Starting phenix.real_space_refine on Sun Oct 13 13:06:19 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gaw_13931/10_2024/9gaw_13931.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gaw_13931/10_2024/9gaw_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/9gaw_13931/10_2024/9gaw_13931.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gaw_13931/10_2024/9gaw_13931.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gaw_13931/10_2024/9gaw_13931.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gaw_13931/10_2024/9gaw_13931.cif" } 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 394 5.16 5 C 42564 2.51 5 N 11412 2.21 5 O 12264 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 54 residue(s): 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5477/modules/chem_data/mon_lib" Total number of atoms: 66640 Number of models: 1 Model: "" Number of chains: 24 Chain: "L" Number of atoms: 1404 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1404 Classifications: {'peptide': 178} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain breaks: 1 Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 36 Planarities with less than four sites: {'GLU:plan': 2, 'HIS:plan': 1, 'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 Chain: "D" Number of atoms: 446 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 50} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 12 Conformer: "B" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 50} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 12 bond proxies already assigned to first conformer: 452 Chain: "A" Number of atoms: 12378 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1602, 12378 Classifications: {'peptide': 1602} Incomplete info: {'truncation_to_alanine': 75} Link IDs: {'PCIS': 2, 'PTRANS': 87, 'TRANS': 1512} Chain breaks: 13 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 275 Unresolved non-hydrogen angles: 340 Unresolved non-hydrogen dihedrals: 223 Unresolved non-hydrogen chiralities: 15 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 2, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 5, 'PHE:plan': 1, 'GLU:plan': 11, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 178 Chain: "N" Number of atoms: 4632 Number of conformers: 1 Conformer: "" Number of residues, atoms: 632, 4632 Classifications: {'peptide': 632} Incomplete info: {'truncation_to_alanine': 131} Link IDs: {'PTRANS': 28, 'TRANS': 603} Chain breaks: 7 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 538 Unresolved non-hydrogen angles: 668 Unresolved non-hydrogen dihedrals: 445 Unresolved non-hydrogen chiralities: 29 Planarities with less than four sites: {'GLN:plan1': 11, 'ASP:plan': 11, 'TYR:plan': 2, 'TRP:plan': 2, 'HIS:plan': 2, 'PHE:plan': 5, 'GLU:plan': 28, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 351 Chain: "I" Number of atoms: 5675 Number of conformers: 1 Conformer: "" Number of residues, atoms: 721, 5675 Classifications: {'peptide': 721} Incomplete info: {'truncation_to_alanine': 35} Link IDs: {'PCIS': 1, 'PTRANS': 23, 'TRANS': 696} Chain breaks: 3 Unresolved non-hydrogen bonds: 130 Unresolved non-hydrogen angles: 159 Unresolved non-hydrogen dihedrals: 109 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'TYR:plan': 2, 'ASN:plan1': 6, 'ASP:plan': 3, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 80 Chain: "O" Number of atoms: 5473 Number of conformers: 1 Conformer: "" Number of residues, atoms: 699, 5473 Classifications: {'peptide': 699} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 19, 'TRANS': 679} Chain breaks: 3 Unresolved non-hydrogen bonds: 79 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 67 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 8, 'GLN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 48 Chain: "S" Number of atoms: 655 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 655 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain breaks: 3 Unresolved non-hydrogen bonds: 102 Unresolved non-hydrogen angles: 117 Unresolved non-hydrogen dihedrals: 94 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'HIS:plan': 2, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 45 Chain: "K" Number of atoms: 4164 Number of conformers: 1 Conformer: "" Number of residues, atoms: 518, 4164 Classifications: {'peptide': 518} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 16, 'TRANS': 501} Chain breaks: 2 Unresolved non-hydrogen bonds: 57 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 53 Planarities with less than four sites: {'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 45 Chain: "G" Number of atoms: 221 Number of conformers: 1 Conformer: "" Number of residues, atoms: 26, 221 Classifications: {'peptide': 26} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 1, 'TRANS': 24} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 1 Chain: "W" Number of atoms: 222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 26, 222 Classifications: {'peptide': 26} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 1, 'TRANS': 24} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 4 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "M" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 514 Classifications: {'peptide': 64} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 4, 'TRANS': 59} Chain breaks: 1 Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 19 Chain: "H" Number of atoms: 469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 469 Classifications: {'peptide': 58} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "J" Number of atoms: 3957 Number of conformers: 1 Conformer: "" Number of residues, atoms: 499, 3957 Classifications: {'peptide': 499} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 15, 'TRANS': 483} Chain breaks: 1 Unresolved non-hydrogen bonds: 51 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 42 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 26 Chain: "P" Number of atoms: 3929 Number of conformers: 1 Conformer: "" Number of residues, atoms: 491, 3929 Classifications: {'peptide': 491} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 15, 'TRANS': 475} Chain breaks: 1 Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 20 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "Q" Number of atoms: 4064 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 505, 4056 Classifications: {'peptide': 505} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 14, 'TRANS': 490} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 4, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 23 Conformer: "B" Number of residues, atoms: 505, 4056 Classifications: {'peptide': 505} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 14, 'TRANS': 490} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 4, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 23 bond proxies already assigned to first conformer: 4145 Chain: "Y" Number of atoms: 3696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 499, 3696 Classifications: {'peptide': 499} Incomplete info: {'truncation_to_alanine': 54} Link IDs: {'PTRANS': 15, 'TRANS': 483} Chain breaks: 1 Unresolved non-hydrogen bonds: 232 Unresolved non-hydrogen angles: 268 Unresolved non-hydrogen dihedrals: 205 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'TYR:plan': 3, 'GLU:plan': 12, 'ARG:plan': 8, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 121 Chain: "U" Number of atoms: 3888 Number of conformers: 1 Conformer: "" Number of residues, atoms: 488, 3888 Classifications: {'peptide': 488} Incomplete info: {'truncation_to_alanine': 39} Link IDs: {'PTRANS': 12, 'TRANS': 475} Chain breaks: 1 Unresolved non-hydrogen bonds: 160 Unresolved non-hydrogen angles: 202 Unresolved non-hydrogen dihedrals: 141 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 4, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 97 Chain: "V" Number of atoms: 4012 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 493, 4004 Classifications: {'peptide': 493} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 13, 'TRANS': 479} Chain breaks: 1 Unresolved non-hydrogen bonds: 63 Unresolved non-hydrogen angles: 77 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 4, 'ARG:plan': 1, 'PHE:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 40 Conformer: "B" Number of residues, atoms: 493, 4004 Classifications: {'peptide': 493} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 13, 'TRANS': 479} Chain breaks: 1 Unresolved non-hydrogen bonds: 63 Unresolved non-hydrogen angles: 77 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 4, 'ARG:plan': 1, 'PHE:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 40 bond proxies already assigned to first conformer: 4088 Chain: "R" Number of atoms: 3015 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3015 Classifications: {'peptide': 415} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 63} Link IDs: {'PTRANS': 14, 'TRANS': 400} Chain breaks: 5 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 250 Unresolved non-hydrogen angles: 308 Unresolved non-hydrogen dihedrals: 210 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 7, 'HIS:plan': 3, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 5, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 153 Chain: "C" Number of atoms: 573 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 573 Classifications: {'peptide': 81} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 4, 'TRANS': 76} Unresolved non-hydrogen bonds: 82 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 70 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 2, 'ASN:plan1': 1, 'HIS:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 47 Chain: "Z" Number of atoms: 3247 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 455, 3245 Classifications: {'peptide': 455} Incomplete info: {'truncation_to_alanine': 87} Link IDs: {'PTRANS': 14, 'TRANS': 440} Chain breaks: 1 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 334 Unresolved non-hydrogen angles: 405 Unresolved non-hydrogen dihedrals: 279 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'GLN:plan1': 7, 'ASP:plan': 4, 'TYR:plan': 4, 'ASN:plan1': 5, 'HIS:plan': 1, 'GLU:plan': 12, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 171 Conformer: "B" Number of residues, atoms: 455, 3245 Classifications: {'peptide': 455} Incomplete info: {'truncation_to_alanine': 87} Link IDs: {'PTRANS': 14, 'TRANS': 440} Chain breaks: 1 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 334 Unresolved non-hydrogen angles: 405 Unresolved non-hydrogen dihedrals: 279 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'GLN:plan1': 7, 'ASP:plan': 4, 'TYR:plan': 4, 'ASN:plan1': 5, 'HIS:plan': 1, 'GLU:plan': 12, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 171 bond proxies already assigned to first conformer: 3290 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 15646 SG CYS N 221 67.104 22.552 181.439 1.00 64.17 S ATOM 15661 SG CYS N 224 64.803 22.236 183.768 1.00 30.00 S ATOM 15714 SG CYS N 231 63.687 20.152 182.367 1.00 60.37 S ATOM 15734 SG CYS N 233 63.112 23.449 180.914 1.00 70.18 S ATOM 30291 SG CYS S 378 121.258 63.890 142.888 1.00 93.10 S ATOM 30316 SG CYS S 381 119.830 63.985 139.359 1.00 89.41 S ATOM 30424 SG CYS S 396 121.575 67.071 140.885 1.00 93.57 S ATOM 30455 SG CYS S 401 118.087 65.913 141.972 1.00 92.69 S ATOM 30496 SG CYS S 406 125.921 64.530 155.744 1.00 87.72 S ATOM 30514 SG CYS S 409 124.531 60.824 157.535 1.00 30.00 S ATOM 62969 SG CYS C 23 139.598 61.470 134.693 1.00 84.14 S ATOM 62987 SG CYS C 26 136.126 61.680 136.106 1.00 81.36 S ATOM 63221 SG CYS C 59 136.499 59.978 132.826 1.00 83.13 S ATOM 63046 SG CYS C 34 133.256 55.765 133.561 1.00 80.41 S ATOM 63067 SG CYS C 37 132.424 52.317 133.718 1.00 77.91 S ATOM 63106 SG CYS C 44 135.873 53.867 135.366 1.00 82.92 S ATOM 63157 SG CYS C 51 150.931 63.447 130.537 1.00 78.16 S ATOM 63315 SG CYS C 73 147.434 64.951 129.886 1.00 82.15 S ATOM 63333 SG CYS C 76 150.975 67.137 130.558 1.00 78.79 S Time building chain proxies: 34.19, per 1000 atoms: 0.51 Number of scatterers: 66640 At special positions: 0 Unit cell: (171.2, 209.72, 237.54, 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 394 16.00 O 12264 8.00 N 11412 7.00 C 42564 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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: 12.98 Conformation dependent library (CDL) restraints added in 7.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN C 101 " pdb="ZN ZN C 101 " - pdb=" ND1 HIS C 56 " pdb="ZN ZN C 101 " - pdb=" SG CYS C 26 " pdb="ZN ZN C 101 " - pdb=" SG CYS C 59 " pdb="ZN ZN C 101 " - pdb=" SG CYS C 23 " pdb=" ZN C 102 " pdb="ZN ZN C 102 " - pdb=" SG CYS C 44 " pdb="ZN ZN C 102 " - pdb=" ND1 HIS C 58 " pdb="ZN ZN C 102 " - pdb=" SG CYS C 37 " pdb="ZN ZN C 102 " - pdb=" SG CYS C 34 " pdb=" ZN C 103 " pdb="ZN ZN C 103 " - pdb=" SG CYS C 73 " pdb="ZN ZN C 103 " - pdb=" SG CYS C 76 " pdb="ZN ZN C 103 " - pdb=" ND1 HIS C 53 " 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 231 " pdb="ZN ZN N 901 " - pdb=" SG CYS N 233 " pdb=" ZN S 501 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 381 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 401 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 378 " pdb="ZN ZN S 501 " - pdb=" SG CYS S 396 " pdb=" ZN S 502 " pdb="ZN ZN S 502 " - pdb=" NE2 HIS S 414 " pdb="ZN ZN S 502 " - pdb=" SG CYS S 406 " pdb="ZN ZN S 502 " - pdb=" SG CYS S 409 " Number of angles added : 21 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16438 Finding SS restraints... Secondary structure from input PDB file: 421 helices and 36 sheets defined 67.2% alpha, 6.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.64 Creating SS restraints... Processing helix chain 'L' and resid 12 through 19 removed outlier: 3.672A pdb=" N LEU L 16 " --> pdb=" O ASP L 12 " (cutoff:3.500A) Processing helix chain 'L' and resid 41 through 46 removed outlier: 3.578A pdb=" N LEU L 45 " --> pdb=" O GLY L 41 " (cutoff:3.500A) Processing helix chain 'L' and resid 146 through 148 No H-bonds generated for 'chain 'L' and resid 146 through 148' Processing helix chain 'L' and resid 175 through 180 Processing helix chain 'D' and resid 27 through 46 Processing helix chain 'A' and resid 22 through 30 removed outlier: 4.035A pdb=" N ASP A 26 " --> pdb=" O PRO A 22 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N HIS A 30 " --> pdb=" O ASP A 26 " (cutoff:3.500A) Processing helix chain 'A' and resid 143 through 145 No H-bonds generated for 'chain 'A' and resid 143 through 145' Processing helix chain 'A' and resid 275 through 283 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: 4.261A pdb=" N ASN A 680 " --> pdb=" O ALA A 676 " (cutoff:3.500A) Processing helix chain 'A' and resid 704 through 712 Processing helix chain 'A' and resid 713 through 722 removed outlier: 3.618A pdb=" N VAL A 719 " --> pdb=" O TYR A 715 " (cutoff:3.500A) Processing helix chain 'A' and resid 724 through 729 Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 774 Processing helix chain 'A' and resid 775 through 780 removed outlier: 6.222A pdb=" N LEU A 778 " --> pdb=" O LEU A 775 " (cutoff:3.500A) Processing helix chain 'A' and resid 781 through 797 removed outlier: 4.159A pdb=" N GLU A 788 " --> pdb=" O CYS A 784 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU A 789 " --> pdb=" O SER A 785 " (cutoff:3.500A) Processing helix chain 'A' and resid 799 through 810 Processing helix chain 'A' and resid 824 through 829 removed outlier: 4.284A pdb=" N GLY A 829 " --> pdb=" O PRO A 825 " (cutoff:3.500A) Processing helix chain 'A' and resid 843 through 854 Processing helix chain 'A' and resid 867 through 881 Processing helix chain 'A' and resid 884 through 890 removed outlier: 3.996A pdb=" N VAL A 888 " --> pdb=" O ASP A 884 " (cutoff:3.500A) removed outlier: 3.785A 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 947 Processing helix chain 'A' and resid 952 through 965 Processing helix chain 'A' and resid 971 through 979 Processing helix chain 'A' and resid 980 through 984 removed outlier: 3.563A pdb=" N LEU A 983 " --> pdb=" O ARG A 980 " (cutoff:3.500A) Processing helix chain 'A' and resid 1020 through 1028 Processing helix chain 'A' and resid 1032 through 1042 Processing helix chain 'A' and resid 1058 through 1078 removed outlier: 3.761A pdb=" N ARG A1076 " --> pdb=" O GLN A1072 " (cutoff:3.500A) Processing helix chain 'A' and resid 1079 through 1088 removed outlier: 4.453A pdb=" N GLY A1083 " --> pdb=" O ALA A1079 " (cutoff:3.500A) Processing helix chain 'A' and resid 1132 through 1146 Processing helix chain 'A' and resid 1154 through 1161 Processing helix chain 'A' and resid 1168 through 1183 Processing helix chain 'A' and resid 1184 through 1188 removed outlier: 3.508A pdb=" N LYS A1187 " --> pdb=" O HIS A1184 " (cutoff:3.500A) Processing helix chain 'A' and resid 1189 through 1200 removed outlier: 3.844A pdb=" N GLY A1200 " --> pdb=" O TYR A1196 " (cutoff:3.500A) Processing helix chain 'A' and resid 1201 through 1217 Processing helix chain 'A' and resid 1221 through 1230 Processing helix chain 'A' and resid 1246 through 1261 Processing helix chain 'A' and resid 1266 through 1278 removed outlier: 3.973A pdb=" N GLY A1278 " --> pdb=" O LEU A1274 " (cutoff:3.500A) Processing helix chain 'A' and resid 1290 through 1307 Processing helix chain 'A' and resid 1320 through 1331 Processing helix chain 'A' and resid 1359 through 1375 Proline residue: A1365 - end of helix Processing helix chain 'A' and resid 1380 through 1386 removed outlier: 3.649A pdb=" N TRP A1386 " --> pdb=" O SER A1382 " (cutoff:3.500A) Processing helix chain 'A' and resid 1392 through 1397 Processing helix chain 'A' and resid 1400 through 1415 removed outlier: 3.511A pdb=" N LEU A1406 " --> pdb=" O GLU A1402 " (cutoff:3.500A) Processing helix chain 'A' and resid 1422 through 1429 removed outlier: 3.705A pdb=" N ASN A1429 " --> pdb=" O TRP A1425 " (cutoff:3.500A) Processing helix chain 'A' and resid 1431 through 1438 Processing helix chain 'A' and resid 1453 through 1476 Processing helix chain 'A' and resid 1481 through 1500 Processing helix chain 'A' and resid 1503 through 1508 Processing helix chain 'A' and resid 1508 through 1527 Processing helix chain 'A' and resid 1532 through 1545 Processing helix chain 'A' and resid 1551 through 1566 Processing helix chain 'A' and resid 1567 through 1570 Processing helix chain 'A' and resid 1577 through 1588 Processing helix chain 'A' and resid 1603 through 1612 removed outlier: 4.481A pdb=" N TYR A1610 " --> pdb=" O ARG A1607 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL A1611 " --> pdb=" O HIS A1608 " (cutoff:3.500A) Processing helix chain 'A' and resid 1659 through 1661 No H-bonds generated for 'chain 'A' and resid 1659 through 1661' Processing helix chain 'A' and resid 1684 through 1693 Processing helix chain 'A' and resid 1725 through 1733 removed outlier: 3.700A pdb=" N GLU A1729 " --> pdb=" O ASN A1725 " (cutoff:3.500A) Processing helix chain 'A' and resid 1734 through 1741 removed outlier: 4.533A 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 1763 through 1781 removed outlier: 4.288A pdb=" N ILE A1767 " --> pdb=" O GLN A1763 " (cutoff:3.500A) 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 1821 Processing helix chain 'A' and resid 1824 through 1830 removed outlier: 4.139A pdb=" N GLU A1828 " --> pdb=" O ARG A1824 " (cutoff:3.500A) Processing helix chain 'A' and resid 1843 through 1863 removed outlier: 3.587A pdb=" N LEU A1860 " --> pdb=" O LEU A1856 " (cutoff:3.500A) Processing helix chain 'A' and resid 1863 through 1874 removed outlier: 3.865A pdb=" N CYS A1867 " --> pdb=" O GLY A1863 " (cutoff:3.500A) Processing helix chain 'A' and resid 1878 through 1880 No H-bonds generated for 'chain 'A' and resid 1878 through 1880' Processing helix chain 'A' and resid 1881 through 1893 Processing helix chain 'A' and resid 1896 through 1900 Processing helix chain 'A' and resid 1910 through 1920 removed outlier: 4.220A pdb=" N GLN A1920 " --> pdb=" O PHE A1916 " (cutoff:3.500A) Processing helix chain 'A' and resid 1924 through 1936 removed outlier: 3.584A pdb=" N ARG A1930 " --> pdb=" O ARG A1926 " (cutoff:3.500A) Proline residue: A1933 - end of helix Processing helix chain 'N' and resid 18 through 32 Processing helix chain 'N' and resid 56 through 65 removed outlier: 3.780A pdb=" N GLU N 60 " --> pdb=" O ARG N 56 " (cutoff:3.500A) Processing helix chain 'N' and resid 67 through 69 No H-bonds generated for 'chain 'N' and resid 67 through 69' Processing helix chain 'N' and resid 70 through 86 Processing helix chain 'N' and resid 86 through 100 removed outlier: 3.581A pdb=" N GLU N 90 " --> pdb=" O ASN N 86 " (cutoff:3.500A) Processing helix chain 'N' and resid 103 through 138 Proline residue: N 124 - end of helix Processing helix chain 'N' and resid 148 through 162 Processing helix chain 'N' and resid 166 through 189 Processing helix chain 'N' and resid 191 through 195 Processing helix chain 'N' and resid 205 through 218 removed outlier: 3.693A pdb=" N TYR N 213 " --> pdb=" O ARG N 209 " (cutoff:3.500A) Processing helix chain 'N' and resid 227 through 231 Processing helix chain 'N' and resid 232 through 249 removed outlier: 4.205A pdb=" N GLU N 238 " --> pdb=" O ARG N 234 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N HIS N 241 " --> pdb=" O LEU N 237 " (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 319 through 343 Processing helix chain 'N' and resid 343 through 350 removed outlier: 3.714A 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: 3.554A 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 450 through 458 Processing helix chain 'N' and resid 476 through 480 removed outlier: 3.867A pdb=" N TRP N 480 " --> pdb=" O PRO N 477 " (cutoff:3.500A) Processing helix chain 'N' and resid 500 through 510 removed outlier: 4.155A pdb=" N TYR N 509 " --> pdb=" O LEU N 505 " (cutoff:3.500A) Processing helix chain 'N' and resid 511 through 530 Processing helix chain 'N' and resid 534 through 550 Processing helix chain 'N' and resid 554 through 581 removed outlier: 3.518A pdb=" N MET N 560 " --> pdb=" O PHE N 556 " (cutoff:3.500A) Processing helix chain 'N' and resid 612 through 630 Processing helix chain 'N' and resid 660 through 671 Processing helix chain 'N' and resid 677 through 686 Processing helix chain 'N' and resid 688 through 703 removed outlier: 4.285A pdb=" N VAL N 698 " --> pdb=" O ARG N 694 " (cutoff:3.500A) removed outlier: 4.218A 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 160 through 170 removed outlier: 4.009A pdb=" N ILE I 164 " --> pdb=" O ASN I 160 " (cutoff:3.500A) Processing helix chain 'I' and resid 238 through 244 Processing helix chain 'I' and resid 244 through 276 Processing helix chain 'I' and resid 277 through 280 Processing helix chain 'I' and resid 281 through 294 Processing helix chain 'I' and resid 299 through 311 Processing helix chain 'I' and resid 314 through 323 Processing helix chain 'I' and resid 326 through 371 removed outlier: 4.431A pdb=" N GLN I 353 " --> pdb=" O ILE I 349 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N SER I 354 " --> pdb=" O SER I 350 " (cutoff:3.500A) Processing helix chain 'I' and resid 372 through 377 Processing helix chain 'I' and resid 378 through 380 No H-bonds generated for 'chain 'I' and resid 378 through 380' Processing helix chain 'I' and resid 382 through 429 Processing helix chain 'I' and resid 441 through 456 Processing helix chain 'I' and resid 475 through 480 Processing helix chain 'I' and resid 495 through 504 Processing helix chain 'I' and resid 521 through 548 Proline residue: I 540 - end of helix removed outlier: 3.667A pdb=" N MET I 548 " --> pdb=" O ILE I 544 " (cutoff:3.500A) Processing helix chain 'I' and resid 671 through 675 Processing helix chain 'O' and resid 31 through 46 Processing helix chain 'O' and resid 54 through 70 removed outlier: 3.980A pdb=" N ARG O 59 " --> pdb=" O MET O 55 " (cutoff:3.500A) removed outlier: 4.109A 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: 3.836A pdb=" N ALA O 90 " --> pdb=" O CYS O 86 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASN O 91 " --> pdb=" O PRO O 87 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N SER O 92 " --> pdb=" O GLN O 88 " (cutoff:3.500A) Processing helix chain 'O' and resid 104 through 118 removed outlier: 3.669A 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 167 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 264 removed outlier: 3.742A pdb=" N HIS O 254 " --> pdb=" O PHE O 250 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL O 264 " --> pdb=" O ASN O 260 " (cutoff:3.500A) Processing helix chain 'O' and resid 266 through 281 Processing helix chain 'O' and resid 288 through 292 Processing helix chain 'O' and resid 298 through 315 removed outlier: 4.169A pdb=" N TYR O 302 " --> pdb=" O ARG O 298 " (cutoff:3.500A) Processing helix chain 'O' and resid 316 through 334 removed outlier: 3.696A pdb=" N GLU O 326 " --> pdb=" O LEU O 322 " (cutoff:3.500A) Processing helix chain 'O' and resid 336 through 351 Processing helix chain 'O' and resid 357 through 370 Processing helix chain 'O' and resid 373 through 392 Processing helix chain 'O' and resid 394 through 412 removed outlier: 3.740A pdb=" N ASP O 404 " --> pdb=" O ASP O 400 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N SER O 405 " --> pdb=" O ALA O 401 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU O 408 " --> pdb=" O ASP O 404 " (cutoff:3.500A) Processing helix chain 'O' and resid 414 through 432 Processing helix chain 'O' and resid 434 through 447 Processing helix chain 'O' and resid 463 through 480 Processing helix chain 'O' and resid 482 through 497 Processing helix chain 'O' and resid 503 through 522 removed outlier: 4.347A pdb=" N TRP O 507 " --> pdb=" O HIS O 503 " (cutoff:3.500A) Processing helix chain 'O' and resid 524 through 539 removed outlier: 3.863A pdb=" N THR O 533 " --> pdb=" O ASP O 529 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLY O 534 " --> pdb=" O SER O 530 " (cutoff:3.500A) Processing helix chain 'O' and resid 539 through 554 Processing helix chain 'O' and resid 556 through 575 removed outlier: 3.582A pdb=" N ALA O 560 " --> pdb=" O GLN O 556 " (cutoff:3.500A) Processing helix chain 'O' and resid 576 through 592 Processing helix chain 'O' and resid 596 through 599 Processing helix chain 'O' and resid 600 through 615 Processing helix chain 'O' and resid 616 through 635 Processing helix chain 'O' and resid 636 through 648 removed outlier: 3.741A pdb=" N MET O 646 " --> pdb=" O SER O 642 " (cutoff:3.500A) Processing helix chain 'O' and resid 648 through 654 Processing helix chain 'O' and resid 656 through 675 Processing helix chain 'O' and resid 676 through 678 No H-bonds generated for 'chain 'O' and resid 676 through 678' Processing helix chain 'O' and resid 679 through 705 removed outlier: 3.579A pdb=" N VAL O 704 " --> pdb=" O TYR O 700 " (cutoff:3.500A) Processing helix chain 'O' and resid 706 through 725 Processing helix chain 'O' and resid 726 through 742 Processing helix chain 'S' and resid 359 through 367 Processing helix chain 'S' and resid 437 through 447 removed outlier: 4.025A pdb=" N ARG S 446 " --> pdb=" O LYS S 442 " (cutoff:3.500A) removed outlier: 4.162A 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: 4.043A 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: 3.699A 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 128 through 143 Processing helix chain 'K' and resid 145 through 160 Processing helix chain 'K' and resid 163 through 171 Processing helix chain 'K' and resid 177 through 188 Processing helix chain 'K' and resid 189 through 193 removed outlier: 3.960A pdb=" N LYS K 192 " --> pdb=" O PRO K 189 " (cutoff:3.500A) Processing helix chain 'K' and resid 194 through 210 Processing helix chain 'K' and resid 214 through 218 removed outlier: 3.582A pdb=" N THR K 218 " --> pdb=" O PRO K 215 " (cutoff:3.500A) Processing helix chain 'K' and resid 226 through 229 removed outlier: 3.663A pdb=" N GLU K 229 " --> pdb=" O GLY K 226 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 226 through 229' Processing helix chain 'K' and resid 230 through 244 Processing helix chain 'K' and resid 246 through 261 Processing helix chain 'K' and resid 266 through 278 removed outlier: 4.704A pdb=" N VAL K 270 " --> pdb=" O SER K 266 " (cutoff:3.500A) Processing helix chain 'K' and resid 280 through 295 Processing helix chain 'K' and resid 298 through 313 removed outlier: 4.143A pdb=" N TRP K 302 " --> pdb=" O ASN K 298 " (cutoff:3.500A) Processing helix chain 'K' and resid 315 through 330 Processing helix chain 'K' and resid 333 through 347 removed outlier: 4.214A pdb=" N GLU K 347 " --> pdb=" O SER K 343 " (cutoff:3.500A) Processing helix chain 'K' and resid 349 through 364 Processing helix chain 'K' and resid 368 through 381 Processing helix chain 'K' and resid 383 through 398 removed outlier: 3.907A pdb=" N ARG K 389 " --> pdb=" O LYS K 385 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE K 390 " --> pdb=" O LEU K 386 " (cutoff:3.500A) Processing helix chain 'K' and resid 401 through 416 Processing helix chain 'K' and resid 417 through 435 Processing helix chain 'K' and resid 440 through 443 Processing helix chain 'K' and resid 444 through 458 removed outlier: 3.591A pdb=" N LEU K 448 " --> pdb=" O TRP K 444 " (cutoff:3.500A) Processing helix chain 'K' and resid 460 through 475 removed outlier: 3.507A pdb=" N VAL K 473 " --> pdb=" O ARG K 469 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU K 474 " --> pdb=" O GLN K 470 " (cutoff:3.500A) Processing helix chain 'K' and resid 478 through 492 Processing helix chain 'K' and resid 496 through 509 Processing helix chain 'K' and resid 512 through 528 Processing helix chain 'K' and resid 554 through 560 Processing helix chain 'G' and resid 12 through 14 No H-bonds generated for 'chain 'G' and resid 12 through 14' Processing helix chain 'G' and resid 15 through 26 removed outlier: 4.273A pdb=" N PHE G 19 " --> pdb=" O ASP G 15 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 14 No H-bonds generated for 'chain 'W' and resid 12 through 14' Processing helix chain 'W' and resid 15 through 26 removed outlier: 4.262A pdb=" N PHE W 19 " --> pdb=" O ASP W 15 " (cutoff:3.500A) Processing helix chain 'M' and resid 8 through 15 Processing helix chain 'M' and resid 16 through 21 Processing helix chain 'M' and resid 49 through 55 Processing helix chain 'M' and resid 61 through 65 removed outlier: 4.017A pdb=" N TYR M 64 " --> pdb=" O ALA M 61 " (cutoff:3.500A) Processing helix chain 'H' and resid 52 through 84 Processing helix chain 'H' and resid 86 through 92 removed outlier: 4.420A pdb=" N GLU H 90 " --> pdb=" O VAL H 86 " (cutoff:3.500A) Processing helix chain 'H' and resid 93 through 96 Processing helix chain 'H' and resid 98 through 103 Processing helix chain 'J' and resid 6 through 18 Processing helix chain 'J' and resid 20 through 36 Processing helix chain 'J' and resid 37 through 51 removed outlier: 3.546A pdb=" N LEU J 41 " --> pdb=" O SER J 37 " (cutoff:3.500A) Processing helix chain 'J' and resid 53 through 64 removed outlier: 3.554A pdb=" N ALA J 57 " --> pdb=" O LYS J 53 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N HIS J 64 " --> pdb=" O LEU J 60 " (cutoff:3.500A) Processing helix chain 'J' and resid 68 through 82 Processing helix chain 'J' and resid 84 through 94 Processing helix chain 'J' and resid 102 through 111 removed outlier: 3.595A pdb=" N VAL J 107 " --> pdb=" O HIS J 103 " (cutoff:3.500A) Processing helix chain 'J' and resid 113 through 128 Processing helix chain 'J' and resid 130 through 145 Processing helix chain 'J' and resid 149 through 158 Processing helix chain 'J' and resid 163 through 168 Processing helix chain 'J' and resid 452 through 478 removed outlier: 4.797A pdb=" N GLY J 461 " --> pdb=" O ALA J 457 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N LEU J 462 " --> pdb=" O ALA J 458 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU J 468 " --> pdb=" O SER J 464 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET J 469 " --> pdb=" O LEU J 465 " (cutoff:3.500A) Processing helix chain 'J' and resid 480 through 490 removed outlier: 3.564A pdb=" N HIS J 490 " --> pdb=" O ASN J 486 " (cutoff:3.500A) Processing helix chain 'J' and resid 492 through 497 Processing helix chain 'J' and resid 498 through 513 Processing helix chain 'J' and resid 514 through 529 Processing helix chain 'J' and resid 535 through 547 Processing helix chain 'J' and resid 548 through 563 Processing helix chain 'J' and resid 566 through 579 removed outlier: 3.650A pdb=" N TRP J 570 " --> pdb=" O SER J 566 " (cutoff:3.500A) Processing helix chain 'J' and resid 582 through 597 Processing helix chain 'J' and resid 600 through 614 removed outlier: 3.795A 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: 3.737A 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 Processing helix chain 'J' and resid 702 through 716 Processing helix chain 'J' and resid 718 through 733 removed outlier: 3.641A pdb=" N GLU J 728 " --> pdb=" O GLN J 724 " (cutoff:3.500A) Processing helix chain 'J' and resid 736 through 751 removed outlier: 3.747A pdb=" N TYR J 740 " --> pdb=" O GLU J 736 " (cutoff:3.500A) Processing helix chain 'J' and resid 752 through 767 removed outlier: 3.577A pdb=" N ASP J 767 " --> pdb=" O ALA J 763 " (cutoff:3.500A) Processing helix chain 'J' and resid 772 through 780 Processing helix chain 'P' and resid 6 through 18 Processing helix chain 'P' and resid 20 through 35 Processing helix chain 'P' and resid 37 through 51 Processing helix chain 'P' and resid 53 through 64 Processing helix chain 'P' and resid 68 through 82 Processing helix chain 'P' and resid 84 through 93 Processing helix chain 'P' and resid 102 through 111 Processing helix chain 'P' and resid 113 through 128 removed outlier: 3.510A 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 449 through 478 removed outlier: 3.666A pdb=" N LEU P 454 " --> pdb=" O GLN P 450 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N GLY P 461 " --> pdb=" O ALA P 457 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N LEU P 462 " --> pdb=" O ALA P 458 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU P 465 " --> pdb=" O GLY P 461 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG P 467 " --> pdb=" O MET P 463 " (cutoff:3.500A) Processing helix chain 'P' and resid 480 through 490 removed outlier: 3.746A pdb=" N HIS P 490 " --> pdb=" O ASN P 486 " (cutoff:3.500A) Processing helix chain 'P' and resid 492 through 497 Processing helix chain 'P' and resid 498 through 512 Processing helix chain 'P' and resid 514 through 529 Processing helix chain 'P' and resid 535 through 547 Processing helix chain 'P' and resid 548 through 561 Processing helix chain 'P' and resid 566 through 580 removed outlier: 3.768A pdb=" N TRP P 570 " --> pdb=" O SER P 566 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLN P 580 " --> pdb=" O CYS P 576 " (cutoff:3.500A) Processing helix chain 'P' and resid 582 through 597 Processing helix chain 'P' and resid 600 through 614 removed outlier: 3.691A 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: 3.682A 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: 4.157A pdb=" N LYS P 706 " --> pdb=" O ASN P 702 " (cutoff:3.500A) Processing helix chain 'P' and resid 718 through 733 Processing helix chain 'P' and resid 736 through 751 removed outlier: 3.867A pdb=" N TYR P 740 " --> pdb=" O GLU P 736 " (cutoff:3.500A) Processing helix chain 'P' and resid 752 through 767 Processing helix chain 'Q' and resid 2 through 16 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 64 through 68 Processing helix chain 'Q' and resid 69 through 83 Processing helix chain 'Q' and resid 85 through 94 Processing helix chain 'Q' and resid 125 through 143 Processing helix chain 'Q' and resid 145 through 160 removed outlier: 3.884A pdb=" N TYR Q 151 " --> pdb=" O THR Q 147 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 173 removed outlier: 3.675A pdb=" N PHE Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.722A 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 194 through 207 Processing helix chain 'Q' and resid 232 through 244 Processing helix chain 'Q' and resid 246 through 259 removed outlier: 3.858A pdb=" N VAL Q 256 " --> pdb=" O LYS Q 252 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N VAL Q 257 " --> pdb=" O LEU Q 253 " (cutoff:3.500A) Processing helix chain 'Q' and resid 266 through 279 removed outlier: 4.513A pdb=" N VAL Q 270 " --> pdb=" O SER Q 266 " (cutoff:3.500A) Processing helix chain 'Q' and resid 280 through 295 Processing helix chain 'Q' and resid 298 through 313 removed outlier: 3.812A pdb=" N TRP Q 302 " --> pdb=" O ASN Q 298 " (cutoff:3.500A) Processing helix chain 'Q' and resid 315 through 330 Processing helix chain 'Q' and resid 333 through 346 removed outlier: 4.005A pdb=" N TRP Q 337 " --> pdb=" O TYR Q 333 " (cutoff:3.500A) Processing helix chain 'Q' and resid 349 through 364 Processing helix chain 'Q' and resid 368 through 381 Processing helix chain 'Q' and resid 383 through 398 Processing helix chain 'Q' and resid 401 through 416 Processing helix chain 'Q' and resid 417 through 433 Processing helix chain 'Q' and resid 441 through 443 No H-bonds generated for 'chain 'Q' and resid 441 through 443' Processing helix chain 'Q' and resid 444 through 458 removed outlier: 3.716A pdb=" N LEU Q 448 " --> pdb=" O TRP Q 444 " (cutoff:3.500A) Processing helix chain 'Q' and resid 460 through 475 Processing helix chain 'Q' and resid 478 through 493 Processing helix chain 'Q' and resid 494 through 509 Processing helix chain 'Q' and resid 513 through 529 Processing helix chain 'Y' and resid 36 through 48 Processing helix chain 'Y' and resid 49 through 67 removed outlier: 3.523A 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: 3.521A pdb=" N ALA Y 96 " --> pdb=" O GLU Y 92 " (cutoff:3.500A) Processing helix chain 'Y' and resid 134 through 149 removed outlier: 3.931A pdb=" N VAL Y 138 " --> pdb=" O SER Y 134 " (cutoff:3.500A) Processing helix chain 'Y' and resid 152 through 162 removed outlier: 3.777A 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 185 through 199 Processing helix chain 'Y' and resid 202 through 212 Processing helix chain 'Y' and resid 215 through 223 removed outlier: 3.711A pdb=" N VAL Y 219 " --> pdb=" O LYS Y 215 " (cutoff:3.500A) Processing helix chain 'Y' and resid 223 through 230 removed outlier: 3.846A pdb=" N ILE Y 227 " --> pdb=" O THR Y 223 " (cutoff:3.500A) removed outlier: 3.759A 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 264 Processing helix chain 'Y' and resid 270 through 285 Processing helix chain 'Y' and resid 288 through 301 Processing helix chain 'Y' and resid 307 through 318 Processing helix chain 'Y' and resid 320 through 335 Processing helix chain 'Y' and resid 338 through 352 removed outlier: 4.563A pdb=" N TRP Y 342 " --> pdb=" O HIS Y 338 " (cutoff:3.500A) Processing helix chain 'Y' and resid 354 through 369 Processing helix chain 'Y' and resid 372 through 387 Processing helix chain 'Y' and resid 388 through 403 Processing helix chain 'Y' and resid 406 through 420 removed outlier: 3.831A pdb=" N TYR Y 410 " --> pdb=" O ARG Y 406 " (cutoff:3.500A) Processing helix chain 'Y' and resid 422 through 438 removed outlier: 3.540A pdb=" N ALA Y 426 " --> pdb=" O SER Y 422 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N MET Y 427 " --> pdb=" O ILE Y 423 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N VAL Y 428 " --> pdb=" O ARG Y 424 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N MET Y 429 " --> pdb=" O GLU Y 425 " (cutoff:3.500A) Processing helix chain 'Y' and resid 440 through 453 removed outlier: 4.036A pdb=" N GLU Y 453 " --> pdb=" O THR Y 449 " (cutoff:3.500A) Processing helix chain 'Y' and resid 457 through 472 removed outlier: 4.012A pdb=" N LYS Y 467 " --> pdb=" O THR Y 463 " (cutoff:3.500A) Processing helix chain 'Y' and resid 475 through 490 Processing helix chain 'Y' and resid 492 through 504 Processing helix chain 'Y' and resid 508 through 523 Processing helix chain 'Y' and resid 524 through 539 Processing helix chain 'Y' and resid 542 through 554 Processing helix chain 'U' and resid 28 through 47 Processing helix chain 'U' and resid 48 through 62 removed outlier: 3.529A pdb=" N SER U 61 " --> pdb=" O GLU U 57 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU U 62 " --> pdb=" O LEU U 58 " (cutoff:3.500A) Processing helix chain 'U' and resid 77 through 83 Processing helix chain 'U' and resid 83 through 96 Processing helix chain 'U' and resid 98 through 106 Processing helix chain 'U' and resid 111 through 133 Processing helix chain 'U' and resid 148 through 164 Processing helix chain 'U' and resid 168 through 182 Processing helix chain 'U' and resid 184 through 199 removed outlier: 3.685A pdb=" N ASP U 190 " --> pdb=" O LYS U 186 " (cutoff:3.500A) Processing helix chain 'U' and resid 202 through 213 removed outlier: 3.988A pdb=" N TRP U 206 " --> pdb=" O HIS U 202 " (cutoff:3.500A) Processing helix chain 'U' and resid 215 through 221 removed outlier: 3.921A pdb=" N LEU U 219 " --> pdb=" O ASP U 215 " (cutoff:3.500A) Processing helix chain 'U' and resid 228 through 241 removed outlier: 3.996A pdb=" N PHE U 232 " --> pdb=" O TRP U 228 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 258 Processing helix chain 'U' and resid 262 through 276 Processing helix chain 'U' and resid 278 through 293 Processing helix chain 'U' and resid 299 through 311 Processing helix chain 'U' and resid 312 through 327 Processing helix chain 'U' and resid 330 through 344 Processing helix chain 'U' and resid 346 through 361 Processing helix chain 'U' and resid 364 through 378 removed outlier: 4.509A pdb=" N TRP U 368 " --> pdb=" O TYR U 364 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N THR U 369 " --> pdb=" O LEU U 365 " (cutoff:3.500A) Processing helix chain 'U' and resid 380 through 395 Processing helix chain 'U' and resid 398 through 412 Processing helix chain 'U' and resid 416 through 429 Processing helix chain 'U' and resid 432 through 446 removed outlier: 3.663A pdb=" N LEU U 436 " --> pdb=" O ASP U 432 " (cutoff:3.500A) Processing helix chain 'U' and resid 448 through 462 removed outlier: 3.567A pdb=" N ALA U 452 " --> pdb=" O GLN U 448 " (cutoff:3.500A) Processing helix chain 'U' and resid 468 through 476 Processing helix chain 'U' and resid 483 through 500 Processing helix chain 'U' and resid 508 through 523 removed outlier: 4.004A pdb=" N LYS U 522 " --> pdb=" O GLN U 518 " (cutoff:3.500A) Processing helix chain 'V' and resid 28 through 47 Processing helix chain 'V' and resid 48 through 62 removed outlier: 3.685A pdb=" N SER V 61 " --> pdb=" O GLU V 57 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU V 62 " --> pdb=" O LEU V 58 " (cutoff:3.500A) Processing helix chain 'V' and resid 77 through 83 removed outlier: 3.728A pdb=" N ASP V 83 " --> pdb=" O GLU V 79 " (cutoff:3.500A) Processing helix chain 'V' and resid 83 through 96 removed outlier: 3.544A pdb=" N VAL V 96 " --> pdb=" O ALA V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 98 through 106 removed outlier: 3.609A pdb=" N PHE V 105 " --> pdb=" O ARG V 101 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU V 106 " --> pdb=" O ALA V 102 " (cutoff:3.500A) Processing helix chain 'V' and resid 111 through 136 Processing helix chain 'V' and resid 150 through 164 Processing helix chain 'V' and resid 168 through 182 Processing helix chain 'V' and resid 184 through 199 Processing helix chain 'V' and resid 202 through 213 removed outlier: 4.368A pdb=" N TRP V 206 " --> pdb=" O HIS V 202 " (cutoff:3.500A) Processing helix chain 'V' and resid 215 through 222 Processing helix chain 'V' and resid 229 through 241 Processing helix chain 'V' and resid 243 through 258 removed outlier: 3.537A pdb=" N GLY V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) Processing helix chain 'V' and resid 262 through 277 Processing helix chain 'V' and resid 278 through 293 Processing helix chain 'V' and resid 299 through 311 removed outlier: 3.631A 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: 4.409A pdb=" N THR V 369 " --> pdb=" O LEU V 365 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU V 370 " --> pdb=" O GLY V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 380 through 395 Processing helix chain 'V' and resid 398 through 412 Processing helix chain 'V' and resid 417 through 429 removed outlier: 4.566A pdb=" N TYR V 421 " --> pdb=" O TYR V 417 " (cutoff:3.500A) Processing helix chain 'V' and resid 432 through 446 removed outlier: 3.957A pdb=" N LEU V 436 " --> pdb=" O ASP V 432 " (cutoff:3.500A) Processing helix chain 'V' and resid 448 through 462 removed outlier: 3.515A 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 500 removed outlier: 3.991A pdb=" N CYS V 500 " --> pdb=" O ASP V 496 " (cutoff:3.500A) Processing helix chain 'V' and resid 510 through 523 removed outlier: 3.510A pdb=" N TYR V 515 " --> pdb=" O THR V 511 " (cutoff:3.500A) Processing helix chain 'R' and resid 2 through 13 Processing helix chain 'R' and resid 56 through 63 Processing helix chain 'R' and resid 89 through 100 Processing helix chain 'R' and resid 154 through 162 Processing helix chain 'R' and resid 224 through 229 removed outlier: 3.622A pdb=" N GLU R 228 " --> pdb=" O ASP R 224 " (cutoff:3.500A) Processing helix chain 'R' and resid 490 through 495 removed outlier: 3.730A pdb=" N ARG R 494 " --> pdb=" O LEU R 491 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE R 495 " --> pdb=" O PHE R 492 " (cutoff:3.500A) Processing helix chain 'C' and resid 57 through 68 Processing helix chain 'Z' and resid 36 through 48 Processing helix chain 'Z' and resid 50 through 67 removed outlier: 4.483A pdb=" N LEU Z 55 " --> pdb=" O SER Z 51 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N LEU Z 56 " --> pdb=" O ASN Z 52 " (cutoff:3.500A) Processing helix chain 'Z' and resid 72 through 90 Processing helix chain 'Z' and resid 93 through 111 Processing helix chain 'Z' and resid 134 through 149 Processing helix chain 'Z' and resid 155 through 160 Processing helix chain 'Z' and resid 163 through 167 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 223 removed outlier: 3.725A pdb=" N VAL Z 219 " --> pdb=" O LYS Z 215 " (cutoff:3.500A) Processing helix chain 'Z' and resid 223 through 230 removed outlier: 3.583A pdb=" N THR Z 229 " --> pdb=" O ASN Z 225 " (cutoff:3.500A) Processing helix chain 'Z' and resid 234 through 249 removed outlier: 4.271A pdb=" N VAL Z 238 " --> pdb=" O ASP Z 234 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N PHE Z 245 " --> pdb=" O LYS Z 241 " (cutoff:3.500A) Processing helix chain 'Z' and resid 250 through 264 Processing helix chain 'Z' and resid 270 through 285 Processing helix chain 'Z' and resid 286 through 301 removed outlier: 3.904A pdb=" N GLN Z 298 " --> pdb=" O PHE Z 294 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N MET Z 299 " --> pdb=" O GLU Z 295 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N LEU Z 300 " --> pdb=" O GLN Z 296 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP Z 301 " --> pdb=" O ALA Z 297 " (cutoff:3.500A) Processing helix chain 'Z' and resid 307 through 318 Processing helix chain 'Z' and resid 320 through 335 removed outlier: 3.919A pdb=" N VAL Z 324 " --> pdb=" O ARG Z 320 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLU Z 325 " --> pdb=" O LEU Z 321 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ASN Z 326 " --> pdb=" O GLU Z 322 " (cutoff:3.500A) Processing helix chain 'Z' and resid 338 through 351 removed outlier: 4.279A pdb=" N TRP Z 342 " --> pdb=" O HIS Z 338 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N SER Z 345 " --> pdb=" O PRO Z 341 " (cutoff:3.500A) Processing helix chain 'Z' and resid 355 through 369 Processing helix chain 'Z' and resid 372 through 387 removed outlier: 3.829A pdb=" N LEU Z 376 " --> pdb=" O SER Z 372 " (cutoff:3.500A) Processing helix chain 'Z' and resid 388 through 403 removed outlier: 4.137A pdb=" N ILE Z 394 " --> pdb=" O GLN Z 390 " (cutoff:3.500A) Processing helix chain 'Z' and resid 406 through 420 removed outlier: 3.777A pdb=" N TYR Z 410 " --> pdb=" O ARG Z 406 " (cutoff:3.500A) Processing helix chain 'Z' and resid 422 through 437 Processing helix chain 'Z' and resid 440 through 454 removed outlier: 4.014A pdb=" N GLU Z 453 " --> pdb=" O THR Z 449 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASP Z 454 " --> pdb=" O VAL Z 450 " (cutoff:3.500A) Processing helix chain 'Z' and resid 457 through 472 removed outlier: 3.967A pdb=" N LYS Z 462 " --> pdb=" O GLN Z 458 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N THR Z 463 " --> pdb=" O GLU Z 459 " (cutoff:3.500A) Processing helix chain 'Z' and resid 475 through 489 removed outlier: 3.626A pdb=" N GLU Z 489 " --> pdb=" O LEU Z 485 " (cutoff:3.500A) Processing helix chain 'Z' and resid 492 through 506 Processing sheet with id=AA1, first strand: chain 'L' and resid 22 through 24 removed outlier: 4.399A pdb=" N GLN L 155 " --> pdb=" O TYR L 80 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'L' and resid 106 through 112 removed outlier: 6.827A pdb=" N VAL L 96 " --> pdb=" O ILE L 108 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N GLN L 110 " --> pdb=" O ILE L 94 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N ILE L 94 " --> pdb=" O GLN L 110 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N GLU L 112 " --> pdb=" O SER L 92 " (cutoff:3.500A) removed outlier: 7.947A pdb=" N SER L 92 " --> pdb=" O GLU L 112 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ASN L 144 " --> pdb=" O PRO L 91 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N LYS L 93 " --> pdb=" O LEU L 142 " (cutoff:3.500A) removed outlier: 8.739A pdb=" N ARG L 133 " --> pdb=" O ARG L 70 " (cutoff:3.500A) removed outlier: 10.019A pdb=" N ARG L 70 " --> pdb=" O ARG L 133 " (cutoff:3.500A) removed outlier: 6.156A 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: 6.194A pdb=" N ILE A 12 " --> pdb=" O PHE A 510 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEU A 499 " --> pdb=" O VAL A 506 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N LYS A 508 " --> pdb=" O LEU A 497 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N LEU A 497 " --> pdb=" O LYS A 508 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 17 through 19 removed outlier: 4.017A pdb=" N THR A 596 " --> pdb=" O ASP A 589 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N ASP A 589 " --> pdb=" O THR A 596 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N GLU A 598 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N ILE A 587 " --> pdb=" O GLU A 598 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 72 through 78 removed outlier: 6.850A pdb=" N VAL A 100 " --> pdb=" O ALA A 116 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N ALA A 116 " --> pdb=" O VAL A 100 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N TRP A 102 " --> pdb=" O TYR A 114 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 123 through 132 removed outlier: 4.451A pdb=" N CYS A 158 " --> pdb=" O GLN A 155 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 177 through 182 removed outlier: 6.709A pdb=" N GLU A 190 " --> pdb=" O ALA A 178 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N VAL A 180 " --> pdb=" O LEU A 188 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N LEU A 188 " --> pdb=" O VAL A 180 " (cutoff:3.500A) removed outlier: 5.691A 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 182 removed outlier: 6.709A pdb=" N GLU A 190 " --> pdb=" O ALA A 178 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N VAL A 180 " --> pdb=" O LEU A 188 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N LEU A 188 " --> pdb=" O VAL A 180 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N MET A 210 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N LEU A 407 " --> pdb=" O PRO A 222 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N VAL A 268 " --> pdb=" O LEU A 412 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N THR A 414 " --> pdb=" O HIS A 266 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N HIS A 266 " --> pdb=" O THR A 414 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ILE A 255 " --> pdb=" O LEU A 249 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU A 249 " --> pdb=" O ILE A 255 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N MET A 257 " --> pdb=" O VAL A 247 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 430 through 434 removed outlier: 3.941A pdb=" N LYS A 440 " --> pdb=" O PHE A 457 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LYS A 456 " --> pdb=" O SER A 470 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N SER A 470 " --> pdb=" O LYS A 456 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N GLN A 458 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.409A 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: 6.314A 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 1628 through 1629 removed outlier: 3.662A pdb=" N THR A1628 " --> pdb=" O ASP A1623 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N THR A1655 " --> pdb=" O LEU A1619 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 1628 through 1629 removed outlier: 3.662A pdb=" N THR A1628 " --> pdb=" O ASP A1623 " (cutoff:3.500A) removed outlier: 7.293A pdb=" N LEU A1697 " --> pdb=" O LEU A1618 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N VAL A1620 " --> pdb=" O LEU A1697 " (cutoff:3.500A) removed outlier: 7.181A pdb=" N VAL A1699 " --> pdb=" O VAL A1620 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N VAL A1622 " --> pdb=" O VAL A1699 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 1647 through 1653 removed outlier: 3.540A pdb=" N THR A1647 " --> pdb=" O TYR A1638 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N GLU A1635 " --> pdb=" O ILE A1666 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ILE A1666 " --> pdb=" O GLU A1635 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N THR A1637 " --> pdb=" O LYS A1664 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'N' and resid 590 through 591 removed outlier: 6.824A pdb=" N GLY N 590 " --> pdb=" O TRP C 8 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N CYS C 7 " --> pdb=" O THR N 645 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'N' and resid 635 through 637 Processing sheet with id=AC1, first strand: chain 'N' and resid 705 through 706 Processing sheet with id=AC2, first strand: chain 'I' and resid 12 through 18 removed outlier: 5.902A pdb=" N VAL I 13 " --> pdb=" O GLU I 745 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N GLU I 745 " --> pdb=" O VAL I 13 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N GLY I 15 " --> pdb=" O VAL I 743 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N HIS I 740 " --> pdb=" O SER I 735 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N VAL I 730 " --> pdb=" O GLY I 724 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLY I 724 " --> pdb=" O VAL I 730 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N CYS I 732 " --> pdb=" O VAL I 722 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N VAL I 722 " --> pdb=" O CYS I 732 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N LEU I 734 " --> pdb=" O GLN I 720 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'I' and resid 23 through 28 removed outlier: 5.870A pdb=" N ARG I 48 " --> pdb=" O ARG I 54 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ARG I 54 " --> pdb=" O ARG I 48 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'I' and resid 71 through 73 removed outlier: 6.870A pdb=" N ASP I 94 " --> pdb=" O SER I 100 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N SER I 100 " --> pdb=" O ASP I 94 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 112 through 117 removed outlier: 5.911A pdb=" N ILE I 185 " --> pdb=" O ARG I 197 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ARG I 197 " --> pdb=" O ILE I 185 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N LEU I 187 " --> pdb=" O ILE I 195 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 204 through 210 removed outlier: 6.707A pdb=" N VAL I 220 " --> pdb=" O LEU I 206 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N LEU I 208 " --> pdb=" O SER I 218 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N SER I 218 " --> pdb=" O LEU I 208 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N LEU I 210 " --> pdb=" O SER I 216 " (cutoff:3.500A) removed outlier: 7.303A pdb=" N SER I 216 " --> pdb=" O LEU I 210 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N SER I 229 " --> pdb=" O ARG I 558 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N ARG I 558 " --> pdb=" O SER I 229 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N VAL I 231 " --> pdb=" O LEU I 556 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE I 552 " --> pdb=" O GLN I 235 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N GLU I 237 " --> pdb=" O GLN I 550 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN I 550 " --> pdb=" O GLU I 237 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 574 through 578 removed outlier: 3.512A pdb=" N ILE I 590 " --> pdb=" O LYS I 597 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N TYR I 596 " --> pdb=" O PHE I 620 " (cutoff:3.500A) removed outlier: 8.543A pdb=" N PHE I 620 " --> pdb=" O TYR I 596 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N MET I 598 " --> pdb=" O ILE I 618 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ILE I 616 " --> pdb=" O ILE I 600 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N PHE I 707 " --> pdb=" O GLY I 621 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N PHE I 623 " --> pdb=" O PHE I 707 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 636 through 645 removed outlier: 6.746A pdb=" N VAL I 652 " --> pdb=" O LEU I 639 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ALA I 641 " --> pdb=" O THR I 650 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N THR I 650 " --> pdb=" O ALA I 641 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N PHE I 643 " --> pdb=" O THR I 648 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N THR I 648 " --> pdb=" O PHE I 643 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 664 through 665 removed outlier: 4.332A pdb=" N ARG I 664 " --> pdb=" O LEU I 714 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'S' and resid 326 through 327 removed outlier: 3.794A pdb=" N ALA S 326 " --> pdb=" O ASP R 180 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'S' and resid 374 through 377 removed outlier: 3.779A pdb=" N SER S 374 " --> pdb=" O TYR S 387 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'R' and resid 193 through 195 Processing sheet with id=AD4, first strand: chain 'R' and resid 232 through 234 Processing sheet with id=AD5, first strand: chain 'R' and resid 274 through 280 removed outlier: 4.107A pdb=" N MET R 292 " --> pdb=" O SER R 288 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE R 293 " --> pdb=" O LEU R 309 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU R 309 " --> pdb=" O ILE R 293 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'R' and resid 320 through 321 removed outlier: 3.593A pdb=" N TYR R 351 " --> pdb=" O LEU R 337 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLN R 349 " --> pdb=" O VAL R 339 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'R' and resid 361 through 363 removed outlier: 3.599A pdb=" N ALA R 362 " --> pdb=" O ALA R 372 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N ILE R 382 " --> pdb=" O CYS R 395 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N CYS R 395 " --> pdb=" O ILE R 382 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N PHE R 384 " --> pdb=" O LEU R 393 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'R' and resid 402 through 406 removed outlier: 3.776A pdb=" N ASN R 404 " --> pdb=" O THR R 417 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N GLN R 424 " --> pdb=" O HIS R 418 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA R 437 " --> pdb=" O VAL R 427 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 46 through 48 4247 hydrogen bonds defined for protein. 12511 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: 26.61 Time building geometry restraints manager: 15.26 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: 21744 1.34 - 1.46: 15163 1.46 - 1.58: 30555 1.58 - 1.70: 0 1.70 - 1.82: 589 Bond restraints: 68051 Sorted by residual: bond pdb=" N PHE S 403 " pdb=" CA PHE S 403 " ideal model delta sigma weight residual 1.454 1.493 -0.039 1.21e-02 6.83e+03 1.03e+01 bond pdb=" N ILE R 458 " pdb=" CA ILE R 458 " ideal model delta sigma weight residual 1.458 1.494 -0.037 1.18e-02 7.18e+03 9.64e+00 bond pdb=" N VAL R 459 " pdb=" CA VAL R 459 " ideal model delta sigma weight residual 1.459 1.494 -0.036 1.19e-02 7.06e+03 9.05e+00 bond pdb=" N TYR R 420 " pdb=" CA TYR R 420 " ideal model delta sigma weight residual 1.457 1.496 -0.038 1.29e-02 6.01e+03 8.81e+00 bond pdb=" N ILE I 600 " pdb=" CA ILE I 600 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.70e+00 ... (remaining 68046 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.91: 91529 2.91 - 5.83: 750 5.83 - 8.74: 72 8.74 - 11.66: 22 11.66 - 14.57: 10 Bond angle restraints: 92383 Sorted by residual: angle pdb=" C MET A1652 " pdb=" N ALA A1653 " pdb=" CA ALA A1653 " ideal model delta sigma weight residual 120.68 129.02 -8.34 1.52e+00 4.33e-01 3.01e+01 angle pdb=" C GLU A1284 " pdb=" CA GLU A1284 " pdb=" CB GLU A1284 " ideal model delta sigma weight residual 116.54 110.57 5.97 1.15e+00 7.56e-01 2.69e+01 angle pdb=" CB MET V 229 " pdb=" CG MET V 229 " pdb=" SD MET V 229 " ideal model delta sigma weight residual 112.70 98.13 14.57 3.00e+00 1.11e-01 2.36e+01 angle pdb=" CB MET Y 224 " pdb=" CG MET Y 224 " pdb=" SD MET Y 224 " ideal model delta sigma weight residual 112.70 127.26 -14.56 3.00e+00 1.11e-01 2.35e+01 angle pdb=" CA PRO R 182 " pdb=" C PRO R 182 " pdb=" O PRO R 182 " ideal model delta sigma weight residual 121.31 117.76 3.55 7.40e-01 1.83e+00 2.30e+01 ... (remaining 92378 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.05: 36420 18.05 - 36.09: 3493 36.09 - 54.14: 682 54.14 - 72.18: 169 72.18 - 90.23: 53 Dihedral angle restraints: 40817 sinusoidal: 15468 harmonic: 25349 Sorted by residual: dihedral pdb=" CA PHE N 162 " pdb=" C PHE N 162 " pdb=" N PHE N 163 " pdb=" CA PHE N 163 " ideal model delta harmonic sigma weight residual 180.00 156.40 23.60 0 5.00e+00 4.00e-02 2.23e+01 dihedral pdb=" CA GLY N 510 " pdb=" C GLY N 510 " pdb=" N SER N 511 " pdb=" CA SER N 511 " ideal model delta harmonic sigma weight residual -180.00 -156.66 -23.34 0 5.00e+00 4.00e-02 2.18e+01 dihedral pdb=" CA VAL O 369 " pdb=" C VAL O 369 " pdb=" N HIS O 370 " pdb=" CA HIS O 370 " ideal model delta harmonic sigma weight residual 180.00 159.79 20.21 0 5.00e+00 4.00e-02 1.63e+01 ... (remaining 40814 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 8582 0.053 - 0.106: 1663 0.106 - 0.159: 226 0.159 - 0.212: 34 0.212 - 0.265: 3 Chirality restraints: 10508 Sorted by residual: chirality pdb=" CG LEU D 41 " pdb=" CB LEU D 41 " pdb=" CD1 LEU D 41 " pdb=" CD2 LEU D 41 " both_signs ideal model delta sigma weight residual False -2.59 -2.32 -0.26 2.00e-01 2.50e+01 1.75e+00 chirality pdb=" CA ILE D 44 " pdb=" N ILE D 44 " pdb=" C ILE D 44 " pdb=" CB ILE D 44 " both_signs ideal model delta sigma weight residual False 2.43 2.66 -0.23 2.00e-01 2.50e+01 1.29e+00 chirality pdb=" CA VAL Z 310 " pdb=" N VAL Z 310 " pdb=" C VAL Z 310 " pdb=" CB VAL Z 310 " both_signs ideal model delta sigma weight residual False 2.44 2.66 -0.22 2.00e-01 2.50e+01 1.23e+00 ... (remaining 10505 not shown) Planarity restraints: 11784 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A1803 " 0.270 9.50e-02 1.11e+02 1.21e-01 8.98e+00 pdb=" NE ARG A1803 " -0.016 2.00e-02 2.50e+03 pdb=" CZ ARG A1803 " -0.002 2.00e-02 2.50e+03 pdb=" NH1 ARG A1803 " -0.003 2.00e-02 2.50e+03 pdb=" NH2 ARG A1803 " 0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG U 310 " 0.014 2.00e-02 2.50e+03 2.84e-02 8.06e+00 pdb=" C ARG U 310 " -0.049 2.00e-02 2.50e+03 pdb=" O ARG U 310 " 0.018 2.00e-02 2.50e+03 pdb=" N SER U 311 " 0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A1802 " 0.244 9.50e-02 1.11e+02 1.10e-01 7.36e+00 pdb=" NE ARG A1802 " -0.015 2.00e-02 2.50e+03 pdb=" CZ ARG A1802 " -0.002 2.00e-02 2.50e+03 pdb=" NH1 ARG A1802 " -0.003 2.00e-02 2.50e+03 pdb=" NH2 ARG A1802 " 0.008 2.00e-02 2.50e+03 ... (remaining 11781 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 5883 2.74 - 3.28: 70517 3.28 - 3.82: 118348 3.82 - 4.36: 135539 4.36 - 4.90: 231343 Nonbonded interactions: 561630 Sorted by model distance: nonbonded pdb=" O PRO A1096 " pdb=" NE2 GLN O 332 " model vdw 2.198 3.120 nonbonded pdb=" OH TYR J 73 " pdb=" O HIS P 18 " model vdw 2.205 3.040 nonbonded pdb=" N GLU H 90 " pdb=" OE1 GLU H 90 " model vdw 2.208 3.120 nonbonded pdb=" OD1 ASP I 645 " pdb=" OG1 THR I 648 " model vdw 2.209 3.040 nonbonded pdb=" N GLU G 17 " pdb=" OE1 GLU G 17 " model vdw 2.209 3.120 ... (remaining 561625 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'G' and (resid 1 through 24 or (resid 25 through 26 and (name N or name C \ A or name C or name O or name CB )))) selection = (chain 'W' and (resid 1 through 23 or (resid 24 through 26 and (name N or name C \ A or name C or name O or name CB )))) } ncs_group { reference = (chain 'J' and (resid 5 through 168 or (resid 169 and (name N or name CA or name \ C or name O or name CB )) or resid 170 through 615 or (resid 616 and (name N or \ name CA or name C or name O or name CB )) or resid 617 through 744 or (resid 74 \ 5 and (name N or name CA or name C or name O or name CB )) or resid 746 through \ 769)) selection = (chain 'P' and (resid 5 through 97 or (resid 98 through 99 and (name N or name C \ A or name C or name O or name CB )) or resid 100 or (resid 101 and (name N or na \ me CA or name C or name O or name CB )) or resid 102 through 170 or (resid 171 a \ nd (name N or name CA or name C or name O or name CB )) or resid 451 through 454 \ or (resid 455 and (name N or name CA or name C or name O or name CB )) or resid \ 456 through 459 or (resid 460 and (name N or name CA or name C or name O or nam \ e CB )) or resid 461 through 654 or (resid 655 and (name N or name CA or name C \ or name O or name CB )) or resid 656 through 685 or (resid 686 through 688 and ( \ name N or name CA or name C or name O or name CB )) or resid 689 through 726 or \ (resid 727 and (name N or name CA or name C or name O or name CB )) or resid 728 \ through 748 or (resid 749 and (name N or name CA or name C or name O or name CB \ )) or resid 750 through 769)) } ncs_group { reference = (chain 'K' and ((resid 1 and (name N or name CA or name C or name O or name CB ) \ ) or resid 2 through 216 or (resid 217 and (name N or name CA or name C or name \ O or name CB )) or resid 218 or (resid 219 through 223 and (name N or name CA or \ name C or name O or name CB )) or resid 224 or (resid 225 and (name N or name C \ A or name C or name O or name CB )) or resid 226 through 316 or (resid 317 and ( \ name N or name CA or name C or name O or name CB )) or resid 318 through 495 or \ (resid 496 and (name N or name CA or name C or name O or name CB )) or resid 497 \ through 509 or resid 511 through 528 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 124 or resid 128 through 388 or (resid \ 389 and (name N or name CA or name C or name O or name CB )) or resid 390 throu \ gh 436 or (resid 437 through 438 and (name N or name CA or name C or name O or n \ ame CB )) or resid 439 through 509 or resid 511 through 530)) } ncs_group { reference = (chain 'U' and ((resid 25 and (name N or name CA or name C or name O or name CB \ )) or resid 26 through 43 or resid 45 through 164 or (resid 165 and (name N or n \ ame CA or name C or name O or name CB )) or resid 166 through 244 or (resid 245 \ and (name N or name CA or name C or name O or name CB )) or resid 246 through 25 \ 5 or (resid 256 and (name N or name CA or name C or name O or name CB )) or resi \ d 257 through 280 or (resid 281 through 282 and (name N or name CA or name C or \ name O or name CB )) or resid 283 through 477 or (resid 478 through 479 and (nam \ e N or name CA or name C or name O or name CB )) or resid 480 through 496 or (re \ sid 497 through 498 and (name N or name CA or name C or name O or name CB )) or \ resid 499 through 502 or resid 510 through 520 or (resid 521 through 523 and (na \ me N or name CA or name C or name O or name CB )))) selection = (chain 'V' and (resid 25 through 43 or resid 45 through 133 or (resid 134 and (n \ ame N or name CA or name C or name O or name CB )) or resid 135 or resid 147 thr \ ough 185 or (resid 186 and (name N or name CA or name C or name O or name CB )) \ or resid 187 through 193 or (resid 194 through 195 and (name N or name CA or nam \ e C or name O or name CB )) or resid 196 through 412 or (resid 413 and (name N o \ r name CA or name C or name O or name CB )) or resid 414 through 432 or (resid 4 \ 33 and (name N or name CA or name C or name O or name CB )) or resid 434 through \ 452 or (resid 453 and (name N or name CA or name C or name O or name CB )) or r \ esid 454 through 456 or (resid 457 and (name N or name CA or name C or name O or \ name CB )) or resid 458 through 466 or (resid 467 through 469 and (name N or na \ me CA or name C or name O or name CB )) or resid 470 through 471 or (resid 472 a \ nd (name N or name CA or name C or name O or name CB )) or resid 473 through 475 \ or (resid 476 and (name N or name CA or name C or name O or name CB )) or resid \ 477 through 478 or (resid 479 and (name N or name CA or name C or name O or nam \ e CB )) or resid 480 through 483 or (resid 484 through 489 and (name N or name C \ A or name C or name O or name CB )) or resid 490 or (resid 491 and (name N or na \ me CA or name C or name O or name CB )) or resid 492 through 497 or (resid 498 a \ nd (name N or name CA or name C or name O or name CB )) or resid 499 through 510 \ or (resid 511 through 514 and (name N or name CA or name C or name O or name CB \ )) or resid 515 or (resid 516 through 523 and (name N or name CA or name C or n \ ame O or name CB )))) } ncs_group { reference = (chain 'Y' and (resid 35 through 88 or (resid 89 and (name N or name CA or name \ C or name O or name CB )) or resid 90 through 149 or (resid 150 and (name N or n \ ame CA or name C or name O or name CB )) or resid 151 through 214 or (resid 215 \ and (name N or name CA or name C or name O or name CB )) or resid 216 through 22 \ 1 or (resid 222 and (name N or name CA or name C or name O or name CB )) or resi \ d 223 or (resid 224 through 225 and (name N or name CA or name C or name O or na \ me CB )) or resid 226 through 227 or (resid 228 and (name N or name CA or name C \ or name O or name CB )) or resid 229 through 235 or (resid 236 and (name N or n \ ame CA or name C or name O or name CB )) or resid 237 through 240 or (resid 241 \ through 242 and (name N or name CA or name C or name O or name CB )) or resid 24 \ 3 through 260 or (resid 261 through 265 and (name N or name CA or name C or name \ O or name CB )) or resid 266 through 267 or (resid 268 and (name N or name CA o \ r name C or name O or name CB )) or resid 269 through 276 or (resid 277 through \ 278 and (name N or name CA or name C or name O or name CB )) or resid 279 throug \ h 280 or (resid 281 and (name N or name CA or name C or name O or name CB )) or \ resid 282 through 294 or (resid 295 and (name N or name CA or name C or name O o \ r name CB )) or resid 296 through 326 or (resid 327 and (name N or name CA or na \ me C or name O or name CB )) or resid 328 through 333 or (resid 334 and (name N \ or name CA or name C or name O or name CB )) or resid 335 through 336 or (resid \ 337 and (name N or name CA or name C or name O or name CB )) or resid 338 throug \ h 376 or (resid 377 and (name N or name CA or name C or name O or name CB )) or \ resid 378 or (resid 379 and (name N or name CA or name C or name O or name CB )) \ or resid 380 through 389 or (resid 390 through 392 and (name N or name CA or na \ me C or name O or name CB )) or resid 393 through 420 or (resid 421 and (name N \ or name CA or name C or name O or name CB )) or resid 422 or (resid 423 through \ 427 and (name N or name CA or name C or name O or name CB )) or resid 428 throug \ h 431 or (resid 432 and (name N or name CA or name C or name O or name CB )) or \ resid 433 through 445 or (resid 446 and (name N or name CA or name C or name O o \ r name CB )) or resid 447 through 449 or (resid 450 and (name N or name CA or na \ me C or name O or name CB )) or resid 451 through 454 or (resid 455 through 462 \ and (name N or name CA or name C or name O or name CB )) or resid 463 or (resid \ 464 and (name N or name CA or name C or name O or name CB )) or resid 465 or (re \ sid 466 through 468 and (name N or name CA or name C or name O or name CB )) or \ resid 469 through 470 or (resid 471 through 478 and (name N or name CA or name C \ or name O or name CB )) or resid 479 through 481 or (resid 482 through 486 and \ (name N or name CA or name C or name O or name CB )) or resid 487 or (resid 488 \ through 494 and (name N or name CA or name C or name O or name CB )) or resid 49 \ 5 or (resid 496 through 499 and (name N or name CA or name C or name O or name C \ B )) or (resid 501 through 507 and (name N or name CA or name C or name O or nam \ e CB )))) selection = (chain 'Z' and ((resid 35 and (name N or name CA or name C or name O or name CB \ )) or resid 36 through 62 or (resid 63 and (name N or name CA or name C or name \ O or name CB )) or resid 64 through 106 or (resid 107 through 110 and (name N or \ name CA or name C or name O or name CB )) or resid 132 through 136 or (resid 13 \ 7 and (name N or name CA or name C or name O or name CB )) or resid 138 or (resi \ d 139 and (name N or name CA or name C or name O or name CB )) or resid 140 or ( \ resid 141 and (name N or name CA or name C or name O or name CB )) or resid 142 \ through 145 or (resid 146 and (name N or name CA or name C or name O or name CB \ )) or resid 147 through 152 or (resid 153 and (name N or name CA or name C or na \ me O or name CB )) or resid 154 through 166 or (resid 167 and (name N or name CA \ or name C or name O or name CB )) or resid 168 through 172 or (resid 173 and (n \ ame N or name CA or name C or name O or name CB )) or resid 174 or (resid 175 th \ rough 176 and (name N or name CA or name C or name O or name CB )) or resid 177 \ through 249 or (resid 250 and (name N or name CA or name C or name O or name CB \ )) or resid 251 through 282 or (resid 283 through 284 and (name N or name CA or \ name C or name O or name CB )) or resid 285 through 287 or (resid 288 and (name \ N or name CA or name C or name O or name CB )) or resid 289 through 305 or (resi \ d 306 and (name N or name CA or name C or name O or name CB )) or resid 307 thro \ ugh 317 or (resid 318 and (name N or name CA or name C or name O or name CB )) o \ r resid 319 through 396 or (resid 397 through 399 and (name N or name CA or name \ C or name O or name CB )) or resid 400 through 407 or (resid 408 and (name N or \ name CA or name C or name O or name CB )) or resid 409 through 414 or (resid 41 \ 5 and (name N or name CA or name C or name O or name CB )) or resid 416 or (resi \ d 417 and (name N or name CA or name C or name O or name CB )) or resid 418 thro \ ugh 428 or (resid 429 through 430 and (name N or name CA or name C or name O or \ name CB )) or resid 431 through 499 or resid 501 through 507)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.14 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.240 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: 0.110 Extract box with map and model: 2.030 Check model and map are aligned: 0.390 Set scattering table: 0.470 Process input model: 131.520 Find NCS groups from input model: 2.030 Set up NCS constraints: 0.270 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:9.680 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 148.760 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7590 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 : 0.004 0.089 68051 Z= 0.258 Angle : 0.699 14.572 92383 Z= 0.407 Chirality : 0.042 0.265 10508 Planarity : 0.004 0.121 11784 Dihedral : 15.057 90.228 24379 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 11.60 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.14 % Favored : 96.82 % Rotamer: Outliers : 0.78 % Allowed : 16.56 % Favored : 82.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: 1.23 (0.09), residues: 8472 helix: 1.77 (0.07), residues: 5524 sheet: -0.37 (0.22), residues: 549 loop : -1.14 (0.12), residues: 2399 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP Y 239 HIS 0.007 0.001 HIS U 321 PHE 0.021 0.001 PHE Z 332 TYR 0.028 0.001 TYR S 387 ARG 0.016 0.001 ARG Y 186 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2304 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 2250 time to evaluate : 5.673 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: A 82 GLU cc_start: 0.6994 (mm-30) cc_final: 0.6767 (mm-30) REVERT: A 107 LYS cc_start: 0.8494 (tttt) cc_final: 0.8253 (ttpp) REVERT: A 210 MET cc_start: 0.8243 (mtp) cc_final: 0.8013 (mtt) REVERT: A 264 ASN cc_start: 0.8035 (m-40) cc_final: 0.7706 (m-40) REVERT: A 459 GLU cc_start: 0.7582 (pp20) cc_final: 0.7134 (pp20) REVERT: A 712 ASN cc_start: 0.8144 (m110) cc_final: 0.7858 (m110) REVERT: A 784 CYS cc_start: 0.7715 (t) cc_final: 0.6921 (m) REVERT: A 937 VAL cc_start: 0.8456 (t) cc_final: 0.8207 (t) REVERT: A 939 PHE cc_start: 0.8271 (t80) cc_final: 0.7921 (t80) REVERT: A 1030 GLU cc_start: 0.7762 (mt-10) cc_final: 0.7473 (mt-10) REVERT: A 1110 ARG cc_start: 0.8144 (mmt-90) cc_final: 0.7916 (mmp80) REVERT: A 1221 ASP cc_start: 0.7562 (t70) cc_final: 0.7296 (t70) REVERT: A 1223 SER cc_start: 0.8088 (t) cc_final: 0.7724 (m) REVERT: A 1286 GLU cc_start: 0.6936 (mm-30) cc_final: 0.6687 (mm-30) REVERT: A 1312 ASN cc_start: 0.7501 (OUTLIER) cc_final: 0.7249 (m110) REVERT: A 1314 ILE cc_start: 0.8808 (mm) cc_final: 0.8470 (mt) REVERT: A 1427 ASP cc_start: 0.7846 (m-30) cc_final: 0.7527 (m-30) REVERT: A 1436 GLU cc_start: 0.7217 (pt0) cc_final: 0.6917 (pt0) REVERT: A 1549 GLU cc_start: 0.6948 (mm-30) cc_final: 0.6670 (mm-30) REVERT: A 1668 VAL cc_start: 0.8857 (OUTLIER) cc_final: 0.8556 (m) REVERT: A 1693 LYS cc_start: 0.7640 (mtmm) cc_final: 0.7348 (mtmm) REVERT: A 1711 ASP cc_start: 0.7493 (p0) cc_final: 0.7189 (p0) REVERT: A 1713 MET cc_start: 0.7490 (mtt) cc_final: 0.7287 (mtt) REVERT: A 1743 SER cc_start: 0.8089 (p) cc_final: 0.7799 (t) REVERT: A 1777 GLU cc_start: 0.7944 (tp30) cc_final: 0.7582 (tm-30) REVERT: A 1822 SER cc_start: 0.7829 (m) cc_final: 0.7609 (t) REVERT: A 1853 ASP cc_start: 0.7354 (m-30) cc_final: 0.6744 (m-30) REVERT: A 1857 ASP cc_start: 0.7289 (m-30) cc_final: 0.7079 (m-30) REVERT: A 1868 VAL cc_start: 0.8641 (p) cc_final: 0.8438 (t) REVERT: N 77 GLU cc_start: 0.7074 (tp30) cc_final: 0.6829 (tm-30) REVERT: N 282 GLU cc_start: 0.7610 (mp0) cc_final: 0.7393 (mp0) REVERT: N 342 GLU cc_start: 0.7889 (tm-30) cc_final: 0.7621 (tm-30) REVERT: N 411 ASP cc_start: 0.7675 (p0) cc_final: 0.7323 (p0) REVERT: N 413 SER cc_start: 0.7705 (t) cc_final: 0.7424 (p) REVERT: N 415 VAL cc_start: 0.7894 (m) cc_final: 0.7614 (m) REVERT: N 417 LEU cc_start: 0.8021 (tm) cc_final: 0.7814 (tp) REVERT: N 432 GLU cc_start: 0.6881 (pp20) cc_final: 0.6593 (pp20) REVERT: N 500 ASP cc_start: 0.6185 (t0) cc_final: 0.5703 (t0) REVERT: N 501 ILE cc_start: 0.8019 (mt) cc_final: 0.7746 (mm) REVERT: N 512 LYS cc_start: 0.7478 (mmtm) cc_final: 0.7232 (mmtm) REVERT: N 525 ASP cc_start: 0.7176 (t70) cc_final: 0.6878 (t0) REVERT: N 559 VAL cc_start: 0.8290 (p) cc_final: 0.8010 (m) REVERT: N 620 GLU cc_start: 0.7008 (mt-10) cc_final: 0.6779 (mt-10) REVERT: I 18 GLN cc_start: 0.6978 (tm-30) cc_final: 0.6409 (tm-30) REVERT: I 27 VAL cc_start: 0.8877 (p) cc_final: 0.8575 (t) REVERT: I 33 ASP cc_start: 0.7130 (m-30) cc_final: 0.6823 (m-30) REVERT: I 61 ASN cc_start: 0.8049 (p0) cc_final: 0.7806 (p0) REVERT: I 68 VAL cc_start: 0.7906 (OUTLIER) cc_final: 0.7701 (p) REVERT: I 103 SER cc_start: 0.8075 (t) cc_final: 0.7818 (p) REVERT: I 172 ARG cc_start: 0.8118 (mtm-85) cc_final: 0.7757 (ptt90) REVERT: I 174 ASN cc_start: 0.8376 (p0) cc_final: 0.8041 (p0) REVERT: I 210 LEU cc_start: 0.8782 (tp) cc_final: 0.8550 (tp) REVERT: I 213 ASP cc_start: 0.7029 (t70) cc_final: 0.6697 (t70) REVERT: I 237 GLU cc_start: 0.7867 (pt0) cc_final: 0.7153 (pm20) REVERT: I 286 ARG cc_start: 0.7394 (mtt90) cc_final: 0.7175 (mtt90) REVERT: I 415 LYS cc_start: 0.8521 (ttmm) cc_final: 0.8320 (ttpp) REVERT: I 422 TYR cc_start: 0.8054 (t80) cc_final: 0.7814 (t80) REVERT: I 428 MET cc_start: 0.6493 (ttm) cc_final: 0.5969 (ttm) REVERT: I 450 GLU cc_start: 0.7103 (tp30) cc_final: 0.6477 (tp30) REVERT: I 498 TYR cc_start: 0.8250 (m-80) cc_final: 0.7847 (m-80) REVERT: I 530 GLU cc_start: 0.7216 (mt-10) cc_final: 0.7004 (mt-10) REVERT: I 534 ASP cc_start: 0.7720 (m-30) cc_final: 0.7258 (m-30) REVERT: I 556 LEU cc_start: 0.8654 (mt) cc_final: 0.8427 (mt) REVERT: I 560 THR cc_start: 0.8318 (p) cc_final: 0.7957 (t) REVERT: I 574 PHE cc_start: 0.8109 (t80) cc_final: 0.7876 (t80) REVERT: I 647 GLU cc_start: 0.7461 (tp30) cc_final: 0.6540 (tp30) REVERT: I 666 LEU cc_start: 0.8372 (tp) cc_final: 0.8134 (tt) REVERT: I 685 PHE cc_start: 0.7349 (t80) cc_final: 0.7043 (t80) REVERT: I 690 SER cc_start: 0.8201 (m) cc_final: 0.7804 (p) REVERT: I 743 VAL cc_start: 0.8825 (m) cc_final: 0.8568 (p) REVERT: I 745 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7405 (mt-10) REVERT: I 752 TRP cc_start: 0.7558 (m100) cc_final: 0.6793 (m100) REVERT: O 43 GLU cc_start: 0.7424 (mm-30) cc_final: 0.7206 (mm-30) REVERT: O 163 GLN cc_start: 0.7831 (mm-40) cc_final: 0.7626 (mm-40) REVERT: O 239 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7262 (mm-30) REVERT: O 252 GLU cc_start: 0.7929 (mp0) cc_final: 0.7523 (mp0) REVERT: O 326 GLU cc_start: 0.7531 (pt0) cc_final: 0.7272 (pt0) REVERT: O 334 SER cc_start: 0.7827 (m) cc_final: 0.7428 (t) REVERT: O 363 HIS cc_start: 0.8290 (OUTLIER) cc_final: 0.7898 (m170) REVERT: O 387 GLN cc_start: 0.8583 (tt0) cc_final: 0.8310 (tt0) REVERT: O 388 ARG cc_start: 0.8665 (mtt180) cc_final: 0.8433 (mtt180) REVERT: O 400 ASP cc_start: 0.6819 (m-30) cc_final: 0.6573 (m-30) REVERT: O 416 GLU cc_start: 0.7203 (pm20) cc_final: 0.6958 (pm20) REVERT: O 511 ASP cc_start: 0.7983 (t70) cc_final: 0.7696 (t0) REVERT: O 517 ASP cc_start: 0.7389 (p0) cc_final: 0.7122 (p0) REVERT: O 593 ARG cc_start: 0.8077 (mtp180) cc_final: 0.7875 (mtm180) REVERT: O 632 LEU cc_start: 0.8270 (tt) cc_final: 0.7935 (tp) REVERT: O 678 TYR cc_start: 0.8389 (m-10) cc_final: 0.8120 (m-10) REVERT: O 714 VAL cc_start: 0.8209 (m) cc_final: 0.8003 (p) REVERT: O 726 LYS cc_start: 0.8108 (mtmt) cc_final: 0.7885 (mmmm) REVERT: O 729 GLU cc_start: 0.7671 (mm-30) cc_final: 0.7357 (mm-30) REVERT: O 733 CYS cc_start: 0.8116 (m) cc_final: 0.7861 (m) REVERT: K 27 ASP cc_start: 0.7895 (t0) cc_final: 0.7694 (t0) REVERT: K 64 LYS cc_start: 0.8537 (mtpt) cc_final: 0.8193 (mtpp) REVERT: K 87 GLN cc_start: 0.8154 (tp-100) cc_final: 0.7887 (tp-100) REVERT: K 88 GLN cc_start: 0.7058 (tm-30) cc_final: 0.6485 (tm-30) REVERT: K 91 ASP cc_start: 0.7297 (m-30) cc_final: 0.7021 (m-30) REVERT: K 208 LYS cc_start: 0.8470 (tttm) cc_final: 0.8182 (tmtp) REVERT: K 210 LYS cc_start: 0.8494 (mtmt) cc_final: 0.8000 (mtmm) REVERT: K 311 MET cc_start: 0.8213 (ptm) cc_final: 0.7964 (ttp) REVERT: K 312 VAL cc_start: 0.8369 (OUTLIER) cc_final: 0.8168 (p) REVERT: K 331 LYS cc_start: 0.8125 (pttt) cc_final: 0.7855 (ptmm) REVERT: K 362 GLN cc_start: 0.8325 (tp40) cc_final: 0.8122 (tp40) REVERT: K 388 GLU cc_start: 0.7352 (pp20) cc_final: 0.7035 (pp20) REVERT: K 423 LYS cc_start: 0.8219 (tptp) cc_final: 0.7846 (tptp) REVERT: K 427 ASP cc_start: 0.7526 (m-30) cc_final: 0.7196 (m-30) REVERT: K 430 GLU cc_start: 0.8083 (tm-30) cc_final: 0.7874 (tm-30) REVERT: K 431 LYS cc_start: 0.8436 (tppt) cc_final: 0.8202 (tptp) REVERT: K 466 ASP cc_start: 0.7713 (t70) cc_final: 0.7469 (t0) REVERT: K 556 LYS cc_start: 0.7682 (ttpp) cc_final: 0.7463 (ttpp) REVERT: K 558 ILE cc_start: 0.8416 (mm) cc_final: 0.7990 (mm) REVERT: H 81 LYS cc_start: 0.8368 (ttmm) cc_final: 0.8085 (mtpm) REVERT: H 86 VAL cc_start: 0.8685 (p) cc_final: 0.8465 (t) REVERT: H 92 ASP cc_start: 0.7542 (t0) cc_final: 0.7220 (t0) REVERT: J 6 GLU cc_start: 0.7642 (pm20) cc_final: 0.7304 (pm20) REVERT: J 14 GLN cc_start: 0.8420 (tt0) cc_final: 0.8206 (tt0) REVERT: J 67 THR cc_start: 0.8418 (p) cc_final: 0.8086 (t) REVERT: J 136 GLU cc_start: 0.6915 (mm-30) cc_final: 0.6508 (mm-30) REVERT: J 474 LEU cc_start: 0.8606 (tp) cc_final: 0.8378 (tt) REVERT: J 610 GLU cc_start: 0.7375 (tp30) cc_final: 0.7068 (tp30) REVERT: J 659 GLN cc_start: 0.7358 (tp40) cc_final: 0.7099 (mm-40) REVERT: J 702 ASN cc_start: 0.7744 (t0) cc_final: 0.7494 (t0) REVERT: P 39 GLU cc_start: 0.7416 (mp0) cc_final: 0.7133 (mp0) REVERT: P 89 GLU cc_start: 0.7505 (tm-30) cc_final: 0.7105 (tm-30) REVERT: P 127 LYS cc_start: 0.8384 (mtpp) cc_final: 0.8181 (mtpp) REVERT: P 166 GLN cc_start: 0.8006 (mm-40) cc_final: 0.7781 (mm-40) REVERT: P 452 PHE cc_start: 0.7832 (t80) cc_final: 0.7404 (t80) REVERT: P 456 LYS cc_start: 0.7867 (ttmm) cc_final: 0.7661 (ttmm) REVERT: P 468 GLU cc_start: 0.7731 (mp0) cc_final: 0.7499 (mp0) REVERT: P 507 ARG cc_start: 0.8150 (ttt-90) cc_final: 0.7945 (ttt-90) REVERT: P 568 GLU cc_start: 0.8361 (mp0) cc_final: 0.7317 (mp0) REVERT: P 581 ARG cc_start: 0.8133 (mpp80) cc_final: 0.7811 (mpp80) REVERT: P 610 GLU cc_start: 0.8024 (mm-30) cc_final: 0.7789 (tp30) REVERT: P 615 GLU cc_start: 0.7376 (pt0) cc_final: 0.7140 (pt0) REVERT: P 655 GLU cc_start: 0.8060 (tt0) cc_final: 0.7836 (tt0) REVERT: P 663 ASP cc_start: 0.7681 (m-30) cc_final: 0.7254 (m-30) REVERT: P 730 LYS cc_start: 0.8294 (tttt) cc_final: 0.8092 (tttp) REVERT: P 748 LYS cc_start: 0.8233 (tmtt) cc_final: 0.7874 (ttpp) REVERT: Q 128 ILE cc_start: 0.8092 (tp) cc_final: 0.7662 (tp) REVERT: Q 175 MET cc_start: 0.8212 (ptp) cc_final: 0.7982 (ptp) REVERT: Q 195 ASN cc_start: 0.7876 (t0) cc_final: 0.7606 (t0) REVERT: Q 198 GLN cc_start: 0.8022 (tt0) cc_final: 0.7805 (tt0) REVERT: Q 208 LYS cc_start: 0.8473 (mmmt) cc_final: 0.8269 (ttmm) REVERT: Q 321 ARG cc_start: 0.8469 (ttm110) cc_final: 0.8085 (ttm110) REVERT: Q 346 VAL cc_start: 0.8634 (m) cc_final: 0.8409 (p) REVERT: Q 377 GLU cc_start: 0.8330 (mm-30) cc_final: 0.7904 (mm-30) REVERT: Q 386 LEU cc_start: 0.8805 (mt) cc_final: 0.8597 (mp) REVERT: Q 423 LYS cc_start: 0.8174 (tptt) cc_final: 0.7821 (tptp) REVERT: Q 427 ASP cc_start: 0.7602 (m-30) cc_final: 0.7398 (m-30) REVERT: Q 466 ASP cc_start: 0.8199 (t70) cc_final: 0.7986 (t0) REVERT: Q 469 ARG cc_start: 0.8059 (tpp80) cc_final: 0.7798 (mmm160) REVERT: Q 500 ASP cc_start: 0.8138 (m-30) cc_final: 0.7869 (m-30) REVERT: Q 525 MET cc_start: 0.7949 (mmm) cc_final: 0.7729 (mmm) REVERT: Y 56 LEU cc_start: 0.8902 (tm) cc_final: 0.8635 (tt) REVERT: Y 149 LEU cc_start: 0.7633 (mt) cc_final: 0.7425 (mt) REVERT: Y 156 ILE cc_start: 0.8736 (pp) cc_final: 0.8493 (pp) REVERT: Y 295 GLU cc_start: 0.6995 (mt-10) cc_final: 0.6771 (mt-10) REVERT: Y 336 ASP cc_start: 0.8345 (t70) cc_final: 0.7937 (t0) REVERT: Y 350 PHE cc_start: 0.8685 (t80) cc_final: 0.8274 (t80) REVERT: Y 355 TYR cc_start: 0.7964 (m-10) cc_final: 0.7544 (m-80) REVERT: Y 384 ARG cc_start: 0.8141 (ptm-80) cc_final: 0.7918 (ptm-80) REVERT: Y 414 ILE cc_start: 0.7836 (mt) cc_final: 0.7629 (mm) REVERT: Y 418 LEU cc_start: 0.8224 (mm) cc_final: 0.7853 (mt) REVERT: Y 431 ASN cc_start: 0.8276 (t0) cc_final: 0.8029 (m110) REVERT: Y 447 LEU cc_start: 0.6666 (mt) cc_final: 0.6391 (mt) REVERT: Y 484 GLU cc_start: 0.7932 (tp30) cc_final: 0.7716 (tp30) REVERT: Y 526 GLN cc_start: 0.7824 (tm-30) cc_final: 0.7358 (tm130) REVERT: Y 531 GLN cc_start: 0.8027 (mm-40) cc_final: 0.7263 (mm110) REVERT: Y 534 ILE cc_start: 0.8000 (mt) cc_final: 0.7759 (tt) REVERT: Y 538 LEU cc_start: 0.8073 (mt) cc_final: 0.7832 (mt) REVERT: Y 547 GLU cc_start: 0.7382 (tp30) cc_final: 0.6818 (tp30) REVERT: U 30 ARG cc_start: 0.7769 (ptp-110) cc_final: 0.7484 (ptp-110) REVERT: U 87 TYR cc_start: 0.8024 (t80) cc_final: 0.7479 (t80) REVERT: U 95 ASP cc_start: 0.7952 (m-30) cc_final: 0.7659 (m-30) REVERT: U 107 HIS cc_start: 0.8150 (t-90) cc_final: 0.7904 (t70) REVERT: U 201 LEU cc_start: 0.8209 (mt) cc_final: 0.7984 (mt) REVERT: U 234 LEU cc_start: 0.8156 (mt) cc_final: 0.7935 (mp) REVERT: U 252 GLN cc_start: 0.8035 (tp40) cc_final: 0.7465 (tp-100) REVERT: U 253 ASN cc_start: 0.8449 (t0) cc_final: 0.8178 (t0) REVERT: U 256 ASP cc_start: 0.7397 (m-30) cc_final: 0.7098 (m-30) REVERT: U 288 GLU cc_start: 0.7845 (tm-30) cc_final: 0.7389 (tm-30) REVERT: U 371 MET cc_start: 0.8598 (ttm) cc_final: 0.8272 (ttt) REVERT: U 379 LYS cc_start: 0.7781 (mmmm) cc_final: 0.7532 (mmmm) REVERT: U 403 TYR cc_start: 0.8262 (t80) cc_final: 0.8042 (t80) REVERT: U 407 GLN cc_start: 0.8327 (mt0) cc_final: 0.7951 (mt0) REVERT: U 432 ASP cc_start: 0.7420 (t70) cc_final: 0.7145 (t0) REVERT: U 445 LYS cc_start: 0.8093 (mttp) cc_final: 0.7885 (mtmm) REVERT: U 454 LYS cc_start: 0.8148 (mtpt) cc_final: 0.7931 (mtpt) REVERT: V 42 LEU cc_start: 0.8199 (mp) cc_final: 0.7986 (mp) REVERT: V 100 ASP cc_start: 0.7964 (m-30) cc_final: 0.7719 (m-30) REVERT: V 132 ASP cc_start: 0.7527 (m-30) cc_final: 0.7318 (m-30) REVERT: V 160 LYS cc_start: 0.8443 (ttmt) cc_final: 0.8150 (mtpm) REVERT: V 230 LYS cc_start: 0.7822 (tttt) cc_final: 0.7619 (tptp) REVERT: V 261 LYS cc_start: 0.8040 (mtmt) cc_final: 0.7638 (mtmm) REVERT: V 332 GLU cc_start: 0.8297 (mp0) cc_final: 0.8082 (mp0) REVERT: V 441 GLU cc_start: 0.7765 (mm-30) cc_final: 0.7565 (mm-30) REVERT: V 451 GLU cc_start: 0.7914 (mp0) cc_final: 0.7543 (mp0) REVERT: R 7 ARG cc_start: 0.7622 (ttm110) cc_final: 0.6883 (ttm110) REVERT: R 490 ASN cc_start: 0.7744 (t0) cc_final: 0.7530 (t0) REVERT: Z 36 ASN cc_start: 0.7003 (p0) cc_final: 0.6515 (p0) REVERT: Z 39 ASP cc_start: 0.6828 (m-30) cc_final: 0.6604 (m-30) REVERT: Z 49 LEU cc_start: 0.7923 (OUTLIER) cc_final: 0.7706 (pp) REVERT: Z 63 MET cc_start: 0.7676 (mmp) cc_final: 0.7206 (mmm) REVERT: Z 105 GLN cc_start: 0.8389 (tm-30) cc_final: 0.8127 (tp40) REVERT: Z 135 GLU cc_start: 0.7281 (tt0) cc_final: 0.7080 (tt0) REVERT: Z 185 GLU cc_start: 0.6801 (mt-10) cc_final: 0.6599 (mt-10) REVERT: Z 194 GLU cc_start: 0.7724 (mm-30) cc_final: 0.7467 (mm-30) REVERT: Z 196 LEU cc_start: 0.8414 (mt) cc_final: 0.8116 (mm) REVERT: Z 274 LEU cc_start: 0.8712 (mt) cc_final: 0.8471 (mt) REVERT: Z 364 LYS cc_start: 0.7903 (tptt) cc_final: 0.7552 (tptp) REVERT: Z 374 GLN cc_start: 0.7417 (pm20) cc_final: 0.7213 (pm20) outliers start: 54 outliers final: 27 residues processed: 2285 average time/residue: 1.4136 time to fit residues: 4220.4252 Evaluate side-chains 1996 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 1963 time to evaluate : 5.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 120 ASP Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1312 ASN Chi-restraints excluded: chain A residue 1383 ILE Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1925 VAL Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 359 VAL Chi-restraints excluded: chain O residue 363 HIS Chi-restraints excluded: chain O residue 638 GLU Chi-restraints excluded: chain S residue 406 CYS Chi-restraints excluded: chain S residue 409 CYS Chi-restraints excluded: chain K residue 312 VAL Chi-restraints excluded: chain K residue 397 ILE Chi-restraints excluded: chain M residue 22 ASP Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 675 ILE Chi-restraints excluded: chain J residue 732 ILE Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 68 LEU Chi-restraints excluded: chain Y residue 225 ASN Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 233 THR Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 273 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 716 optimal weight: 0.5980 chunk 643 optimal weight: 0.9990 chunk 357 optimal weight: 4.9990 chunk 219 optimal weight: 2.9990 chunk 434 optimal weight: 2.9990 chunk 343 optimal weight: 0.5980 chunk 665 optimal weight: 0.5980 chunk 257 optimal weight: 0.1980 chunk 404 optimal weight: 3.9990 chunk 495 optimal weight: 2.9990 chunk 770 optimal weight: 5.9990 overall best weight: 0.5982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 121 HIS A 18 GLN ** A 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 155 GLN A 160 ASN A 242 HIS A 449 GLN A 643 ASN A 671 ASN A 718 ASN A1042 GLN A1182 ASN ** A1532 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1555 HIS A1602 HIS A1661 HIS N 25 ASN N 80 GLN ** N 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 267 GLN I 292 GLN ** I 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 ASN I 471 ASN I 496 GLN I 503 ASN I 577 ASN I 578 ASN I 604 HIS I 668 GLN I 684 GLN O 318 GLN O 352 GLN ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 472 HIS O 552 GLN ** K 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 213 ASN K 470 GLN ** H 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 494 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 207 ASN Q 318 HIS ** Y 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 GLN Y 106 GLN Y 172 ASN ** Y 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 298 GLN Y 367 GLN Y 395 HIS Y 471 GLN Y 490 GLN Y 506 GLN U 163 GLN U 249 GLN ** U 321 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 346 GLN U 355 GLN U 395 ASN U 448 GLN V 292 GLN R 97 ASN R 155 ASN R 341 ASN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 423 ASN C 78 GLN ** Z 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 287 ASN Z 296 GLN Z 338 HIS Z 395 HIS Z 442 GLN Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7633 moved from start: 0.1551 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 68051 Z= 0.203 Angle : 0.591 12.537 92383 Z= 0.299 Chirality : 0.040 0.225 10508 Planarity : 0.004 0.052 11784 Dihedral : 4.429 58.656 9341 Min Nonbonded Distance : 2.446 Molprobity Statistics. All-atom Clashscore : 9.21 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.89 % Favored : 97.08 % Rotamer: Outliers : 3.40 % Allowed : 21.14 % Favored : 75.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: 1.31 (0.09), residues: 8472 helix: 1.79 (0.07), residues: 5562 sheet: -0.35 (0.22), residues: 551 loop : -1.04 (0.13), residues: 2359 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP N 232 HIS 0.016 0.001 HIS L 152 PHE 0.022 0.001 PHE S 362 TYR 0.023 0.001 TYR I 361 ARG 0.008 0.001 ARG Q 202 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2281 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 2046 time to evaluate : 5.745 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 19 THR cc_start: 0.8375 (m) cc_final: 0.8119 (t) REVERT: D 41 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8543 (mt) REVERT: A 48 LEU cc_start: 0.8555 (mp) cc_final: 0.8272 (mt) REVERT: A 82 GLU cc_start: 0.7021 (mm-30) cc_final: 0.6776 (mm-30) REVERT: A 107 LYS cc_start: 0.8472 (tttt) cc_final: 0.8038 (ttpp) REVERT: A 218 ASP cc_start: 0.7734 (m-30) cc_final: 0.7327 (m-30) REVERT: A 264 ASN cc_start: 0.7898 (m-40) cc_final: 0.7587 (m-40) REVERT: A 455 VAL cc_start: 0.8791 (p) cc_final: 0.8561 (p) REVERT: A 457 PHE cc_start: 0.8440 (p90) cc_final: 0.8199 (p90) REVERT: A 459 GLU cc_start: 0.7567 (pp20) cc_final: 0.7066 (pp20) REVERT: A 508 LYS cc_start: 0.8174 (ttpt) cc_final: 0.7909 (ttpp) REVERT: A 598 GLU cc_start: 0.7095 (tp30) cc_final: 0.6885 (tp30) REVERT: A 640 LYS cc_start: 0.7978 (tttt) cc_final: 0.7700 (tppp) REVERT: A 675 LEU cc_start: 0.8369 (mp) cc_final: 0.8154 (mt) REVERT: A 712 ASN cc_start: 0.8125 (m110) cc_final: 0.7887 (m110) REVERT: A 784 CYS cc_start: 0.7729 (t) cc_final: 0.7373 (t) REVERT: A 788 GLU cc_start: 0.7343 (mp0) cc_final: 0.7091 (mp0) REVERT: A 809 ASP cc_start: 0.6896 (m-30) cc_final: 0.6659 (m-30) REVERT: A 937 VAL cc_start: 0.8429 (t) cc_final: 0.8212 (t) REVERT: A 939 PHE cc_start: 0.8268 (t80) cc_final: 0.8050 (t80) REVERT: A 963 ARG cc_start: 0.8540 (ttp80) cc_final: 0.8223 (ttm-80) REVERT: A 1018 ASP cc_start: 0.7209 (p0) cc_final: 0.6867 (p0) REVERT: A 1030 GLU cc_start: 0.7741 (mt-10) cc_final: 0.7506 (mt-10) REVERT: A 1070 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.7862 (tp) REVERT: A 1110 ARG cc_start: 0.8194 (mmt-90) cc_final: 0.7935 (mmp80) REVERT: A 1221 ASP cc_start: 0.7520 (t70) cc_final: 0.7274 (t0) REVERT: A 1286 GLU cc_start: 0.7155 (mm-30) cc_final: 0.6746 (mm-30) REVERT: A 1314 ILE cc_start: 0.8788 (mm) cc_final: 0.8481 (mt) REVERT: A 1323 GLU cc_start: 0.8063 (tm-30) cc_final: 0.7588 (tm-30) REVERT: A 1329 MET cc_start: 0.8332 (ttp) cc_final: 0.8102 (ttp) REVERT: A 1427 ASP cc_start: 0.7847 (m-30) cc_final: 0.7509 (m-30) REVERT: A 1493 LYS cc_start: 0.8011 (mmmm) cc_final: 0.7766 (mmmt) REVERT: A 1549 GLU cc_start: 0.7006 (mm-30) cc_final: 0.6705 (mm-30) REVERT: A 1589 TYR cc_start: 0.8145 (t80) cc_final: 0.7935 (t80) REVERT: A 1668 VAL cc_start: 0.8830 (OUTLIER) cc_final: 0.8571 (m) REVERT: A 1711 ASP cc_start: 0.7509 (p0) cc_final: 0.7287 (p0) REVERT: A 1743 SER cc_start: 0.8062 (p) cc_final: 0.7755 (t) REVERT: A 1766 GLU cc_start: 0.7522 (tm-30) cc_final: 0.7065 (tm-30) REVERT: A 1777 GLU cc_start: 0.7906 (tp30) cc_final: 0.7544 (tm-30) REVERT: A 1798 ARG cc_start: 0.8069 (mtp85) cc_final: 0.7664 (mtp85) REVERT: A 1822 SER cc_start: 0.8003 (m) cc_final: 0.7772 (t) REVERT: A 1843 GLU cc_start: 0.7545 (mt-10) cc_final: 0.7160 (mt-10) REVERT: A 1853 ASP cc_start: 0.7365 (m-30) cc_final: 0.6714 (m-30) REVERT: A 1857 ASP cc_start: 0.7344 (m-30) cc_final: 0.7131 (m-30) REVERT: A 1868 VAL cc_start: 0.8724 (p) cc_final: 0.8516 (t) REVERT: A 1878 GLU cc_start: 0.6708 (tt0) cc_final: 0.6189 (tm-30) REVERT: A 1881 GLN cc_start: 0.7812 (mm110) cc_final: 0.7459 (mp10) REVERT: N 77 GLU cc_start: 0.7181 (tp30) cc_final: 0.6957 (tp30) REVERT: N 82 ASP cc_start: 0.7544 (t0) cc_final: 0.7330 (t0) REVERT: N 121 ARG cc_start: 0.7899 (mmt90) cc_final: 0.7691 (mmt90) REVERT: N 180 PHE cc_start: 0.8324 (t80) cc_final: 0.8112 (t80) REVERT: N 276 ARG cc_start: 0.7967 (mmm160) cc_final: 0.7461 (tpt-90) REVERT: N 322 ARG cc_start: 0.7700 (ttm110) cc_final: 0.7433 (ttm-80) REVERT: N 325 ARG cc_start: 0.7990 (ttm-80) cc_final: 0.7697 (ttp80) REVERT: N 342 GLU cc_start: 0.7900 (tm-30) cc_final: 0.7612 (tm-30) REVERT: N 411 ASP cc_start: 0.7561 (p0) cc_final: 0.7142 (p0) REVERT: N 413 SER cc_start: 0.7523 (t) cc_final: 0.7195 (p) REVERT: N 415 VAL cc_start: 0.7900 (m) cc_final: 0.7534 (t) REVERT: N 432 GLU cc_start: 0.6904 (pp20) cc_final: 0.6612 (pp20) REVERT: N 433 ASP cc_start: 0.8072 (p0) cc_final: 0.7860 (p0) REVERT: N 479 ASP cc_start: 0.8061 (t0) cc_final: 0.7669 (t0) REVERT: N 502 ILE cc_start: 0.8486 (OUTLIER) cc_final: 0.8237 (mm) REVERT: N 525 ASP cc_start: 0.7269 (t70) cc_final: 0.6974 (t0) REVERT: I 16 GLU cc_start: 0.7538 (tt0) cc_final: 0.7256 (tt0) REVERT: I 18 GLN cc_start: 0.6880 (tm-30) cc_final: 0.6313 (tm-30) REVERT: I 27 VAL cc_start: 0.8901 (p) cc_final: 0.8597 (t) REVERT: I 33 ASP cc_start: 0.7362 (m-30) cc_final: 0.7001 (m-30) REVERT: I 68 VAL cc_start: 0.7996 (OUTLIER) cc_final: 0.7703 (p) REVERT: I 87 THR cc_start: 0.7951 (OUTLIER) cc_final: 0.7475 (p) REVERT: I 103 SER cc_start: 0.8248 (t) cc_final: 0.7985 (p) REVERT: I 214 LEU cc_start: 0.7962 (mt) cc_final: 0.7702 (mt) REVERT: I 220 VAL cc_start: 0.8538 (t) cc_final: 0.8261 (p) REVERT: I 233 TYR cc_start: 0.7924 (t80) cc_final: 0.7605 (t80) REVERT: I 235 GLN cc_start: 0.8139 (OUTLIER) cc_final: 0.7904 (tt0) REVERT: I 237 GLU cc_start: 0.7945 (pt0) cc_final: 0.7272 (pm20) REVERT: I 240 LEU cc_start: 0.7143 (mp) cc_final: 0.6786 (mt) REVERT: I 283 MET cc_start: 0.7140 (tpp) cc_final: 0.6430 (tpp) REVERT: I 402 GLU cc_start: 0.7940 (tp30) cc_final: 0.7632 (tm-30) REVERT: I 415 LYS cc_start: 0.8528 (ttmm) cc_final: 0.8319 (ttpp) REVERT: I 420 TRP cc_start: 0.8430 (t60) cc_final: 0.7978 (t60) REVERT: I 422 TYR cc_start: 0.8032 (t80) cc_final: 0.7800 (t80) REVERT: I 440 MET cc_start: 0.7572 (OUTLIER) cc_final: 0.7360 (mtp) REVERT: I 450 GLU cc_start: 0.7302 (tp30) cc_final: 0.6411 (tp30) REVERT: I 498 TYR cc_start: 0.8243 (m-80) cc_final: 0.7847 (m-80) REVERT: I 531 ASN cc_start: 0.8552 (t0) cc_final: 0.8337 (t0) REVERT: I 534 ASP cc_start: 0.7705 (m-30) cc_final: 0.7256 (m-30) REVERT: I 535 GLN cc_start: 0.8074 (tt0) cc_final: 0.7771 (tt0) REVERT: I 583 LEU cc_start: 0.8339 (mm) cc_final: 0.8106 (mm) REVERT: I 647 GLU cc_start: 0.7537 (tp30) cc_final: 0.6586 (tp30) REVERT: I 685 PHE cc_start: 0.7398 (t80) cc_final: 0.7075 (t80) REVERT: I 690 SER cc_start: 0.8273 (m) cc_final: 0.7858 (p) REVERT: I 709 LYS cc_start: 0.8178 (ttpt) cc_final: 0.7943 (ttpt) REVERT: I 739 ARG cc_start: 0.7809 (mtm110) cc_final: 0.7585 (ttm110) REVERT: I 744 PHE cc_start: 0.8273 (m-80) cc_final: 0.8055 (m-80) REVERT: I 745 GLU cc_start: 0.7705 (mt-10) cc_final: 0.7453 (mt-10) REVERT: O 117 ASP cc_start: 0.7597 (t0) cc_final: 0.7377 (t0) REVERT: O 239 GLU cc_start: 0.7602 (mm-30) cc_final: 0.7289 (mm-30) REVERT: O 252 GLU cc_start: 0.7908 (mp0) cc_final: 0.7604 (mp0) REVERT: O 334 SER cc_start: 0.7862 (m) cc_final: 0.7425 (t) REVERT: O 363 HIS cc_start: 0.8212 (OUTLIER) cc_final: 0.7797 (m170) REVERT: O 387 GLN cc_start: 0.8579 (tt0) cc_final: 0.8318 (tt0) REVERT: O 388 ARG cc_start: 0.8598 (mtt180) cc_final: 0.8390 (mtt180) REVERT: O 400 ASP cc_start: 0.6915 (m-30) cc_final: 0.6624 (m-30) REVERT: O 517 ASP cc_start: 0.7335 (p0) cc_final: 0.7116 (p0) REVERT: O 518 ARG cc_start: 0.8228 (OUTLIER) cc_final: 0.7990 (ttt180) REVERT: O 593 ARG cc_start: 0.8158 (mtp180) cc_final: 0.7891 (mtm180) REVERT: O 678 TYR cc_start: 0.8375 (m-10) cc_final: 0.8068 (m-10) REVERT: O 694 LEU cc_start: 0.7659 (OUTLIER) cc_final: 0.7416 (mt) REVERT: O 714 VAL cc_start: 0.8215 (m) cc_final: 0.8008 (p) REVERT: O 726 LYS cc_start: 0.8080 (mtmt) cc_final: 0.7837 (mmmm) REVERT: O 729 GLU cc_start: 0.7714 (mm-30) cc_final: 0.7372 (mm-30) REVERT: K 27 ASP cc_start: 0.7910 (t0) cc_final: 0.7681 (t0) REVERT: K 64 LYS cc_start: 0.8522 (mtpt) cc_final: 0.8276 (mtpp) REVERT: K 88 GLN cc_start: 0.7045 (tm-30) cc_final: 0.6456 (tm-30) REVERT: K 91 ASP cc_start: 0.7412 (m-30) cc_final: 0.7040 (m-30) REVERT: K 198 GLN cc_start: 0.7735 (mt0) cc_final: 0.7268 (mm-40) REVERT: K 208 LYS cc_start: 0.8422 (tttm) cc_final: 0.8110 (tmtp) REVERT: K 210 LYS cc_start: 0.8427 (mtmt) cc_final: 0.8091 (mtmm) REVERT: K 311 MET cc_start: 0.8274 (ptm) cc_final: 0.7957 (ttp) REVERT: K 331 LYS cc_start: 0.8105 (pttt) cc_final: 0.7851 (ptmm) REVERT: K 362 GLN cc_start: 0.8338 (tp40) cc_final: 0.8136 (tp40) REVERT: K 371 MET cc_start: 0.7505 (OUTLIER) cc_final: 0.7038 (ptp) REVERT: K 388 GLU cc_start: 0.7371 (pp20) cc_final: 0.7046 (pp20) REVERT: K 395 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8583 (mt) REVERT: K 417 GLU cc_start: 0.7898 (mp0) cc_final: 0.7604 (mp0) REVERT: K 423 LYS cc_start: 0.8251 (tptp) cc_final: 0.7798 (tptp) REVERT: K 427 ASP cc_start: 0.7679 (m-30) cc_final: 0.7220 (m-30) REVERT: K 431 LYS cc_start: 0.8421 (tppt) cc_final: 0.8195 (tptp) REVERT: K 466 ASP cc_start: 0.7604 (t70) cc_final: 0.7399 (t0) REVERT: K 527 ILE cc_start: 0.8330 (mt) cc_final: 0.8130 (mp) REVERT: K 556 LYS cc_start: 0.7703 (ttpp) cc_final: 0.7483 (ttpp) REVERT: K 558 ILE cc_start: 0.8426 (mm) cc_final: 0.8051 (mm) REVERT: H 81 LYS cc_start: 0.8355 (ttmm) cc_final: 0.8086 (mtpm) REVERT: H 86 VAL cc_start: 0.8763 (p) cc_final: 0.8477 (t) REVERT: H 92 ASP cc_start: 0.7616 (t0) cc_final: 0.7304 (t0) REVERT: J 6 GLU cc_start: 0.7616 (pm20) cc_final: 0.7296 (pm20) REVERT: J 16 LEU cc_start: 0.7532 (OUTLIER) cc_final: 0.7268 (mt) REVERT: J 60 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8334 (tt) REVERT: J 136 GLU cc_start: 0.6902 (mm-30) cc_final: 0.6493 (mm-30) REVERT: J 153 GLU cc_start: 0.7609 (tt0) cc_final: 0.7400 (tt0) REVERT: J 474 LEU cc_start: 0.8559 (tp) cc_final: 0.8304 (tt) REVERT: J 617 LEU cc_start: 0.8242 (mm) cc_final: 0.7960 (mp) REVERT: J 659 GLN cc_start: 0.7483 (tp40) cc_final: 0.7124 (mm-40) REVERT: J 702 ASN cc_start: 0.7877 (t0) cc_final: 0.7613 (t0) REVERT: P 39 GLU cc_start: 0.7453 (mp0) cc_final: 0.7194 (mp0) REVERT: P 62 LYS cc_start: 0.8169 (mmmm) cc_final: 0.7912 (mmmt) REVERT: P 89 GLU cc_start: 0.7506 (tm-30) cc_final: 0.7105 (tm-30) REVERT: P 127 LYS cc_start: 0.8442 (mtpp) cc_final: 0.8184 (mtpp) REVERT: P 129 ASP cc_start: 0.7248 (t70) cc_final: 0.6876 (t0) REVERT: P 452 PHE cc_start: 0.7915 (t80) cc_final: 0.7470 (t80) REVERT: P 507 ARG cc_start: 0.8175 (ttt-90) cc_final: 0.7938 (ttt-90) REVERT: P 511 GLU cc_start: 0.7814 (mm-30) cc_final: 0.7364 (mm-30) REVERT: P 520 ARG cc_start: 0.8340 (ttp-110) cc_final: 0.8091 (mtm-85) REVERT: P 568 GLU cc_start: 0.8346 (mp0) cc_final: 0.7711 (mp0) REVERT: P 581 ARG cc_start: 0.8097 (mpp80) cc_final: 0.7788 (mtp85) REVERT: P 610 GLU cc_start: 0.8036 (mm-30) cc_final: 0.7748 (mm-30) REVERT: P 615 GLU cc_start: 0.7437 (pt0) cc_final: 0.7218 (pt0) REVERT: P 655 GLU cc_start: 0.8109 (tt0) cc_final: 0.7898 (tt0) REVERT: P 663 ASP cc_start: 0.7716 (m-30) cc_final: 0.7232 (m-30) REVERT: P 697 VAL cc_start: 0.8476 (OUTLIER) cc_final: 0.8274 (p) REVERT: P 735 LYS cc_start: 0.8410 (mttt) cc_final: 0.8104 (tppp) REVERT: P 748 LYS cc_start: 0.8216 (tmtt) cc_final: 0.7859 (ttpp) REVERT: P 758 MET cc_start: 0.7081 (tpp) cc_final: 0.6721 (tpt) REVERT: Q 128 ILE cc_start: 0.8028 (tp) cc_final: 0.7739 (tp) REVERT: Q 155 GLU cc_start: 0.7655 (tp30) cc_final: 0.7435 (tp30) REVERT: Q 159 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8576 (mp) REVERT: Q 175 MET cc_start: 0.8192 (ptp) cc_final: 0.7926 (ptp) REVERT: Q 179 GLN cc_start: 0.8221 (tp-100) cc_final: 0.7705 (tp-100) REVERT: Q 192 LYS cc_start: 0.8552 (mttt) cc_final: 0.8326 (mttt) REVERT: Q 195 ASN cc_start: 0.7966 (t0) cc_final: 0.7693 (t0) REVERT: Q 198 GLN cc_start: 0.8066 (tt0) cc_final: 0.7848 (tt0) REVERT: Q 208 LYS cc_start: 0.8446 (mmmt) cc_final: 0.8220 (ttmm) REVERT: Q 236 SER cc_start: 0.8363 (OUTLIER) cc_final: 0.8060 (p) REVERT: Q 295 TYR cc_start: 0.8115 (m-80) cc_final: 0.7905 (m-10) REVERT: Q 321 ARG cc_start: 0.8458 (ttm110) cc_final: 0.8128 (ttm110) REVERT: Q 346 VAL cc_start: 0.8614 (m) cc_final: 0.8389 (p) REVERT: Q 377 GLU cc_start: 0.8538 (mm-30) cc_final: 0.7937 (mm-30) REVERT: Q 380 LEU cc_start: 0.8310 (mm) cc_final: 0.8094 (tp) REVERT: Q 423 LYS cc_start: 0.8156 (tptt) cc_final: 0.7739 (tptp) REVERT: Q 427 ASP cc_start: 0.7656 (m-30) cc_final: 0.7398 (m-30) REVERT: Q 466 ASP cc_start: 0.8189 (t70) cc_final: 0.7988 (t0) REVERT: Q 492 MET cc_start: 0.7701 (tpp) cc_final: 0.7488 (mmm) REVERT: Q 500 ASP cc_start: 0.8139 (m-30) cc_final: 0.7866 (m-30) REVERT: Q 518 MET cc_start: 0.7682 (mmm) cc_final: 0.7344 (tpp) REVERT: Q 525 MET cc_start: 0.7923 (mmm) cc_final: 0.7692 (mtp) REVERT: Y 56 LEU cc_start: 0.8936 (tm) cc_final: 0.8706 (tt) REVERT: Y 92 GLU cc_start: 0.7553 (pt0) cc_final: 0.7255 (pt0) REVERT: Y 197 ARG cc_start: 0.7822 (ptt90) cc_final: 0.7608 (ptt90) REVERT: Y 201 LEU cc_start: 0.8287 (mm) cc_final: 0.8054 (mm) REVERT: Y 236 LEU cc_start: 0.8009 (tp) cc_final: 0.7794 (tm) REVERT: Y 295 GLU cc_start: 0.6958 (mt-10) cc_final: 0.6725 (mt-10) REVERT: Y 304 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8385 (tt) REVERT: Y 320 ARG cc_start: 0.8314 (mtm-85) cc_final: 0.8097 (mtm180) REVERT: Y 336 ASP cc_start: 0.8283 (t70) cc_final: 0.7864 (t0) REVERT: Y 350 PHE cc_start: 0.8704 (t80) cc_final: 0.8371 (t80) REVERT: Y 355 TYR cc_start: 0.7937 (m-10) cc_final: 0.7551 (m-80) REVERT: Y 418 LEU cc_start: 0.8168 (mm) cc_final: 0.7841 (mt) REVERT: Y 447 LEU cc_start: 0.6671 (mt) cc_final: 0.6309 (mt) REVERT: Y 484 GLU cc_start: 0.7955 (tp30) cc_final: 0.7748 (tp30) REVERT: Y 517 ASP cc_start: 0.7691 (m-30) cc_final: 0.7416 (m-30) REVERT: Y 526 GLN cc_start: 0.7925 (tm-30) cc_final: 0.7641 (tm130) REVERT: Y 527 GLU cc_start: 0.7155 (mp0) cc_final: 0.6805 (mp0) REVERT: Y 529 MET cc_start: 0.7548 (OUTLIER) cc_final: 0.7094 (mtm) REVERT: Y 531 GLN cc_start: 0.8010 (mm-40) cc_final: 0.7241 (mm110) REVERT: U 30 ARG cc_start: 0.7767 (ptp-110) cc_final: 0.7493 (ptp-110) REVERT: U 87 TYR cc_start: 0.8124 (t80) cc_final: 0.7600 (t80) REVERT: U 107 HIS cc_start: 0.8187 (t-90) cc_final: 0.7956 (t70) REVERT: U 130 LYS cc_start: 0.8530 (ttpp) cc_final: 0.8244 (ttpp) REVERT: U 240 GLU cc_start: 0.7768 (tm-30) cc_final: 0.7475 (tm-30) REVERT: U 252 GLN cc_start: 0.8217 (tp40) cc_final: 0.7651 (tp-100) REVERT: U 253 ASN cc_start: 0.8444 (t0) cc_final: 0.8163 (t0) REVERT: U 256 ASP cc_start: 0.7460 (m-30) cc_final: 0.7212 (m-30) REVERT: U 288 GLU cc_start: 0.7803 (tm-30) cc_final: 0.7339 (tm-30) REVERT: U 371 MET cc_start: 0.8631 (ttm) cc_final: 0.8405 (ttt) REVERT: U 386 GLN cc_start: 0.8378 (tp40) cc_final: 0.8176 (mm110) REVERT: U 407 GLN cc_start: 0.8366 (mt0) cc_final: 0.8051 (mt0) REVERT: U 432 ASP cc_start: 0.7347 (t70) cc_final: 0.7066 (t70) REVERT: U 445 LYS cc_start: 0.8069 (mttp) cc_final: 0.7868 (mtmm) REVERT: U 454 LYS cc_start: 0.8145 (mtpt) cc_final: 0.7925 (mtpt) REVERT: U 464 ASP cc_start: 0.7857 (t0) cc_final: 0.7506 (t0) REVERT: V 42 LEU cc_start: 0.8286 (mp) cc_final: 0.8079 (mp) REVERT: V 78 GLU cc_start: 0.7562 (tp30) cc_final: 0.7290 (tp30) REVERT: V 82 GLN cc_start: 0.8443 (tp40) cc_final: 0.8240 (mm-40) REVERT: V 87 TYR cc_start: 0.8242 (t80) cc_final: 0.7886 (t80) REVERT: V 100 ASP cc_start: 0.8057 (m-30) cc_final: 0.7790 (m-30) REVERT: V 132 ASP cc_start: 0.7523 (m-30) cc_final: 0.7298 (m-30) REVERT: V 160 LYS cc_start: 0.8498 (ttmt) cc_final: 0.8204 (mtpm) REVERT: V 288 GLU cc_start: 0.7507 (tm-30) cc_final: 0.7279 (tm-30) REVERT: V 332 GLU cc_start: 0.8298 (mp0) cc_final: 0.8061 (mp0) REVERT: V 423 ARG cc_start: 0.8455 (ttm110) cc_final: 0.8070 (mtm-85) REVERT: V 441 GLU cc_start: 0.7809 (mm-30) cc_final: 0.7604 (mm-30) REVERT: V 451 GLU cc_start: 0.7935 (mp0) cc_final: 0.7631 (mp0) REVERT: V 488 GLN cc_start: 0.7121 (mt0) cc_final: 0.6723 (mt0) REVERT: R 158 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.8157 (mt0) REVERT: R 490 ASN cc_start: 0.7778 (t0) cc_final: 0.7572 (t0) REVERT: Z 49 LEU cc_start: 0.8193 (OUTLIER) cc_final: 0.7828 (pp) REVERT: Z 63 MET cc_start: 0.7613 (mmp) cc_final: 0.7178 (mmm) REVERT: Z 82 TYR cc_start: 0.8338 (m-10) cc_final: 0.8108 (m-10) REVERT: Z 85 ASP cc_start: 0.7598 (p0) cc_final: 0.7230 (p0) REVERT: Z 105 GLN cc_start: 0.8334 (tm-30) cc_final: 0.8109 (tp40) REVERT: Z 196 LEU cc_start: 0.8407 (mt) cc_final: 0.8152 (mm) REVERT: Z 209 LEU cc_start: 0.8569 (mt) cc_final: 0.8360 (mt) REVERT: Z 274 LEU cc_start: 0.8727 (mt) cc_final: 0.8505 (mt) REVERT: Z 364 LYS cc_start: 0.7903 (tptt) cc_final: 0.7591 (tptp) outliers start: 235 outliers final: 81 residues processed: 2150 average time/residue: 1.4572 time to fit residues: 4078.8966 Evaluate side-chains 2090 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 1987 time to evaluate : 5.671 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain D residue 41 LEU Chi-restraints excluded: chain A residue 12 ILE Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 408 CYS Chi-restraints excluded: chain A residue 474 ILE Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 832 HIS Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1031 ASP Chi-restraints excluded: chain A residue 1070 LEU Chi-restraints excluded: chain A residue 1351 GLN Chi-restraints excluded: chain A residue 1662 LEU Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1723 VAL Chi-restraints excluded: chain N residue 137 ARG Chi-restraints excluded: chain N residue 161 LEU Chi-restraints excluded: chain N residue 303 VAL Chi-restraints excluded: chain N residue 502 ILE Chi-restraints excluded: chain N residue 504 LEU Chi-restraints excluded: chain N residue 543 GLU Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 235 GLN Chi-restraints excluded: chain I residue 326 THR Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 440 MET Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 651 VAL Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 359 VAL Chi-restraints excluded: chain O residue 363 HIS Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 518 ARG Chi-restraints excluded: chain O residue 530 SER Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 638 GLU Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 672 VAL Chi-restraints excluded: chain O residue 687 LEU Chi-restraints excluded: chain O residue 694 LEU Chi-restraints excluded: chain O residue 736 LEU Chi-restraints excluded: chain S residue 409 CYS Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 371 MET Chi-restraints excluded: chain K residue 384 SER Chi-restraints excluded: chain K residue 395 LEU Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain M residue 53 GLN Chi-restraints excluded: chain J residue 16 LEU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 613 LEU Chi-restraints excluded: chain J residue 662 LEU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 630 VAL Chi-restraints excluded: chain P residue 697 VAL Chi-restraints excluded: chain P residue 721 SER Chi-restraints excluded: chain P residue 726 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 236 SER Chi-restraints excluded: chain Q residue 237 LEU Chi-restraints excluded: chain Q residue 338 ILE Chi-restraints excluded: chain Q residue 400 GLU Chi-restraints excluded: chain Q residue 426 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 104 LEU Chi-restraints excluded: chain Y residue 304 LEU Chi-restraints excluded: chain Y residue 463 THR Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 376 MET Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 300 MET Chi-restraints excluded: chain V residue 381 THR Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 158 GLN Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 328 LEU Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 78 GLN Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 201 LEU Chi-restraints excluded: chain Z residue 273 LEU Chi-restraints excluded: chain Z residue 280 LEU Chi-restraints excluded: chain Z residue 331 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 428 optimal weight: 0.9980 chunk 239 optimal weight: 0.6980 chunk 641 optimal weight: 4.9990 chunk 524 optimal weight: 1.9990 chunk 212 optimal weight: 0.8980 chunk 772 optimal weight: 50.0000 chunk 834 optimal weight: 4.9990 chunk 687 optimal weight: 3.9990 chunk 765 optimal weight: 40.0000 chunk 263 optimal weight: 0.9980 chunk 619 optimal weight: 6.9990 overall best weight: 1.1182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 65 ASN A 18 GLN A 31 HIS A 280 ASN A 671 ASN A 718 ASN A1042 GLN A1182 ASN A1432 GLN A1486 ASN A1555 HIS A1661 HIS A1827 GLN N 25 ASN N 186 GLN I 266 ASN I 292 GLN I 374 GLN ** I 604 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 676 ASN O 291 ASN ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 179 GLN ** K 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 213 ASN ** K 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 HIS ** H 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 580 GLN J 626 ASN Q 207 ASN Q 393 GLN ** Y 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 GLN Y 106 GLN Y 151 GLN Y 184 GLN Y 367 GLN Y 431 ASN ** Y 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 163 GLN U 249 GLN ** U 321 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 346 GLN U 395 ASN U 427 GLN U 448 GLN ** V 390 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 158 GLN R 394 GLN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 40 HIS ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 287 ASN ** Z 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 333 ASN ** Z 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7671 moved from start: 0.2084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 68051 Z= 0.270 Angle : 0.588 16.419 92383 Z= 0.298 Chirality : 0.041 0.199 10508 Planarity : 0.004 0.051 11784 Dihedral : 4.250 58.940 9312 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 8.54 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.96 % Favored : 97.01 % Rotamer: Outliers : 4.15 % Allowed : 21.79 % Favored : 74.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: 1.26 (0.09), residues: 8472 helix: 1.73 (0.07), residues: 5564 sheet: -0.34 (0.21), residues: 565 loop : -1.02 (0.13), residues: 2343 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP N 232 HIS 0.012 0.001 HIS U 321 PHE 0.021 0.002 PHE O 162 TYR 0.027 0.002 TYR A 259 ARG 0.010 0.001 ARG A1033 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2347 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 287 poor density : 2060 time to evaluate : 5.687 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: L 30 VAL cc_start: 0.8736 (m) cc_final: 0.8508 (t) REVERT: L 46 ARG cc_start: 0.8455 (mmm160) cc_final: 0.8142 (mmm160) REVERT: L 88 SER cc_start: 0.8565 (t) cc_final: 0.8223 (t) REVERT: L 97 ARG cc_start: 0.8630 (mtt90) cc_final: 0.8059 (mtt180) REVERT: L 133 ARG cc_start: 0.8297 (mtp180) cc_final: 0.8055 (mtp180) REVERT: A 11 MET cc_start: 0.6536 (tpp) cc_final: 0.6178 (tpt) REVERT: A 17 LEU cc_start: 0.7994 (tp) cc_final: 0.7756 (tp) REVERT: A 48 LEU cc_start: 0.8546 (mp) cc_final: 0.8311 (mt) REVERT: A 72 GLU cc_start: 0.7459 (OUTLIER) cc_final: 0.6676 (pt0) REVERT: A 82 GLU cc_start: 0.7085 (mm-30) cc_final: 0.6815 (mm-30) REVERT: A 107 LYS cc_start: 0.8422 (tttt) cc_final: 0.8146 (ttpp) REVERT: A 223 LEU cc_start: 0.7713 (OUTLIER) cc_final: 0.7337 (tt) REVERT: A 263 GLN cc_start: 0.7658 (mp10) cc_final: 0.7387 (mp10) REVERT: A 264 ASN cc_start: 0.7939 (m-40) cc_final: 0.7638 (m110) REVERT: A 415 GLU cc_start: 0.7674 (tt0) cc_final: 0.7318 (pt0) REVERT: A 455 VAL cc_start: 0.8774 (p) cc_final: 0.8537 (p) REVERT: A 459 GLU cc_start: 0.7490 (pp20) cc_final: 0.6985 (pp20) REVERT: A 508 LYS cc_start: 0.8301 (ttpt) cc_final: 0.8012 (ttpp) REVERT: A 598 GLU cc_start: 0.7172 (tp30) cc_final: 0.6871 (tp30) REVERT: A 710 LEU cc_start: 0.8691 (tp) cc_final: 0.8461 (tt) REVERT: A 712 ASN cc_start: 0.8145 (m110) cc_final: 0.7874 (m110) REVERT: A 719 VAL cc_start: 0.8844 (p) cc_final: 0.8585 (t) REVERT: A 784 CYS cc_start: 0.7772 (t) cc_final: 0.7385 (t) REVERT: A 788 GLU cc_start: 0.7368 (mp0) cc_final: 0.7047 (mp0) REVERT: A 809 ASP cc_start: 0.6951 (m-30) cc_final: 0.6688 (m-30) REVERT: A 857 MET cc_start: 0.7610 (tpt) cc_final: 0.7377 (tpt) REVERT: A 937 VAL cc_start: 0.8549 (t) cc_final: 0.8337 (t) REVERT: A 1018 ASP cc_start: 0.7104 (p0) cc_final: 0.6742 (p0) REVERT: A 1061 GLU cc_start: 0.7091 (pp20) cc_final: 0.6824 (pp20) REVERT: A 1070 LEU cc_start: 0.8294 (OUTLIER) cc_final: 0.7908 (tp) REVERT: A 1108 THR cc_start: 0.8718 (OUTLIER) cc_final: 0.8465 (p) REVERT: A 1110 ARG cc_start: 0.8255 (mmt-90) cc_final: 0.7924 (mmp80) REVERT: A 1221 ASP cc_start: 0.7694 (t70) cc_final: 0.7470 (t0) REVERT: A 1286 GLU cc_start: 0.7127 (mm-30) cc_final: 0.6705 (mm-30) REVERT: A 1311 SER cc_start: 0.8423 (m) cc_final: 0.8205 (p) REVERT: A 1314 ILE cc_start: 0.8760 (mm) cc_final: 0.8507 (mt) REVERT: A 1323 GLU cc_start: 0.8066 (tm-30) cc_final: 0.7565 (tm-30) REVERT: A 1427 ASP cc_start: 0.7830 (m-30) cc_final: 0.7506 (m-30) REVERT: A 1549 GLU cc_start: 0.7107 (mm-30) cc_final: 0.6796 (tm-30) REVERT: A 1589 TYR cc_start: 0.8218 (t80) cc_final: 0.8010 (t80) REVERT: A 1668 VAL cc_start: 0.8842 (OUTLIER) cc_final: 0.8579 (m) REVERT: A 1711 ASP cc_start: 0.7607 (p0) cc_final: 0.7366 (p0) REVERT: A 1743 SER cc_start: 0.8040 (p) cc_final: 0.7756 (t) REVERT: A 1766 GLU cc_start: 0.7572 (tm-30) cc_final: 0.7033 (tm-30) REVERT: A 1798 ARG cc_start: 0.8085 (mtp85) cc_final: 0.7628 (mtp85) REVERT: A 1853 ASP cc_start: 0.7423 (m-30) cc_final: 0.6797 (m-30) REVERT: A 1858 GLN cc_start: 0.7917 (tm-30) cc_final: 0.7619 (tm-30) REVERT: A 1868 VAL cc_start: 0.8724 (p) cc_final: 0.8503 (t) REVERT: A 1878 GLU cc_start: 0.6807 (tt0) cc_final: 0.6547 (tm-30) REVERT: A 1881 GLN cc_start: 0.7852 (mm110) cc_final: 0.7506 (mp10) REVERT: N 82 ASP cc_start: 0.7630 (t0) cc_final: 0.7399 (t0) REVERT: N 130 GLU cc_start: 0.7463 (tp30) cc_final: 0.7229 (tp30) REVERT: N 180 PHE cc_start: 0.8355 (t80) cc_final: 0.8070 (t80) REVERT: N 200 GLU cc_start: 0.7405 (tp30) cc_final: 0.6973 (tp30) REVERT: N 274 GLU cc_start: 0.7997 (tm-30) cc_final: 0.7715 (tm-30) REVERT: N 294 GLU cc_start: 0.7472 (mm-30) cc_final: 0.7250 (mm-30) REVERT: N 325 ARG cc_start: 0.8037 (ttm-80) cc_final: 0.7750 (ttp80) REVERT: N 342 GLU cc_start: 0.7965 (tm-30) cc_final: 0.7696 (tm-30) REVERT: N 395 ASP cc_start: 0.8165 (m-30) cc_final: 0.7944 (m-30) REVERT: N 411 ASP cc_start: 0.7577 (p0) cc_final: 0.7125 (p0) REVERT: N 415 VAL cc_start: 0.7935 (m) cc_final: 0.7661 (m) REVERT: N 436 ARG cc_start: 0.8200 (mtp85) cc_final: 0.7906 (mtp-110) REVERT: N 479 ASP cc_start: 0.8100 (t0) cc_final: 0.7728 (t0) REVERT: N 525 ASP cc_start: 0.7296 (t70) cc_final: 0.7027 (t0) REVERT: N 545 LEU cc_start: 0.8469 (tp) cc_final: 0.8158 (tt) REVERT: I 16 GLU cc_start: 0.7535 (tt0) cc_final: 0.7333 (tt0) REVERT: I 18 GLN cc_start: 0.7051 (tm-30) cc_final: 0.6430 (tm-30) REVERT: I 27 VAL cc_start: 0.8924 (p) cc_final: 0.8617 (t) REVERT: I 33 ASP cc_start: 0.7399 (m-30) cc_final: 0.7064 (m-30) REVERT: I 45 LEU cc_start: 0.8312 (OUTLIER) cc_final: 0.8108 (mp) REVERT: I 103 SER cc_start: 0.8495 (t) cc_final: 0.8243 (p) REVERT: I 117 GLU cc_start: 0.7755 (tt0) cc_final: 0.7528 (tt0) REVERT: I 213 ASP cc_start: 0.7090 (t70) cc_final: 0.6664 (t0) REVERT: I 233 TYR cc_start: 0.7923 (t80) cc_final: 0.7596 (t80) REVERT: I 237 GLU cc_start: 0.7956 (pt0) cc_final: 0.7296 (pm20) REVERT: I 240 LEU cc_start: 0.7259 (mp) cc_final: 0.6928 (mt) REVERT: I 283 MET cc_start: 0.7123 (tpp) cc_final: 0.6840 (tpt) REVERT: I 289 LYS cc_start: 0.7949 (mmpt) cc_final: 0.7683 (mmmm) REVERT: I 415 LYS cc_start: 0.8543 (ttmm) cc_final: 0.8326 (ttpp) REVERT: I 420 TRP cc_start: 0.8485 (t60) cc_final: 0.8184 (t60) REVERT: I 422 TYR cc_start: 0.8023 (t80) cc_final: 0.7777 (t80) REVERT: I 425 MET cc_start: 0.7730 (OUTLIER) cc_final: 0.7277 (mtt) REVERT: I 440 MET cc_start: 0.7506 (OUTLIER) cc_final: 0.7163 (ttp) REVERT: I 498 TYR cc_start: 0.8252 (m-80) cc_final: 0.7913 (m-80) REVERT: I 531 ASN cc_start: 0.8470 (t0) cc_final: 0.8251 (t0) REVERT: I 535 GLN cc_start: 0.8129 (tt0) cc_final: 0.7841 (tt0) REVERT: I 561 ARG cc_start: 0.7739 (OUTLIER) cc_final: 0.7425 (mtp180) REVERT: I 583 LEU cc_start: 0.8324 (mm) cc_final: 0.8058 (mm) REVERT: I 586 LEU cc_start: 0.8687 (tp) cc_final: 0.8482 (tt) REVERT: I 597 LYS cc_start: 0.7145 (tppp) cc_final: 0.6810 (tppt) REVERT: I 647 GLU cc_start: 0.7623 (tp30) cc_final: 0.6635 (tp30) REVERT: I 666 LEU cc_start: 0.8389 (tp) cc_final: 0.8052 (tt) REVERT: I 685 PHE cc_start: 0.7436 (t80) cc_final: 0.7112 (t80) REVERT: I 690 SER cc_start: 0.8369 (m) cc_final: 0.7914 (p) REVERT: I 709 LYS cc_start: 0.8187 (ttpt) cc_final: 0.7970 (ttpt) REVERT: O 60 LEU cc_start: 0.7927 (OUTLIER) cc_final: 0.7723 (mp) REVERT: O 117 ASP cc_start: 0.7718 (t0) cc_final: 0.7434 (t0) REVERT: O 252 GLU cc_start: 0.7963 (mp0) cc_final: 0.7610 (mp0) REVERT: O 293 GLU cc_start: 0.6788 (tp30) cc_final: 0.6583 (tp30) REVERT: O 326 GLU cc_start: 0.7672 (pt0) cc_final: 0.7471 (pt0) REVERT: O 334 SER cc_start: 0.7929 (m) cc_final: 0.7492 (t) REVERT: O 363 HIS cc_start: 0.8302 (OUTLIER) cc_final: 0.7923 (m170) REVERT: O 387 GLN cc_start: 0.8613 (tt0) cc_final: 0.8323 (tt0) REVERT: O 400 ASP cc_start: 0.7061 (m-30) cc_final: 0.6774 (m-30) REVERT: O 518 ARG cc_start: 0.8260 (OUTLIER) cc_final: 0.8053 (ttt180) REVERT: O 593 ARG cc_start: 0.8268 (mtp180) cc_final: 0.8045 (mtm180) REVERT: O 648 ILE cc_start: 0.7928 (OUTLIER) cc_final: 0.7562 (tt) REVERT: O 678 TYR cc_start: 0.8453 (m-10) cc_final: 0.8201 (m-80) REVERT: O 694 LEU cc_start: 0.7866 (OUTLIER) cc_final: 0.7589 (mt) REVERT: O 714 VAL cc_start: 0.8071 (m) cc_final: 0.7860 (p) REVERT: O 726 LYS cc_start: 0.8124 (mtmt) cc_final: 0.7866 (mmmm) REVERT: O 729 GLU cc_start: 0.7713 (mm-30) cc_final: 0.7451 (mm-30) REVERT: K 27 ASP cc_start: 0.7814 (t0) cc_final: 0.7584 (t0) REVERT: K 45 GLN cc_start: 0.8440 (OUTLIER) cc_final: 0.8010 (tp40) REVERT: K 64 LYS cc_start: 0.8646 (mtpt) cc_final: 0.8424 (mtpp) REVERT: K 88 GLN cc_start: 0.7112 (mm-40) cc_final: 0.6545 (tm-30) REVERT: K 91 ASP cc_start: 0.7416 (m-30) cc_final: 0.6981 (m-30) REVERT: K 94 ASP cc_start: 0.6858 (p0) cc_final: 0.6616 (p0) REVERT: K 129 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.8184 (mmmm) REVERT: K 198 GLN cc_start: 0.7836 (mt0) cc_final: 0.7312 (mm-40) REVERT: K 208 LYS cc_start: 0.8424 (tttm) cc_final: 0.8097 (tmtp) REVERT: K 210 LYS cc_start: 0.8380 (mtmt) cc_final: 0.8086 (mtmm) REVERT: K 311 MET cc_start: 0.8347 (ptm) cc_final: 0.8055 (ttp) REVERT: K 331 LYS cc_start: 0.8088 (pttt) cc_final: 0.7837 (ptmm) REVERT: K 349 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7782 (mm-30) REVERT: K 388 GLU cc_start: 0.7409 (pp20) cc_final: 0.7092 (pp20) REVERT: K 415 ASN cc_start: 0.7740 (m-40) cc_final: 0.7389 (m-40) REVERT: K 417 GLU cc_start: 0.7902 (mp0) cc_final: 0.7577 (mp0) REVERT: K 423 LYS cc_start: 0.8292 (tptp) cc_final: 0.7821 (tptp) REVERT: K 427 ASP cc_start: 0.7679 (m-30) cc_final: 0.7268 (m-30) REVERT: W 15 ASP cc_start: 0.7819 (m-30) cc_final: 0.7606 (m-30) REVERT: H 81 LYS cc_start: 0.8382 (ttmm) cc_final: 0.8141 (mtpm) REVERT: H 86 VAL cc_start: 0.8762 (p) cc_final: 0.8425 (t) REVERT: H 92 ASP cc_start: 0.7644 (t0) cc_final: 0.7380 (t0) REVERT: J 16 LEU cc_start: 0.7591 (OUTLIER) cc_final: 0.7276 (mt) REVERT: J 136 GLU cc_start: 0.6887 (mm-30) cc_final: 0.6510 (mm-30) REVERT: J 474 LEU cc_start: 0.8543 (tp) cc_final: 0.8285 (tt) REVERT: J 565 ASN cc_start: 0.8110 (p0) cc_final: 0.7892 (p0) REVERT: J 659 GLN cc_start: 0.7542 (tp40) cc_final: 0.7215 (mm-40) REVERT: P 62 LYS cc_start: 0.8219 (mmmm) cc_final: 0.7911 (mmmt) REVERT: P 89 GLU cc_start: 0.7572 (tm-30) cc_final: 0.7136 (tm-30) REVERT: P 127 LYS cc_start: 0.8459 (mtpp) cc_final: 0.8250 (mtpp) REVERT: P 129 ASP cc_start: 0.7325 (t70) cc_final: 0.6955 (t0) REVERT: P 463 MET cc_start: 0.8407 (tpp) cc_final: 0.8116 (mmm) REVERT: P 468 GLU cc_start: 0.7733 (mp0) cc_final: 0.7474 (mp0) REVERT: P 507 ARG cc_start: 0.8203 (ttt-90) cc_final: 0.7946 (ttt-90) REVERT: P 511 GLU cc_start: 0.7813 (mm-30) cc_final: 0.7378 (mm-30) REVERT: P 548 LYS cc_start: 0.8232 (OUTLIER) cc_final: 0.7988 (mtmt) REVERT: P 568 GLU cc_start: 0.8371 (mp0) cc_final: 0.7322 (mp0) REVERT: P 581 ARG cc_start: 0.8106 (mpp80) cc_final: 0.7772 (mtp85) REVERT: P 610 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7770 (mm-30) REVERT: P 615 GLU cc_start: 0.7567 (pt0) cc_final: 0.7357 (pt0) REVERT: P 630 VAL cc_start: 0.8709 (OUTLIER) cc_final: 0.8388 (t) REVERT: P 655 GLU cc_start: 0.8101 (tt0) cc_final: 0.7867 (tt0) REVERT: P 663 ASP cc_start: 0.7733 (m-30) cc_final: 0.7256 (m-30) REVERT: P 729 LEU cc_start: 0.8296 (tp) cc_final: 0.7936 (tt) REVERT: P 735 LYS cc_start: 0.8444 (mttt) cc_final: 0.8141 (tppp) REVERT: P 748 LYS cc_start: 0.8208 (tmtt) cc_final: 0.7869 (ttpp) REVERT: P 758 MET cc_start: 0.7102 (tpp) cc_final: 0.6779 (tpp) REVERT: Q 88 GLN cc_start: 0.8132 (mt0) cc_final: 0.7752 (mt0) REVERT: Q 128 ILE cc_start: 0.8102 (tp) cc_final: 0.7768 (tp) REVERT: Q 159 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8632 (mp) REVERT: Q 179 GLN cc_start: 0.8286 (tp-100) cc_final: 0.7902 (tp-100) REVERT: Q 192 LYS cc_start: 0.8550 (mttt) cc_final: 0.8329 (mttt) REVERT: Q 195 ASN cc_start: 0.8015 (t0) cc_final: 0.7711 (t0) REVERT: Q 198 GLN cc_start: 0.8111 (tt0) cc_final: 0.7871 (tt0) REVERT: Q 207 ASN cc_start: 0.8099 (OUTLIER) cc_final: 0.7818 (t0) REVERT: Q 208 LYS cc_start: 0.8490 (mmmt) cc_final: 0.8221 (ttmm) REVERT: Q 236 SER cc_start: 0.8463 (OUTLIER) cc_final: 0.8084 (p) REVERT: Q 237 LEU cc_start: 0.8496 (OUTLIER) cc_final: 0.8268 (mt) REVERT: Q 258 MET cc_start: 0.8234 (mmp) cc_final: 0.8026 (mmm) REVERT: Q 321 ARG cc_start: 0.8427 (ttm110) cc_final: 0.8115 (ttm110) REVERT: Q 346 VAL cc_start: 0.8616 (m) cc_final: 0.8408 (p) REVERT: Q 377 GLU cc_start: 0.8546 (mm-30) cc_final: 0.7988 (mm-30) REVERT: Q 423 LYS cc_start: 0.8201 (tptt) cc_final: 0.7758 (tptp) REVERT: Q 427 ASP cc_start: 0.7716 (m-30) cc_final: 0.7430 (m-30) REVERT: Q 430 GLU cc_start: 0.7929 (tm-30) cc_final: 0.7572 (tm-30) REVERT: Q 500 ASP cc_start: 0.8122 (m-30) cc_final: 0.7882 (m-30) REVERT: Q 518 MET cc_start: 0.7762 (mmm) cc_final: 0.7498 (tpp) REVERT: Y 56 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8724 (tt) REVERT: Y 92 GLU cc_start: 0.7587 (pt0) cc_final: 0.7280 (pt0) REVERT: Y 95 ASN cc_start: 0.7690 (m-40) cc_final: 0.7465 (m-40) REVERT: Y 100 TYR cc_start: 0.6868 (m-80) cc_final: 0.6535 (m-80) REVERT: Y 144 GLU cc_start: 0.7738 (tm-30) cc_final: 0.7245 (tm-30) REVERT: Y 148 MET cc_start: 0.6992 (ptm) cc_final: 0.6758 (ptm) REVERT: Y 313 TYR cc_start: 0.8533 (t80) cc_final: 0.8136 (t80) REVERT: Y 320 ARG cc_start: 0.8453 (mtm-85) cc_final: 0.8197 (mtm180) REVERT: Y 336 ASP cc_start: 0.8312 (t70) cc_final: 0.7761 (t0) REVERT: Y 350 PHE cc_start: 0.8713 (t80) cc_final: 0.8475 (t80) REVERT: Y 418 LEU cc_start: 0.8172 (mm) cc_final: 0.7795 (mt) REVERT: Y 445 THR cc_start: 0.8602 (m) cc_final: 0.8318 (m) REVERT: Y 447 LEU cc_start: 0.6749 (mt) cc_final: 0.6464 (mt) REVERT: Y 484 GLU cc_start: 0.7985 (tp30) cc_final: 0.7782 (tp30) REVERT: Y 517 ASP cc_start: 0.7738 (m-30) cc_final: 0.7453 (m-30) REVERT: Y 527 GLU cc_start: 0.7363 (mp0) cc_final: 0.6818 (mp0) REVERT: Y 529 MET cc_start: 0.7641 (mmm) cc_final: 0.6993 (mtm) REVERT: Y 531 GLN cc_start: 0.8082 (mm-40) cc_final: 0.7319 (mm110) REVERT: U 30 ARG cc_start: 0.7750 (ptp-110) cc_final: 0.7495 (ptp-110) REVERT: U 87 TYR cc_start: 0.8214 (t80) cc_final: 0.7743 (t80) REVERT: U 95 ASP cc_start: 0.8004 (m-30) cc_final: 0.7733 (m-30) REVERT: U 107 HIS cc_start: 0.8278 (t-90) cc_final: 0.8032 (t70) REVERT: U 130 LYS cc_start: 0.8549 (ttpp) cc_final: 0.8286 (ttpp) REVERT: U 252 GLN cc_start: 0.8269 (tp40) cc_final: 0.7764 (tp-100) REVERT: U 253 ASN cc_start: 0.8493 (t0) cc_final: 0.8197 (t0) REVERT: U 256 ASP cc_start: 0.7531 (m-30) cc_final: 0.7266 (m-30) REVERT: U 288 GLU cc_start: 0.7803 (tm-30) cc_final: 0.7314 (tm-30) REVERT: U 332 GLU cc_start: 0.7947 (mp0) cc_final: 0.7698 (mp0) REVERT: U 371 MET cc_start: 0.8696 (ttm) cc_final: 0.8453 (ttt) REVERT: U 374 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7970 (OUTLIER) REVERT: U 407 GLN cc_start: 0.8413 (mt0) cc_final: 0.8114 (mt0) REVERT: U 432 ASP cc_start: 0.7422 (t70) cc_final: 0.7045 (t70) REVERT: U 441 GLU cc_start: 0.7497 (mt-10) cc_final: 0.7260 (mt-10) REVERT: U 454 LYS cc_start: 0.8141 (mtpt) cc_final: 0.7904 (mtpt) REVERT: U 464 ASP cc_start: 0.7850 (t0) cc_final: 0.7335 (t0) REVERT: V 31 GLU cc_start: 0.7539 (mm-30) cc_final: 0.7315 (mm-30) REVERT: V 78 GLU cc_start: 0.7643 (tp30) cc_final: 0.7422 (tp30) REVERT: V 87 TYR cc_start: 0.8214 (t80) cc_final: 0.7795 (t80) REVERT: V 100 ASP cc_start: 0.8070 (m-30) cc_final: 0.7841 (m-30) REVERT: V 160 LYS cc_start: 0.8512 (ttmt) cc_final: 0.8217 (mtpm) REVERT: V 229 MET cc_start: 0.7710 (mtt) cc_final: 0.7503 (mtt) REVERT: V 288 GLU cc_start: 0.7578 (tm-30) cc_final: 0.7328 (tm-30) REVERT: V 359 LYS cc_start: 0.8600 (OUTLIER) cc_final: 0.8299 (mtmm) REVERT: V 423 ARG cc_start: 0.8536 (ttm110) cc_final: 0.8056 (mtm-85) REVERT: V 441 GLU cc_start: 0.7853 (mm-30) cc_final: 0.7639 (mm-30) REVERT: V 451 GLU cc_start: 0.7986 (mp0) cc_final: 0.7549 (mp0) REVERT: V 485 GLN cc_start: 0.7815 (mp10) cc_final: 0.7610 (mp10) REVERT: V 488 GLN cc_start: 0.7110 (mt0) cc_final: 0.6780 (mt0) REVERT: R 158 GLN cc_start: 0.8363 (OUTLIER) cc_final: 0.8109 (mt0) REVERT: Z 36 ASN cc_start: 0.7289 (p0) cc_final: 0.6868 (p0) REVERT: Z 39 ASP cc_start: 0.7297 (m-30) cc_final: 0.7068 (m-30) REVERT: Z 49 LEU cc_start: 0.8221 (OUTLIER) cc_final: 0.7866 (pp) REVERT: Z 63 MET cc_start: 0.7710 (mmp) cc_final: 0.7259 (mmm) REVERT: Z 82 TYR cc_start: 0.8406 (m-10) cc_final: 0.8150 (m-10) REVERT: Z 85 ASP cc_start: 0.7609 (p0) cc_final: 0.7214 (p0) REVERT: Z 105 GLN cc_start: 0.8360 (tm-30) cc_final: 0.8107 (tp40) REVERT: Z 201 LEU cc_start: 0.8141 (pt) cc_final: 0.7914 (pt) REVERT: Z 209 LEU cc_start: 0.8581 (mt) cc_final: 0.8375 (mt) REVERT: Z 253 ARG cc_start: 0.8052 (ptp-110) cc_final: 0.7766 (ptp90) REVERT: Z 364 LYS cc_start: 0.7863 (tptt) cc_final: 0.7421 (tptp) outliers start: 287 outliers final: 129 residues processed: 2174 average time/residue: 1.4665 time to fit residues: 4153.2839 Evaluate side-chains 2152 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 155 poor density : 1997 time to evaluate : 5.606 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 27 SER Chi-restraints excluded: chain L residue 79 ILE Chi-restraints excluded: chain L residue 136 MET Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 72 GLU Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 223 LEU 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 766 LEU Chi-restraints excluded: chain A residue 942 ARG Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1070 LEU Chi-restraints excluded: chain A residue 1108 THR Chi-restraints excluded: chain A residue 1122 SER Chi-restraints excluded: chain A residue 1354 GLU Chi-restraints excluded: chain A residue 1402 GLU Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1677 LEU Chi-restraints excluded: chain A residue 1688 LYS Chi-restraints excluded: chain A residue 1723 VAL Chi-restraints excluded: chain A residue 1779 VAL Chi-restraints excluded: chain A residue 1842 SER Chi-restraints excluded: chain A residue 1926 ARG Chi-restraints excluded: chain N residue 137 ARG Chi-restraints excluded: chain N residue 303 VAL Chi-restraints excluded: chain N residue 329 GLN Chi-restraints excluded: chain N residue 478 GLU Chi-restraints excluded: chain N residue 504 LEU Chi-restraints excluded: chain N residue 559 VAL Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 175 ILE Chi-restraints excluded: chain I residue 206 LEU Chi-restraints excluded: chain I residue 305 MET Chi-restraints excluded: chain I residue 326 THR Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 425 MET Chi-restraints excluded: chain I residue 440 MET Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 561 ARG Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 638 CYS Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 651 VAL Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain I residue 732 CYS Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 60 LEU Chi-restraints excluded: chain O residue 118 SER Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 363 HIS Chi-restraints excluded: chain O residue 369 VAL Chi-restraints excluded: chain O residue 408 LEU Chi-restraints excluded: chain O residue 444 MET Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 510 CYS Chi-restraints excluded: chain O residue 518 ARG Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 648 ILE Chi-restraints excluded: chain O residue 672 VAL Chi-restraints excluded: chain O residue 687 LEU Chi-restraints excluded: chain O residue 694 LEU Chi-restraints excluded: chain O residue 736 LEU Chi-restraints excluded: chain S residue 323 THR Chi-restraints excluded: chain S residue 406 CYS Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 45 GLN Chi-restraints excluded: chain K residue 67 LYS Chi-restraints excluded: chain K residue 129 LYS Chi-restraints excluded: chain K residue 177 THR Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 236 SER Chi-restraints excluded: chain K residue 246 ASP Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 410 VAL Chi-restraints excluded: chain K residue 414 GLN Chi-restraints excluded: chain M residue 53 GLN Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain J residue 16 LEU Chi-restraints excluded: chain J residue 38 GLU Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 584 ASP Chi-restraints excluded: chain J residue 644 ILE Chi-restraints excluded: chain J residue 662 LEU Chi-restraints excluded: chain J residue 689 LEU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 548 LYS Chi-restraints excluded: chain P residue 630 VAL Chi-restraints excluded: chain P residue 721 SER Chi-restraints excluded: chain P residue 726 LEU Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 34 ARG Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 207 ASN Chi-restraints excluded: chain Q residue 236 SER Chi-restraints excluded: chain Q residue 237 LEU Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 338 ILE Chi-restraints excluded: chain Q residue 411 VAL Chi-restraints excluded: chain Q residue 420 THR Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 359 LEU Chi-restraints excluded: chain Y residue 384 ARG Chi-restraints excluded: chain Y residue 389 VAL Chi-restraints excluded: chain Y residue 463 THR Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 129 LYS Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 376 MET Chi-restraints excluded: chain V residue 32 ILE 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 313 LYS Chi-restraints excluded: chain V residue 352 LEU Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 381 THR Chi-restraints excluded: chain V residue 408 THR Chi-restraints excluded: chain V residue 418 CYS Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 158 GLN Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 316 VAL Chi-restraints excluded: chain R residue 328 LEU Chi-restraints excluded: chain R residue 405 LEU Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 34 CYS Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 331 LEU Chi-restraints excluded: chain Z residue 447 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 763 optimal weight: 0.6980 chunk 580 optimal weight: 1.9990 chunk 400 optimal weight: 0.9990 chunk 85 optimal weight: 6.9990 chunk 368 optimal weight: 0.4980 chunk 518 optimal weight: 0.7980 chunk 775 optimal weight: 50.0000 chunk 820 optimal weight: 4.9990 chunk 404 optimal weight: 3.9990 chunk 734 optimal weight: 1.9990 chunk 221 optimal weight: 3.9990 overall best weight: 0.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 18 GLN A 671 ASN A 718 ASN A1042 GLN A1182 ASN A1827 GLN N 97 GLN N 186 GLN ** I 604 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 668 GLN I 676 ASN ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 179 GLN K 213 ASN K 470 GLN M 66 HIS H 101 GLN J 145 ASN J 599 ASN Q 207 ASN ** Y 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 78 GLN ** Y 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 105 GLN Y 106 GLN ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 367 GLN Y 431 ASN Y 506 GLN ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 163 GLN U 249 GLN U 321 HIS U 346 GLN U 395 ASN U 427 GLN U 448 GLN V 211 ASN V 292 GLN ** V 390 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 287 ASN ** Z 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7672 moved from start: 0.2368 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 68051 Z= 0.245 Angle : 0.581 15.671 92383 Z= 0.293 Chirality : 0.041 0.183 10508 Planarity : 0.004 0.054 11784 Dihedral : 4.212 58.618 9305 Min Nonbonded Distance : 2.470 Molprobity Statistics. All-atom Clashscore : 8.71 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.11 % Favored : 96.87 % Rotamer: Outliers : 4.54 % Allowed : 23.14 % Favored : 72.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: 1.26 (0.09), residues: 8472 helix: 1.72 (0.07), residues: 5547 sheet: -0.24 (0.21), residues: 568 loop : -1.00 (0.13), residues: 2357 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP N 232 HIS 0.012 0.001 HIS U 321 PHE 0.021 0.001 PHE I 707 TYR 0.025 0.001 TYR A 259 ARG 0.010 0.001 ARG I 12 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2338 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 314 poor density : 2024 time to evaluate : 6.755 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 46 ARG cc_start: 0.8451 (mmm160) cc_final: 0.8165 (mmm160) REVERT: L 88 SER cc_start: 0.8579 (t) cc_final: 0.8245 (t) REVERT: L 97 ARG cc_start: 0.8633 (mtt90) cc_final: 0.8082 (mtt180) REVERT: L 133 ARG cc_start: 0.8309 (mtp180) cc_final: 0.8106 (mtp180) REVERT: A 11 MET cc_start: 0.6588 (tpp) cc_final: 0.6155 (tpt) REVERT: A 17 LEU cc_start: 0.8015 (tp) cc_final: 0.7775 (tp) REVERT: A 48 LEU cc_start: 0.8519 (mp) cc_final: 0.8305 (mt) REVERT: A 72 GLU cc_start: 0.7474 (OUTLIER) cc_final: 0.6984 (tt0) REVERT: A 82 GLU cc_start: 0.7160 (mm-30) cc_final: 0.6919 (mm-30) REVERT: A 107 LYS cc_start: 0.8434 (tttt) cc_final: 0.8152 (ttpp) REVERT: A 223 LEU cc_start: 0.7686 (OUTLIER) cc_final: 0.7354 (tt) REVERT: A 264 ASN cc_start: 0.7917 (m-40) cc_final: 0.7596 (m-40) REVERT: A 272 ARG cc_start: 0.8279 (ptt90) cc_final: 0.8061 (ptt90) REVERT: A 415 GLU cc_start: 0.7679 (tt0) cc_final: 0.7336 (pt0) REVERT: A 455 VAL cc_start: 0.8751 (p) cc_final: 0.8505 (p) REVERT: A 459 GLU cc_start: 0.7503 (pp20) cc_final: 0.6926 (pp20) REVERT: A 508 LYS cc_start: 0.8302 (ttpt) cc_final: 0.7968 (tttt) REVERT: A 598 GLU cc_start: 0.7215 (tp30) cc_final: 0.6867 (tp30) REVERT: A 710 LEU cc_start: 0.8698 (OUTLIER) cc_final: 0.8485 (tt) REVERT: A 712 ASN cc_start: 0.8134 (m110) cc_final: 0.7872 (m110) REVERT: A 719 VAL cc_start: 0.8767 (p) cc_final: 0.8506 (t) REVERT: A 784 CYS cc_start: 0.7726 (t) cc_final: 0.7348 (t) REVERT: A 788 GLU cc_start: 0.7363 (mp0) cc_final: 0.7038 (mp0) REVERT: A 809 ASP cc_start: 0.6945 (m-30) cc_final: 0.6674 (m-30) REVERT: A 857 MET cc_start: 0.7616 (tpt) cc_final: 0.7364 (tpt) REVERT: A 940 THR cc_start: 0.8899 (p) cc_final: 0.8657 (m) REVERT: A 1061 GLU cc_start: 0.7089 (OUTLIER) cc_final: 0.6779 (pp20) REVERT: A 1070 LEU cc_start: 0.8299 (OUTLIER) cc_final: 0.7912 (tp) REVERT: A 1108 THR cc_start: 0.8708 (OUTLIER) cc_final: 0.8402 (p) REVERT: A 1221 ASP cc_start: 0.7683 (t70) cc_final: 0.7472 (t0) REVERT: A 1286 GLU cc_start: 0.7130 (mm-30) cc_final: 0.6706 (mm-30) REVERT: A 1312 ASN cc_start: 0.7534 (m-40) cc_final: 0.7328 (m-40) REVERT: A 1314 ILE cc_start: 0.8779 (mm) cc_final: 0.8516 (mt) REVERT: A 1323 GLU cc_start: 0.8045 (tm-30) cc_final: 0.7494 (tm-30) REVERT: A 1427 ASP cc_start: 0.7833 (m-30) cc_final: 0.7481 (m-30) REVERT: A 1496 MET cc_start: 0.8416 (mtp) cc_final: 0.7981 (mtt) REVERT: A 1549 GLU cc_start: 0.7111 (mm-30) cc_final: 0.6829 (mm-30) REVERT: A 1589 TYR cc_start: 0.8215 (t80) cc_final: 0.7968 (t80) REVERT: A 1668 VAL cc_start: 0.8826 (OUTLIER) cc_final: 0.8605 (m) REVERT: A 1702 ARG cc_start: 0.8580 (mtp85) cc_final: 0.8363 (mtt180) REVERT: A 1743 SER cc_start: 0.8033 (p) cc_final: 0.7756 (t) REVERT: A 1766 GLU cc_start: 0.7578 (tm-30) cc_final: 0.6904 (tm-30) REVERT: A 1798 ARG cc_start: 0.8054 (mtp85) cc_final: 0.7548 (mtp85) REVERT: A 1803 ARG cc_start: 0.7937 (OUTLIER) cc_final: 0.7625 (mpp80) REVERT: A 1853 ASP cc_start: 0.7443 (m-30) cc_final: 0.7193 (m-30) REVERT: A 1858 GLN cc_start: 0.7948 (tm-30) cc_final: 0.7629 (tm-30) REVERT: A 1868 VAL cc_start: 0.8729 (p) cc_final: 0.8528 (t) REVERT: N 82 ASP cc_start: 0.7596 (t0) cc_final: 0.7338 (t0) REVERT: N 97 GLN cc_start: 0.7318 (OUTLIER) cc_final: 0.7098 (mp10) REVERT: N 121 ARG cc_start: 0.8031 (mmt90) cc_final: 0.7775 (mmt90) REVERT: N 130 GLU cc_start: 0.7467 (tp30) cc_final: 0.7141 (tp30) REVERT: N 274 GLU cc_start: 0.8003 (tm-30) cc_final: 0.7727 (tm-30) REVERT: N 322 ARG cc_start: 0.7830 (ttm110) cc_final: 0.7622 (ttm-80) REVERT: N 325 ARG cc_start: 0.8033 (ttm-80) cc_final: 0.7703 (ttp80) REVERT: N 342 GLU cc_start: 0.7969 (tm-30) cc_final: 0.7705 (tm-30) REVERT: N 411 ASP cc_start: 0.7541 (p0) cc_final: 0.7041 (p0) REVERT: N 479 ASP cc_start: 0.8099 (t0) cc_final: 0.7718 (t0) REVERT: N 514 LEU cc_start: 0.7647 (tt) cc_final: 0.7380 (tm) REVERT: N 525 ASP cc_start: 0.7246 (t70) cc_final: 0.6994 (t0) REVERT: N 545 LEU cc_start: 0.8420 (tp) cc_final: 0.8174 (tt) REVERT: N 547 LEU cc_start: 0.5976 (OUTLIER) cc_final: 0.5768 (tm) REVERT: I 16 GLU cc_start: 0.7574 (tt0) cc_final: 0.7325 (tt0) REVERT: I 18 GLN cc_start: 0.6997 (tm-30) cc_final: 0.6392 (tm-30) REVERT: I 27 VAL cc_start: 0.8961 (p) cc_final: 0.8627 (t) REVERT: I 87 THR cc_start: 0.8007 (OUTLIER) cc_final: 0.7562 (p) REVERT: I 103 SER cc_start: 0.8451 (t) cc_final: 0.8178 (p) REVERT: I 117 GLU cc_start: 0.7739 (tt0) cc_final: 0.7535 (tt0) REVERT: I 213 ASP cc_start: 0.7127 (t70) cc_final: 0.6690 (t0) REVERT: I 236 LEU cc_start: 0.8111 (mp) cc_final: 0.7852 (mt) REVERT: I 237 GLU cc_start: 0.7944 (pt0) cc_final: 0.7253 (pm20) REVERT: I 240 LEU cc_start: 0.7391 (mp) cc_final: 0.7162 (mt) REVERT: I 283 MET cc_start: 0.7060 (tpp) cc_final: 0.6789 (tpt) REVERT: I 289 LYS cc_start: 0.7926 (mmpt) cc_final: 0.7669 (mmmm) REVERT: I 303 GLU cc_start: 0.7431 (mt-10) cc_final: 0.7156 (tt0) REVERT: I 415 LYS cc_start: 0.8545 (ttmm) cc_final: 0.8325 (ttpp) REVERT: I 420 TRP cc_start: 0.8499 (t60) cc_final: 0.8200 (t60) REVERT: I 422 TYR cc_start: 0.8043 (t80) cc_final: 0.7802 (t80) REVERT: I 425 MET cc_start: 0.7726 (OUTLIER) cc_final: 0.7309 (mtt) REVERT: I 498 TYR cc_start: 0.8261 (m-80) cc_final: 0.7915 (m-80) REVERT: I 531 ASN cc_start: 0.8462 (t0) cc_final: 0.8260 (t0) REVERT: I 535 GLN cc_start: 0.8155 (tt0) cc_final: 0.7867 (tt0) REVERT: I 583 LEU cc_start: 0.8311 (OUTLIER) cc_final: 0.8059 (mm) REVERT: I 597 LYS cc_start: 0.7060 (tppp) cc_final: 0.6832 (tppp) REVERT: I 647 GLU cc_start: 0.7669 (tp30) cc_final: 0.6649 (tp30) REVERT: I 666 LEU cc_start: 0.8349 (tp) cc_final: 0.8014 (tt) REVERT: I 685 PHE cc_start: 0.7463 (t80) cc_final: 0.7102 (t80) REVERT: I 690 SER cc_start: 0.8419 (m) cc_final: 0.7939 (p) REVERT: I 709 LYS cc_start: 0.8187 (ttpt) cc_final: 0.7902 (ttpt) REVERT: I 745 GLU cc_start: 0.7591 (mt-10) cc_final: 0.7270 (mt-10) REVERT: O 60 LEU cc_start: 0.7924 (OUTLIER) cc_final: 0.7700 (mp) REVERT: O 102 GLU cc_start: 0.7605 (mt-10) cc_final: 0.7296 (mp0) REVERT: O 117 ASP cc_start: 0.7708 (t0) cc_final: 0.7472 (t0) REVERT: O 252 GLU cc_start: 0.7919 (mp0) cc_final: 0.7587 (mp0) REVERT: O 326 GLU cc_start: 0.7628 (pt0) cc_final: 0.7413 (pt0) REVERT: O 334 SER cc_start: 0.7918 (m) cc_final: 0.7491 (t) REVERT: O 387 GLN cc_start: 0.8600 (tt0) cc_final: 0.8324 (tt0) REVERT: O 400 ASP cc_start: 0.7072 (m-30) cc_final: 0.6816 (m-30) REVERT: O 518 ARG cc_start: 0.8305 (OUTLIER) cc_final: 0.8051 (ttt180) REVERT: O 593 ARG cc_start: 0.8297 (OUTLIER) cc_final: 0.8051 (mtm180) REVERT: O 678 TYR cc_start: 0.8475 (m-10) cc_final: 0.8211 (m-80) REVERT: O 694 LEU cc_start: 0.7895 (OUTLIER) cc_final: 0.7612 (mt) REVERT: O 726 LYS cc_start: 0.8140 (mtmt) cc_final: 0.7888 (mmmm) REVERT: O 729 GLU cc_start: 0.7674 (mm-30) cc_final: 0.7472 (mm-30) REVERT: O 744 LEU cc_start: 0.8236 (mt) cc_final: 0.8020 (mp) REVERT: K 18 GLN cc_start: 0.7394 (OUTLIER) cc_final: 0.7118 (mt0) REVERT: K 27 ASP cc_start: 0.7814 (t0) cc_final: 0.7585 (t0) REVERT: K 43 LEU cc_start: 0.8792 (tp) cc_final: 0.8489 (tp) REVERT: K 64 LYS cc_start: 0.8655 (mtpt) cc_final: 0.8442 (mtpp) REVERT: K 88 GLN cc_start: 0.7106 (mm-40) cc_final: 0.6524 (tm-30) REVERT: K 91 ASP cc_start: 0.7418 (m-30) cc_final: 0.6961 (m-30) REVERT: K 94 ASP cc_start: 0.6936 (p0) cc_final: 0.6676 (p0) REVERT: K 129 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.8180 (mmmm) REVERT: K 179 GLN cc_start: 0.8189 (tp-100) cc_final: 0.7895 (mm-40) REVERT: K 208 LYS cc_start: 0.8420 (tttm) cc_final: 0.8093 (tmtp) REVERT: K 210 LYS cc_start: 0.8465 (mtmt) cc_final: 0.8065 (mtmm) REVERT: K 311 MET cc_start: 0.8369 (ptm) cc_final: 0.8051 (ttp) REVERT: K 331 LYS cc_start: 0.8087 (pttt) cc_final: 0.7857 (ptmm) REVERT: K 388 GLU cc_start: 0.7419 (pp20) cc_final: 0.7119 (pp20) REVERT: K 395 LEU cc_start: 0.8799 (mm) cc_final: 0.8565 (mt) REVERT: K 415 ASN cc_start: 0.7708 (m-40) cc_final: 0.7386 (m-40) REVERT: K 417 GLU cc_start: 0.7909 (mp0) cc_final: 0.7625 (mp0) REVERT: K 423 LYS cc_start: 0.8262 (tptp) cc_final: 0.7796 (tptp) REVERT: K 427 ASP cc_start: 0.7666 (m-30) cc_final: 0.7275 (m-30) REVERT: W 15 ASP cc_start: 0.7857 (m-30) cc_final: 0.7626 (m-30) REVERT: W 18 GLU cc_start: 0.7091 (OUTLIER) cc_final: 0.6866 (mt-10) REVERT: H 86 VAL cc_start: 0.8704 (p) cc_final: 0.8373 (t) REVERT: H 92 ASP cc_start: 0.7625 (t0) cc_final: 0.7370 (t0) REVERT: J 6 GLU cc_start: 0.7552 (pm20) cc_final: 0.7325 (mp0) REVERT: J 16 LEU cc_start: 0.7596 (OUTLIER) cc_final: 0.7300 (mt) REVERT: J 60 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.8282 (tt) REVERT: J 136 GLU cc_start: 0.6866 (mm-30) cc_final: 0.6523 (mm-30) REVERT: J 153 GLU cc_start: 0.7659 (tt0) cc_final: 0.7458 (tt0) REVERT: J 474 LEU cc_start: 0.8516 (tp) cc_final: 0.8264 (tt) REVERT: J 494 HIS cc_start: 0.8168 (OUTLIER) cc_final: 0.7678 (p90) REVERT: J 610 GLU cc_start: 0.7398 (tp30) cc_final: 0.7172 (mm-30) REVERT: J 659 GLN cc_start: 0.7484 (tp40) cc_final: 0.7206 (mm-40) REVERT: P 62 LYS cc_start: 0.8215 (mmmm) cc_final: 0.7910 (mmmt) REVERT: P 89 GLU cc_start: 0.7631 (tm-30) cc_final: 0.7199 (tm-30) REVERT: P 117 THR cc_start: 0.8843 (OUTLIER) cc_final: 0.8603 (p) REVERT: P 127 LYS cc_start: 0.8473 (mtpp) cc_final: 0.8259 (mtpp) REVERT: P 129 ASP cc_start: 0.7329 (t70) cc_final: 0.6983 (t0) REVERT: P 463 MET cc_start: 0.8504 (tpp) cc_final: 0.8171 (mmm) REVERT: P 468 GLU cc_start: 0.7733 (mp0) cc_final: 0.7461 (mp0) REVERT: P 507 ARG cc_start: 0.8214 (ttt-90) cc_final: 0.7916 (ttt-90) REVERT: P 511 GLU cc_start: 0.7817 (mm-30) cc_final: 0.7466 (mm-30) REVERT: P 520 ARG cc_start: 0.8306 (ttm-80) cc_final: 0.8076 (ttm-80) REVERT: P 548 LYS cc_start: 0.8221 (OUTLIER) cc_final: 0.7983 (mtmt) REVERT: P 568 GLU cc_start: 0.8301 (mp0) cc_final: 0.7665 (mp0) REVERT: P 581 ARG cc_start: 0.8088 (mpp80) cc_final: 0.7746 (mtp85) REVERT: P 610 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7697 (mm-30) REVERT: P 630 VAL cc_start: 0.8721 (OUTLIER) cc_final: 0.8419 (t) REVERT: P 655 GLU cc_start: 0.8097 (tt0) cc_final: 0.7858 (tt0) REVERT: P 656 MET cc_start: 0.8335 (tmt) cc_final: 0.8135 (ttt) REVERT: P 660 LYS cc_start: 0.8741 (OUTLIER) cc_final: 0.8503 (tmtt) REVERT: P 663 ASP cc_start: 0.7736 (m-30) cc_final: 0.7257 (m-30) REVERT: P 730 LYS cc_start: 0.8304 (tttp) cc_final: 0.8099 (ttmp) REVERT: P 735 LYS cc_start: 0.8435 (mttt) cc_final: 0.8141 (tppp) REVERT: P 748 LYS cc_start: 0.8207 (tmtt) cc_final: 0.7866 (ttpp) REVERT: Q 128 ILE cc_start: 0.8177 (tp) cc_final: 0.7876 (tp) REVERT: Q 129 LYS cc_start: 0.8319 (mmmm) cc_final: 0.8096 (mmmm) REVERT: Q 159 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8659 (mp) REVERT: Q 195 ASN cc_start: 0.8025 (t0) cc_final: 0.7696 (t0) REVERT: Q 207 ASN cc_start: 0.8013 (OUTLIER) cc_final: 0.7791 (t0) REVERT: Q 208 LYS cc_start: 0.8507 (mmmt) cc_final: 0.8285 (ttmm) REVERT: Q 236 SER cc_start: 0.8528 (t) cc_final: 0.8094 (p) REVERT: Q 321 ARG cc_start: 0.8430 (ttm110) cc_final: 0.8130 (ttm110) REVERT: Q 346 VAL cc_start: 0.8609 (m) cc_final: 0.8398 (p) REVERT: Q 377 GLU cc_start: 0.8502 (mm-30) cc_final: 0.8067 (mm-30) REVERT: Q 384 SER cc_start: 0.8338 (m) cc_final: 0.8123 (t) REVERT: Q 405 MET cc_start: 0.8408 (mtt) cc_final: 0.8191 (mtp) REVERT: Q 423 LYS cc_start: 0.8196 (tptt) cc_final: 0.7463 (tptp) REVERT: Q 427 ASP cc_start: 0.7737 (m-30) cc_final: 0.7384 (m-30) REVERT: Q 430 GLU cc_start: 0.7919 (tm-30) cc_final: 0.7598 (tm-30) REVERT: Q 500 ASP cc_start: 0.8102 (m-30) cc_final: 0.7884 (m-30) REVERT: Q 518 MET cc_start: 0.7764 (mmm) cc_final: 0.7554 (tpp) REVERT: Y 56 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8753 (tt) REVERT: Y 92 GLU cc_start: 0.7533 (pt0) cc_final: 0.7226 (pt0) REVERT: Y 95 ASN cc_start: 0.7719 (m-40) cc_final: 0.7507 (m-40) REVERT: Y 100 TYR cc_start: 0.6986 (m-80) cc_final: 0.6621 (m-80) REVERT: Y 144 GLU cc_start: 0.7706 (tm-30) cc_final: 0.6892 (tm-30) REVERT: Y 197 ARG cc_start: 0.7755 (ptt90) cc_final: 0.7547 (ptt90) REVERT: Y 313 TYR cc_start: 0.8539 (t80) cc_final: 0.8199 (t80) REVERT: Y 336 ASP cc_start: 0.8278 (t70) cc_final: 0.7839 (t0) REVERT: Y 350 PHE cc_start: 0.8704 (t80) cc_final: 0.8413 (t80) REVERT: Y 355 TYR cc_start: 0.7959 (m-80) cc_final: 0.7563 (m-80) REVERT: Y 418 LEU cc_start: 0.8174 (mm) cc_final: 0.7766 (mt) REVERT: Y 445 THR cc_start: 0.8593 (m) cc_final: 0.8321 (m) REVERT: Y 484 GLU cc_start: 0.8009 (tp30) cc_final: 0.7796 (tp30) REVERT: Y 517 ASP cc_start: 0.7760 (m-30) cc_final: 0.7467 (m-30) REVERT: Y 529 MET cc_start: 0.7604 (OUTLIER) cc_final: 0.7182 (mtm) REVERT: Y 531 GLN cc_start: 0.8037 (mm-40) cc_final: 0.7226 (mm110) REVERT: U 30 ARG cc_start: 0.7707 (ptp-110) cc_final: 0.7446 (ptp-110) REVERT: U 87 TYR cc_start: 0.8226 (t80) cc_final: 0.7726 (t80) REVERT: U 95 ASP cc_start: 0.7995 (m-30) cc_final: 0.7739 (m-30) REVERT: U 107 HIS cc_start: 0.8270 (t-90) cc_final: 0.7978 (t70) REVERT: U 252 GLN cc_start: 0.8286 (tp40) cc_final: 0.7755 (tp-100) REVERT: U 253 ASN cc_start: 0.8479 (t0) cc_final: 0.8174 (t0) REVERT: U 256 ASP cc_start: 0.7574 (m-30) cc_final: 0.7292 (m-30) REVERT: U 262 SER cc_start: 0.7688 (t) cc_final: 0.7457 (t) REVERT: U 288 GLU cc_start: 0.7790 (tm-30) cc_final: 0.7296 (tm-30) REVERT: U 332 GLU cc_start: 0.7936 (mp0) cc_final: 0.7708 (mp0) REVERT: U 371 MET cc_start: 0.8681 (ttm) cc_final: 0.8433 (ttm) REVERT: U 374 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7992 (OUTLIER) REVERT: U 408 THR cc_start: 0.8464 (t) cc_final: 0.8150 (p) REVERT: U 432 ASP cc_start: 0.7460 (t70) cc_final: 0.6972 (t70) REVERT: U 445 LYS cc_start: 0.8229 (OUTLIER) cc_final: 0.7985 (mtmm) REVERT: U 454 LYS cc_start: 0.8148 (mtpt) cc_final: 0.7913 (mtpt) REVERT: U 464 ASP cc_start: 0.7689 (t0) cc_final: 0.7406 (t0) REVERT: U 490 TYR cc_start: 0.7636 (t80) cc_final: 0.7308 (t80) REVERT: V 31 GLU cc_start: 0.7533 (mm-30) cc_final: 0.7280 (mm-30) REVERT: V 87 TYR cc_start: 0.8183 (t80) cc_final: 0.7722 (t80) REVERT: V 100 ASP cc_start: 0.8101 (m-30) cc_final: 0.7863 (m-30) REVERT: V 128 LYS cc_start: 0.8669 (ttmm) cc_final: 0.8426 (ttmm) REVERT: V 160 LYS cc_start: 0.8520 (ttmt) cc_final: 0.8223 (mtpm) REVERT: V 325 GLU cc_start: 0.7064 (tp30) cc_final: 0.6836 (tp30) REVERT: V 359 LYS cc_start: 0.8591 (OUTLIER) cc_final: 0.8283 (mtmm) REVERT: V 423 ARG cc_start: 0.8549 (ttm110) cc_final: 0.8038 (mtm-85) REVERT: V 441 GLU cc_start: 0.7877 (mm-30) cc_final: 0.7642 (mm-30) REVERT: V 451 GLU cc_start: 0.7965 (mp0) cc_final: 0.7585 (mp0) REVERT: V 488 GLN cc_start: 0.7126 (mt0) cc_final: 0.6782 (mt0) REVERT: R 158 GLN cc_start: 0.8343 (OUTLIER) cc_final: 0.8053 (mt0) REVERT: Z 36 ASN cc_start: 0.7322 (p0) cc_final: 0.6815 (p0) REVERT: Z 49 LEU cc_start: 0.8223 (OUTLIER) cc_final: 0.7844 (pp) REVERT: Z 63 MET cc_start: 0.7742 (mmp) cc_final: 0.7424 (mmm) REVERT: Z 82 TYR cc_start: 0.8406 (m-10) cc_final: 0.8140 (m-10) REVERT: Z 85 ASP cc_start: 0.7611 (p0) cc_final: 0.7195 (p0) REVERT: Z 105 GLN cc_start: 0.8394 (tm-30) cc_final: 0.8154 (tp40) REVERT: Z 107 LYS cc_start: 0.8668 (OUTLIER) cc_final: 0.8130 (ttmm) REVERT: Z 198 GLN cc_start: 0.8135 (tp40) cc_final: 0.7767 (mm110) REVERT: Z 253 ARG cc_start: 0.8020 (ptp-110) cc_final: 0.7743 (ptp90) REVERT: Z 364 LYS cc_start: 0.7909 (tptt) cc_final: 0.7557 (tptp) outliers start: 314 outliers final: 155 residues processed: 2154 average time/residue: 1.4522 time to fit residues: 4106.0688 Evaluate side-chains 2150 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 190 poor density : 1960 time to evaluate : 5.592 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 27 SER Chi-restraints excluded: chain L residue 136 MET Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 29 LYS Chi-restraints excluded: chain A residue 72 GLU Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 223 LEU 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 604 MET Chi-restraints excluded: chain A residue 710 LEU Chi-restraints excluded: chain A residue 838 THR Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 894 GLN Chi-restraints excluded: chain A residue 934 MET Chi-restraints excluded: chain A residue 942 ARG Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1061 GLU Chi-restraints excluded: chain A residue 1070 LEU Chi-restraints excluded: chain A residue 1108 THR Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1351 GLN Chi-restraints excluded: chain A residue 1354 GLU Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1652 MET Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1685 GLN Chi-restraints excluded: chain A residue 1688 LYS Chi-restraints excluded: chain A residue 1803 ARG Chi-restraints excluded: chain A residue 1842 SER Chi-restraints excluded: chain A residue 1926 ARG Chi-restraints excluded: chain N residue 97 GLN Chi-restraints excluded: chain N residue 242 GLN Chi-restraints excluded: chain N residue 303 VAL Chi-restraints excluded: chain N residue 329 GLN Chi-restraints excluded: chain N residue 547 LEU Chi-restraints excluded: chain N residue 559 VAL Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 97 LYS Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 161 SER Chi-restraints excluded: chain I residue 206 LEU Chi-restraints excluded: chain I residue 269 LEU Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 298 THR Chi-restraints excluded: chain I residue 305 MET Chi-restraints excluded: chain I residue 326 THR Chi-restraints excluded: chain I residue 379 LEU Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 425 MET Chi-restraints excluded: chain I residue 486 LEU Chi-restraints excluded: chain I residue 528 ARG Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 560 THR Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 587 LEU Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 638 CYS Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 651 VAL Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 60 LEU Chi-restraints excluded: chain O residue 118 SER Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 359 VAL Chi-restraints excluded: chain O residue 363 HIS 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 415 SER Chi-restraints excluded: chain O residue 444 MET Chi-restraints excluded: chain O residue 458 VAL Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 518 ARG 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 672 VAL Chi-restraints excluded: chain O residue 694 LEU Chi-restraints excluded: chain O residue 736 LEU Chi-restraints excluded: chain O residue 738 ARG Chi-restraints excluded: chain S residue 323 THR Chi-restraints excluded: chain S residue 406 CYS Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 18 GLN Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 67 LYS Chi-restraints excluded: chain K residue 129 LYS Chi-restraints excluded: chain K residue 177 THR Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 231 LEU Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 397 ILE Chi-restraints excluded: chain K residue 400 GLU Chi-restraints excluded: chain K residue 414 GLN Chi-restraints excluded: chain K residue 548 ASP Chi-restraints excluded: chain W residue 18 GLU Chi-restraints excluded: chain M residue 53 GLN Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain J residue 16 LEU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 482 LYS Chi-restraints excluded: chain J residue 494 HIS Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 584 ASP Chi-restraints excluded: chain J residue 613 LEU Chi-restraints excluded: chain J residue 644 ILE Chi-restraints excluded: chain J residue 662 LEU Chi-restraints excluded: chain J residue 689 LEU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain J residue 779 ILE Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 493 SER Chi-restraints excluded: chain P residue 528 ILE Chi-restraints excluded: chain P residue 548 LYS Chi-restraints excluded: chain P residue 630 VAL Chi-restraints excluded: chain P residue 660 LYS Chi-restraints excluded: chain P residue 721 SER Chi-restraints excluded: chain P residue 726 LEU Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 34 ARG Chi-restraints excluded: chain Q residue 39 ASP Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 207 ASN Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 338 ILE Chi-restraints excluded: chain Q residue 411 VAL Chi-restraints excluded: chain Q residue 420 THR Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 76 LYS Chi-restraints excluded: chain Y residue 185 GLU Chi-restraints excluded: chain Y residue 359 LEU Chi-restraints excluded: chain Y residue 384 ARG Chi-restraints excluded: chain Y residue 389 VAL Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 129 LYS Chi-restraints excluded: chain U residue 197 HIS Chi-restraints excluded: chain U residue 249 GLN Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 291 LYS Chi-restraints excluded: chain U residue 376 MET Chi-restraints excluded: chain U residue 445 LYS 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 313 LYS Chi-restraints excluded: chain V residue 352 LEU Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 381 THR Chi-restraints excluded: chain V residue 408 THR Chi-restraints excluded: chain V residue 418 CYS Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 158 GLN Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 316 VAL Chi-restraints excluded: chain R residue 328 LEU Chi-restraints excluded: chain R residue 352 THR Chi-restraints excluded: chain R residue 405 LEU Chi-restraints excluded: chain R residue 446 VAL Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 14 TRP Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 34 CYS Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain Z residue 107 LYS Chi-restraints excluded: chain Z residue 331 LEU Chi-restraints excluded: chain Z residue 429 MET Chi-restraints excluded: chain Z residue 447 LEU Chi-restraints excluded: chain Z residue 463 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 683 optimal weight: 1.9990 chunk 465 optimal weight: 1.9990 chunk 11 optimal weight: 0.9980 chunk 611 optimal weight: 4.9990 chunk 338 optimal weight: 0.7980 chunk 700 optimal weight: 1.9990 chunk 567 optimal weight: 0.9980 chunk 0 optimal weight: 0.7980 chunk 419 optimal weight: 0.9990 chunk 736 optimal weight: 0.9990 chunk 207 optimal weight: 0.3980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 18 GLN ** A 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 671 ASN A 718 ASN A 846 GLN A1042 GLN A1182 ASN A1827 GLN A1881 GLN N 186 GLN ** I 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 604 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 676 ASN ** O 211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 GLN K 213 ASN K 230 ASN K 241 HIS K 470 GLN M 66 HIS J 145 ASN J 599 ASN Q 88 GLN Q 174 HIS Q 198 GLN Q 207 ASN Q 383 ASN ** Y 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 78 GLN ** Y 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 106 GLN ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 367 GLN Y 506 GLN ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 543 GLN U 163 GLN U 249 GLN ** U 321 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 346 GLN U 395 ASN ** U 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 427 GLN U 448 GLN V 211 ASN R 97 ASN R 158 GLN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 287 ASN ** Z 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7666 moved from start: 0.2557 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 68051 Z= 0.217 Angle : 0.576 15.196 92383 Z= 0.290 Chirality : 0.040 0.198 10508 Planarity : 0.004 0.063 11784 Dihedral : 4.200 58.841 9305 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 8.68 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.12 % Favored : 96.86 % Rotamer: Outliers : 4.58 % Allowed : 23.67 % Favored : 71.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: 1.30 (0.09), residues: 8472 helix: 1.75 (0.07), residues: 5551 sheet: -0.18 (0.21), residues: 584 loop : -0.99 (0.13), residues: 2337 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP N 232 HIS 0.013 0.001 HIS U 321 PHE 0.021 0.001 PHE A 441 TYR 0.031 0.001 TYR Z 192 ARG 0.011 0.001 ARG A1803 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2341 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 2024 time to evaluate : 5.667 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 46 ARG cc_start: 0.8421 (mmm160) cc_final: 0.8149 (mmm160) REVERT: A 17 LEU cc_start: 0.8006 (tp) cc_final: 0.7774 (tp) REVERT: A 48 LEU cc_start: 0.8506 (mp) cc_final: 0.8298 (mt) REVERT: A 72 GLU cc_start: 0.7474 (OUTLIER) cc_final: 0.7009 (tt0) REVERT: A 82 GLU cc_start: 0.7139 (mm-30) cc_final: 0.6924 (mm-30) REVERT: A 107 LYS cc_start: 0.8379 (tttt) cc_final: 0.8118 (ttpp) REVERT: A 223 LEU cc_start: 0.7680 (OUTLIER) cc_final: 0.7336 (tt) REVERT: A 264 ASN cc_start: 0.7887 (m-40) cc_final: 0.7572 (m-40) REVERT: A 415 GLU cc_start: 0.7665 (tt0) cc_final: 0.7301 (pt0) REVERT: A 450 LEU cc_start: 0.8295 (mt) cc_final: 0.8085 (mp) REVERT: A 455 VAL cc_start: 0.8747 (p) cc_final: 0.8495 (p) REVERT: A 459 GLU cc_start: 0.7432 (pp20) cc_final: 0.6888 (pp20) REVERT: A 598 GLU cc_start: 0.7233 (tp30) cc_final: 0.6886 (tp30) REVERT: A 712 ASN cc_start: 0.8149 (m110) cc_final: 0.7869 (m110) REVERT: A 719 VAL cc_start: 0.8753 (p) cc_final: 0.8463 (t) REVERT: A 784 CYS cc_start: 0.7734 (t) cc_final: 0.6884 (m) REVERT: A 788 GLU cc_start: 0.7342 (mp0) cc_final: 0.7044 (mp0) REVERT: A 857 MET cc_start: 0.7593 (tpt) cc_final: 0.7361 (tpt) REVERT: A 940 THR cc_start: 0.8907 (p) cc_final: 0.8680 (m) REVERT: A 945 GLU cc_start: 0.7156 (OUTLIER) cc_final: 0.6501 (tp30) REVERT: A 1061 GLU cc_start: 0.7052 (OUTLIER) cc_final: 0.6744 (pp20) REVERT: A 1110 ARG cc_start: 0.8233 (mmt-90) cc_final: 0.7959 (mmp80) REVERT: A 1286 GLU cc_start: 0.7126 (mm-30) cc_final: 0.6653 (mm-30) REVERT: A 1312 ASN cc_start: 0.7537 (m-40) cc_final: 0.7309 (m-40) REVERT: A 1314 ILE cc_start: 0.8772 (mm) cc_final: 0.8536 (mt) REVERT: A 1323 GLU cc_start: 0.8032 (tm-30) cc_final: 0.7686 (tm-30) REVERT: A 1427 ASP cc_start: 0.7834 (m-30) cc_final: 0.7481 (m-30) REVERT: A 1453 ASN cc_start: 0.6870 (p0) cc_final: 0.6445 (p0) REVERT: A 1496 MET cc_start: 0.8431 (mtp) cc_final: 0.8193 (mtt) REVERT: A 1549 GLU cc_start: 0.7124 (mm-30) cc_final: 0.6837 (mm-30) REVERT: A 1589 TYR cc_start: 0.8202 (t80) cc_final: 0.7927 (t80) REVERT: A 1668 VAL cc_start: 0.8895 (OUTLIER) cc_final: 0.8580 (m) REVERT: A 1702 ARG cc_start: 0.8561 (mtp85) cc_final: 0.8359 (mtt180) REVERT: A 1743 SER cc_start: 0.8033 (p) cc_final: 0.7754 (t) REVERT: A 1766 GLU cc_start: 0.7553 (tm-30) cc_final: 0.6959 (tm-30) REVERT: A 1798 ARG cc_start: 0.8036 (mtp85) cc_final: 0.7597 (mtp85) REVERT: A 1802 ARG cc_start: 0.8568 (ptp90) cc_final: 0.8210 (ttp-110) REVERT: A 1853 ASP cc_start: 0.7408 (m-30) cc_final: 0.7200 (m-30) REVERT: A 1858 GLN cc_start: 0.7953 (tm-30) cc_final: 0.7599 (tm-30) REVERT: N 20 LEU cc_start: 0.8661 (mt) cc_final: 0.8436 (mp) REVERT: N 82 ASP cc_start: 0.7574 (t0) cc_final: 0.7323 (t0) REVERT: N 121 ARG cc_start: 0.7997 (mmt90) cc_final: 0.7734 (mmt90) REVERT: N 130 GLU cc_start: 0.7436 (tp30) cc_final: 0.7198 (tp30) REVERT: N 180 PHE cc_start: 0.8395 (t80) cc_final: 0.8119 (t80) REVERT: N 200 GLU cc_start: 0.7355 (tp30) cc_final: 0.7082 (tp30) REVERT: N 274 GLU cc_start: 0.8003 (tm-30) cc_final: 0.7708 (tm-30) REVERT: N 325 ARG cc_start: 0.8076 (ttm-80) cc_final: 0.7853 (ttp80) REVERT: N 342 GLU cc_start: 0.7972 (tm-30) cc_final: 0.7706 (tm-30) REVERT: N 411 ASP cc_start: 0.7526 (p0) cc_final: 0.7020 (p0) REVERT: N 479 ASP cc_start: 0.8082 (t0) cc_final: 0.7714 (t0) REVERT: N 512 LYS cc_start: 0.7501 (mmtm) cc_final: 0.7285 (mmtt) REVERT: N 514 LEU cc_start: 0.7641 (tt) cc_final: 0.7362 (tm) REVERT: N 525 ASP cc_start: 0.7206 (t70) cc_final: 0.6938 (t0) REVERT: N 545 LEU cc_start: 0.8422 (tp) cc_final: 0.8190 (tt) REVERT: I 16 GLU cc_start: 0.7568 (tt0) cc_final: 0.7323 (tt0) REVERT: I 18 GLN cc_start: 0.7013 (tm-30) cc_final: 0.6398 (tm-30) REVERT: I 27 VAL cc_start: 0.8955 (p) cc_final: 0.8634 (t) REVERT: I 87 THR cc_start: 0.8013 (OUTLIER) cc_final: 0.7607 (p) REVERT: I 103 SER cc_start: 0.8429 (t) cc_final: 0.8217 (m) REVERT: I 213 ASP cc_start: 0.7117 (t70) cc_final: 0.6671 (t0) REVERT: I 237 GLU cc_start: 0.7895 (pt0) cc_final: 0.7328 (pm20) REVERT: I 240 LEU cc_start: 0.7434 (mp) cc_final: 0.7202 (mt) REVERT: I 283 MET cc_start: 0.7104 (tpp) cc_final: 0.6855 (tpt) REVERT: I 289 LYS cc_start: 0.7928 (mmpt) cc_final: 0.7671 (mmmm) REVERT: I 303 GLU cc_start: 0.7454 (mt-10) cc_final: 0.7158 (tt0) REVERT: I 415 LYS cc_start: 0.8546 (ttmm) cc_final: 0.8325 (ttpp) REVERT: I 420 TRP cc_start: 0.8520 (t60) cc_final: 0.8224 (t60) REVERT: I 422 TYR cc_start: 0.8039 (t80) cc_final: 0.7817 (t80) REVERT: I 425 MET cc_start: 0.7652 (OUTLIER) cc_final: 0.7201 (mtt) REVERT: I 472 VAL cc_start: 0.8078 (t) cc_final: 0.7779 (p) REVERT: I 498 TYR cc_start: 0.8244 (m-80) cc_final: 0.7928 (m-80) REVERT: I 535 GLN cc_start: 0.8164 (tt0) cc_final: 0.7869 (mt0) REVERT: I 583 LEU cc_start: 0.8312 (OUTLIER) cc_final: 0.8055 (mm) REVERT: I 597 LYS cc_start: 0.7176 (tppp) cc_final: 0.6916 (tppp) REVERT: I 647 GLU cc_start: 0.7594 (tp30) cc_final: 0.6554 (tp30) REVERT: I 666 LEU cc_start: 0.8343 (tp) cc_final: 0.8005 (tt) REVERT: I 685 PHE cc_start: 0.7541 (t80) cc_final: 0.7180 (t80) REVERT: I 745 GLU cc_start: 0.7606 (mt-10) cc_final: 0.7317 (mt-10) REVERT: O 60 LEU cc_start: 0.7931 (OUTLIER) cc_final: 0.7694 (mp) REVERT: O 102 GLU cc_start: 0.7594 (mt-10) cc_final: 0.7304 (mp0) REVERT: O 117 ASP cc_start: 0.7742 (t0) cc_final: 0.7460 (t0) REVERT: O 252 GLU cc_start: 0.7903 (mp0) cc_final: 0.7567 (mp0) REVERT: O 326 GLU cc_start: 0.7589 (pt0) cc_final: 0.7349 (pt0) REVERT: O 334 SER cc_start: 0.7905 (m) cc_final: 0.7481 (t) REVERT: O 387 GLN cc_start: 0.8597 (tt0) cc_final: 0.8328 (tt0) REVERT: O 400 ASP cc_start: 0.7092 (m-30) cc_final: 0.6855 (m-30) REVERT: O 518 ARG cc_start: 0.8302 (OUTLIER) cc_final: 0.8041 (ttt180) REVERT: O 593 ARG cc_start: 0.8288 (OUTLIER) cc_final: 0.8044 (mtm180) REVERT: O 678 TYR cc_start: 0.8466 (m-10) cc_final: 0.8202 (m-80) REVERT: O 694 LEU cc_start: 0.7814 (OUTLIER) cc_final: 0.7533 (mt) REVERT: O 726 LYS cc_start: 0.8144 (mtmt) cc_final: 0.7885 (mmmm) REVERT: O 729 GLU cc_start: 0.7663 (mm-30) cc_final: 0.7458 (mm-30) REVERT: O 744 LEU cc_start: 0.8234 (mt) cc_final: 0.7995 (mp) REVERT: K 18 GLN cc_start: 0.7415 (OUTLIER) cc_final: 0.7127 (mt0) REVERT: K 27 ASP cc_start: 0.7819 (t0) cc_final: 0.7580 (t0) REVERT: K 43 LEU cc_start: 0.8788 (tp) cc_final: 0.8514 (tp) REVERT: K 64 LYS cc_start: 0.8657 (mtpt) cc_final: 0.8446 (mtpp) REVERT: K 88 GLN cc_start: 0.7116 (OUTLIER) cc_final: 0.6550 (tm-30) REVERT: K 91 ASP cc_start: 0.7433 (m-30) cc_final: 0.6964 (m-30) REVERT: K 94 ASP cc_start: 0.6899 (p0) cc_final: 0.6688 (p0) REVERT: K 140 TYR cc_start: 0.8389 (m-80) cc_final: 0.8180 (m-80) REVERT: K 179 GLN cc_start: 0.8170 (tp-100) cc_final: 0.7879 (mm-40) REVERT: K 206 GLU cc_start: 0.7215 (pp20) cc_final: 0.6664 (pp20) REVERT: K 208 LYS cc_start: 0.8417 (tttm) cc_final: 0.8082 (tmtp) REVERT: K 210 LYS cc_start: 0.8444 (mtmt) cc_final: 0.7974 (mtmm) REVERT: K 311 MET cc_start: 0.8354 (ptm) cc_final: 0.8037 (ttp) REVERT: K 331 LYS cc_start: 0.8087 (pttt) cc_final: 0.7853 (ptmm) REVERT: K 388 GLU cc_start: 0.7416 (pp20) cc_final: 0.7133 (pp20) REVERT: K 395 LEU cc_start: 0.8802 (mm) cc_final: 0.8580 (mt) REVERT: K 415 ASN cc_start: 0.7661 (m-40) cc_final: 0.7387 (m-40) REVERT: K 417 GLU cc_start: 0.7890 (mp0) cc_final: 0.7614 (mp0) REVERT: K 423 LYS cc_start: 0.8161 (tptp) cc_final: 0.7603 (tptp) REVERT: K 427 ASP cc_start: 0.7664 (m-30) cc_final: 0.7272 (m-30) REVERT: W 15 ASP cc_start: 0.7857 (m-30) cc_final: 0.7621 (m-30) REVERT: W 18 GLU cc_start: 0.7073 (OUTLIER) cc_final: 0.6841 (mt-10) REVERT: H 86 VAL cc_start: 0.8622 (OUTLIER) cc_final: 0.8306 (t) REVERT: J 6 GLU cc_start: 0.7557 (pm20) cc_final: 0.7348 (mp0) REVERT: J 16 LEU cc_start: 0.7568 (OUTLIER) cc_final: 0.7275 (mt) REVERT: J 60 LEU cc_start: 0.8483 (OUTLIER) cc_final: 0.8270 (tt) REVERT: J 136 GLU cc_start: 0.6865 (mm-30) cc_final: 0.6512 (mm-30) REVERT: J 474 LEU cc_start: 0.8515 (tp) cc_final: 0.8259 (tt) REVERT: J 565 ASN cc_start: 0.8251 (p0) cc_final: 0.7975 (p0) REVERT: J 610 GLU cc_start: 0.7392 (tp30) cc_final: 0.7168 (mm-30) REVERT: J 659 GLN cc_start: 0.7478 (tp40) cc_final: 0.7204 (mm-40) REVERT: P 62 LYS cc_start: 0.8222 (mmmm) cc_final: 0.7921 (mmmt) REVERT: P 89 GLU cc_start: 0.7571 (tm-30) cc_final: 0.7123 (tm-30) REVERT: P 98 ASN cc_start: 0.8011 (m-40) cc_final: 0.7737 (m-40) REVERT: P 117 THR cc_start: 0.8839 (OUTLIER) cc_final: 0.8613 (p) REVERT: P 127 LYS cc_start: 0.8480 (mtpp) cc_final: 0.8270 (mtpp) REVERT: P 129 ASP cc_start: 0.7330 (t70) cc_final: 0.6979 (t0) REVERT: P 463 MET cc_start: 0.8481 (tpp) cc_final: 0.8180 (mmm) REVERT: P 507 ARG cc_start: 0.8207 (ttt-90) cc_final: 0.7864 (ttt-90) REVERT: P 511 GLU cc_start: 0.7773 (mm-30) cc_final: 0.7469 (mm-30) REVERT: P 520 ARG cc_start: 0.8280 (ttm-80) cc_final: 0.8067 (ttm-80) REVERT: P 568 GLU cc_start: 0.8285 (mp0) cc_final: 0.7372 (mp0) REVERT: P 581 ARG cc_start: 0.8079 (mpp80) cc_final: 0.7734 (mtp85) REVERT: P 610 GLU cc_start: 0.8029 (mm-30) cc_final: 0.7758 (tp30) REVERT: P 630 VAL cc_start: 0.8732 (OUTLIER) cc_final: 0.8439 (t) REVERT: P 655 GLU cc_start: 0.8019 (tt0) cc_final: 0.7786 (tt0) REVERT: P 660 LYS cc_start: 0.8752 (OUTLIER) cc_final: 0.8549 (tmtt) REVERT: P 663 ASP cc_start: 0.7720 (m-30) cc_final: 0.7238 (m-30) REVERT: P 730 LYS cc_start: 0.8312 (tttp) cc_final: 0.8057 (ttmm) REVERT: P 735 LYS cc_start: 0.8433 (mttt) cc_final: 0.8136 (tppp) REVERT: P 748 LYS cc_start: 0.8202 (tmtt) cc_final: 0.7864 (ttpp) REVERT: Q 128 ILE cc_start: 0.8148 (tp) cc_final: 0.7864 (tp) REVERT: Q 129 LYS cc_start: 0.8309 (mmmm) cc_final: 0.8024 (mmtp) REVERT: Q 155 GLU cc_start: 0.7762 (tp30) cc_final: 0.7368 (tp30) REVERT: Q 159 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8676 (mp) REVERT: Q 175 MET cc_start: 0.8014 (ptp) cc_final: 0.7732 (ptp) REVERT: Q 179 GLN cc_start: 0.8332 (tp40) cc_final: 0.8046 (tp40) REVERT: Q 195 ASN cc_start: 0.8018 (t0) cc_final: 0.7681 (t0) REVERT: Q 236 SER cc_start: 0.8441 (t) cc_final: 0.8085 (p) REVERT: Q 321 ARG cc_start: 0.8422 (ttm110) cc_final: 0.8134 (ttm110) REVERT: Q 346 VAL cc_start: 0.8602 (m) cc_final: 0.8386 (p) REVERT: Q 377 GLU cc_start: 0.8494 (mm-30) cc_final: 0.7941 (mm-30) REVERT: Q 405 MET cc_start: 0.8409 (mtt) cc_final: 0.8200 (mtp) REVERT: Q 423 LYS cc_start: 0.8187 (tptt) cc_final: 0.7478 (tptp) REVERT: Q 427 ASP cc_start: 0.7749 (m-30) cc_final: 0.7380 (m-30) REVERT: Q 430 GLU cc_start: 0.7907 (tm-30) cc_final: 0.7615 (tm-30) REVERT: Q 469 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7882 (tpm-80) REVERT: Q 500 ASP cc_start: 0.8082 (m-30) cc_final: 0.7872 (m-30) REVERT: Y 56 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8756 (tt) REVERT: Y 92 GLU cc_start: 0.7539 (pt0) cc_final: 0.7243 (pt0) REVERT: Y 95 ASN cc_start: 0.7726 (m-40) cc_final: 0.7521 (m-40) REVERT: Y 100 TYR cc_start: 0.7022 (m-80) cc_final: 0.6719 (m-80) REVERT: Y 144 GLU cc_start: 0.7618 (tm-30) cc_final: 0.7297 (tm-30) REVERT: Y 313 TYR cc_start: 0.8513 (t80) cc_final: 0.8187 (t80) REVERT: Y 336 ASP cc_start: 0.8253 (t70) cc_final: 0.7764 (t0) REVERT: Y 350 PHE cc_start: 0.8692 (t80) cc_final: 0.8431 (t80) REVERT: Y 355 TYR cc_start: 0.7952 (m-80) cc_final: 0.7574 (m-80) REVERT: Y 371 ASN cc_start: 0.6835 (OUTLIER) cc_final: 0.6450 (t0) REVERT: Y 384 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.8017 (tmm160) REVERT: Y 418 LEU cc_start: 0.8163 (mm) cc_final: 0.7713 (mt) REVERT: Y 445 THR cc_start: 0.8606 (m) cc_final: 0.8344 (m) REVERT: Y 484 GLU cc_start: 0.8079 (tp30) cc_final: 0.7845 (tp30) REVERT: Y 517 ASP cc_start: 0.7750 (m-30) cc_final: 0.7465 (m-30) REVERT: Y 527 GLU cc_start: 0.7413 (mp0) cc_final: 0.6873 (mp0) REVERT: Y 529 MET cc_start: 0.7652 (mmm) cc_final: 0.7049 (mtm) REVERT: Y 531 GLN cc_start: 0.8029 (mm-40) cc_final: 0.7356 (mm110) REVERT: U 30 ARG cc_start: 0.7685 (ptp-110) cc_final: 0.7443 (ptp-110) REVERT: U 87 TYR cc_start: 0.8188 (t80) cc_final: 0.7689 (t80) REVERT: U 95 ASP cc_start: 0.7987 (m-30) cc_final: 0.7735 (m-30) REVERT: U 107 HIS cc_start: 0.8228 (t-90) cc_final: 0.7937 (t70) REVERT: U 252 GLN cc_start: 0.8296 (tp40) cc_final: 0.7768 (tp-100) REVERT: U 253 ASN cc_start: 0.8488 (t0) cc_final: 0.8206 (t0) REVERT: U 256 ASP cc_start: 0.7582 (m-30) cc_final: 0.7292 (m-30) REVERT: U 262 SER cc_start: 0.7690 (t) cc_final: 0.7461 (t) REVERT: U 288 GLU cc_start: 0.7757 (tm-30) cc_final: 0.7272 (tm-30) REVERT: U 315 GLU cc_start: 0.7620 (mp0) cc_final: 0.7381 (mp0) REVERT: U 332 GLU cc_start: 0.7925 (mp0) cc_final: 0.7710 (mp0) REVERT: U 371 MET cc_start: 0.8677 (ttm) cc_final: 0.8445 (ttm) REVERT: U 374 GLU cc_start: 0.8224 (mm-30) cc_final: 0.8013 (OUTLIER) REVERT: U 386 GLN cc_start: 0.8321 (tp-100) cc_final: 0.8032 (tp40) REVERT: U 408 THR cc_start: 0.8393 (t) cc_final: 0.8122 (p) REVERT: U 419 LEU cc_start: 0.8466 (tm) cc_final: 0.8263 (tt) REVERT: U 432 ASP cc_start: 0.7472 (t70) cc_final: 0.6953 (t70) REVERT: U 445 LYS cc_start: 0.8222 (OUTLIER) cc_final: 0.7976 (mtmm) REVERT: U 454 LYS cc_start: 0.8131 (mtpt) cc_final: 0.7898 (mtpt) REVERT: U 464 ASP cc_start: 0.7717 (t0) cc_final: 0.7407 (t0) REVERT: U 490 TYR cc_start: 0.7651 (t80) cc_final: 0.7325 (t80) REVERT: V 87 TYR cc_start: 0.8152 (t80) cc_final: 0.7759 (t80) REVERT: V 100 ASP cc_start: 0.8115 (m-30) cc_final: 0.7860 (m-30) REVERT: V 128 LYS cc_start: 0.8658 (ttmm) cc_final: 0.8420 (ttmm) REVERT: V 160 LYS cc_start: 0.8518 (ttmt) cc_final: 0.8222 (mtpm) REVERT: V 243 LEU cc_start: 0.8218 (mm) cc_final: 0.7966 (mt) REVERT: V 325 GLU cc_start: 0.7066 (tp30) cc_final: 0.6803 (tp30) REVERT: V 423 ARG cc_start: 0.8549 (ttm110) cc_final: 0.8026 (mtm-85) REVERT: V 451 GLU cc_start: 0.7977 (mp0) cc_final: 0.7574 (mp0) REVERT: V 488 GLN cc_start: 0.7113 (mt0) cc_final: 0.6757 (mt0) REVERT: R 158 GLN cc_start: 0.8336 (OUTLIER) cc_final: 0.8081 (mt0) REVERT: R 160 LEU cc_start: 0.8553 (tt) cc_final: 0.8144 (tp) REVERT: Z 36 ASN cc_start: 0.7164 (p0) cc_final: 0.6957 (p0) REVERT: Z 40 HIS cc_start: 0.8231 (m-70) cc_final: 0.7836 (m90) REVERT: Z 49 LEU cc_start: 0.8221 (OUTLIER) cc_final: 0.7842 (pp) REVERT: Z 52 ASN cc_start: 0.8324 (t0) cc_final: 0.8115 (t0) REVERT: Z 63 MET cc_start: 0.7748 (mmp) cc_final: 0.7426 (mmm) REVERT: Z 82 TYR cc_start: 0.8368 (m-10) cc_final: 0.8022 (m-10) REVERT: Z 85 ASP cc_start: 0.7610 (p0) cc_final: 0.7194 (p0) REVERT: Z 105 GLN cc_start: 0.8377 (tm-30) cc_final: 0.8092 (tm130) REVERT: Z 107 LYS cc_start: 0.8658 (OUTLIER) cc_final: 0.8125 (ttmm) REVERT: Z 198 GLN cc_start: 0.8210 (tp40) cc_final: 0.7972 (tp-100) REVERT: Z 253 ARG cc_start: 0.8010 (ptp-110) cc_final: 0.7723 (ptp90) REVERT: Z 274 LEU cc_start: 0.8786 (mt) cc_final: 0.8542 (mt) REVERT: Z 364 LYS cc_start: 0.7875 (tptt) cc_final: 0.7525 (tptp) outliers start: 317 outliers final: 153 residues processed: 2149 average time/residue: 1.4854 time to fit residues: 4143.9156 Evaluate side-chains 2147 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 1965 time to evaluate : 5.621 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 27 SER Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 72 GLU 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 223 LEU Chi-restraints excluded: chain A residue 474 ILE Chi-restraints excluded: chain A residue 482 VAL Chi-restraints excluded: chain A residue 623 GLN Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 832 HIS Chi-restraints excluded: chain A residue 838 THR Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 894 GLN Chi-restraints excluded: chain A residue 942 ARG Chi-restraints excluded: chain A residue 945 GLU Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1061 GLU Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1354 GLU Chi-restraints excluded: chain A residue 1402 GLU Chi-restraints excluded: chain A residue 1624 VAL Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1652 MET Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1685 GLN Chi-restraints excluded: chain A residue 1688 LYS Chi-restraints excluded: chain A residue 1804 GLU Chi-restraints excluded: chain A residue 1926 ARG Chi-restraints excluded: chain N residue 32 VAL Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 215 LEU Chi-restraints excluded: chain N residue 303 VAL Chi-restraints excluded: chain N residue 329 GLN Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 97 LYS Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 161 SER Chi-restraints excluded: chain I residue 269 LEU Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 305 MET Chi-restraints excluded: chain I residue 326 THR Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 425 MET Chi-restraints excluded: chain I residue 528 ARG Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 560 THR Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 651 VAL Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 60 LEU Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 359 VAL 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 444 MET Chi-restraints excluded: chain O residue 458 VAL Chi-restraints excluded: chain O residue 500 ASN Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 510 CYS Chi-restraints excluded: chain O residue 517 ASP 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 636 ILE Chi-restraints excluded: chain O residue 638 GLU Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 694 LEU Chi-restraints excluded: chain O residue 736 LEU Chi-restraints excluded: chain S residue 323 THR Chi-restraints excluded: chain S residue 406 CYS Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 18 GLN Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 88 GLN Chi-restraints excluded: chain K residue 177 THR Chi-restraints excluded: chain K residue 198 GLN Chi-restraints excluded: chain K residue 317 GLU Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 400 GLU Chi-restraints excluded: chain K residue 414 GLN Chi-restraints excluded: chain K residue 548 ASP Chi-restraints excluded: chain W residue 18 GLU Chi-restraints excluded: chain M residue 53 GLN Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 16 LEU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 482 LYS Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 613 LEU Chi-restraints excluded: chain J residue 644 ILE Chi-restraints excluded: chain J residue 662 LEU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain J residue 723 LEU Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain P residue 133 LYS Chi-restraints excluded: chain P residue 630 VAL Chi-restraints excluded: chain P residue 660 LYS Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 34 ARG Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 411 VAL Chi-restraints excluded: chain Q residue 420 THR Chi-restraints excluded: chain Q residue 469 ARG Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 76 LYS Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 189 VAL Chi-restraints excluded: chain Y residue 222 MET Chi-restraints excluded: chain Y residue 359 LEU Chi-restraints excluded: chain Y residue 371 ASN Chi-restraints excluded: chain Y residue 373 VAL Chi-restraints excluded: chain Y residue 384 ARG Chi-restraints excluded: chain Y residue 389 VAL Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 520 VAL Chi-restraints excluded: chain Y residue 543 GLN Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 129 LYS Chi-restraints excluded: chain U residue 197 HIS Chi-restraints excluded: chain U residue 249 GLN Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 291 LYS Chi-restraints excluded: chain U residue 445 LYS Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain V residue 83 ASP Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 300 MET Chi-restraints excluded: chain V residue 313 LYS Chi-restraints excluded: chain V residue 352 LEU Chi-restraints excluded: chain V residue 381 THR Chi-restraints excluded: chain V residue 418 CYS Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 158 GLN Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 316 VAL Chi-restraints excluded: chain R residue 328 LEU Chi-restraints excluded: chain R residue 352 THR Chi-restraints excluded: chain R residue 405 LEU Chi-restraints excluded: chain R residue 440 THR Chi-restraints excluded: chain R residue 446 VAL Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 14 TRP Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 34 CYS Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 69 GLU Chi-restraints excluded: chain Z residue 107 LYS Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 331 LEU Chi-restraints excluded: chain Z residue 429 MET Chi-restraints excluded: chain Z residue 447 LEU Chi-restraints excluded: chain Z residue 463 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 276 optimal weight: 2.9990 chunk 739 optimal weight: 0.7980 chunk 162 optimal weight: 0.8980 chunk 481 optimal weight: 0.8980 chunk 202 optimal weight: 0.8980 chunk 821 optimal weight: 2.9990 chunk 681 optimal weight: 0.7980 chunk 380 optimal weight: 3.9990 chunk 68 optimal weight: 0.9980 chunk 271 optimal weight: 5.9990 chunk 431 optimal weight: 0.6980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 65 ASN A 18 GLN A 33 ASN A 671 ASN A 718 ASN A1106 ASN A1182 ASN A1881 GLN N 97 GLN N 186 GLN ** I 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 496 GLN I 531 ASN ** I 604 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 668 GLN I 676 ASN I 696 GLN ** O 211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 382 ASN K 54 HIS K 198 GLN K 213 ASN K 470 GLN M 66 HIS J 599 ASN Q 393 GLN ** Y 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 78 GLN ** Y 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 106 GLN ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN ** Y 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 367 GLN Y 471 GLN Y 506 GLN ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 543 GLN U 236 HIS U 249 GLN U 321 HIS U 346 GLN U 395 ASN U 427 GLN U 448 GLN V 211 ASN V 390 HIS R 97 ASN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 287 ASN ** Z 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7667 moved from start: 0.2696 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 68051 Z= 0.222 Angle : 0.585 14.147 92383 Z= 0.293 Chirality : 0.040 0.239 10508 Planarity : 0.004 0.075 11784 Dihedral : 4.152 58.842 9301 Min Nonbonded Distance : 2.311 Molprobity Statistics. All-atom Clashscore : 8.92 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.99 % Favored : 96.99 % Rotamer: Outliers : 4.41 % Allowed : 24.34 % Favored : 71.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: 1.31 (0.09), residues: 8472 helix: 1.75 (0.07), residues: 5553 sheet: -0.21 (0.21), residues: 591 loop : -0.95 (0.13), residues: 2328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.001 TRP N 232 HIS 0.014 0.001 HIS U 321 PHE 0.021 0.001 PHE A 441 TYR 0.032 0.001 TYR Z 192 ARG 0.012 0.001 ARG Z 330 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2321 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 2016 time to evaluate : 5.638 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: L 97 ARG cc_start: 0.8618 (mtt180) cc_final: 0.8054 (mtt180) REVERT: A 17 LEU cc_start: 0.8012 (tp) cc_final: 0.7768 (tp) REVERT: A 72 GLU cc_start: 0.7478 (OUTLIER) cc_final: 0.7007 (tt0) REVERT: A 82 GLU cc_start: 0.7132 (mm-30) cc_final: 0.6923 (mm-30) REVERT: A 107 LYS cc_start: 0.8358 (tttt) cc_final: 0.8118 (ttmm) REVERT: A 223 LEU cc_start: 0.7680 (OUTLIER) cc_final: 0.7346 (tt) REVERT: A 264 ASN cc_start: 0.7858 (m-40) cc_final: 0.7533 (m-40) REVERT: A 415 GLU cc_start: 0.7647 (tt0) cc_final: 0.7319 (pt0) REVERT: A 450 LEU cc_start: 0.8297 (mt) cc_final: 0.8095 (mp) REVERT: A 455 VAL cc_start: 0.8739 (p) cc_final: 0.8493 (p) REVERT: A 459 GLU cc_start: 0.7440 (pp20) cc_final: 0.6848 (pp20) REVERT: A 471 VAL cc_start: 0.8760 (m) cc_final: 0.8496 (t) REVERT: A 508 LYS cc_start: 0.8237 (ttpt) cc_final: 0.7997 (ttpt) REVERT: A 598 GLU cc_start: 0.7249 (tp30) cc_final: 0.6880 (tp30) REVERT: A 710 LEU cc_start: 0.8529 (tt) cc_final: 0.8284 (tp) REVERT: A 712 ASN cc_start: 0.8172 (m110) cc_final: 0.7880 (m110) REVERT: A 719 VAL cc_start: 0.8771 (p) cc_final: 0.8483 (t) REVERT: A 784 CYS cc_start: 0.7723 (t) cc_final: 0.6848 (m) REVERT: A 788 GLU cc_start: 0.7347 (mp0) cc_final: 0.7039 (mp0) REVERT: A 809 ASP cc_start: 0.6950 (m-30) cc_final: 0.6692 (m-30) REVERT: A 857 MET cc_start: 0.7564 (tpt) cc_final: 0.7360 (tpt) REVERT: A 940 THR cc_start: 0.8910 (p) cc_final: 0.8679 (m) REVERT: A 945 GLU cc_start: 0.7335 (OUTLIER) cc_final: 0.6981 (tp30) REVERT: A 1061 GLU cc_start: 0.7045 (OUTLIER) cc_final: 0.6762 (pp20) REVERT: A 1286 GLU cc_start: 0.7123 (mm-30) cc_final: 0.6647 (mm-30) REVERT: A 1287 TYR cc_start: 0.7657 (m-10) cc_final: 0.7365 (m-10) REVERT: A 1314 ILE cc_start: 0.8779 (mm) cc_final: 0.8526 (mt) REVERT: A 1323 GLU cc_start: 0.8016 (tm-30) cc_final: 0.7687 (tm-30) REVERT: A 1427 ASP cc_start: 0.7816 (m-30) cc_final: 0.7449 (m-30) REVERT: A 1453 ASN cc_start: 0.6828 (p0) cc_final: 0.6421 (p0) REVERT: A 1549 GLU cc_start: 0.7111 (mm-30) cc_final: 0.6830 (mm-30) REVERT: A 1589 TYR cc_start: 0.8188 (t80) cc_final: 0.7911 (t80) REVERT: A 1668 VAL cc_start: 0.8845 (OUTLIER) cc_final: 0.8591 (m) REVERT: A 1702 ARG cc_start: 0.8561 (mtp85) cc_final: 0.8356 (mtt180) REVERT: A 1743 SER cc_start: 0.8019 (p) cc_final: 0.7744 (t) REVERT: A 1802 ARG cc_start: 0.8578 (ptp90) cc_final: 0.8197 (ttp-110) REVERT: A 1853 ASP cc_start: 0.7415 (m-30) cc_final: 0.6867 (m-30) REVERT: A 1858 GLN cc_start: 0.7968 (tm-30) cc_final: 0.7614 (tm-30) REVERT: N 20 LEU cc_start: 0.8681 (mt) cc_final: 0.8471 (mp) REVERT: N 63 ARG cc_start: 0.8347 (ttm-80) cc_final: 0.7967 (ttm170) REVERT: N 82 ASP cc_start: 0.7581 (t0) cc_final: 0.7325 (t0) REVERT: N 130 GLU cc_start: 0.7437 (tp30) cc_final: 0.7196 (tp30) REVERT: N 180 PHE cc_start: 0.8393 (t80) cc_final: 0.8137 (t80) REVERT: N 200 GLU cc_start: 0.7345 (tp30) cc_final: 0.7105 (tp30) REVERT: N 243 LEU cc_start: 0.8645 (tm) cc_final: 0.8438 (tt) REVERT: N 274 GLU cc_start: 0.7980 (tm-30) cc_final: 0.7735 (tm-30) REVERT: N 302 LYS cc_start: 0.8323 (ttmm) cc_final: 0.7990 (ttmm) REVERT: N 325 ARG cc_start: 0.8070 (ttm-80) cc_final: 0.7847 (ttp80) REVERT: N 334 ARG cc_start: 0.7911 (ptp90) cc_final: 0.7605 (ttp80) REVERT: N 342 GLU cc_start: 0.7972 (tm-30) cc_final: 0.7702 (tm-30) REVERT: N 370 GLN cc_start: 0.8057 (mt0) cc_final: 0.7693 (mt0) REVERT: N 411 ASP cc_start: 0.7499 (p0) cc_final: 0.7031 (p0) REVERT: N 479 ASP cc_start: 0.8096 (t0) cc_final: 0.7726 (t0) REVERT: N 514 LEU cc_start: 0.7628 (tt) cc_final: 0.7361 (tm) REVERT: N 545 LEU cc_start: 0.8469 (tp) cc_final: 0.8225 (tt) REVERT: I 16 GLU cc_start: 0.7578 (tt0) cc_final: 0.7329 (tt0) REVERT: I 18 GLN cc_start: 0.7023 (tm-30) cc_final: 0.6391 (tm-30) REVERT: I 27 VAL cc_start: 0.8953 (p) cc_final: 0.8640 (t) REVERT: I 103 SER cc_start: 0.8447 (t) cc_final: 0.8215 (p) REVERT: I 117 GLU cc_start: 0.7750 (tt0) cc_final: 0.7520 (tt0) REVERT: I 154 LYS cc_start: 0.8142 (ttmm) cc_final: 0.7841 (ttmm) REVERT: I 213 ASP cc_start: 0.7247 (t70) cc_final: 0.6825 (t0) REVERT: I 237 GLU cc_start: 0.7882 (pt0) cc_final: 0.7341 (pm20) REVERT: I 240 LEU cc_start: 0.7447 (mp) cc_final: 0.7232 (mt) REVERT: I 283 MET cc_start: 0.7035 (tpp) cc_final: 0.6723 (tpt) REVERT: I 289 LYS cc_start: 0.7932 (mmpt) cc_final: 0.7668 (mmmm) REVERT: I 303 GLU cc_start: 0.7494 (mt-10) cc_final: 0.7199 (tt0) REVERT: I 373 LYS cc_start: 0.8083 (mttm) cc_final: 0.7687 (mtpp) REVERT: I 415 LYS cc_start: 0.8548 (ttmm) cc_final: 0.8327 (ttpp) REVERT: I 420 TRP cc_start: 0.8529 (t60) cc_final: 0.8256 (t60) REVERT: I 422 TYR cc_start: 0.8044 (t80) cc_final: 0.7652 (t80) REVERT: I 425 MET cc_start: 0.7656 (OUTLIER) cc_final: 0.7239 (mtt) REVERT: I 426 LEU cc_start: 0.7525 (OUTLIER) cc_final: 0.7251 (mm) REVERT: I 450 GLU cc_start: 0.7364 (tp30) cc_final: 0.7123 (tp30) REVERT: I 472 VAL cc_start: 0.8101 (t) cc_final: 0.7753 (p) REVERT: I 498 TYR cc_start: 0.8242 (m-80) cc_final: 0.7928 (m-80) REVERT: I 535 GLN cc_start: 0.8169 (tt0) cc_final: 0.7864 (mt0) REVERT: I 548 MET cc_start: 0.8393 (mtp) cc_final: 0.8182 (mtt) REVERT: I 549 ASN cc_start: 0.7299 (m-40) cc_final: 0.6938 (m-40) REVERT: I 583 LEU cc_start: 0.8316 (OUTLIER) cc_final: 0.8061 (mm) REVERT: I 597 LYS cc_start: 0.7217 (tppp) cc_final: 0.6915 (tppp) REVERT: I 647 GLU cc_start: 0.7577 (tp30) cc_final: 0.6555 (tp30) REVERT: I 666 LEU cc_start: 0.8344 (tp) cc_final: 0.8013 (tt) REVERT: I 676 ASN cc_start: 0.5500 (OUTLIER) cc_final: 0.5179 (m110) REVERT: I 685 PHE cc_start: 0.7432 (t80) cc_final: 0.7124 (t80) REVERT: I 745 GLU cc_start: 0.7619 (mt-10) cc_final: 0.7354 (mt-10) REVERT: O 60 LEU cc_start: 0.7877 (OUTLIER) cc_final: 0.7620 (mp) REVERT: O 102 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7375 (mp0) REVERT: O 117 ASP cc_start: 0.7748 (t0) cc_final: 0.7452 (t0) REVERT: O 166 GLU cc_start: 0.7302 (tm-30) cc_final: 0.6861 (tm-30) REVERT: O 252 GLU cc_start: 0.7896 (mp0) cc_final: 0.7614 (mp0) REVERT: O 334 SER cc_start: 0.7909 (m) cc_final: 0.7477 (t) REVERT: O 387 GLN cc_start: 0.8594 (tt0) cc_final: 0.8324 (tt0) REVERT: O 400 ASP cc_start: 0.7115 (m-30) cc_final: 0.6889 (m-30) REVERT: O 518 ARG cc_start: 0.8300 (OUTLIER) cc_final: 0.8031 (ttt180) REVERT: O 593 ARG cc_start: 0.8307 (OUTLIER) cc_final: 0.8055 (mtm180) REVERT: O 678 TYR cc_start: 0.8474 (m-10) cc_final: 0.8194 (m-80) REVERT: O 694 LEU cc_start: 0.7821 (OUTLIER) cc_final: 0.7544 (mt) REVERT: O 726 LYS cc_start: 0.8141 (mtmt) cc_final: 0.7922 (mmmm) REVERT: O 729 GLU cc_start: 0.7670 (mm-30) cc_final: 0.7468 (mm-30) REVERT: O 744 LEU cc_start: 0.8250 (mt) cc_final: 0.8029 (mp) REVERT: K 18 GLN cc_start: 0.7457 (OUTLIER) cc_final: 0.7166 (mt0) REVERT: K 27 ASP cc_start: 0.7821 (t0) cc_final: 0.7568 (t0) REVERT: K 43 LEU cc_start: 0.8771 (tp) cc_final: 0.8481 (tp) REVERT: K 64 LYS cc_start: 0.8665 (mtpt) cc_final: 0.8450 (mtpp) REVERT: K 88 GLN cc_start: 0.7127 (OUTLIER) cc_final: 0.6539 (tm-30) REVERT: K 91 ASP cc_start: 0.7406 (m-30) cc_final: 0.6973 (m-30) REVERT: K 94 ASP cc_start: 0.6940 (p0) cc_final: 0.6726 (p0) REVERT: K 179 GLN cc_start: 0.8169 (tp-100) cc_final: 0.7895 (mm-40) REVERT: K 208 LYS cc_start: 0.8402 (tttm) cc_final: 0.8087 (tmtp) REVERT: K 210 LYS cc_start: 0.8432 (mtmt) cc_final: 0.8052 (mtmm) REVERT: K 311 MET cc_start: 0.8364 (ptm) cc_final: 0.8034 (ttp) REVERT: K 331 LYS cc_start: 0.8090 (pttt) cc_final: 0.7860 (ptmm) REVERT: K 388 GLU cc_start: 0.7408 (pp20) cc_final: 0.7124 (pp20) REVERT: K 395 LEU cc_start: 0.8791 (OUTLIER) cc_final: 0.8579 (mt) REVERT: K 415 ASN cc_start: 0.7643 (m-40) cc_final: 0.7368 (m-40) REVERT: K 417 GLU cc_start: 0.7886 (mp0) cc_final: 0.7600 (mp0) REVERT: K 423 LYS cc_start: 0.8153 (tptp) cc_final: 0.7598 (tptp) REVERT: K 427 ASP cc_start: 0.7667 (m-30) cc_final: 0.7291 (m-30) REVERT: W 15 ASP cc_start: 0.7876 (m-30) cc_final: 0.7659 (m-30) REVERT: W 23 ARG cc_start: 0.7132 (OUTLIER) cc_final: 0.6827 (ttt-90) REVERT: H 86 VAL cc_start: 0.8625 (OUTLIER) cc_final: 0.8316 (t) REVERT: J 6 GLU cc_start: 0.7541 (pm20) cc_final: 0.7334 (mp0) REVERT: J 16 LEU cc_start: 0.7563 (OUTLIER) cc_final: 0.7265 (mt) REVERT: J 60 LEU cc_start: 0.8481 (OUTLIER) cc_final: 0.8274 (tt) REVERT: J 136 GLU cc_start: 0.6864 (mm-30) cc_final: 0.6516 (mm-30) REVERT: J 474 LEU cc_start: 0.8519 (tp) cc_final: 0.8277 (tt) REVERT: J 565 ASN cc_start: 0.8239 (p0) cc_final: 0.7944 (p0) REVERT: J 610 GLU cc_start: 0.7391 (tp30) cc_final: 0.7164 (mm-30) REVERT: J 659 GLN cc_start: 0.7464 (tp40) cc_final: 0.7210 (mm-40) REVERT: J 709 ARG cc_start: 0.7918 (OUTLIER) cc_final: 0.6937 (ttm-80) REVERT: J 719 TYR cc_start: 0.7841 (m-10) cc_final: 0.7600 (m-10) REVERT: P 62 LYS cc_start: 0.8237 (mmmm) cc_final: 0.7927 (mmmt) REVERT: P 89 GLU cc_start: 0.7587 (tm-30) cc_final: 0.7125 (tm-30) REVERT: P 117 THR cc_start: 0.8844 (OUTLIER) cc_final: 0.8613 (p) REVERT: P 127 LYS cc_start: 0.8479 (mtpp) cc_final: 0.8277 (mtpp) REVERT: P 129 ASP cc_start: 0.7346 (t70) cc_final: 0.6987 (t0) REVERT: P 463 MET cc_start: 0.8475 (tpp) cc_final: 0.8185 (mmm) REVERT: P 468 GLU cc_start: 0.7659 (OUTLIER) cc_final: 0.7392 (mp0) REVERT: P 507 ARG cc_start: 0.8221 (ttt-90) cc_final: 0.7862 (ttt-90) REVERT: P 511 GLU cc_start: 0.7773 (mm-30) cc_final: 0.7457 (mm-30) REVERT: P 568 GLU cc_start: 0.8277 (mp0) cc_final: 0.7585 (mp0) REVERT: P 581 ARG cc_start: 0.8075 (mpp80) cc_final: 0.7716 (mtp85) REVERT: P 610 GLU cc_start: 0.8033 (mm-30) cc_final: 0.7806 (mm-30) REVERT: P 630 VAL cc_start: 0.8726 (OUTLIER) cc_final: 0.8443 (t) REVERT: P 655 GLU cc_start: 0.8016 (tt0) cc_final: 0.7784 (tt0) REVERT: P 663 ASP cc_start: 0.7720 (m-30) cc_final: 0.7232 (m-30) REVERT: P 730 LYS cc_start: 0.8366 (tttp) cc_final: 0.8071 (ttmm) REVERT: P 735 LYS cc_start: 0.8415 (mttt) cc_final: 0.8121 (tppp) REVERT: P 748 LYS cc_start: 0.8205 (tmtt) cc_final: 0.7864 (ttpp) REVERT: P 758 MET cc_start: 0.7055 (tpp) cc_final: 0.6719 (tpp) REVERT: Q 128 ILE cc_start: 0.8193 (OUTLIER) cc_final: 0.7894 (tp) REVERT: Q 129 LYS cc_start: 0.8304 (mmmm) cc_final: 0.8024 (mmtp) REVERT: Q 155 GLU cc_start: 0.7775 (tp30) cc_final: 0.7383 (tp30) REVERT: Q 159 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8682 (mp) REVERT: Q 164 PHE cc_start: 0.8101 (t80) cc_final: 0.7846 (t80) REVERT: Q 175 MET cc_start: 0.7993 (ptp) cc_final: 0.7708 (ptp) REVERT: Q 179 GLN cc_start: 0.8354 (tp40) cc_final: 0.8110 (tp40) REVERT: Q 185 LEU cc_start: 0.8733 (tp) cc_final: 0.8417 (mp) REVERT: Q 195 ASN cc_start: 0.8012 (t0) cc_final: 0.7672 (t0) REVERT: Q 236 SER cc_start: 0.8449 (t) cc_final: 0.8080 (p) REVERT: Q 321 ARG cc_start: 0.8418 (ttm110) cc_final: 0.8122 (ttm110) REVERT: Q 346 VAL cc_start: 0.8597 (m) cc_final: 0.8379 (p) REVERT: Q 377 GLU cc_start: 0.8533 (mm-30) cc_final: 0.7983 (tp30) REVERT: Q 423 LYS cc_start: 0.8185 (tptt) cc_final: 0.7477 (tptp) REVERT: Q 427 ASP cc_start: 0.7769 (m-30) cc_final: 0.7399 (m-30) REVERT: Q 430 GLU cc_start: 0.7895 (tm-30) cc_final: 0.7620 (tm-30) REVERT: Q 500 ASP cc_start: 0.8074 (m-30) cc_final: 0.7855 (m-30) REVERT: Y 56 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8790 (tt) REVERT: Y 92 GLU cc_start: 0.7543 (pt0) cc_final: 0.7233 (pt0) REVERT: Y 100 TYR cc_start: 0.7051 (m-80) cc_final: 0.6742 (m-80) REVERT: Y 313 TYR cc_start: 0.8525 (t80) cc_final: 0.8201 (t80) REVERT: Y 336 ASP cc_start: 0.8291 (t70) cc_final: 0.7852 (t0) REVERT: Y 350 PHE cc_start: 0.8684 (t80) cc_final: 0.8475 (t80) REVERT: Y 371 ASN cc_start: 0.6867 (OUTLIER) cc_final: 0.6481 (t0) REVERT: Y 384 ARG cc_start: 0.8258 (OUTLIER) cc_final: 0.8019 (tmm160) REVERT: Y 418 LEU cc_start: 0.8163 (mm) cc_final: 0.7716 (mt) REVERT: Y 445 THR cc_start: 0.8618 (m) cc_final: 0.8347 (m) REVERT: Y 484 GLU cc_start: 0.8081 (tp30) cc_final: 0.7851 (tp30) REVERT: Y 517 ASP cc_start: 0.7767 (m-30) cc_final: 0.7494 (m-30) REVERT: Y 529 MET cc_start: 0.7595 (mmm) cc_final: 0.7163 (mtm) REVERT: U 30 ARG cc_start: 0.7678 (ptp-110) cc_final: 0.7434 (ptp-110) REVERT: U 45 GLU cc_start: 0.7683 (mt-10) cc_final: 0.7436 (mt-10) REVERT: U 87 TYR cc_start: 0.8191 (t80) cc_final: 0.7707 (t80) REVERT: U 95 ASP cc_start: 0.8005 (m-30) cc_final: 0.7755 (m-30) REVERT: U 107 HIS cc_start: 0.8223 (t-90) cc_final: 0.7921 (t70) REVERT: U 219 LEU cc_start: 0.8402 (OUTLIER) cc_final: 0.8187 (tt) REVERT: U 252 GLN cc_start: 0.8324 (tp40) cc_final: 0.7784 (tp-100) REVERT: U 253 ASN cc_start: 0.8504 (t0) cc_final: 0.8209 (t0) REVERT: U 256 ASP cc_start: 0.7593 (m-30) cc_final: 0.7299 (m-30) REVERT: U 262 SER cc_start: 0.7704 (t) cc_final: 0.7486 (t) REVERT: U 288 GLU cc_start: 0.7745 (tm-30) cc_final: 0.7258 (tm-30) REVERT: U 332 GLU cc_start: 0.7914 (mp0) cc_final: 0.7691 (mp0) REVERT: U 371 MET cc_start: 0.8682 (ttm) cc_final: 0.8457 (ttm) REVERT: U 374 GLU cc_start: 0.8241 (mm-30) cc_final: 0.8031 (OUTLIER) REVERT: U 386 GLN cc_start: 0.8314 (tp-100) cc_final: 0.8036 (tp40) REVERT: U 408 THR cc_start: 0.8369 (t) cc_final: 0.8118 (p) REVERT: U 432 ASP cc_start: 0.7486 (t70) cc_final: 0.6941 (t70) REVERT: U 445 LYS cc_start: 0.8234 (OUTLIER) cc_final: 0.7979 (mtmm) REVERT: U 454 LYS cc_start: 0.8135 (mtpt) cc_final: 0.7902 (mtpt) REVERT: U 490 TYR cc_start: 0.7668 (t80) cc_final: 0.7368 (t80) REVERT: V 87 TYR cc_start: 0.8138 (t80) cc_final: 0.7805 (t80) REVERT: V 100 ASP cc_start: 0.8126 (m-30) cc_final: 0.7875 (m-30) REVERT: V 128 LYS cc_start: 0.8659 (ttmm) cc_final: 0.8416 (ttmm) REVERT: V 160 LYS cc_start: 0.8519 (ttmt) cc_final: 0.8222 (mtpm) REVERT: V 325 GLU cc_start: 0.7070 (tp30) cc_final: 0.6827 (tp30) REVERT: V 359 LYS cc_start: 0.8598 (OUTLIER) cc_final: 0.8293 (mtmm) REVERT: V 435 MET cc_start: 0.8678 (OUTLIER) cc_final: 0.7681 (mmt) REVERT: V 451 GLU cc_start: 0.8002 (mp0) cc_final: 0.7586 (mp0) REVERT: V 488 GLN cc_start: 0.7121 (mt0) cc_final: 0.6751 (mt0) REVERT: Z 49 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.7857 (pp) REVERT: Z 63 MET cc_start: 0.7751 (mmp) cc_final: 0.7453 (mmm) REVERT: Z 82 TYR cc_start: 0.8366 (m-10) cc_final: 0.8013 (m-10) REVERT: Z 85 ASP cc_start: 0.7611 (p0) cc_final: 0.7209 (p0) REVERT: Z 105 GLN cc_start: 0.8376 (tm-30) cc_final: 0.8099 (tm130) REVERT: Z 107 LYS cc_start: 0.8667 (OUTLIER) cc_final: 0.8131 (ttmm) REVERT: Z 170 LYS cc_start: 0.8568 (ptmt) cc_final: 0.8366 (ptmt) REVERT: Z 198 GLN cc_start: 0.8208 (tp40) cc_final: 0.8001 (tp-100) REVERT: Z 253 ARG cc_start: 0.8012 (ptp-110) cc_final: 0.7735 (ptp90) REVERT: Z 298 GLN cc_start: 0.7876 (pp30) cc_final: 0.7253 (pm20) REVERT: Z 364 LYS cc_start: 0.7871 (tptt) cc_final: 0.7560 (tptp) outliers start: 305 outliers final: 169 residues processed: 2138 average time/residue: 1.4621 time to fit residues: 4071.1908 Evaluate side-chains 2187 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 1984 time to evaluate : 5.617 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 136 MET Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 72 GLU 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 223 LEU 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 765 VAL Chi-restraints excluded: chain A residue 789 LEU Chi-restraints excluded: chain A residue 832 HIS Chi-restraints excluded: chain A residue 838 THR Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 877 ILE Chi-restraints excluded: chain A residue 894 GLN Chi-restraints excluded: chain A residue 942 ARG Chi-restraints excluded: chain A residue 945 GLU Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 1012 GLU Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1061 GLU Chi-restraints excluded: chain A residue 1122 SER Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1217 LEU Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1354 GLU Chi-restraints excluded: chain A residue 1624 VAL Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1652 MET Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1685 GLN Chi-restraints excluded: chain A residue 1688 LYS Chi-restraints excluded: chain A residue 1918 PHE Chi-restraints excluded: chain A residue 1926 ARG Chi-restraints excluded: chain N residue 32 VAL Chi-restraints excluded: chain N residue 186 GLN Chi-restraints excluded: chain N residue 242 GLN Chi-restraints excluded: chain N residue 303 VAL Chi-restraints excluded: chain N residue 502 ILE Chi-restraints excluded: chain N residue 527 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 161 SER Chi-restraints excluded: chain I residue 206 LEU Chi-restraints excluded: chain I residue 269 LEU Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 305 MET Chi-restraints excluded: chain I residue 326 THR Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 425 MET Chi-restraints excluded: chain I residue 426 LEU Chi-restraints excluded: chain I residue 486 LEU Chi-restraints excluded: chain I residue 528 ARG Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 552 ILE Chi-restraints excluded: chain I residue 560 THR Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 587 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 651 VAL Chi-restraints excluded: chain I residue 676 ASN Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 60 LEU Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 243 LEU Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 359 VAL 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 458 VAL Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 510 CYS Chi-restraints excluded: chain O residue 517 ASP 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 636 ILE Chi-restraints excluded: chain O residue 638 GLU Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 694 LEU Chi-restraints excluded: chain O residue 704 VAL Chi-restraints excluded: chain O residue 736 LEU Chi-restraints excluded: chain S residue 323 THR Chi-restraints excluded: chain S residue 379 ILE Chi-restraints excluded: chain S residue 382 ASN Chi-restraints excluded: chain S residue 406 CYS Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 18 GLN Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 88 GLN Chi-restraints excluded: chain K residue 147 THR Chi-restraints excluded: chain K residue 177 THR Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 231 LEU Chi-restraints excluded: chain K residue 317 GLU Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 395 LEU Chi-restraints excluded: chain K residue 400 GLU Chi-restraints excluded: chain K residue 410 VAL Chi-restraints excluded: chain K residue 414 GLN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain K residue 548 ASP Chi-restraints excluded: chain W residue 23 ARG Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 53 GLN Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 14 GLN Chi-restraints excluded: chain J residue 16 LEU Chi-restraints excluded: chain J residue 38 GLU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 482 LYS Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 613 LEU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain J residue 721 SER Chi-restraints excluded: chain J residue 723 LEU Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain P residue 468 GLU Chi-restraints excluded: chain P residue 630 VAL Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 34 ARG Chi-restraints excluded: chain Q residue 128 ILE Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 249 MET Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 338 ILE Chi-restraints excluded: chain Q residue 411 VAL Chi-restraints excluded: chain Q residue 420 THR Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 76 LYS Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 189 VAL Chi-restraints excluded: chain Y residue 222 MET Chi-restraints excluded: chain Y residue 359 LEU Chi-restraints excluded: chain Y residue 371 ASN Chi-restraints excluded: chain Y residue 384 ARG Chi-restraints excluded: chain Y residue 389 VAL Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 543 GLN Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 129 LYS Chi-restraints excluded: chain U residue 197 HIS Chi-restraints excluded: chain U residue 210 CYS Chi-restraints excluded: chain U residue 219 LEU Chi-restraints excluded: chain U residue 249 GLN Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 291 LYS Chi-restraints excluded: chain U residue 445 LYS 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 240 GLU Chi-restraints excluded: chain V residue 300 MET Chi-restraints excluded: chain V residue 313 LYS Chi-restraints excluded: chain V residue 352 LEU Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 381 THR Chi-restraints excluded: chain V residue 418 CYS Chi-restraints excluded: chain V residue 435 MET Chi-restraints excluded: chain V residue 458 ARG Chi-restraints excluded: chain R residue 57 TRP Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 171 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 316 VAL Chi-restraints excluded: chain R residue 328 LEU Chi-restraints excluded: chain R residue 352 THR Chi-restraints excluded: chain R residue 405 LEU Chi-restraints excluded: chain R residue 440 THR Chi-restraints excluded: chain R residue 446 VAL Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 14 TRP Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 34 CYS Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 107 LYS Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 299 MET Chi-restraints excluded: chain Z residue 366 ILE Chi-restraints excluded: chain Z residue 447 LEU Chi-restraints excluded: chain Z residue 463 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 791 optimal weight: 30.0000 chunk 92 optimal weight: 2.9990 chunk 468 optimal weight: 2.9990 chunk 599 optimal weight: 0.9990 chunk 464 optimal weight: 0.6980 chunk 691 optimal weight: 4.9990 chunk 458 optimal weight: 2.9990 chunk 818 optimal weight: 3.9990 chunk 512 optimal weight: 0.6980 chunk 498 optimal weight: 0.6980 chunk 377 optimal weight: 1.9990 overall best weight: 1.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 104 ASN ** A 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 671 ASN A 718 ASN A1106 ASN A1182 ASN A1432 GLN A1881 GLN N 80 GLN N 186 GLN ** N 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 496 GLN ** I 604 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 676 ASN I 684 GLN ** I 696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 526 HIS S 382 ASN K 198 GLN K 213 ASN K 470 GLN M 66 HIS J 517 GLN J 599 ASN Q 383 ASN Q 393 GLN ** Y 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 374 GLN Y 442 GLN ** Y 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 163 GLN U 249 GLN U 321 HIS U 346 GLN U 395 ASN U 427 GLN U 448 GLN V 202 HIS V 211 ASN R 97 ASN R 158 GLN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 40 HIS ** Z 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 151 GLN Z 287 ASN Z 289 ASN Z 333 ASN ** Z 442 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7675 moved from start: 0.2817 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 68051 Z= 0.252 Angle : 0.604 18.730 92383 Z= 0.302 Chirality : 0.041 0.206 10508 Planarity : 0.004 0.071 11784 Dihedral : 4.180 59.071 9301 Min Nonbonded Distance : 2.360 Molprobity Statistics. All-atom Clashscore : 8.82 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.05 % Favored : 96.93 % Rotamer: Outliers : 4.21 % Allowed : 24.90 % Favored : 70.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.29 (0.09), residues: 8472 helix: 1.72 (0.07), residues: 5555 sheet: -0.21 (0.21), residues: 601 loop : -0.95 (0.13), residues: 2316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP N 232 HIS 0.014 0.001 HIS U 321 PHE 0.022 0.001 PHE A 441 TYR 0.032 0.002 TYR Z 192 ARG 0.013 0.001 ARG Z 330 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2307 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 2016 time to evaluate : 5.798 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: L 97 ARG cc_start: 0.8646 (mtt180) cc_final: 0.8172 (mtt180) REVERT: A 11 MET cc_start: 0.6450 (tpp) cc_final: 0.5755 (tpt) REVERT: A 17 LEU cc_start: 0.8033 (tp) cc_final: 0.7798 (tp) REVERT: A 72 GLU cc_start: 0.7485 (OUTLIER) cc_final: 0.7123 (tt0) REVERT: A 107 LYS cc_start: 0.8405 (tttt) cc_final: 0.8179 (ttmm) REVERT: A 217 LEU cc_start: 0.8346 (mp) cc_final: 0.8093 (mm) REVERT: A 223 LEU cc_start: 0.7686 (OUTLIER) cc_final: 0.7351 (tt) REVERT: A 264 ASN cc_start: 0.7883 (m-40) cc_final: 0.7568 (m-40) REVERT: A 415 GLU cc_start: 0.7624 (tt0) cc_final: 0.7326 (pt0) REVERT: A 450 LEU cc_start: 0.8311 (mt) cc_final: 0.8106 (mp) REVERT: A 455 VAL cc_start: 0.8715 (p) cc_final: 0.8460 (p) REVERT: A 459 GLU cc_start: 0.7449 (pp20) cc_final: 0.6835 (pp20) REVERT: A 471 VAL cc_start: 0.8778 (m) cc_final: 0.8506 (t) REVERT: A 508 LYS cc_start: 0.8225 (ttpt) cc_final: 0.7967 (ttpt) REVERT: A 598 GLU cc_start: 0.7272 (tp30) cc_final: 0.6938 (tp30) REVERT: A 710 LEU cc_start: 0.8611 (tt) cc_final: 0.8401 (tp) REVERT: A 712 ASN cc_start: 0.8178 (m110) cc_final: 0.7877 (m110) REVERT: A 719 VAL cc_start: 0.8747 (p) cc_final: 0.8444 (t) REVERT: A 784 CYS cc_start: 0.7727 (t) cc_final: 0.6825 (m) REVERT: A 788 GLU cc_start: 0.7351 (mp0) cc_final: 0.7037 (mp0) REVERT: A 809 ASP cc_start: 0.6963 (m-30) cc_final: 0.6706 (m-30) REVERT: A 855 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7715 (mt-10) REVERT: A 1061 GLU cc_start: 0.7044 (OUTLIER) cc_final: 0.6733 (pp20) REVERT: A 1070 LEU cc_start: 0.8334 (OUTLIER) cc_final: 0.7925 (tp) REVERT: A 1230 ILE cc_start: 0.8499 (pt) cc_final: 0.8203 (mt) REVERT: A 1286 GLU cc_start: 0.7080 (mm-30) cc_final: 0.6658 (mm-30) REVERT: A 1287 TYR cc_start: 0.7671 (m-10) cc_final: 0.7400 (m-10) REVERT: A 1314 ILE cc_start: 0.8785 (mm) cc_final: 0.8534 (mt) REVERT: A 1323 GLU cc_start: 0.8015 (tm-30) cc_final: 0.7710 (tm-30) REVERT: A 1427 ASP cc_start: 0.7816 (m-30) cc_final: 0.7434 (m-30) REVERT: A 1453 ASN cc_start: 0.6797 (p0) cc_final: 0.6406 (p0) REVERT: A 1549 GLU cc_start: 0.7120 (mm-30) cc_final: 0.6843 (mm-30) REVERT: A 1589 TYR cc_start: 0.8200 (t80) cc_final: 0.7921 (t80) REVERT: A 1667 LYS cc_start: 0.8295 (ttmm) cc_final: 0.8085 (ttmt) REVERT: A 1668 VAL cc_start: 0.8887 (OUTLIER) cc_final: 0.8579 (m) REVERT: A 1702 ARG cc_start: 0.8569 (mtp85) cc_final: 0.8354 (mtt180) REVERT: A 1743 SER cc_start: 0.8018 (p) cc_final: 0.7740 (t) REVERT: A 1802 ARG cc_start: 0.8616 (ptp90) cc_final: 0.8226 (ttp-110) REVERT: A 1853 ASP cc_start: 0.7460 (m-30) cc_final: 0.7202 (m-30) REVERT: A 1858 GLN cc_start: 0.7978 (tm-30) cc_final: 0.7621 (tm-30) REVERT: A 1868 VAL cc_start: 0.8742 (p) cc_final: 0.8529 (t) REVERT: A 1882 LEU cc_start: 0.8667 (mt) cc_final: 0.8457 (mt) REVERT: N 20 LEU cc_start: 0.8699 (mt) cc_final: 0.8489 (mp) REVERT: N 63 ARG cc_start: 0.8346 (ttm-80) cc_final: 0.7962 (ttm170) REVERT: N 82 ASP cc_start: 0.7569 (t0) cc_final: 0.7290 (t0) REVERT: N 97 GLN cc_start: 0.7193 (OUTLIER) cc_final: 0.6925 (mp10) REVERT: N 180 PHE cc_start: 0.8407 (t80) cc_final: 0.8116 (t80) REVERT: N 302 LYS cc_start: 0.8307 (ttmm) cc_final: 0.8000 (ttmm) REVERT: N 325 ARG cc_start: 0.8073 (ttm-80) cc_final: 0.7834 (ttp80) REVERT: N 334 ARG cc_start: 0.7890 (ptp90) cc_final: 0.7672 (ttm-80) REVERT: N 342 GLU cc_start: 0.7979 (tm-30) cc_final: 0.7714 (tm-30) REVERT: N 411 ASP cc_start: 0.7498 (p0) cc_final: 0.7025 (p0) REVERT: N 479 ASP cc_start: 0.8106 (t0) cc_final: 0.7735 (t0) REVERT: N 514 LEU cc_start: 0.7639 (tt) cc_final: 0.7376 (tm) REVERT: N 545 LEU cc_start: 0.8411 (tp) cc_final: 0.8192 (tt) REVERT: I 16 GLU cc_start: 0.7601 (tt0) cc_final: 0.7307 (tt0) REVERT: I 18 GLN cc_start: 0.7047 (tm-30) cc_final: 0.6410 (tm-30) REVERT: I 27 VAL cc_start: 0.8955 (p) cc_final: 0.8649 (t) REVERT: I 76 ASP cc_start: 0.7444 (p0) cc_final: 0.7212 (p0) REVERT: I 117 GLU cc_start: 0.7751 (tt0) cc_final: 0.7459 (tt0) REVERT: I 213 ASP cc_start: 0.7235 (t70) cc_final: 0.6803 (t0) REVERT: I 237 GLU cc_start: 0.7886 (pt0) cc_final: 0.7335 (pm20) REVERT: I 240 LEU cc_start: 0.7478 (mp) cc_final: 0.7267 (mt) REVERT: I 283 MET cc_start: 0.7034 (tpp) cc_final: 0.6715 (tpt) REVERT: I 289 LYS cc_start: 0.7937 (mmpt) cc_final: 0.7669 (mmmm) REVERT: I 303 GLU cc_start: 0.7496 (mt-10) cc_final: 0.7237 (tt0) REVERT: I 373 LYS cc_start: 0.8103 (mttm) cc_final: 0.7703 (mtpp) REVERT: I 415 LYS cc_start: 0.8550 (ttmm) cc_final: 0.8334 (ttpp) REVERT: I 420 TRP cc_start: 0.8540 (t60) cc_final: 0.8248 (t60) REVERT: I 422 TYR cc_start: 0.8038 (t80) cc_final: 0.7833 (t80) REVERT: I 425 MET cc_start: 0.7667 (OUTLIER) cc_final: 0.7344 (mtt) REVERT: I 450 GLU cc_start: 0.7371 (tp30) cc_final: 0.7160 (tp30) REVERT: I 480 LYS cc_start: 0.8020 (mtmm) cc_final: 0.7763 (mtmm) REVERT: I 498 TYR cc_start: 0.8244 (m-80) cc_final: 0.7849 (m-80) REVERT: I 535 GLN cc_start: 0.8170 (tt0) cc_final: 0.7876 (mt0) REVERT: I 548 MET cc_start: 0.8400 (mtp) cc_final: 0.8194 (mtt) REVERT: I 549 ASN cc_start: 0.7265 (m-40) cc_final: 0.6823 (m-40) REVERT: I 583 LEU cc_start: 0.8322 (OUTLIER) cc_final: 0.8059 (mm) REVERT: I 597 LYS cc_start: 0.7289 (tppp) cc_final: 0.6953 (tppp) REVERT: I 647 GLU cc_start: 0.7567 (tp30) cc_final: 0.6532 (tp30) REVERT: I 666 LEU cc_start: 0.8356 (tp) cc_final: 0.8033 (tt) REVERT: I 685 PHE cc_start: 0.7465 (t80) cc_final: 0.7093 (t80) REVERT: I 709 LYS cc_start: 0.8177 (ttpt) cc_final: 0.7928 (ttpt) REVERT: I 745 GLU cc_start: 0.7630 (mt-10) cc_final: 0.7376 (mt-10) REVERT: O 60 LEU cc_start: 0.7866 (OUTLIER) cc_final: 0.7638 (mp) REVERT: O 102 GLU cc_start: 0.7629 (mt-10) cc_final: 0.7382 (mp0) REVERT: O 117 ASP cc_start: 0.7753 (t0) cc_final: 0.7452 (t0) REVERT: O 166 GLU cc_start: 0.7289 (tm-30) cc_final: 0.6839 (tm-30) REVERT: O 252 GLU cc_start: 0.7929 (mp0) cc_final: 0.7623 (mp0) REVERT: O 334 SER cc_start: 0.7915 (m) cc_final: 0.7485 (t) REVERT: O 387 GLN cc_start: 0.8560 (tt0) cc_final: 0.8313 (tt0) REVERT: O 400 ASP cc_start: 0.7154 (m-30) cc_final: 0.6913 (m-30) REVERT: O 518 ARG cc_start: 0.8250 (OUTLIER) cc_final: 0.7984 (ttt180) REVERT: O 593 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.8097 (mtm180) REVERT: O 649 GLU cc_start: 0.8106 (mt-10) cc_final: 0.7848 (mt-10) REVERT: O 678 TYR cc_start: 0.8482 (m-10) cc_final: 0.8206 (m-80) REVERT: O 694 LEU cc_start: 0.7852 (OUTLIER) cc_final: 0.7560 (mt) REVERT: O 726 LYS cc_start: 0.8146 (mtmt) cc_final: 0.7899 (mmmm) REVERT: O 744 LEU cc_start: 0.8278 (mt) cc_final: 0.8058 (mp) REVERT: K 27 ASP cc_start: 0.7822 (t0) cc_final: 0.7579 (t0) REVERT: K 64 LYS cc_start: 0.8634 (mtpt) cc_final: 0.8432 (mtpp) REVERT: K 88 GLN cc_start: 0.7151 (OUTLIER) cc_final: 0.6530 (tm-30) REVERT: K 91 ASP cc_start: 0.7379 (m-30) cc_final: 0.6962 (m-30) REVERT: K 179 GLN cc_start: 0.8207 (tp-100) cc_final: 0.7965 (mm-40) REVERT: K 198 GLN cc_start: 0.7981 (OUTLIER) cc_final: 0.7601 (mm-40) REVERT: K 200 LEU cc_start: 0.8596 (tm) cc_final: 0.8137 (tt) REVERT: K 202 ARG cc_start: 0.8781 (ttm-80) cc_final: 0.8550 (ttm110) REVERT: K 206 GLU cc_start: 0.7214 (pp20) cc_final: 0.6512 (pp20) REVERT: K 208 LYS cc_start: 0.8422 (tttm) cc_final: 0.8101 (tmtp) REVERT: K 210 LYS cc_start: 0.8398 (mtmt) cc_final: 0.7938 (mtmm) REVERT: K 311 MET cc_start: 0.8378 (ptm) cc_final: 0.8050 (ttp) REVERT: K 331 LYS cc_start: 0.8092 (pttt) cc_final: 0.7857 (ptmm) REVERT: K 388 GLU cc_start: 0.7408 (pp20) cc_final: 0.7121 (pp20) REVERT: K 395 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8567 (mt) REVERT: K 414 GLN cc_start: 0.8263 (OUTLIER) cc_final: 0.8021 (mm110) REVERT: K 415 ASN cc_start: 0.7616 (m-40) cc_final: 0.7354 (m-40) REVERT: K 417 GLU cc_start: 0.7888 (mp0) cc_final: 0.7599 (mp0) REVERT: K 423 LYS cc_start: 0.8166 (tptp) cc_final: 0.7591 (tptp) REVERT: K 427 ASP cc_start: 0.7673 (m-30) cc_final: 0.7289 (m-30) REVERT: K 510 ARG cc_start: 0.7821 (ptp90) cc_final: 0.7611 (ptm160) REVERT: W 15 ASP cc_start: 0.7905 (m-30) cc_final: 0.7699 (m-30) REVERT: W 23 ARG cc_start: 0.7133 (OUTLIER) cc_final: 0.6881 (ttm-80) REVERT: H 86 VAL cc_start: 0.8608 (OUTLIER) cc_final: 0.8325 (t) REVERT: J 16 LEU cc_start: 0.7570 (OUTLIER) cc_final: 0.7268 (mt) REVERT: J 60 LEU cc_start: 0.8481 (OUTLIER) cc_final: 0.8277 (tt) REVERT: J 136 GLU cc_start: 0.6874 (mm-30) cc_final: 0.6520 (mm-30) REVERT: J 474 LEU cc_start: 0.8532 (tp) cc_final: 0.8281 (tt) REVERT: J 528 ILE cc_start: 0.8513 (tt) cc_final: 0.8205 (pt) REVERT: J 565 ASN cc_start: 0.8257 (p0) cc_final: 0.7935 (p0) REVERT: J 659 GLN cc_start: 0.7448 (tp40) cc_final: 0.7202 (mm-40) REVERT: P 62 LYS cc_start: 0.8319 (mmmm) cc_final: 0.8008 (mmmt) REVERT: P 89 GLU cc_start: 0.7600 (tm-30) cc_final: 0.7139 (tm-30) REVERT: P 117 THR cc_start: 0.8851 (OUTLIER) cc_final: 0.8620 (p) REVERT: P 129 ASP cc_start: 0.7352 (t70) cc_final: 0.7002 (t0) REVERT: P 463 MET cc_start: 0.8468 (tpp) cc_final: 0.8193 (mmm) REVERT: P 468 GLU cc_start: 0.7659 (OUTLIER) cc_final: 0.7389 (mp0) REVERT: P 507 ARG cc_start: 0.8235 (ttt-90) cc_final: 0.8033 (ttt-90) REVERT: P 568 GLU cc_start: 0.8275 (mp0) cc_final: 0.7624 (mp0) REVERT: P 581 ARG cc_start: 0.8084 (mpp80) cc_final: 0.7690 (mtp85) REVERT: P 630 VAL cc_start: 0.8735 (OUTLIER) cc_final: 0.8446 (t) REVERT: P 655 GLU cc_start: 0.8020 (tt0) cc_final: 0.7786 (tt0) REVERT: P 663 ASP cc_start: 0.7739 (m-30) cc_final: 0.7257 (m-30) REVERT: P 730 LYS cc_start: 0.8414 (tttp) cc_final: 0.8122 (ttmm) REVERT: P 735 LYS cc_start: 0.8444 (mttt) cc_final: 0.8159 (tppp) REVERT: P 748 LYS cc_start: 0.8211 (tmtt) cc_final: 0.7871 (ttpp) REVERT: Q 129 LYS cc_start: 0.8306 (mmmm) cc_final: 0.7972 (mmtp) REVERT: Q 155 GLU cc_start: 0.7784 (tp30) cc_final: 0.7395 (tp30) REVERT: Q 159 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8678 (mp) REVERT: Q 164 PHE cc_start: 0.8114 (t80) cc_final: 0.7852 (t80) REVERT: Q 179 GLN cc_start: 0.8360 (tp40) cc_final: 0.8098 (tp40) REVERT: Q 185 LEU cc_start: 0.8740 (tp) cc_final: 0.8510 (mm) REVERT: Q 195 ASN cc_start: 0.8005 (t0) cc_final: 0.7651 (t0) REVERT: Q 208 LYS cc_start: 0.8614 (ttmm) cc_final: 0.8266 (ttmm) REVERT: Q 236 SER cc_start: 0.8483 (t) cc_final: 0.8107 (p) REVERT: Q 321 ARG cc_start: 0.8416 (ttm110) cc_final: 0.8132 (ttm110) REVERT: Q 377 GLU cc_start: 0.8548 (mm-30) cc_final: 0.8007 (tp30) REVERT: Q 423 LYS cc_start: 0.8185 (tptt) cc_final: 0.7490 (tptp) REVERT: Q 427 ASP cc_start: 0.7755 (m-30) cc_final: 0.7403 (m-30) REVERT: Q 430 GLU cc_start: 0.7862 (tm-30) cc_final: 0.7623 (tm-30) REVERT: Q 500 ASP cc_start: 0.8079 (m-30) cc_final: 0.7860 (m-30) REVERT: Y 92 GLU cc_start: 0.7521 (pt0) cc_final: 0.7246 (pt0) REVERT: Y 100 TYR cc_start: 0.7074 (m-80) cc_final: 0.6747 (m-80) REVERT: Y 144 GLU cc_start: 0.7733 (tm-30) cc_final: 0.6993 (tm-30) REVERT: Y 336 ASP cc_start: 0.8256 (t70) cc_final: 0.7937 (t0) REVERT: Y 350 PHE cc_start: 0.8673 (t80) cc_final: 0.8448 (t80) REVERT: Y 355 TYR cc_start: 0.7925 (m-80) cc_final: 0.7388 (m-80) REVERT: Y 371 ASN cc_start: 0.6892 (OUTLIER) cc_final: 0.6500 (t0) REVERT: Y 384 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7982 (tmm160) REVERT: Y 418 LEU cc_start: 0.8166 (mm) cc_final: 0.7723 (mt) REVERT: Y 445 THR cc_start: 0.8650 (m) cc_final: 0.8387 (m) REVERT: Y 484 GLU cc_start: 0.8079 (tp30) cc_final: 0.7854 (tp30) REVERT: Y 517 ASP cc_start: 0.7818 (m-30) cc_final: 0.7543 (m-30) REVERT: Y 529 MET cc_start: 0.7620 (OUTLIER) cc_final: 0.7106 (mtm) REVERT: U 30 ARG cc_start: 0.7676 (ptp-110) cc_final: 0.7423 (ptp-110) REVERT: U 45 GLU cc_start: 0.7685 (mt-10) cc_final: 0.7391 (mt-10) REVERT: U 87 TYR cc_start: 0.8202 (t80) cc_final: 0.7725 (t80) REVERT: U 95 ASP cc_start: 0.7999 (m-30) cc_final: 0.7750 (m-30) REVERT: U 107 HIS cc_start: 0.8230 (t-90) cc_final: 0.7924 (t70) REVERT: U 252 GLN cc_start: 0.8331 (tp40) cc_final: 0.7790 (tp-100) REVERT: U 253 ASN cc_start: 0.8509 (t0) cc_final: 0.8205 (t0) REVERT: U 256 ASP cc_start: 0.7579 (m-30) cc_final: 0.7295 (m-30) REVERT: U 262 SER cc_start: 0.7728 (t) cc_final: 0.7517 (t) REVERT: U 288 GLU cc_start: 0.7735 (tm-30) cc_final: 0.7246 (tm-30) REVERT: U 312 MET cc_start: 0.8225 (mtp) cc_final: 0.7847 (mtp) REVERT: U 315 GLU cc_start: 0.7541 (mp0) cc_final: 0.7127 (mt-10) REVERT: U 332 GLU cc_start: 0.7915 (mp0) cc_final: 0.7710 (mp0) REVERT: U 371 MET cc_start: 0.8676 (ttm) cc_final: 0.8457 (ttm) REVERT: U 374 GLU cc_start: 0.8259 (mm-30) cc_final: 0.8055 (mp0) REVERT: U 386 GLN cc_start: 0.8310 (tp-100) cc_final: 0.8042 (tp40) REVERT: U 408 THR cc_start: 0.8329 (t) cc_final: 0.8120 (p) REVERT: U 432 ASP cc_start: 0.7474 (t70) cc_final: 0.7050 (t70) REVERT: U 445 LYS cc_start: 0.8246 (OUTLIER) cc_final: 0.8004 (mtmm) REVERT: U 454 LYS cc_start: 0.8140 (mtpt) cc_final: 0.7899 (mtpt) REVERT: U 490 TYR cc_start: 0.7683 (t80) cc_final: 0.7440 (t80) REVERT: V 100 ASP cc_start: 0.8124 (m-30) cc_final: 0.7879 (m-30) REVERT: V 128 LYS cc_start: 0.8656 (ttmm) cc_final: 0.8421 (ttmm) REVERT: V 160 LYS cc_start: 0.8524 (ttmt) cc_final: 0.8227 (mtpm) REVERT: V 243 LEU cc_start: 0.8267 (mm) cc_final: 0.8015 (mt) REVERT: V 325 GLU cc_start: 0.7065 (tp30) cc_final: 0.6738 (tp30) REVERT: V 359 LYS cc_start: 0.8600 (OUTLIER) cc_final: 0.8287 (mtmm) REVERT: V 435 MET cc_start: 0.8674 (OUTLIER) cc_final: 0.7654 (mmt) REVERT: V 451 GLU cc_start: 0.8040 (mp0) cc_final: 0.7646 (mp0) REVERT: V 488 GLN cc_start: 0.7119 (mt0) cc_final: 0.6750 (mt0) REVERT: R 277 LEU cc_start: 0.4826 (OUTLIER) cc_final: 0.4581 (pp) REVERT: Z 49 LEU cc_start: 0.8185 (OUTLIER) cc_final: 0.7831 (pp) REVERT: Z 63 MET cc_start: 0.7774 (mmp) cc_final: 0.7564 (mmm) REVERT: Z 85 ASP cc_start: 0.7616 (p0) cc_final: 0.7213 (p0) REVERT: Z 105 GLN cc_start: 0.8386 (tm-30) cc_final: 0.8093 (tm130) REVERT: Z 107 LYS cc_start: 0.8693 (OUTLIER) cc_final: 0.8162 (ttmm) REVERT: Z 198 GLN cc_start: 0.8213 (tp40) cc_final: 0.8013 (tp-100) REVERT: Z 253 ARG cc_start: 0.8030 (ptp-110) cc_final: 0.7754 (ptp90) REVERT: Z 274 LEU cc_start: 0.8788 (mt) cc_final: 0.8539 (mt) REVERT: Z 298 GLN cc_start: 0.7902 (pp30) cc_final: 0.7325 (pm20) REVERT: Z 305 ILE cc_start: 0.7903 (mp) cc_final: 0.7701 (mm) REVERT: Z 364 LYS cc_start: 0.7882 (tptt) cc_final: 0.7580 (tptp) outliers start: 291 outliers final: 174 residues processed: 2138 average time/residue: 1.4814 time to fit residues: 4171.7589 Evaluate side-chains 2177 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 1970 time to evaluate : 5.725 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 136 MET Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 72 GLU 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 173 LEU Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 223 LEU 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 789 LEU Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 838 THR Chi-restraints excluded: chain A residue 894 GLN Chi-restraints excluded: chain A residue 934 MET Chi-restraints excluded: chain A residue 942 ARG Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 1012 GLU Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1061 GLU Chi-restraints excluded: chain A residue 1070 LEU Chi-restraints excluded: chain A residue 1122 SER Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1311 SER Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1354 GLU Chi-restraints excluded: chain A residue 1624 VAL Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1652 MET Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1685 GLN Chi-restraints excluded: chain A residue 1688 LYS Chi-restraints excluded: chain A residue 1804 GLU Chi-restraints excluded: chain A residue 1918 PHE Chi-restraints excluded: chain A residue 1926 ARG Chi-restraints excluded: chain N residue 32 VAL Chi-restraints excluded: chain N residue 97 GLN Chi-restraints excluded: chain N residue 303 VAL Chi-restraints excluded: chain N residue 502 ILE Chi-restraints excluded: chain N residue 527 LEU Chi-restraints excluded: chain N residue 543 GLU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 97 LYS Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 161 SER Chi-restraints excluded: chain I residue 206 LEU Chi-restraints excluded: chain I residue 269 LEU Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 305 MET Chi-restraints excluded: chain I residue 326 THR Chi-restraints excluded: chain I residue 371 SER Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 425 MET Chi-restraints excluded: chain I residue 486 LEU Chi-restraints excluded: chain I residue 528 ARG Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 560 THR Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 587 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 651 VAL Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 60 LEU Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 243 LEU Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 359 VAL 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 458 VAL Chi-restraints excluded: chain O residue 500 ASN Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 510 CYS Chi-restraints excluded: chain O residue 517 ASP Chi-restraints excluded: chain O residue 518 ARG Chi-restraints excluded: chain O residue 542 GLU 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 636 ILE Chi-restraints excluded: chain O residue 638 GLU Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 694 LEU Chi-restraints excluded: chain O residue 736 LEU Chi-restraints excluded: chain S residue 323 THR Chi-restraints excluded: chain S residue 382 ASN Chi-restraints excluded: chain S residue 406 CYS Chi-restraints excluded: chain K residue 15 ASP Chi-restraints excluded: chain K residue 88 GLN Chi-restraints excluded: chain K residue 147 THR Chi-restraints excluded: chain K residue 177 THR Chi-restraints excluded: chain K residue 186 GLU Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 198 GLN Chi-restraints excluded: chain K residue 231 LEU Chi-restraints excluded: chain K residue 317 GLU Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 395 LEU Chi-restraints excluded: chain K residue 400 GLU Chi-restraints excluded: chain K residue 410 VAL Chi-restraints excluded: chain K residue 414 GLN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain W residue 23 ARG Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 53 GLN Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 14 GLN Chi-restraints excluded: chain J residue 16 LEU Chi-restraints excluded: chain J residue 38 GLU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 482 LYS Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain J residue 721 SER Chi-restraints excluded: chain J residue 723 LEU Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 468 GLU Chi-restraints excluded: chain P residue 493 SER Chi-restraints excluded: chain P residue 630 VAL Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 34 ARG Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 249 MET Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 411 VAL Chi-restraints excluded: chain Q residue 420 THR Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 76 LYS Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 209 LEU Chi-restraints excluded: chain Y residue 222 MET Chi-restraints excluded: chain Y residue 371 ASN Chi-restraints excluded: chain Y residue 373 VAL Chi-restraints excluded: chain Y residue 384 ARG Chi-restraints excluded: chain Y residue 389 VAL Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 469 LEU Chi-restraints excluded: chain Y residue 485 LEU Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 129 LYS Chi-restraints excluded: chain U residue 197 HIS Chi-restraints excluded: chain U residue 210 CYS Chi-restraints excluded: chain U residue 249 GLN Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 291 LYS Chi-restraints excluded: chain U residue 445 LYS Chi-restraints excluded: chain V residue 32 ILE 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 240 GLU Chi-restraints excluded: chain V residue 300 MET Chi-restraints excluded: chain V residue 313 LYS Chi-restraints excluded: chain V residue 352 LEU Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 381 THR Chi-restraints excluded: chain V residue 418 CYS Chi-restraints excluded: chain V residue 435 MET Chi-restraints excluded: chain R residue 57 TRP Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 171 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 277 LEU Chi-restraints excluded: chain R residue 316 VAL Chi-restraints excluded: chain R residue 328 LEU Chi-restraints excluded: chain R residue 352 THR Chi-restraints excluded: chain R residue 405 LEU Chi-restraints excluded: chain R residue 440 THR Chi-restraints excluded: chain R residue 446 VAL Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 14 TRP Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 34 CYS Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 107 LYS Chi-restraints excluded: chain Z residue 136 ILE Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 266 LEU Chi-restraints excluded: chain Z residue 366 ILE Chi-restraints excluded: chain Z residue 414 ILE Chi-restraints excluded: chain Z residue 447 LEU Chi-restraints excluded: chain Z residue 463 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 506 optimal weight: 0.5980 chunk 326 optimal weight: 0.8980 chunk 488 optimal weight: 0.9980 chunk 246 optimal weight: 5.9990 chunk 160 optimal weight: 0.9980 chunk 158 optimal weight: 4.9990 chunk 520 optimal weight: 2.9990 chunk 557 optimal weight: 0.9990 chunk 404 optimal weight: 5.9990 chunk 76 optimal weight: 1.9990 chunk 643 optimal weight: 2.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 33 ASN A 671 ASN A 718 ASN A1106 ASN A1182 ASN ** N 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 186 GLN ** I 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 496 GLN ** I 604 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 696 GLN ** O 211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 526 HIS S 382 ASN K 198 GLN K 213 ASN K 470 GLN M 66 HIS J 599 ASN P 517 GLN P 599 ASN Q 16 GLN Q 393 GLN ** Y 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 374 GLN Y 442 GLN Y 512 HIS Y 543 GLN U 163 GLN U 249 GLN U 321 HIS U 346 GLN U 395 ASN U 427 GLN U 448 GLN V 202 HIS V 211 ASN R 97 ASN R 158 GLN ** R 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 40 HIS ** Z 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 287 ASN ** Z 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7672 moved from start: 0.2917 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 68051 Z= 0.238 Angle : 0.612 17.840 92383 Z= 0.305 Chirality : 0.041 0.216 10508 Planarity : 0.004 0.067 11784 Dihedral : 4.181 59.504 9301 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.03 % Favored : 96.94 % Rotamer: Outliers : 4.01 % Allowed : 25.81 % Favored : 70.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.29 (0.09), residues: 8472 helix: 1.72 (0.07), residues: 5557 sheet: -0.20 (0.21), residues: 597 loop : -0.93 (0.13), residues: 2318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP N 232 HIS 0.014 0.001 HIS U 321 PHE 0.022 0.001 PHE A 441 TYR 0.031 0.001 TYR Z 192 ARG 0.012 0.001 ARG N 436 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2272 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1995 time to evaluate : 5.917 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 77 LEU cc_start: 0.8304 (tp) cc_final: 0.8103 (tt) REVERT: L 97 ARG cc_start: 0.8653 (mtt180) cc_final: 0.8122 (mtt180) REVERT: A 17 LEU cc_start: 0.8030 (tp) cc_final: 0.7800 (tp) REVERT: A 72 GLU cc_start: 0.7485 (OUTLIER) cc_final: 0.7019 (tt0) REVERT: A 107 LYS cc_start: 0.8424 (tttt) cc_final: 0.8195 (ttmm) REVERT: A 217 LEU cc_start: 0.8305 (mp) cc_final: 0.8075 (mm) REVERT: A 223 LEU cc_start: 0.7678 (OUTLIER) cc_final: 0.7330 (tt) REVERT: A 264 ASN cc_start: 0.7876 (m-40) cc_final: 0.7579 (m-40) REVERT: A 415 GLU cc_start: 0.7605 (tt0) cc_final: 0.7304 (pt0) REVERT: A 455 VAL cc_start: 0.8704 (p) cc_final: 0.8444 (p) REVERT: A 459 GLU cc_start: 0.7427 (pp20) cc_final: 0.6820 (pp20) REVERT: A 471 VAL cc_start: 0.8780 (m) cc_final: 0.8516 (t) REVERT: A 598 GLU cc_start: 0.7271 (tp30) cc_final: 0.6929 (tp30) REVERT: A 706 ASP cc_start: 0.8215 (m-30) cc_final: 0.7818 (m-30) REVERT: A 710 LEU cc_start: 0.8516 (tt) cc_final: 0.8262 (tp) REVERT: A 712 ASN cc_start: 0.8181 (m110) cc_final: 0.7878 (m110) REVERT: A 719 VAL cc_start: 0.8766 (p) cc_final: 0.8465 (t) REVERT: A 784 CYS cc_start: 0.7728 (t) cc_final: 0.6808 (m) REVERT: A 788 GLU cc_start: 0.7348 (mp0) cc_final: 0.7036 (mp0) REVERT: A 809 ASP cc_start: 0.6942 (m-30) cc_final: 0.6683 (m-30) REVERT: A 1061 GLU cc_start: 0.7026 (OUTLIER) cc_final: 0.6712 (pp20) REVERT: A 1065 GLU cc_start: 0.7064 (tm-30) cc_final: 0.6853 (pp20) REVERT: A 1230 ILE cc_start: 0.8483 (pt) cc_final: 0.8206 (mt) REVERT: A 1286 GLU cc_start: 0.7082 (mm-30) cc_final: 0.6600 (mm-30) REVERT: A 1287 TYR cc_start: 0.7660 (m-10) cc_final: 0.7363 (m-10) REVERT: A 1314 ILE cc_start: 0.8803 (mm) cc_final: 0.8530 (mt) REVERT: A 1323 GLU cc_start: 0.8014 (tm-30) cc_final: 0.7706 (tm-30) REVERT: A 1427 ASP cc_start: 0.7815 (m-30) cc_final: 0.7430 (m-30) REVERT: A 1453 ASN cc_start: 0.6770 (p0) cc_final: 0.6373 (p0) REVERT: A 1549 GLU cc_start: 0.7117 (mm-30) cc_final: 0.6832 (mm-30) REVERT: A 1589 TYR cc_start: 0.8190 (t80) cc_final: 0.7917 (t80) REVERT: A 1668 VAL cc_start: 0.8868 (OUTLIER) cc_final: 0.8573 (m) REVERT: A 1702 ARG cc_start: 0.8569 (mtp85) cc_final: 0.8358 (mtt180) REVERT: A 1743 SER cc_start: 0.8006 (p) cc_final: 0.7733 (t) REVERT: A 1802 ARG cc_start: 0.8638 (ptp90) cc_final: 0.8226 (ttp-110) REVERT: A 1853 ASP cc_start: 0.7466 (m-30) cc_final: 0.7263 (m-30) REVERT: A 1858 GLN cc_start: 0.7980 (tm-30) cc_final: 0.7630 (tm-30) REVERT: A 1868 VAL cc_start: 0.8742 (p) cc_final: 0.8520 (t) REVERT: A 1882 LEU cc_start: 0.8663 (mt) cc_final: 0.8453 (mt) REVERT: N 20 LEU cc_start: 0.8718 (mt) cc_final: 0.8506 (mp) REVERT: N 63 ARG cc_start: 0.8346 (ttm-80) cc_final: 0.7948 (ttm170) REVERT: N 82 ASP cc_start: 0.7565 (t0) cc_final: 0.7287 (t0) REVERT: N 97 GLN cc_start: 0.7207 (OUTLIER) cc_final: 0.6986 (mp10) REVERT: N 180 PHE cc_start: 0.8389 (t80) cc_final: 0.8080 (t80) REVERT: N 302 LYS cc_start: 0.8305 (ttmm) cc_final: 0.7987 (ttmm) REVERT: N 325 ARG cc_start: 0.8036 (ttm-80) cc_final: 0.7803 (ttp80) REVERT: N 334 ARG cc_start: 0.7911 (ptp90) cc_final: 0.7694 (ttm-80) REVERT: N 342 GLU cc_start: 0.7987 (tm-30) cc_final: 0.7714 (tm-30) REVERT: N 411 ASP cc_start: 0.7470 (p0) cc_final: 0.6992 (p0) REVERT: N 479 ASP cc_start: 0.8111 (t0) cc_final: 0.7743 (t0) REVERT: N 512 LYS cc_start: 0.7483 (mmtm) cc_final: 0.7269 (mmtm) REVERT: N 514 LEU cc_start: 0.7650 (tt) cc_final: 0.7386 (tm) REVERT: N 545 LEU cc_start: 0.8450 (tp) cc_final: 0.8210 (tt) REVERT: I 16 GLU cc_start: 0.7596 (tt0) cc_final: 0.6946 (tt0) REVERT: I 17 LYS cc_start: 0.8386 (tppp) cc_final: 0.8182 (tppp) REVERT: I 18 GLN cc_start: 0.7055 (tm-30) cc_final: 0.6429 (tm-30) REVERT: I 27 VAL cc_start: 0.8956 (p) cc_final: 0.8649 (t) REVERT: I 117 GLU cc_start: 0.7699 (tt0) cc_final: 0.7465 (tt0) REVERT: I 213 ASP cc_start: 0.7245 (t70) cc_final: 0.6804 (t0) REVERT: I 237 GLU cc_start: 0.7874 (pt0) cc_final: 0.7320 (pm20) REVERT: I 240 LEU cc_start: 0.7387 (mp) cc_final: 0.7176 (mt) REVERT: I 283 MET cc_start: 0.7019 (tpp) cc_final: 0.6713 (tpt) REVERT: I 289 LYS cc_start: 0.7934 (mmpt) cc_final: 0.7667 (mmmm) REVERT: I 303 GLU cc_start: 0.7493 (mt-10) cc_final: 0.7241 (tt0) REVERT: I 316 GLU cc_start: 0.7673 (pm20) cc_final: 0.7433 (mp0) REVERT: I 373 LYS cc_start: 0.8095 (mttm) cc_final: 0.7693 (mtpp) REVERT: I 415 LYS cc_start: 0.8552 (ttmm) cc_final: 0.8337 (ttpp) REVERT: I 420 TRP cc_start: 0.8542 (t60) cc_final: 0.8252 (t60) REVERT: I 422 TYR cc_start: 0.8032 (t80) cc_final: 0.7677 (t80) REVERT: I 425 MET cc_start: 0.7728 (OUTLIER) cc_final: 0.7414 (mtt) REVERT: I 426 LEU cc_start: 0.7661 (OUTLIER) cc_final: 0.7383 (mm) REVERT: I 450 GLU cc_start: 0.7371 (tp30) cc_final: 0.7165 (tp30) REVERT: I 472 VAL cc_start: 0.8014 (t) cc_final: 0.7771 (p) REVERT: I 478 TYR cc_start: 0.7972 (m-80) cc_final: 0.7546 (m-80) REVERT: I 498 TYR cc_start: 0.8236 (m-80) cc_final: 0.7886 (m-80) REVERT: I 535 GLN cc_start: 0.8189 (tt0) cc_final: 0.7896 (mt0) REVERT: I 561 ARG cc_start: 0.7952 (mtp85) cc_final: 0.7688 (ptp-170) REVERT: I 583 LEU cc_start: 0.8329 (OUTLIER) cc_final: 0.8060 (mm) REVERT: I 591 LEU cc_start: 0.7876 (OUTLIER) cc_final: 0.7469 (tm) REVERT: I 597 LYS cc_start: 0.7359 (tppp) cc_final: 0.7020 (tppp) REVERT: I 647 GLU cc_start: 0.7525 (tp30) cc_final: 0.6587 (tp30) REVERT: I 666 LEU cc_start: 0.8340 (tp) cc_final: 0.8026 (tt) REVERT: I 685 PHE cc_start: 0.7445 (t80) cc_final: 0.7042 (t80) REVERT: I 709 LYS cc_start: 0.8175 (ttpt) cc_final: 0.7932 (ttpt) REVERT: I 742 ARG cc_start: 0.8008 (ttm170) cc_final: 0.6942 (ttp-170) REVERT: I 745 GLU cc_start: 0.7680 (mt-10) cc_final: 0.7425 (mt-10) REVERT: O 60 LEU cc_start: 0.7871 (OUTLIER) cc_final: 0.7649 (mp) REVERT: O 102 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7394 (mp0) REVERT: O 117 ASP cc_start: 0.7745 (t0) cc_final: 0.7452 (t0) REVERT: O 166 GLU cc_start: 0.7279 (tm-30) cc_final: 0.6837 (tm-30) REVERT: O 252 GLU cc_start: 0.7912 (mp0) cc_final: 0.7633 (mp0) REVERT: O 326 GLU cc_start: 0.7573 (pt0) cc_final: 0.7360 (pt0) REVERT: O 334 SER cc_start: 0.7916 (m) cc_final: 0.7476 (t) REVERT: O 387 GLN cc_start: 0.8556 (tt0) cc_final: 0.8314 (tt0) REVERT: O 400 ASP cc_start: 0.7171 (m-30) cc_final: 0.6912 (m-30) REVERT: O 518 ARG cc_start: 0.8251 (OUTLIER) cc_final: 0.7978 (ttt180) REVERT: O 726 LYS cc_start: 0.8092 (mtmt) cc_final: 0.7856 (mmmm) REVERT: O 743 GLU cc_start: 0.7622 (pp20) cc_final: 0.7213 (pp20) REVERT: O 744 LEU cc_start: 0.8274 (mt) cc_final: 0.8013 (mp) REVERT: K 18 GLN cc_start: 0.7485 (OUTLIER) cc_final: 0.7249 (mt0) REVERT: K 27 ASP cc_start: 0.7820 (t0) cc_final: 0.7576 (t0) REVERT: K 91 ASP cc_start: 0.7383 (m-30) cc_final: 0.7039 (m-30) REVERT: K 140 TYR cc_start: 0.8390 (m-80) cc_final: 0.8178 (m-80) REVERT: K 198 GLN cc_start: 0.7965 (OUTLIER) cc_final: 0.7709 (mm-40) REVERT: K 200 LEU cc_start: 0.8575 (tm) cc_final: 0.8276 (tt) REVERT: K 206 GLU cc_start: 0.7197 (pp20) cc_final: 0.6725 (pp20) REVERT: K 208 LYS cc_start: 0.8418 (tttm) cc_final: 0.8119 (tmtp) REVERT: K 210 LYS cc_start: 0.8409 (mtmt) cc_final: 0.7948 (mtmp) REVERT: K 311 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8034 (ttp) REVERT: K 331 LYS cc_start: 0.8082 (pttt) cc_final: 0.7846 (ptmm) REVERT: K 364 MET cc_start: 0.8560 (mtp) cc_final: 0.8328 (mtm) REVERT: K 388 GLU cc_start: 0.7404 (pp20) cc_final: 0.7122 (pp20) REVERT: K 395 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8559 (mt) REVERT: K 415 ASN cc_start: 0.7594 (m-40) cc_final: 0.7350 (m-40) REVERT: K 417 GLU cc_start: 0.7884 (mp0) cc_final: 0.7594 (mp0) REVERT: K 423 LYS cc_start: 0.8154 (tptp) cc_final: 0.7582 (tptp) REVERT: K 427 ASP cc_start: 0.7675 (m-30) cc_final: 0.7280 (m-30) REVERT: K 430 GLU cc_start: 0.8097 (tm-30) cc_final: 0.7826 (tm-30) REVERT: W 15 ASP cc_start: 0.7932 (m-30) cc_final: 0.7713 (m-30) REVERT: W 23 ARG cc_start: 0.7149 (OUTLIER) cc_final: 0.6893 (ttm-80) REVERT: H 86 VAL cc_start: 0.8584 (OUTLIER) cc_final: 0.8293 (t) REVERT: J 16 LEU cc_start: 0.7578 (OUTLIER) cc_final: 0.7274 (mt) REVERT: J 60 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.8265 (tt) REVERT: J 136 GLU cc_start: 0.6879 (mm-30) cc_final: 0.6512 (mm-30) REVERT: J 474 LEU cc_start: 0.8530 (tp) cc_final: 0.8295 (tt) REVERT: J 528 ILE cc_start: 0.8505 (tt) cc_final: 0.8217 (pt) REVERT: J 565 ASN cc_start: 0.8261 (p0) cc_final: 0.8001 (p0) REVERT: P 62 LYS cc_start: 0.8366 (mmmm) cc_final: 0.8052 (mmmt) REVERT: P 89 GLU cc_start: 0.7605 (tm-30) cc_final: 0.7134 (tm-30) REVERT: P 117 THR cc_start: 0.8847 (OUTLIER) cc_final: 0.8614 (p) REVERT: P 129 ASP cc_start: 0.7340 (t70) cc_final: 0.6973 (t0) REVERT: P 463 MET cc_start: 0.8470 (tpp) cc_final: 0.8197 (mmm) REVERT: P 468 GLU cc_start: 0.7662 (OUTLIER) cc_final: 0.7390 (mp0) REVERT: P 561 ASP cc_start: 0.7545 (p0) cc_final: 0.7267 (p0) REVERT: P 568 GLU cc_start: 0.8264 (mp0) cc_final: 0.7648 (mp0) REVERT: P 581 ARG cc_start: 0.8046 (mpp80) cc_final: 0.7656 (mtp85) REVERT: P 630 VAL cc_start: 0.8780 (OUTLIER) cc_final: 0.8509 (t) REVERT: P 655 GLU cc_start: 0.8003 (tt0) cc_final: 0.7771 (tt0) REVERT: P 663 ASP cc_start: 0.7743 (m-30) cc_final: 0.7257 (m-30) REVERT: P 730 LYS cc_start: 0.8398 (tttp) cc_final: 0.8008 (ttmm) REVERT: P 735 LYS cc_start: 0.8438 (mttt) cc_final: 0.8169 (tppp) REVERT: P 748 LYS cc_start: 0.8212 (tmtt) cc_final: 0.7870 (ttpp) REVERT: P 758 MET cc_start: 0.7076 (tpp) cc_final: 0.6728 (tpp) REVERT: Q 129 LYS cc_start: 0.8293 (mmmm) cc_final: 0.7965 (mmtp) REVERT: Q 155 GLU cc_start: 0.7787 (tp30) cc_final: 0.7397 (tp30) REVERT: Q 159 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8682 (mp) REVERT: Q 164 PHE cc_start: 0.8122 (t80) cc_final: 0.7860 (t80) REVERT: Q 175 MET cc_start: 0.7968 (ptp) cc_final: 0.7706 (ptp) REVERT: Q 179 GLN cc_start: 0.8349 (tp40) cc_final: 0.8069 (tp40) REVERT: Q 185 LEU cc_start: 0.8740 (tp) cc_final: 0.8512 (mm) REVERT: Q 195 ASN cc_start: 0.7994 (t0) cc_final: 0.7631 (t0) REVERT: Q 208 LYS cc_start: 0.8611 (ttmm) cc_final: 0.8327 (ttmm) REVERT: Q 236 SER cc_start: 0.8493 (t) cc_final: 0.8112 (p) REVERT: Q 321 ARG cc_start: 0.8410 (ttm110) cc_final: 0.8117 (ttm110) REVERT: Q 354 MET cc_start: 0.8192 (OUTLIER) cc_final: 0.7824 (mpp) REVERT: Q 377 GLU cc_start: 0.8550 (mm-30) cc_final: 0.7789 (mm-30) REVERT: Q 423 LYS cc_start: 0.8181 (tptt) cc_final: 0.7514 (tptp) REVERT: Q 427 ASP cc_start: 0.7782 (m-30) cc_final: 0.7442 (m-30) REVERT: Q 430 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7612 (tm-30) REVERT: Q 469 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7889 (tpm-80) REVERT: Q 500 ASP cc_start: 0.8071 (m-30) cc_final: 0.7861 (m-30) REVERT: Y 92 GLU cc_start: 0.7528 (pt0) cc_final: 0.7255 (pt0) REVERT: Y 100 TYR cc_start: 0.7082 (m-80) cc_final: 0.6747 (m-80) REVERT: Y 144 GLU cc_start: 0.7650 (tm-30) cc_final: 0.7359 (tm-30) REVERT: Y 336 ASP cc_start: 0.8335 (t70) cc_final: 0.7948 (t0) REVERT: Y 350 PHE cc_start: 0.8667 (t80) cc_final: 0.8443 (t80) REVERT: Y 355 TYR cc_start: 0.7926 (m-80) cc_final: 0.7292 (m-80) REVERT: Y 371 ASN cc_start: 0.6902 (OUTLIER) cc_final: 0.6521 (t0) REVERT: Y 385 ASN cc_start: 0.8136 (m-40) cc_final: 0.7187 (t0) REVERT: Y 418 LEU cc_start: 0.8156 (mm) cc_final: 0.7722 (mt) REVERT: Y 445 THR cc_start: 0.8646 (m) cc_final: 0.8377 (m) REVERT: Y 484 GLU cc_start: 0.8087 (tp30) cc_final: 0.7858 (tp30) REVERT: Y 517 ASP cc_start: 0.7829 (m-30) cc_final: 0.7549 (m-30) REVERT: Y 529 MET cc_start: 0.7594 (OUTLIER) cc_final: 0.7191 (mtm) REVERT: U 45 GLU cc_start: 0.7678 (mt-10) cc_final: 0.7398 (mt-10) REVERT: U 79 GLU cc_start: 0.7218 (pt0) cc_final: 0.7008 (pt0) REVERT: U 87 TYR cc_start: 0.8203 (t80) cc_final: 0.7774 (t80) REVERT: U 95 ASP cc_start: 0.8013 (m-30) cc_final: 0.7788 (m-30) REVERT: U 107 HIS cc_start: 0.8204 (t-90) cc_final: 0.7905 (t70) REVERT: U 252 GLN cc_start: 0.8332 (tp40) cc_final: 0.7786 (tp-100) REVERT: U 253 ASN cc_start: 0.8501 (t0) cc_final: 0.8268 (t0) REVERT: U 256 ASP cc_start: 0.7583 (m-30) cc_final: 0.7301 (m-30) REVERT: U 288 GLU cc_start: 0.7743 (tm-30) cc_final: 0.7308 (tm-30) REVERT: U 332 GLU cc_start: 0.7922 (mp0) cc_final: 0.7703 (mp0) REVERT: U 371 MET cc_start: 0.8670 (ttm) cc_final: 0.8458 (ttm) REVERT: U 374 GLU cc_start: 0.8265 (mm-30) cc_final: 0.8051 (mp0) REVERT: U 386 GLN cc_start: 0.8312 (tp-100) cc_final: 0.8045 (tp-100) REVERT: U 432 ASP cc_start: 0.7505 (t70) cc_final: 0.7102 (t70) REVERT: U 445 LYS cc_start: 0.8230 (OUTLIER) cc_final: 0.7985 (mtmm) REVERT: U 454 LYS cc_start: 0.8159 (mtpt) cc_final: 0.7907 (mtpt) REVERT: U 490 TYR cc_start: 0.7636 (t80) cc_final: 0.7432 (t80) REVERT: V 87 TYR cc_start: 0.8202 (t80) cc_final: 0.7702 (t80) REVERT: V 100 ASP cc_start: 0.8130 (m-30) cc_final: 0.7894 (m-30) REVERT: V 128 LYS cc_start: 0.8653 (ttmm) cc_final: 0.8413 (ttmm) REVERT: V 160 LYS cc_start: 0.8524 (ttmt) cc_final: 0.8228 (mtpm) REVERT: V 243 LEU cc_start: 0.8253 (mm) cc_final: 0.7994 (mt) REVERT: V 263 SER cc_start: 0.8239 (t) cc_final: 0.7952 (p) REVERT: V 284 SER cc_start: 0.8397 (OUTLIER) cc_final: 0.8138 (p) REVERT: V 293 ASP cc_start: 0.7631 (t0) cc_final: 0.7293 (t0) REVERT: V 359 LYS cc_start: 0.8599 (OUTLIER) cc_final: 0.8289 (mtmm) REVERT: V 451 GLU cc_start: 0.8040 (mp0) cc_final: 0.7617 (mp0) REVERT: V 488 GLN cc_start: 0.7117 (mt0) cc_final: 0.6748 (mt0) REVERT: R 6 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7019 (tp30) REVERT: R 277 LEU cc_start: 0.5171 (OUTLIER) cc_final: 0.4928 (pp) REVERT: Z 49 LEU cc_start: 0.8171 (OUTLIER) cc_final: 0.7835 (pp) REVERT: Z 63 MET cc_start: 0.7783 (mmp) cc_final: 0.7509 (mmm) REVERT: Z 85 ASP cc_start: 0.7604 (p0) cc_final: 0.7194 (p0) REVERT: Z 105 GLN cc_start: 0.8381 (tm-30) cc_final: 0.8099 (tm130) REVERT: Z 107 LYS cc_start: 0.8692 (OUTLIER) cc_final: 0.8149 (ttmm) REVERT: Z 253 ARG cc_start: 0.8030 (ptp-110) cc_final: 0.7732 (ptp90) REVERT: Z 298 GLN cc_start: 0.7938 (pp30) cc_final: 0.7376 (pm20) REVERT: Z 301 ASP cc_start: 0.7600 (t0) cc_final: 0.7359 (m-30) REVERT: Z 364 LYS cc_start: 0.7899 (tptt) cc_final: 0.7572 (tptp) outliers start: 277 outliers final: 181 residues processed: 2117 average time/residue: 1.4528 time to fit residues: 4011.6145 Evaluate side-chains 2175 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 215 poor density : 1960 time to evaluate : 5.709 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 136 MET Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 72 GLU 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 219 GLU Chi-restraints excluded: chain A residue 223 LEU Chi-restraints excluded: chain A residue 257 MET 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 789 LEU Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 838 THR Chi-restraints excluded: chain A residue 877 ILE Chi-restraints excluded: chain A residue 894 GLN Chi-restraints excluded: chain A residue 942 ARG Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1061 GLU Chi-restraints excluded: chain A residue 1070 LEU Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1354 GLU Chi-restraints excluded: chain A residue 1402 GLU Chi-restraints excluded: chain A residue 1624 VAL Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1652 MET Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1685 GLN Chi-restraints excluded: chain A residue 1688 LYS Chi-restraints excluded: chain A residue 1804 GLU Chi-restraints excluded: chain A residue 1926 ARG Chi-restraints excluded: chain N residue 32 VAL Chi-restraints excluded: chain N residue 97 GLN Chi-restraints excluded: chain N residue 215 LEU Chi-restraints excluded: chain N residue 303 VAL Chi-restraints excluded: chain N residue 527 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 97 LYS Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 161 SER Chi-restraints excluded: chain I residue 206 LEU Chi-restraints excluded: chain I residue 269 LEU Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 305 MET Chi-restraints excluded: chain I residue 326 THR Chi-restraints excluded: chain I residue 371 SER Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 425 MET Chi-restraints excluded: chain I residue 426 LEU Chi-restraints excluded: chain I residue 486 LEU Chi-restraints excluded: chain I residue 528 ARG Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 560 THR Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 587 LEU Chi-restraints excluded: chain I residue 591 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 651 VAL Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 60 LEU Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 118 SER Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 243 LEU Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 359 VAL 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 458 VAL Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 510 CYS Chi-restraints excluded: chain O residue 517 ASP Chi-restraints excluded: chain O residue 518 ARG Chi-restraints excluded: chain O residue 542 GLU Chi-restraints excluded: chain O residue 574 LEU Chi-restraints excluded: chain O residue 624 VAL Chi-restraints excluded: chain O residue 636 ILE Chi-restraints excluded: chain O residue 638 GLU Chi-restraints excluded: chain O residue 641 LEU Chi-restraints excluded: chain O residue 704 VAL Chi-restraints excluded: chain O residue 736 LEU Chi-restraints excluded: chain S residue 323 THR Chi-restraints excluded: chain S residue 382 ASN Chi-restraints excluded: chain S residue 406 CYS Chi-restraints excluded: chain K residue 18 GLN Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain K residue 147 THR Chi-restraints excluded: chain K residue 177 THR Chi-restraints excluded: chain K residue 186 GLU Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 198 GLN Chi-restraints excluded: chain K residue 231 LEU Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 317 GLU Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 384 SER Chi-restraints excluded: chain K residue 395 LEU Chi-restraints excluded: chain K residue 400 GLU Chi-restraints excluded: chain K residue 410 VAL Chi-restraints excluded: chain K residue 414 GLN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain W residue 23 ARG Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 53 GLN Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 14 GLN Chi-restraints excluded: chain J residue 16 LEU Chi-restraints excluded: chain J residue 38 GLU Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 129 ASP Chi-restraints excluded: chain J residue 482 LYS Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 170 PHE Chi-restraints excluded: chain P residue 468 GLU Chi-restraints excluded: chain P residue 493 SER Chi-restraints excluded: chain P residue 613 LEU Chi-restraints excluded: chain P residue 630 VAL Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 34 ARG Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 165 GLU Chi-restraints excluded: chain Q residue 249 MET Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 338 ILE Chi-restraints excluded: chain Q residue 354 MET Chi-restraints excluded: chain Q residue 411 VAL Chi-restraints excluded: chain Q residue 420 THR Chi-restraints excluded: chain Q residue 469 ARG Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 76 LYS Chi-restraints excluded: chain Y residue 196 LEU Chi-restraints excluded: chain Y residue 209 LEU Chi-restraints excluded: chain Y residue 222 MET Chi-restraints excluded: chain Y residue 371 ASN Chi-restraints excluded: chain Y residue 373 VAL Chi-restraints excluded: chain Y residue 389 VAL Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 485 LEU Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain Y residue 543 GLN Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 129 LYS Chi-restraints excluded: chain U residue 197 HIS Chi-restraints excluded: chain U residue 210 CYS Chi-restraints excluded: chain U residue 249 GLN Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 291 LYS Chi-restraints excluded: chain U residue 445 LYS Chi-restraints excluded: chain V residue 32 ILE 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 240 GLU Chi-restraints excluded: chain V residue 284 SER Chi-restraints excluded: chain V residue 300 MET Chi-restraints excluded: chain V residue 301 ASP Chi-restraints excluded: chain V residue 313 LYS Chi-restraints excluded: chain V residue 352 LEU Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 381 THR Chi-restraints excluded: chain V residue 408 THR Chi-restraints excluded: chain V residue 418 CYS Chi-restraints excluded: chain R residue 6 GLU Chi-restraints excluded: chain R residue 57 TRP Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 159 LYS Chi-restraints excluded: chain R residue 171 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 277 LEU Chi-restraints excluded: chain R residue 316 VAL Chi-restraints excluded: chain R residue 328 LEU Chi-restraints excluded: chain R residue 352 THR Chi-restraints excluded: chain R residue 405 LEU Chi-restraints excluded: chain R residue 440 THR Chi-restraints excluded: chain R residue 446 VAL Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 14 TRP Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 34 CYS Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 107 LYS Chi-restraints excluded: chain Z residue 136 ILE Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 266 LEU Chi-restraints excluded: chain Z residue 366 ILE Chi-restraints excluded: chain Z residue 414 ILE Chi-restraints excluded: chain Z residue 447 LEU Chi-restraints excluded: chain Z residue 463 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 744 optimal weight: 0.7980 chunk 783 optimal weight: 50.0000 chunk 715 optimal weight: 1.9990 chunk 762 optimal weight: 0.8980 chunk 458 optimal weight: 2.9990 chunk 332 optimal weight: 8.9990 chunk 598 optimal weight: 0.6980 chunk 234 optimal weight: 0.6980 chunk 689 optimal weight: 1.9990 chunk 721 optimal weight: 0.7980 chunk 759 optimal weight: 0.7980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 671 ASN A 718 ASN A1106 ASN A1182 ASN A1432 GLN ** N 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 496 GLN I 531 ASN ** I 604 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 696 GLN O 42 ASN ** O 211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 440 GLN O 526 HIS K 45 GLN K 213 ASN K 470 GLN J 599 ASN P 599 ASN Q 383 ASN Q 393 GLN ** Y 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 374 GLN Y 442 GLN Y 490 GLN U 163 GLN U 249 GLN ** U 321 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 346 GLN U 395 ASN U 427 GLN U 448 GLN V 202 HIS V 211 ASN R 65 ASN R 97 ASN R 401 GLN ** Z 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 287 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7666 moved from start: 0.3001 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 68051 Z= 0.222 Angle : 0.620 17.681 92383 Z= 0.309 Chirality : 0.041 0.226 10508 Planarity : 0.004 0.099 11784 Dihedral : 4.178 58.840 9301 Min Nonbonded Distance : 2.345 Molprobity Statistics. All-atom Clashscore : 9.02 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.99 % Favored : 96.99 % Rotamer: Outliers : 3.60 % Allowed : 26.65 % Favored : 69.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: 1.31 (0.09), residues: 8472 helix: 1.73 (0.07), residues: 5556 sheet: -0.17 (0.21), residues: 600 loop : -0.93 (0.13), residues: 2316 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 0.025 0.001 PHE K 203 TYR 0.030 0.001 TYR Z 192 ARG 0.017 0.001 ARG Z 330 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2217 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1968 time to evaluate : 6.073 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: L 97 ARG cc_start: 0.8644 (mtt180) cc_final: 0.8128 (mtt180) REVERT: A 17 LEU cc_start: 0.8023 (tp) cc_final: 0.7793 (tp) REVERT: A 72 GLU cc_start: 0.7484 (OUTLIER) cc_final: 0.6992 (tt0) REVERT: A 107 LYS cc_start: 0.8406 (tttt) cc_final: 0.8186 (ttmm) REVERT: A 223 LEU cc_start: 0.7675 (OUTLIER) cc_final: 0.7320 (tt) REVERT: A 264 ASN cc_start: 0.7799 (m-40) cc_final: 0.7520 (m-40) REVERT: A 415 GLU cc_start: 0.7581 (tt0) cc_final: 0.7277 (pt0) REVERT: A 455 VAL cc_start: 0.8695 (p) cc_final: 0.8438 (p) REVERT: A 459 GLU cc_start: 0.7424 (pp20) cc_final: 0.6807 (pp20) REVERT: A 471 VAL cc_start: 0.8761 (m) cc_final: 0.8510 (t) REVERT: A 508 LYS cc_start: 0.8217 (ttpt) cc_final: 0.7926 (tttt) REVERT: A 598 GLU cc_start: 0.7254 (tp30) cc_final: 0.6933 (tp30) REVERT: A 712 ASN cc_start: 0.8173 (m110) cc_final: 0.7868 (m110) REVERT: A 719 VAL cc_start: 0.8725 (p) cc_final: 0.8414 (t) REVERT: A 784 CYS cc_start: 0.7725 (t) cc_final: 0.6777 (m) REVERT: A 788 GLU cc_start: 0.7338 (mp0) cc_final: 0.7039 (mp0) REVERT: A 809 ASP cc_start: 0.6930 (m-30) cc_final: 0.6698 (m-30) REVERT: A 934 MET cc_start: 0.8233 (OUTLIER) cc_final: 0.7941 (mtm) REVERT: A 1061 GLU cc_start: 0.7015 (OUTLIER) cc_final: 0.6701 (pp20) REVERT: A 1065 GLU cc_start: 0.7172 (tm-30) cc_final: 0.6964 (pp20) REVERT: A 1230 ILE cc_start: 0.8476 (pt) cc_final: 0.8203 (mt) REVERT: A 1286 GLU cc_start: 0.7087 (mm-30) cc_final: 0.6596 (mm-30) REVERT: A 1287 TYR cc_start: 0.7686 (m-10) cc_final: 0.7400 (m-10) REVERT: A 1323 GLU cc_start: 0.8012 (tm-30) cc_final: 0.7704 (tm-30) REVERT: A 1427 ASP cc_start: 0.7810 (m-30) cc_final: 0.7424 (m-30) REVERT: A 1453 ASN cc_start: 0.6730 (p0) cc_final: 0.6329 (p0) REVERT: A 1549 GLU cc_start: 0.7110 (mm-30) cc_final: 0.6821 (mm-30) REVERT: A 1589 TYR cc_start: 0.8175 (t80) cc_final: 0.7855 (t80) REVERT: A 1668 VAL cc_start: 0.8880 (OUTLIER) cc_final: 0.8547 (m) REVERT: A 1702 ARG cc_start: 0.8560 (mtp85) cc_final: 0.8350 (mtt180) REVERT: A 1743 SER cc_start: 0.8001 (p) cc_final: 0.7730 (t) REVERT: A 1766 GLU cc_start: 0.7296 (tm-30) cc_final: 0.7066 (pp20) REVERT: A 1802 ARG cc_start: 0.8646 (ptp90) cc_final: 0.8113 (ttp-110) REVERT: A 1868 VAL cc_start: 0.8739 (p) cc_final: 0.8527 (t) REVERT: A 1882 LEU cc_start: 0.8664 (mt) cc_final: 0.8454 (mt) REVERT: N 20 LEU cc_start: 0.8678 (mt) cc_final: 0.8462 (mp) REVERT: N 63 ARG cc_start: 0.8327 (ttm-80) cc_final: 0.7925 (ttm170) REVERT: N 82 ASP cc_start: 0.7555 (t0) cc_final: 0.7270 (t0) REVERT: N 97 GLN cc_start: 0.7170 (OUTLIER) cc_final: 0.6861 (mp10) REVERT: N 180 PHE cc_start: 0.8388 (t80) cc_final: 0.8082 (t80) REVERT: N 325 ARG cc_start: 0.8019 (ttm-80) cc_final: 0.7805 (ttp80) REVERT: N 330 ARG cc_start: 0.8341 (mtm180) cc_final: 0.8122 (mtm180) REVERT: N 334 ARG cc_start: 0.7882 (ptp90) cc_final: 0.7631 (ttm-80) REVERT: N 338 SER cc_start: 0.8484 (m) cc_final: 0.8140 (p) REVERT: N 342 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7716 (tm-30) REVERT: N 411 ASP cc_start: 0.7453 (p0) cc_final: 0.6972 (p0) REVERT: N 479 ASP cc_start: 0.8110 (t0) cc_final: 0.7745 (t0) REVERT: N 512 LYS cc_start: 0.7470 (mmtm) cc_final: 0.7267 (mmtm) REVERT: N 514 LEU cc_start: 0.7650 (tt) cc_final: 0.7386 (tm) REVERT: N 545 LEU cc_start: 0.8383 (tp) cc_final: 0.8160 (tt) REVERT: I 16 GLU cc_start: 0.7592 (tt0) cc_final: 0.6959 (tt0) REVERT: I 18 GLN cc_start: 0.7055 (tm-30) cc_final: 0.6429 (tm-30) REVERT: I 117 GLU cc_start: 0.7693 (tt0) cc_final: 0.7443 (tt0) REVERT: I 213 ASP cc_start: 0.7134 (t70) cc_final: 0.6688 (t0) REVERT: I 240 LEU cc_start: 0.7387 (mp) cc_final: 0.7151 (mt) REVERT: I 283 MET cc_start: 0.7020 (tpp) cc_final: 0.6720 (tpt) REVERT: I 289 LYS cc_start: 0.7926 (mmpt) cc_final: 0.7652 (mmmm) REVERT: I 373 LYS cc_start: 0.8074 (mttm) cc_final: 0.7689 (mtpp) REVERT: I 402 GLU cc_start: 0.8000 (tt0) cc_final: 0.7724 (tt0) REVERT: I 415 LYS cc_start: 0.8557 (ttmm) cc_final: 0.8339 (ttpp) REVERT: I 420 TRP cc_start: 0.8533 (t60) cc_final: 0.8224 (t60) REVERT: I 422 TYR cc_start: 0.8030 (t80) cc_final: 0.7668 (t80) REVERT: I 426 LEU cc_start: 0.7591 (OUTLIER) cc_final: 0.7313 (mm) REVERT: I 450 GLU cc_start: 0.7375 (tp30) cc_final: 0.7164 (tp30) REVERT: I 472 VAL cc_start: 0.8075 (t) cc_final: 0.7819 (p) REVERT: I 478 TYR cc_start: 0.7980 (m-80) cc_final: 0.7635 (m-80) REVERT: I 498 TYR cc_start: 0.8224 (m-80) cc_final: 0.7813 (m-80) REVERT: I 583 LEU cc_start: 0.8320 (OUTLIER) cc_final: 0.8048 (mm) REVERT: I 591 LEU cc_start: 0.7856 (OUTLIER) cc_final: 0.7456 (tm) REVERT: I 597 LYS cc_start: 0.7422 (tppp) cc_final: 0.7060 (tppp) REVERT: I 647 GLU cc_start: 0.7528 (tp30) cc_final: 0.6583 (tp30) REVERT: I 666 LEU cc_start: 0.8319 (tp) cc_final: 0.8011 (tt) REVERT: I 685 PHE cc_start: 0.7459 (t80) cc_final: 0.6999 (t80) REVERT: I 709 LYS cc_start: 0.8165 (ttpt) cc_final: 0.7934 (ttpt) REVERT: I 742 ARG cc_start: 0.7960 (ttm170) cc_final: 0.6952 (ttp-170) REVERT: I 745 GLU cc_start: 0.7693 (mt-10) cc_final: 0.7438 (mt-10) REVERT: O 60 LEU cc_start: 0.7875 (OUTLIER) cc_final: 0.7634 (mp) REVERT: O 62 GLN cc_start: 0.7829 (mm-40) cc_final: 0.7352 (mp10) REVERT: O 102 GLU cc_start: 0.7614 (mt-10) cc_final: 0.7402 (mp0) REVERT: O 117 ASP cc_start: 0.7738 (t0) cc_final: 0.7443 (t0) REVERT: O 166 GLU cc_start: 0.7259 (tm-30) cc_final: 0.6812 (tm-30) REVERT: O 252 GLU cc_start: 0.7897 (mp0) cc_final: 0.7621 (mp0) REVERT: O 326 GLU cc_start: 0.7590 (pt0) cc_final: 0.7389 (pt0) REVERT: O 334 SER cc_start: 0.7911 (m) cc_final: 0.7468 (t) REVERT: O 387 GLN cc_start: 0.8554 (tt0) cc_final: 0.8314 (tt0) REVERT: O 400 ASP cc_start: 0.7172 (m-30) cc_final: 0.6911 (m-30) REVERT: O 518 ARG cc_start: 0.8242 (OUTLIER) cc_final: 0.7991 (ttt180) REVERT: O 717 GLN cc_start: 0.7985 (mt0) cc_final: 0.7652 (mt0) REVERT: O 726 LYS cc_start: 0.8104 (mtmt) cc_final: 0.7866 (mmmm) REVERT: O 743 GLU cc_start: 0.7617 (pp20) cc_final: 0.7191 (pp20) REVERT: O 744 LEU cc_start: 0.8288 (mt) cc_final: 0.7991 (mp) REVERT: K 18 GLN cc_start: 0.7481 (OUTLIER) cc_final: 0.7249 (mt0) REVERT: K 27 ASP cc_start: 0.7816 (t0) cc_final: 0.7576 (t0) REVERT: K 91 ASP cc_start: 0.7378 (m-30) cc_final: 0.7009 (m-30) REVERT: K 198 GLN cc_start: 0.7993 (OUTLIER) cc_final: 0.7699 (mm-40) REVERT: K 200 LEU cc_start: 0.8468 (tm) cc_final: 0.8160 (tt) REVERT: K 206 GLU cc_start: 0.7178 (pp20) cc_final: 0.6596 (pp20) REVERT: K 208 LYS cc_start: 0.8409 (tttm) cc_final: 0.8106 (tmtp) REVERT: K 210 LYS cc_start: 0.8397 (mtmt) cc_final: 0.7934 (mtmm) REVERT: K 311 MET cc_start: 0.8355 (OUTLIER) cc_final: 0.8032 (ttp) REVERT: K 331 LYS cc_start: 0.8064 (pttt) cc_final: 0.7846 (ptmm) REVERT: K 388 GLU cc_start: 0.7398 (pp20) cc_final: 0.7117 (pp20) REVERT: K 414 GLN cc_start: 0.8258 (OUTLIER) cc_final: 0.8028 (mm110) REVERT: K 417 GLU cc_start: 0.7876 (mp0) cc_final: 0.7587 (mp0) REVERT: K 423 LYS cc_start: 0.8146 (tptp) cc_final: 0.7571 (tptp) REVERT: K 427 ASP cc_start: 0.7673 (m-30) cc_final: 0.7278 (m-30) REVERT: K 430 GLU cc_start: 0.8096 (tm-30) cc_final: 0.7826 (tm-30) REVERT: W 23 ARG cc_start: 0.7148 (OUTLIER) cc_final: 0.6890 (ttm-80) REVERT: H 86 VAL cc_start: 0.8537 (OUTLIER) cc_final: 0.8279 (t) REVERT: H 92 ASP cc_start: 0.7705 (t0) cc_final: 0.7361 (t0) REVERT: J 16 LEU cc_start: 0.7573 (OUTLIER) cc_final: 0.7266 (mt) REVERT: J 130 ARG cc_start: 0.8178 (mpp-170) cc_final: 0.7962 (mtt180) REVERT: J 136 GLU cc_start: 0.6880 (mm-30) cc_final: 0.6562 (mm-30) REVERT: J 474 LEU cc_start: 0.8530 (tp) cc_final: 0.8279 (tt) REVERT: J 528 ILE cc_start: 0.8496 (tt) cc_final: 0.8240 (pt) REVERT: J 565 ASN cc_start: 0.8270 (p0) cc_final: 0.8037 (p0) REVERT: P 62 LYS cc_start: 0.8368 (mmmm) cc_final: 0.8057 (mmmt) REVERT: P 89 GLU cc_start: 0.7599 (tm-30) cc_final: 0.7132 (tm-30) REVERT: P 117 THR cc_start: 0.8841 (OUTLIER) cc_final: 0.8617 (p) REVERT: P 129 ASP cc_start: 0.7333 (t70) cc_final: 0.6970 (t0) REVERT: P 463 MET cc_start: 0.8448 (tpp) cc_final: 0.8193 (mmm) REVERT: P 468 GLU cc_start: 0.7658 (OUTLIER) cc_final: 0.7381 (mp0) REVERT: P 561 ASP cc_start: 0.7519 (p0) cc_final: 0.7249 (p0) REVERT: P 568 GLU cc_start: 0.8265 (mp0) cc_final: 0.7652 (mp0) REVERT: P 581 ARG cc_start: 0.8036 (mpp80) cc_final: 0.7648 (mpp80) REVERT: P 630 VAL cc_start: 0.8777 (OUTLIER) cc_final: 0.8501 (t) REVERT: P 655 GLU cc_start: 0.7997 (tt0) cc_final: 0.7769 (tt0) REVERT: P 663 ASP cc_start: 0.7739 (m-30) cc_final: 0.7248 (m-30) REVERT: P 730 LYS cc_start: 0.8393 (tttp) cc_final: 0.7998 (ttmm) REVERT: P 735 LYS cc_start: 0.8425 (mttt) cc_final: 0.8154 (tppp) REVERT: P 748 LYS cc_start: 0.8214 (tmtt) cc_final: 0.7883 (ttpp) REVERT: P 758 MET cc_start: 0.7131 (tpp) cc_final: 0.6783 (tpp) REVERT: Q 129 LYS cc_start: 0.8286 (mmmm) cc_final: 0.7958 (mmtp) REVERT: Q 155 GLU cc_start: 0.7757 (tp30) cc_final: 0.7406 (tp30) REVERT: Q 159 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8678 (mp) REVERT: Q 164 PHE cc_start: 0.8118 (t80) cc_final: 0.7874 (t80) REVERT: Q 175 MET cc_start: 0.7953 (ptp) cc_final: 0.7691 (ptp) REVERT: Q 185 LEU cc_start: 0.8738 (tp) cc_final: 0.8517 (mm) REVERT: Q 195 ASN cc_start: 0.7971 (t0) cc_final: 0.7628 (t0) REVERT: Q 206 GLU cc_start: 0.7647 (mt-10) cc_final: 0.7422 (mt-10) REVERT: Q 208 LYS cc_start: 0.8616 (ttmm) cc_final: 0.8320 (ttmm) REVERT: Q 236 SER cc_start: 0.8491 (t) cc_final: 0.8117 (p) REVERT: Q 321 ARG cc_start: 0.8409 (ttm110) cc_final: 0.8109 (ttm110) REVERT: Q 377 GLU cc_start: 0.8552 (mm-30) cc_final: 0.7994 (mm-30) REVERT: Q 423 LYS cc_start: 0.8174 (tptt) cc_final: 0.7517 (tptp) REVERT: Q 427 ASP cc_start: 0.7781 (m-30) cc_final: 0.7445 (m-30) REVERT: Q 430 GLU cc_start: 0.7843 (tm-30) cc_final: 0.7605 (tm-30) REVERT: Q 469 ARG cc_start: 0.8133 (OUTLIER) cc_final: 0.7896 (tpm-80) REVERT: Q 500 ASP cc_start: 0.8088 (m-30) cc_final: 0.7867 (m-30) REVERT: Y 92 GLU cc_start: 0.7526 (pt0) cc_final: 0.7242 (pt0) REVERT: Y 100 TYR cc_start: 0.7085 (m-80) cc_final: 0.6747 (m-80) REVERT: Y 144 GLU cc_start: 0.7580 (tm-30) cc_final: 0.7328 (tm-30) REVERT: Y 184 GLN cc_start: 0.7556 (OUTLIER) cc_final: 0.7258 (tm-30) REVERT: Y 336 ASP cc_start: 0.8348 (t70) cc_final: 0.7969 (t0) REVERT: Y 355 TYR cc_start: 0.7924 (m-80) cc_final: 0.7359 (m-80) REVERT: Y 371 ASN cc_start: 0.6898 (OUTLIER) cc_final: 0.6518 (t0) REVERT: Y 418 LEU cc_start: 0.8201 (mm) cc_final: 0.7760 (mt) REVERT: Y 445 THR cc_start: 0.8639 (m) cc_final: 0.8375 (m) REVERT: Y 482 LYS cc_start: 0.8378 (tppp) cc_final: 0.7981 (ttmm) REVERT: Y 484 GLU cc_start: 0.8087 (tp30) cc_final: 0.7855 (tp30) REVERT: Y 517 ASP cc_start: 0.7837 (m-30) cc_final: 0.7556 (m-30) REVERT: Y 529 MET cc_start: 0.7601 (OUTLIER) cc_final: 0.7216 (mtm) REVERT: Y 550 GLN cc_start: 0.7715 (tm-30) cc_final: 0.7360 (tt0) REVERT: U 45 GLU cc_start: 0.7668 (mt-10) cc_final: 0.7388 (mt-10) REVERT: U 87 TYR cc_start: 0.8198 (t80) cc_final: 0.7762 (t80) REVERT: U 95 ASP cc_start: 0.8006 (m-30) cc_final: 0.7794 (m-30) REVERT: U 107 HIS cc_start: 0.8175 (t-90) cc_final: 0.7882 (t70) REVERT: U 252 GLN cc_start: 0.8330 (tp40) cc_final: 0.7788 (tp-100) REVERT: U 253 ASN cc_start: 0.8495 (t0) cc_final: 0.8262 (t0) REVERT: U 256 ASP cc_start: 0.7605 (m-30) cc_final: 0.7318 (m-30) REVERT: U 288 GLU cc_start: 0.7736 (tm-30) cc_final: 0.7311 (tm-30) REVERT: U 315 GLU cc_start: 0.7442 (mp0) cc_final: 0.6994 (mt-10) REVERT: U 332 GLU cc_start: 0.7915 (mp0) cc_final: 0.7702 (mp0) REVERT: U 371 MET cc_start: 0.8661 (ttm) cc_final: 0.8451 (ttm) REVERT: U 374 GLU cc_start: 0.8269 (mm-30) cc_final: 0.8050 (mp0) REVERT: U 432 ASP cc_start: 0.7512 (t70) cc_final: 0.7099 (t70) REVERT: U 445 LYS cc_start: 0.8225 (OUTLIER) cc_final: 0.7986 (mtmm) REVERT: U 454 LYS cc_start: 0.8160 (mtpt) cc_final: 0.7929 (mtpt) REVERT: U 490 TYR cc_start: 0.7624 (t80) cc_final: 0.7414 (t80) REVERT: V 87 TYR cc_start: 0.8149 (t80) cc_final: 0.7670 (t80) REVERT: V 100 ASP cc_start: 0.8133 (m-30) cc_final: 0.7895 (m-30) REVERT: V 128 LYS cc_start: 0.8652 (ttmm) cc_final: 0.8406 (ttmm) REVERT: V 160 LYS cc_start: 0.8525 (ttmt) cc_final: 0.8230 (mtpm) REVERT: V 263 SER cc_start: 0.8225 (t) cc_final: 0.7941 (p) REVERT: V 284 SER cc_start: 0.8389 (OUTLIER) cc_final: 0.8137 (p) REVERT: V 293 ASP cc_start: 0.7625 (t0) cc_final: 0.7285 (t0) REVERT: V 325 GLU cc_start: 0.7067 (tp30) cc_final: 0.6744 (tp30) REVERT: V 359 LYS cc_start: 0.8629 (OUTLIER) cc_final: 0.8318 (mtmm) REVERT: V 451 GLU cc_start: 0.8052 (mp0) cc_final: 0.7587 (mp0) REVERT: V 488 GLN cc_start: 0.7095 (mt0) cc_final: 0.6725 (mt0) REVERT: R 277 LEU cc_start: 0.5212 (OUTLIER) cc_final: 0.4958 (pp) REVERT: Z 49 LEU cc_start: 0.8113 (OUTLIER) cc_final: 0.7771 (pp) REVERT: Z 63 MET cc_start: 0.7779 (mmp) cc_final: 0.7492 (mmm) REVERT: Z 82 TYR cc_start: 0.8376 (m-10) cc_final: 0.8033 (m-10) REVERT: Z 85 ASP cc_start: 0.7603 (p0) cc_final: 0.7206 (p0) REVERT: Z 105 GLN cc_start: 0.8364 (tm-30) cc_final: 0.8107 (tm130) REVERT: Z 253 ARG cc_start: 0.8020 (ptp-110) cc_final: 0.7729 (ptp90) REVERT: Z 298 GLN cc_start: 0.7937 (pp30) cc_final: 0.7393 (pm20) REVERT: Z 301 ASP cc_start: 0.7585 (t0) cc_final: 0.7331 (m-30) REVERT: Z 364 LYS cc_start: 0.7890 (tptt) cc_final: 0.7562 (tptp) outliers start: 249 outliers final: 175 residues processed: 2076 average time/residue: 1.4834 time to fit residues: 4006.1618 Evaluate side-chains 2156 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 1950 time to evaluate : 5.680 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 136 MET Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 72 GLU 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 223 LEU 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 789 LEU Chi-restraints excluded: chain A residue 877 ILE Chi-restraints excluded: chain A residue 894 GLN Chi-restraints excluded: chain A residue 934 MET Chi-restraints excluded: chain A residue 942 ARG Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 1012 GLU Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1061 GLU Chi-restraints excluded: chain A residue 1070 LEU Chi-restraints excluded: chain A residue 1122 SER Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1311 SER Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1354 GLU Chi-restraints excluded: chain A residue 1402 GLU Chi-restraints excluded: chain A residue 1624 VAL Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1652 MET Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1685 GLN Chi-restraints excluded: chain A residue 1688 LYS Chi-restraints excluded: chain A residue 1804 GLU Chi-restraints excluded: chain A residue 1926 ARG Chi-restraints excluded: chain N residue 32 VAL Chi-restraints excluded: chain N residue 97 GLN Chi-restraints excluded: chain N residue 215 LEU Chi-restraints excluded: chain N residue 303 VAL Chi-restraints excluded: chain N residue 502 ILE Chi-restraints excluded: chain N residue 527 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 97 LYS Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 161 SER Chi-restraints excluded: chain I residue 206 LEU Chi-restraints excluded: chain I residue 269 LEU Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 305 MET Chi-restraints excluded: chain I residue 326 THR Chi-restraints excluded: chain I residue 371 SER Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 426 LEU Chi-restraints excluded: chain I residue 486 LEU Chi-restraints excluded: chain I residue 528 ARG Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 560 THR Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 587 LEU Chi-restraints excluded: chain I residue 591 LEU Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 651 VAL Chi-restraints excluded: chain I residue 700 ILE Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 60 LEU Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 118 SER Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 243 LEU Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 359 VAL 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 458 VAL Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 510 CYS Chi-restraints excluded: chain O residue 517 ASP Chi-restraints excluded: chain O residue 518 ARG Chi-restraints excluded: chain O residue 542 GLU 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 736 LEU Chi-restraints excluded: chain S residue 323 THR Chi-restraints excluded: chain S residue 379 ILE Chi-restraints excluded: chain K residue 18 GLN Chi-restraints excluded: chain K residue 177 THR Chi-restraints excluded: chain K residue 184 LEU Chi-restraints excluded: chain K residue 186 GLU Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 198 GLN Chi-restraints excluded: chain K residue 231 LEU Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 317 GLU Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 384 SER Chi-restraints excluded: chain K residue 400 GLU Chi-restraints excluded: chain K residue 410 VAL Chi-restraints excluded: chain K residue 414 GLN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain W residue 23 ARG Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 53 GLN Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 14 GLN Chi-restraints excluded: chain J residue 16 LEU Chi-restraints excluded: chain J residue 38 GLU Chi-restraints excluded: chain J residue 482 LYS Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 170 PHE Chi-restraints excluded: chain P residue 468 GLU Chi-restraints excluded: chain P residue 613 LEU Chi-restraints excluded: chain P residue 630 VAL Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 656 MET Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 34 ARG Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 165 GLU Chi-restraints excluded: chain Q residue 249 MET Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 338 ILE Chi-restraints excluded: chain Q residue 411 VAL Chi-restraints excluded: chain Q residue 420 THR Chi-restraints excluded: chain Q residue 469 ARG Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 76 LYS Chi-restraints excluded: chain Y residue 184 GLN Chi-restraints excluded: chain Y residue 196 LEU Chi-restraints excluded: chain Y residue 209 LEU Chi-restraints excluded: chain Y residue 222 MET Chi-restraints excluded: chain Y residue 371 ASN Chi-restraints excluded: chain Y residue 389 VAL Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 485 LEU Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 129 LYS Chi-restraints excluded: chain U residue 197 HIS Chi-restraints excluded: chain U residue 210 CYS Chi-restraints excluded: chain U residue 211 ASN Chi-restraints excluded: chain U residue 249 GLN Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 291 LYS Chi-restraints excluded: chain U residue 445 LYS 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 208 GLU Chi-restraints excluded: chain V residue 240 GLU Chi-restraints excluded: chain V residue 284 SER Chi-restraints excluded: chain V residue 300 MET Chi-restraints excluded: chain V residue 301 ASP Chi-restraints excluded: chain V residue 313 LYS Chi-restraints excluded: chain V residue 352 LEU Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 381 THR Chi-restraints excluded: chain V residue 408 THR Chi-restraints excluded: chain V residue 418 CYS Chi-restraints excluded: chain V residue 445 LYS Chi-restraints excluded: chain R residue 57 TRP Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 159 LYS Chi-restraints excluded: chain R residue 171 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 277 LEU Chi-restraints excluded: chain R residue 316 VAL Chi-restraints excluded: chain R residue 328 LEU Chi-restraints excluded: chain R residue 352 THR Chi-restraints excluded: chain R residue 405 LEU Chi-restraints excluded: chain R residue 440 THR Chi-restraints excluded: chain R residue 446 VAL Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 14 TRP Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 34 CYS Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 136 ILE Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 266 LEU Chi-restraints excluded: chain Z residue 414 ILE Chi-restraints excluded: chain Z residue 447 LEU Chi-restraints excluded: chain Z residue 463 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 500 optimal weight: 1.9990 chunk 806 optimal weight: 0.7980 chunk 492 optimal weight: 0.4980 chunk 382 optimal weight: 0.5980 chunk 560 optimal weight: 0.9980 chunk 845 optimal weight: 4.9990 chunk 778 optimal weight: 50.0000 chunk 673 optimal weight: 0.6980 chunk 69 optimal weight: 7.9990 chunk 520 optimal weight: 0.7980 chunk 412 optimal weight: 0.8980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 18 GLN A 33 ASN A 671 ASN A 718 ASN A1106 ASN A1182 ASN N 106 GLN ** N 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 496 GLN I 531 ASN I 604 HIS I 668 GLN I 696 GLN ** O 211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 443 GLN O 526 HIS O 570 HIS K 198 GLN K 213 ASN K 415 ASN J 599 ASN P 599 ASN Q 382 ASN ** Y 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 374 GLN Y 442 GLN Y 490 GLN U 163 GLN U 249 GLN ** U 321 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 346 GLN ** U 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 427 GLN U 448 GLN V 202 HIS V 211 ASN R 65 ASN R 97 ASN ** Z 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 287 ASN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7660 moved from start: 0.3082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 68051 Z= 0.215 Angle : 0.628 17.253 92383 Z= 0.314 Chirality : 0.041 0.229 10508 Planarity : 0.004 0.054 11784 Dihedral : 4.172 59.177 9301 Min Nonbonded Distance : 2.338 Molprobity Statistics. All-atom Clashscore : 9.13 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.03 % Favored : 96.94 % Rotamer: Outliers : 3.31 % Allowed : 27.56 % Favored : 69.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.25 % 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: 1.33 (0.09), residues: 8472 helix: 1.74 (0.07), residues: 5555 sheet: -0.11 (0.21), residues: 595 loop : -0.92 (0.13), residues: 2322 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.076 0.002 TRP N 232 HIS 0.014 0.001 HIS U 321 PHE 0.029 0.001 PHE K 205 TYR 0.029 0.001 TYR Z 192 ARG 0.012 0.001 ARG Z 330 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16944 Ramachandran restraints generated. 8472 Oldfield, 0 Emsley, 8472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2203 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 229 poor density : 1974 time to evaluate : 5.869 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: L 19 THR cc_start: 0.8292 (m) cc_final: 0.7958 (t) REVERT: A 11 MET cc_start: 0.6370 (tpp) cc_final: 0.6145 (tpt) REVERT: A 17 LEU cc_start: 0.8012 (tp) cc_final: 0.7753 (tp) REVERT: A 72 GLU cc_start: 0.7477 (OUTLIER) cc_final: 0.6981 (tt0) REVERT: A 107 LYS cc_start: 0.8408 (tttt) cc_final: 0.8105 (ttpp) REVERT: A 218 ASP cc_start: 0.7586 (m-30) cc_final: 0.7231 (m-30) REVERT: A 223 LEU cc_start: 0.7661 (OUTLIER) cc_final: 0.7302 (tt) REVERT: A 264 ASN cc_start: 0.7808 (m-40) cc_final: 0.7535 (m-40) REVERT: A 415 GLU cc_start: 0.7577 (tt0) cc_final: 0.7299 (pt0) REVERT: A 455 VAL cc_start: 0.8685 (p) cc_final: 0.8421 (p) REVERT: A 459 GLU cc_start: 0.7413 (pp20) cc_final: 0.6807 (pp20) REVERT: A 471 VAL cc_start: 0.8754 (m) cc_final: 0.8511 (t) REVERT: A 598 GLU cc_start: 0.7248 (tp30) cc_final: 0.6936 (tp30) REVERT: A 706 ASP cc_start: 0.8243 (m-30) cc_final: 0.7841 (m-30) REVERT: A 719 VAL cc_start: 0.8759 (p) cc_final: 0.8450 (t) REVERT: A 784 CYS cc_start: 0.7731 (t) cc_final: 0.6744 (m) REVERT: A 788 GLU cc_start: 0.7325 (mp0) cc_final: 0.6995 (mp0) REVERT: A 934 MET cc_start: 0.8246 (OUTLIER) cc_final: 0.7926 (mtm) REVERT: A 1018 ASP cc_start: 0.6903 (p0) cc_final: 0.6505 (p0) REVERT: A 1061 GLU cc_start: 0.7000 (OUTLIER) cc_final: 0.6697 (pp20) REVERT: A 1230 ILE cc_start: 0.8466 (pt) cc_final: 0.8203 (mt) REVERT: A 1286 GLU cc_start: 0.7115 (mm-30) cc_final: 0.6634 (mm-30) REVERT: A 1287 TYR cc_start: 0.7674 (m-10) cc_final: 0.7361 (m-10) REVERT: A 1323 GLU cc_start: 0.8008 (tm-30) cc_final: 0.7704 (tm-30) REVERT: A 1427 ASP cc_start: 0.7799 (m-30) cc_final: 0.7409 (m-30) REVERT: A 1453 ASN cc_start: 0.6683 (p0) cc_final: 0.6294 (p0) REVERT: A 1549 GLU cc_start: 0.7085 (mm-30) cc_final: 0.6785 (mm-30) REVERT: A 1589 TYR cc_start: 0.8154 (t80) cc_final: 0.7781 (t80) REVERT: A 1668 VAL cc_start: 0.8874 (OUTLIER) cc_final: 0.8540 (m) REVERT: A 1702 ARG cc_start: 0.8551 (mtp85) cc_final: 0.8342 (mtt180) REVERT: A 1743 SER cc_start: 0.7990 (p) cc_final: 0.7718 (t) REVERT: A 1756 LYS cc_start: 0.8459 (mtpm) cc_final: 0.8237 (mmmm) REVERT: A 1802 ARG cc_start: 0.8645 (ptp90) cc_final: 0.8119 (ttp-110) REVERT: A 1868 VAL cc_start: 0.8732 (p) cc_final: 0.8512 (t) REVERT: A 1882 LEU cc_start: 0.8670 (mt) cc_final: 0.8463 (mt) REVERT: A 1930 ARG cc_start: 0.8189 (mpt180) cc_final: 0.7974 (mpt180) REVERT: N 20 LEU cc_start: 0.8676 (mt) cc_final: 0.8467 (mp) REVERT: N 63 ARG cc_start: 0.8312 (ttm-80) cc_final: 0.7912 (ttm170) REVERT: N 82 ASP cc_start: 0.7566 (t0) cc_final: 0.7280 (t0) REVERT: N 97 GLN cc_start: 0.7151 (OUTLIER) cc_final: 0.6861 (mp10) REVERT: N 109 LEU cc_start: 0.7821 (tp) cc_final: 0.7598 (tm) REVERT: N 180 PHE cc_start: 0.8374 (t80) cc_final: 0.8075 (t80) REVERT: N 325 ARG cc_start: 0.8017 (ttm-80) cc_final: 0.7765 (ttp80) REVERT: N 334 ARG cc_start: 0.7851 (ptp90) cc_final: 0.7605 (ttm-80) REVERT: N 338 SER cc_start: 0.8472 (m) cc_final: 0.8134 (p) REVERT: N 342 GLU cc_start: 0.7992 (tm-30) cc_final: 0.7722 (tm-30) REVERT: N 479 ASP cc_start: 0.8121 (t0) cc_final: 0.7749 (t0) REVERT: N 514 LEU cc_start: 0.7643 (tt) cc_final: 0.7383 (tm) REVERT: N 545 LEU cc_start: 0.8447 (tp) cc_final: 0.8207 (tt) REVERT: I 16 GLU cc_start: 0.7571 (tt0) cc_final: 0.6922 (tt0) REVERT: I 18 GLN cc_start: 0.7064 (tm-30) cc_final: 0.6430 (tm-30) REVERT: I 117 GLU cc_start: 0.7682 (tt0) cc_final: 0.7443 (tt0) REVERT: I 213 ASP cc_start: 0.7126 (t70) cc_final: 0.6667 (t0) REVERT: I 240 LEU cc_start: 0.7367 (mp) cc_final: 0.7100 (mt) REVERT: I 283 MET cc_start: 0.7117 (tpp) cc_final: 0.6856 (tpt) REVERT: I 289 LYS cc_start: 0.7920 (mmpt) cc_final: 0.7649 (mmmm) REVERT: I 316 GLU cc_start: 0.7586 (pm20) cc_final: 0.7379 (mp0) REVERT: I 408 ASP cc_start: 0.8113 (t70) cc_final: 0.7908 (t70) REVERT: I 415 LYS cc_start: 0.8556 (ttmm) cc_final: 0.8339 (ttpp) REVERT: I 420 TRP cc_start: 0.8542 (t60) cc_final: 0.8230 (t60) REVERT: I 422 TYR cc_start: 0.8067 (t80) cc_final: 0.7693 (t80) REVERT: I 426 LEU cc_start: 0.7611 (OUTLIER) cc_final: 0.7355 (mm) REVERT: I 472 VAL cc_start: 0.8045 (t) cc_final: 0.7802 (p) REVERT: I 478 TYR cc_start: 0.7967 (m-80) cc_final: 0.7543 (m-80) REVERT: I 498 TYR cc_start: 0.8210 (m-80) cc_final: 0.7869 (m-80) REVERT: I 556 LEU cc_start: 0.8515 (mt) cc_final: 0.8256 (mp) REVERT: I 583 LEU cc_start: 0.8355 (OUTLIER) cc_final: 0.8081 (mm) REVERT: I 591 LEU cc_start: 0.7843 (OUTLIER) cc_final: 0.7424 (tm) REVERT: I 597 LYS cc_start: 0.7422 (tppp) cc_final: 0.7049 (tppp) REVERT: I 647 GLU cc_start: 0.7516 (tp30) cc_final: 0.6579 (tp30) REVERT: I 666 LEU cc_start: 0.8304 (tp) cc_final: 0.8003 (tt) REVERT: I 685 PHE cc_start: 0.7478 (t80) cc_final: 0.7011 (t80) REVERT: I 709 LYS cc_start: 0.8169 (ttpt) cc_final: 0.7934 (ttpt) REVERT: I 742 ARG cc_start: 0.7977 (ttm170) cc_final: 0.6940 (ttp-170) REVERT: I 745 GLU cc_start: 0.7698 (mt-10) cc_final: 0.7471 (mt-10) REVERT: O 102 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7401 (mp0) REVERT: O 117 ASP cc_start: 0.7744 (t0) cc_final: 0.7444 (t0) REVERT: O 119 PHE cc_start: 0.7944 (m-80) cc_final: 0.7618 (m-80) REVERT: O 166 GLU cc_start: 0.7245 (tm-30) cc_final: 0.6817 (tm-30) REVERT: O 252 GLU cc_start: 0.7924 (mp0) cc_final: 0.7646 (mp0) REVERT: O 326 GLU cc_start: 0.7591 (pt0) cc_final: 0.7381 (pt0) REVERT: O 334 SER cc_start: 0.7911 (m) cc_final: 0.7466 (t) REVERT: O 387 GLN cc_start: 0.8556 (tt0) cc_final: 0.8315 (tt0) REVERT: O 400 ASP cc_start: 0.7172 (m-30) cc_final: 0.6897 (m-30) REVERT: O 509 LEU cc_start: 0.8527 (tp) cc_final: 0.8199 (tt) REVERT: O 717 GLN cc_start: 0.7990 (mt0) cc_final: 0.7646 (mt0) REVERT: O 726 LYS cc_start: 0.8102 (mtmt) cc_final: 0.7872 (mmmm) REVERT: O 743 GLU cc_start: 0.7615 (pp20) cc_final: 0.7171 (pp20) REVERT: O 744 LEU cc_start: 0.8294 (mt) cc_final: 0.7994 (mp) REVERT: K 18 GLN cc_start: 0.7474 (OUTLIER) cc_final: 0.7240 (mt0) REVERT: K 91 ASP cc_start: 0.7370 (m-30) cc_final: 0.7014 (m-30) REVERT: K 198 GLN cc_start: 0.8008 (OUTLIER) cc_final: 0.7644 (mm-40) REVERT: K 200 LEU cc_start: 0.8378 (tm) cc_final: 0.8154 (tt) REVERT: K 206 GLU cc_start: 0.7184 (pp20) cc_final: 0.6557 (pp20) REVERT: K 208 LYS cc_start: 0.8414 (tttm) cc_final: 0.8115 (tmtp) REVERT: K 210 LYS cc_start: 0.8406 (mtmt) cc_final: 0.7913 (mtmm) REVERT: K 290 LYS cc_start: 0.8262 (mmtp) cc_final: 0.8041 (mmtm) REVERT: K 311 MET cc_start: 0.8350 (OUTLIER) cc_final: 0.8025 (ttp) REVERT: K 331 LYS cc_start: 0.8060 (pttt) cc_final: 0.7848 (ptmm) REVERT: K 388 GLU cc_start: 0.7370 (pp20) cc_final: 0.7113 (pp20) REVERT: K 417 GLU cc_start: 0.7848 (mp0) cc_final: 0.7586 (mp0) REVERT: K 423 LYS cc_start: 0.8128 (tptp) cc_final: 0.7744 (tptp) REVERT: K 427 ASP cc_start: 0.7674 (m-30) cc_final: 0.7365 (m-30) REVERT: K 430 GLU cc_start: 0.8095 (tm-30) cc_final: 0.7823 (tm-30) REVERT: W 23 ARG cc_start: 0.7150 (OUTLIER) cc_final: 0.6886 (ttm-80) REVERT: H 86 VAL cc_start: 0.8495 (OUTLIER) cc_final: 0.8261 (t) REVERT: J 16 LEU cc_start: 0.7558 (OUTLIER) cc_final: 0.7254 (mt) REVERT: J 136 GLU cc_start: 0.6873 (mm-30) cc_final: 0.6549 (mm-30) REVERT: J 474 LEU cc_start: 0.8518 (tp) cc_final: 0.8292 (tt) REVERT: J 524 GLU cc_start: 0.7714 (tp30) cc_final: 0.7486 (tp30) REVERT: J 528 ILE cc_start: 0.8532 (tt) cc_final: 0.8252 (pt) REVERT: J 565 ASN cc_start: 0.8286 (p0) cc_final: 0.8037 (p0) REVERT: J 709 ARG cc_start: 0.7900 (OUTLIER) cc_final: 0.6925 (ttm-80) REVERT: P 62 LYS cc_start: 0.8364 (mmmm) cc_final: 0.8046 (mmmt) REVERT: P 89 GLU cc_start: 0.7597 (tm-30) cc_final: 0.7135 (tm-30) REVERT: P 117 THR cc_start: 0.8843 (OUTLIER) cc_final: 0.8620 (p) REVERT: P 129 ASP cc_start: 0.7330 (t70) cc_final: 0.6950 (t0) REVERT: P 463 MET cc_start: 0.8426 (tpp) cc_final: 0.8194 (mmm) REVERT: P 468 GLU cc_start: 0.7659 (OUTLIER) cc_final: 0.7366 (mp0) REVERT: P 561 ASP cc_start: 0.7511 (p0) cc_final: 0.7267 (p0) REVERT: P 568 GLU cc_start: 0.8264 (mp0) cc_final: 0.7706 (mp0) REVERT: P 581 ARG cc_start: 0.8000 (mpp80) cc_final: 0.7591 (mpp80) REVERT: P 630 VAL cc_start: 0.8776 (OUTLIER) cc_final: 0.8491 (t) REVERT: P 655 GLU cc_start: 0.7956 (tt0) cc_final: 0.7742 (tt0) REVERT: P 730 LYS cc_start: 0.8398 (tttp) cc_final: 0.8004 (ttmm) REVERT: P 735 LYS cc_start: 0.8400 (mttt) cc_final: 0.8139 (tppp) REVERT: P 748 LYS cc_start: 0.8212 (tmtt) cc_final: 0.7877 (ttpp) REVERT: Q 129 LYS cc_start: 0.8265 (mmmm) cc_final: 0.7937 (mmtp) REVERT: Q 155 GLU cc_start: 0.7740 (tp30) cc_final: 0.7384 (tp30) REVERT: Q 159 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8682 (mp) REVERT: Q 164 PHE cc_start: 0.8116 (t80) cc_final: 0.7848 (t80) REVERT: Q 175 MET cc_start: 0.7936 (ptp) cc_final: 0.7683 (ptp) REVERT: Q 195 ASN cc_start: 0.7974 (t0) cc_final: 0.7629 (t0) REVERT: Q 206 GLU cc_start: 0.7634 (mt-10) cc_final: 0.7384 (mt-10) REVERT: Q 208 LYS cc_start: 0.8605 (ttmm) cc_final: 0.8358 (ttmm) REVERT: Q 236 SER cc_start: 0.8481 (t) cc_final: 0.8154 (p) REVERT: Q 258 MET cc_start: 0.8227 (mmp) cc_final: 0.8017 (mmm) REVERT: Q 321 ARG cc_start: 0.8407 (ttm110) cc_final: 0.8103 (ttm110) REVERT: Q 377 GLU cc_start: 0.8538 (mm-30) cc_final: 0.7990 (mm-30) REVERT: Q 423 LYS cc_start: 0.8193 (tptt) cc_final: 0.7437 (tptp) REVERT: Q 427 ASP cc_start: 0.7736 (m-30) cc_final: 0.7361 (m-30) REVERT: Q 430 GLU cc_start: 0.7837 (tm-30) cc_final: 0.7599 (tm-30) REVERT: Q 469 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7914 (tpm-80) REVERT: Q 500 ASP cc_start: 0.8074 (m-30) cc_final: 0.7827 (m-30) REVERT: Y 92 GLU cc_start: 0.7528 (pt0) cc_final: 0.7246 (pt0) REVERT: Y 100 TYR cc_start: 0.7081 (m-80) cc_final: 0.6737 (m-80) REVERT: Y 144 GLU cc_start: 0.7549 (tm-30) cc_final: 0.7261 (tm-30) REVERT: Y 336 ASP cc_start: 0.8354 (t70) cc_final: 0.7965 (t0) REVERT: Y 355 TYR cc_start: 0.7922 (m-80) cc_final: 0.7446 (m-80) REVERT: Y 371 ASN cc_start: 0.6893 (OUTLIER) cc_final: 0.6509 (t0) REVERT: Y 418 LEU cc_start: 0.8196 (mm) cc_final: 0.7744 (mt) REVERT: Y 445 THR cc_start: 0.8630 (m) cc_final: 0.8369 (m) REVERT: Y 482 LYS cc_start: 0.8373 (tppp) cc_final: 0.7934 (ttmm) REVERT: Y 484 GLU cc_start: 0.8089 (tp30) cc_final: 0.7840 (tp30) REVERT: Y 517 ASP cc_start: 0.7836 (m-30) cc_final: 0.7562 (m-30) REVERT: Y 529 MET cc_start: 0.7591 (OUTLIER) cc_final: 0.7222 (mtm) REVERT: Y 531 GLN cc_start: 0.7981 (mm-40) cc_final: 0.7348 (mm110) REVERT: Y 543 GLN cc_start: 0.7212 (pp30) cc_final: 0.6930 (pp30) REVERT: U 45 GLU cc_start: 0.7656 (mt-10) cc_final: 0.7385 (mt-10) REVERT: U 79 GLU cc_start: 0.7193 (pt0) cc_final: 0.6991 (pt0) REVERT: U 87 TYR cc_start: 0.8203 (t80) cc_final: 0.7763 (t80) REVERT: U 95 ASP cc_start: 0.8002 (m-30) cc_final: 0.7791 (m-30) REVERT: U 107 HIS cc_start: 0.8141 (t-90) cc_final: 0.7836 (t70) REVERT: U 209 LEU cc_start: 0.8276 (tp) cc_final: 0.8068 (mt) REVERT: U 252 GLN cc_start: 0.8331 (tp40) cc_final: 0.7787 (tp-100) REVERT: U 253 ASN cc_start: 0.8505 (t0) cc_final: 0.8260 (t0) REVERT: U 256 ASP cc_start: 0.7608 (m-30) cc_final: 0.7315 (m-30) REVERT: U 288 GLU cc_start: 0.7734 (tm-30) cc_final: 0.7310 (tm-30) REVERT: U 312 MET cc_start: 0.7995 (mtp) cc_final: 0.7618 (mtp) REVERT: U 315 GLU cc_start: 0.7297 (mp0) cc_final: 0.6987 (mt-10) REVERT: U 332 GLU cc_start: 0.7910 (mp0) cc_final: 0.7681 (mp0) REVERT: U 371 MET cc_start: 0.8652 (ttm) cc_final: 0.8443 (ttm) REVERT: U 374 GLU cc_start: 0.8277 (mm-30) cc_final: 0.8035 (mp0) REVERT: U 432 ASP cc_start: 0.7510 (t70) cc_final: 0.7090 (t70) REVERT: U 445 LYS cc_start: 0.8225 (OUTLIER) cc_final: 0.7999 (mtmm) REVERT: U 454 LYS cc_start: 0.8153 (mtpt) cc_final: 0.7935 (mtpt) REVERT: U 490 TYR cc_start: 0.7620 (t80) cc_final: 0.7420 (t80) REVERT: V 100 ASP cc_start: 0.8133 (m-30) cc_final: 0.7896 (m-30) REVERT: V 128 LYS cc_start: 0.8650 (ttmm) cc_final: 0.8406 (ttmm) REVERT: V 160 LYS cc_start: 0.8514 (ttmt) cc_final: 0.8223 (mtpm) REVERT: V 243 LEU cc_start: 0.8255 (mm) cc_final: 0.8003 (mt) REVERT: V 263 SER cc_start: 0.8214 (t) cc_final: 0.7926 (p) REVERT: V 284 SER cc_start: 0.8379 (OUTLIER) cc_final: 0.8125 (p) REVERT: V 293 ASP cc_start: 0.7625 (t0) cc_final: 0.7283 (t0) REVERT: V 325 GLU cc_start: 0.7070 (tp30) cc_final: 0.6719 (tp30) REVERT: V 359 LYS cc_start: 0.8634 (OUTLIER) cc_final: 0.8315 (mtmm) REVERT: V 423 ARG cc_start: 0.8530 (ttm110) cc_final: 0.8028 (mtm-85) REVERT: V 451 GLU cc_start: 0.8040 (mp0) cc_final: 0.7577 (mp0) REVERT: V 488 GLN cc_start: 0.7092 (mt0) cc_final: 0.6721 (mt0) REVERT: R 6 GLU cc_start: 0.7694 (OUTLIER) cc_final: 0.7104 (tp30) REVERT: R 148 TYR cc_start: 0.7965 (OUTLIER) cc_final: 0.7148 (m-80) REVERT: R 277 LEU cc_start: 0.5228 (OUTLIER) cc_final: 0.4955 (pp) REVERT: Z 44 MET cc_start: 0.8031 (mtt) cc_final: 0.7830 (mtp) REVERT: Z 49 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7763 (pp) REVERT: Z 63 MET cc_start: 0.7766 (mmp) cc_final: 0.7466 (mmm) REVERT: Z 82 TYR cc_start: 0.8332 (m-10) cc_final: 0.8006 (m-10) REVERT: Z 85 ASP cc_start: 0.7602 (p0) cc_final: 0.7201 (p0) REVERT: Z 105 GLN cc_start: 0.8359 (tm-30) cc_final: 0.8114 (tm130) REVERT: Z 253 ARG cc_start: 0.8037 (ptp-110) cc_final: 0.7741 (ptp90) REVERT: Z 274 LEU cc_start: 0.8772 (mt) cc_final: 0.8523 (mt) REVERT: Z 298 GLN cc_start: 0.7950 (pp30) cc_final: 0.7422 (pm20) REVERT: Z 301 ASP cc_start: 0.7594 (t0) cc_final: 0.7335 (m-30) REVERT: Z 364 LYS cc_start: 0.7875 (tptt) cc_final: 0.7553 (tptp) outliers start: 229 outliers final: 167 residues processed: 2075 average time/residue: 1.5197 time to fit residues: 4119.2208 Evaluate side-chains 2132 residues out of total 7546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 1935 time to evaluate : 5.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 136 MET Chi-restraints excluded: chain D residue 13 THR Chi-restraints excluded: chain A residue 21 VAL Chi-restraints excluded: chain A residue 72 GLU 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 223 LEU 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 789 LEU Chi-restraints excluded: chain A residue 813 LEU Chi-restraints excluded: chain A residue 877 ILE Chi-restraints excluded: chain A residue 894 GLN Chi-restraints excluded: chain A residue 934 MET Chi-restraints excluded: chain A residue 942 ARG Chi-restraints excluded: chain A residue 970 TRP Chi-restraints excluded: chain A residue 976 LEU Chi-restraints excluded: chain A residue 1026 LEU Chi-restraints excluded: chain A residue 1061 GLU Chi-restraints excluded: chain A residue 1070 LEU Chi-restraints excluded: chain A residue 1122 SER Chi-restraints excluded: chain A residue 1131 MET Chi-restraints excluded: chain A residue 1257 ILE Chi-restraints excluded: chain A residue 1311 SER Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1402 GLU Chi-restraints excluded: chain A residue 1624 VAL Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1652 MET Chi-restraints excluded: chain A residue 1668 VAL Chi-restraints excluded: chain A residue 1685 GLN Chi-restraints excluded: chain A residue 1688 LYS Chi-restraints excluded: chain A residue 1804 GLU Chi-restraints excluded: chain A residue 1862 VAL Chi-restraints excluded: chain A residue 1926 ARG Chi-restraints excluded: chain A residue 1929 LEU Chi-restraints excluded: chain N residue 32 VAL Chi-restraints excluded: chain N residue 97 GLN Chi-restraints excluded: chain N residue 215 LEU Chi-restraints excluded: chain N residue 303 VAL Chi-restraints excluded: chain N residue 527 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 87 THR Chi-restraints excluded: chain I residue 93 CYS Chi-restraints excluded: chain I residue 97 LYS Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 144 THR Chi-restraints excluded: chain I residue 161 SER Chi-restraints excluded: chain I residue 206 LEU Chi-restraints excluded: chain I residue 269 LEU Chi-restraints excluded: chain I residue 305 MET Chi-restraints excluded: chain I residue 326 THR Chi-restraints excluded: chain I residue 371 SER Chi-restraints excluded: chain I residue 423 VAL Chi-restraints excluded: chain I residue 426 LEU Chi-restraints excluded: chain I residue 486 LEU Chi-restraints excluded: chain I residue 528 ARG Chi-restraints excluded: chain I residue 536 CYS Chi-restraints excluded: chain I residue 560 THR Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 587 LEU Chi-restraints excluded: chain I residue 591 LEU Chi-restraints excluded: chain I residue 607 ILE Chi-restraints excluded: chain I residue 649 VAL Chi-restraints excluded: chain I residue 651 VAL Chi-restraints excluded: chain O residue 38 LEU Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 118 SER Chi-restraints excluded: chain O residue 129 THR Chi-restraints excluded: chain O residue 134 LEU Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 243 LEU Chi-restraints excluded: chain O residue 250 PHE Chi-restraints excluded: chain O residue 359 VAL 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 458 VAL Chi-restraints excluded: chain O residue 505 GLN Chi-restraints excluded: chain O residue 517 ASP 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 S residue 323 THR Chi-restraints excluded: chain K residue 18 GLN Chi-restraints excluded: chain K residue 147 THR Chi-restraints excluded: chain K residue 177 THR Chi-restraints excluded: chain K residue 184 LEU Chi-restraints excluded: chain K residue 186 GLU Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain K residue 198 GLN Chi-restraints excluded: chain K residue 311 MET Chi-restraints excluded: chain K residue 317 GLU Chi-restraints excluded: chain K residue 354 MET Chi-restraints excluded: chain K residue 400 GLU Chi-restraints excluded: chain K residue 410 VAL Chi-restraints excluded: chain K residue 414 GLN Chi-restraints excluded: chain K residue 415 ASN Chi-restraints excluded: chain K residue 431 LYS Chi-restraints excluded: chain W residue 23 ARG Chi-restraints excluded: chain M residue 12 LEU Chi-restraints excluded: chain M residue 53 GLN Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain J residue 14 GLN Chi-restraints excluded: chain J residue 16 LEU Chi-restraints excluded: chain J residue 38 GLU Chi-restraints excluded: chain J residue 482 LYS Chi-restraints excluded: chain J residue 519 GLU Chi-restraints excluded: chain J residue 709 ARG Chi-restraints excluded: chain P residue 115 CYS Chi-restraints excluded: chain P residue 117 THR Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 170 PHE Chi-restraints excluded: chain P residue 468 GLU Chi-restraints excluded: chain P residue 630 VAL Chi-restraints excluded: chain P residue 653 LEU Chi-restraints excluded: chain P residue 656 MET Chi-restraints excluded: chain P residue 738 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 165 GLU Chi-restraints excluded: chain Q residue 249 MET Chi-restraints excluded: chain Q residue 259 GLU Chi-restraints excluded: chain Q residue 338 ILE Chi-restraints excluded: chain Q residue 411 VAL Chi-restraints excluded: chain Q residue 469 ARG Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 62 THR Chi-restraints excluded: chain Y residue 76 LYS Chi-restraints excluded: chain Y residue 196 LEU Chi-restraints excluded: chain Y residue 209 LEU Chi-restraints excluded: chain Y residue 222 MET Chi-restraints excluded: chain Y residue 371 ASN Chi-restraints excluded: chain Y residue 374 GLN Chi-restraints excluded: chain Y residue 389 VAL Chi-restraints excluded: chain Y residue 393 ILE Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 428 VAL Chi-restraints excluded: chain Y residue 485 LEU Chi-restraints excluded: chain Y residue 490 GLN Chi-restraints excluded: chain Y residue 529 MET Chi-restraints excluded: chain U residue 127 GLU Chi-restraints excluded: chain U residue 129 LYS Chi-restraints excluded: chain U residue 197 HIS Chi-restraints excluded: chain U residue 249 GLN Chi-restraints excluded: chain U residue 257 VAL Chi-restraints excluded: chain U residue 291 LYS Chi-restraints excluded: chain U residue 445 LYS Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain V residue 138 LEU Chi-restraints excluded: chain V residue 208 GLU Chi-restraints excluded: chain V residue 240 GLU Chi-restraints excluded: chain V residue 284 SER Chi-restraints excluded: chain V residue 300 MET Chi-restraints excluded: chain V residue 313 LYS Chi-restraints excluded: chain V residue 352 LEU Chi-restraints excluded: chain V residue 359 LYS Chi-restraints excluded: chain V residue 381 THR Chi-restraints excluded: chain V residue 408 THR Chi-restraints excluded: chain V residue 418 CYS Chi-restraints excluded: chain V residue 445 LYS Chi-restraints excluded: chain R residue 6 GLU Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 148 TYR Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 159 LYS Chi-restraints excluded: chain R residue 171 ILE Chi-restraints excluded: chain R residue 189 TYR Chi-restraints excluded: chain R residue 277 LEU Chi-restraints excluded: chain R residue 316 VAL Chi-restraints excluded: chain R residue 328 LEU Chi-restraints excluded: chain R residue 352 THR Chi-restraints excluded: chain R residue 405 LEU Chi-restraints excluded: chain R residue 440 THR Chi-restraints excluded: chain R residue 446 VAL Chi-restraints excluded: chain R residue 451 MET Chi-restraints excluded: chain R residue 488 VAL Chi-restraints excluded: chain C residue 14 TRP Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 34 CYS Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 136 ILE Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 266 LEU Chi-restraints excluded: chain Z residue 414 ILE Chi-restraints excluded: chain Z residue 447 LEU Chi-restraints excluded: chain Z residue 463 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 849 random chunks: chunk 534 optimal weight: 0.7980 chunk 717 optimal weight: 1.9990 chunk 206 optimal weight: 1.9990 chunk 621 optimal weight: 0.5980 chunk 99 optimal weight: 0.9980 chunk 187 optimal weight: 4.9990 chunk 674 optimal weight: 0.5980 chunk 282 optimal weight: 0.8980 chunk 692 optimal weight: 1.9990 chunk 85 optimal weight: 5.9990 chunk 124 optimal weight: 2.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 671 ASN A 718 ASN A1106 ASN A1182 ASN A1432 GLN ** A1716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 496 GLN I 531 ASN ** I 604 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 668 GLN I 696 GLN ** O 211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 352 GLN ** O 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 440 GLN O 443 GLN O 526 HIS K 213 ASN K 470 GLN ** K 477 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 HIS ** J 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 599 ASN P 599 ASN Q 54 HIS Q 207 ASN Y 78 GLN Y 106 GLN ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 GLN ** Y 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 367 GLN U 163 GLN U 249 GLN ** U 321 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 427 GLN V 202 HIS V 211 ASN R 65 ASN R 97 ASN ** Z 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 287 ASN ** Z 296 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 374 GLN ** 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 = 0.3874 r_free = 0.3874 target = 0.147945 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.121355 restraints weight = 101658.336| |-----------------------------------------------------------------------------| r_work (start): 0.3484 rms_B_bonded: 1.85 r_work: 0.3365 rms_B_bonded: 2.34 restraints_weight: 0.5000 r_work: 0.3214 rms_B_bonded: 4.06 restraints_weight: 0.2500 r_work (final): 0.3214 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3214 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3214 r_free = 0.3214 target_work(ls_wunit_k1) = 0.100 | | occupancies: max = 1.00 min = 0.14 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3214 r_free = 0.3214 target_work(ls_wunit_k1) = 0.100 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3214 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7779 moved from start: 0.3105 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.346 68051 Z= 0.326 Angle : 0.761 59.199 92383 Z= 0.416 Chirality : 0.042 0.959 10508 Planarity : 0.005 0.174 11784 Dihedral : 4.177 59.117 9301 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 10.80 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.08 % Favored : 96.88 % Rotamer: Outliers : 3.09 % Allowed : 28.08 % Favored : 68.82 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 1.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.32 (0.09), residues: 8472 helix: 1.73 (0.07), residues: 5554 sheet: -0.11 (0.21), residues: 595 loop : -0.92 (0.13), residues: 2323 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.068 0.002 TRP N 232 HIS 0.013 0.001 HIS U 321 PHE 0.029 0.001 PHE K 205 TYR 0.028 0.001 TYR Z 192 ARG 0.033 0.001 ARG Z 330 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 48250.44 seconds wall clock time: 824 minutes 27.67 seconds (49467.67 seconds total)