593 ARG Chi-restraints excluded: chain O residue 624 VAL Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 704 VAL Chi-restraints excluded: chain O residue 732 ARG Chi-restraints excluded: chain S residue 335 THR Chi-restraints excluded: chain S residue 414 HIS Chi-restraints excluded: chain K residue 147 THR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 362 GLN Chi-restraints excluded: chain K residue 415 ASN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain K residue 525 MET Chi-restraints excluded: chain K residue 527 ILE Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain J residue 22 ARG Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 136 GLU Chi-restraints excluded: chain J residue 465 LEU Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 675 ILE Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain P residue 100 GLN Chi-restraints excluded: chain P residue 150 SER Chi-restraints excluded: chain P residue 165 ASP Chi-restraints excluded: chain P residue 170 PHE Chi-restraints excluded: chain P residue 537 GLU Chi-restraints excluded: chain P residue 563 ASP Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 662 LEU Chi-restraints excluded: chain P residue 727 GLU Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 185 LEU Chi-restraints excluded: chain Q residue 200 LEU Chi-restraints excluded: chain Q residue 311 MET Chi-restraints excluded: chain Q residue 395 LEU Chi-restraints excluded: chain Q residue 430 GLU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 144 GLU Chi-restraints excluded: chain Y residue 212 LEU Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Y residue 411 GLU Chi-restraints excluded: chain Y residue 452 LEU Chi-restraints excluded: chain Y residue 469 LEU Chi-restraints excluded: chain Y residue 494 ASP Chi-restraints excluded: chain Y residue 506 GLN Chi-restraints excluded: chain Y residue 552 MET Chi-restraints excluded: chain U residue 101 ARG Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 215 ASP Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 444 GLU Chi-restraints excluded: chain U residue 450 VAL Chi-restraints excluded: chain U residue 508 GLU Chi-restraints excluded: chain U residue 518 GLN Chi-restraints excluded: chain V residue 83 ASP Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 161 LYS Chi-restraints excluded: chain V residue 249 GLN Chi-restraints excluded: chain V residue 325 GLU Chi-restraints excluded: chain V residue 417 TYR Chi-restraints excluded: chain V residue 435 MET Chi-restraints excluded: chain V residue 475 LYS Chi-restraints excluded: chain V residue 525 LEU Chi-restraints excluded: chain Z residue 142 MET Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 276 SER Chi-restraints excluded: chain Z residue 308 MET Chi-restraints excluded: chain Z residue 310 VAL Chi-restraints excluded: chain Z residue 452 LEU Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 205 LEU Chi-restraints excluded: chain R residue 382 ILE Chi-restraints excluded: chain R residue 404 ASN Chi-restraints excluded: chain R residue 436 VAL Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 73 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 884 random chunks: chunk 557 optimal weight: 0.5980 chunk 747 optimal weight: 3.9990 chunk 214 optimal weight: 2.9990 chunk 646 optimal weight: 0.7980 chunk 103 optimal weight: 0.0010 chunk 194 optimal weight: 4.9990 chunk 702 optimal weight: 1.9990 chunk 293 optimal weight: 2.9990 chunk 721 optimal weight: 7.9990 chunk 88 optimal weight: 6.9990 chunk 129 optimal weight: 0.3980 overall best weight: 0.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 147 ASN ** L 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 155 GLN A 449 GLN A 718 ASN A 936 ASN A1035 GLN A1115 ASN A1182 ASN ** A1781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 235 GLN ** I 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 496 GLN I 503 ASN I 531 ASN I 668 GLN ** I 696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 20 GLN ** K 213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 494 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 565 ASN ** P 702 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 207 ASN ** Q 318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 352 GLN Q 382 ASN Y 106 GLN Y 172 ASN Y 184 GLN Y 367 GLN Y 390 GLN Y 471 GLN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 249 GLN ** U 321 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 339 ASN ** U 395 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 448 GLN V 211 ASN V 292 GLN V 355 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 151 GLN ** Z 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 471 GLN ** R 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3999 r_free = 0.3999 target = 0.160295 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3532 r_free = 0.3532 target = 0.125407 restraints weight = 171846.419| |-----------------------------------------------------------------------------| r_work (start): 0.3512 rms_B_bonded: 2.87 r_work: 0.3344 rms_B_bonded: 3.31 restraints_weight: 0.5000 r_work (final): 0.3344 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3348 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3348 r_free = 0.3348 target_work(ls_wunit_k1) = 0.114 | | occupancies: max = 1.00 min = 0.25 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3348 r_free = 0.3348 target_work(ls_wunit_k1) = 0.114 | | occupancies: max = 1.00 min = 0.24 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3348 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7616 moved from start: 0.2974 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 72969 Z= 0.206 Angle : 0.625 17.597 98762 Z= 0.309 Chirality : 0.041 0.480 10992 Planarity : 0.004 0.061 12596 Dihedral : 4.146 46.375 9728 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 10.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.98 % Favored : 97.02 % Rotamer: Outliers : 2.25 % Allowed : 24.04 % Favored : 73.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.46 % 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: 1.06 (0.09), residues: 8827 helix: 1.63 (0.07), residues: 5571 sheet: 0.18 (0.22), residues: 569 loop : -1.16 (0.12), residues: 2687 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.078 0.002 TRP N 232 HIS 0.014 0.001 HIS U 321 PHE 0.033 0.001 PHE K 205 TYR 0.023 0.001 TYR Y 82 ARG 0.011 0.001 ARG K 63 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 50144.39 seconds wall clock time: 857 minutes 51.52 seconds (51471.52 seconds total)