Starting phenix.real_space_refine on Tue Aug 26 19:16:01 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9i0y_52564/08_2025/9i0y_52564.cif Found real_map, /net/cci-nas-00/data/ceres_data/9i0y_52564/08_2025/9i0y_52564.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.74 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9i0y_52564/08_2025/9i0y_52564.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9i0y_52564/08_2025/9i0y_52564.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9i0y_52564/08_2025/9i0y_52564.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9i0y_52564/08_2025/9i0y_52564.map" } resolution = 2.74 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.004 sd= 0.015 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 240 5.16 5 C 26109 2.51 5 N 6767 2.21 5 O 8109 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 192 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 41225 Number of models: 1 Model: "" Number of chains: 48 Chain: "0" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "1" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "2" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "3" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "4" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "5" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "6" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "7" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "8" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "9" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "AA" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "P" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "Q" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "R" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "S" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "T" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "U" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "V" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "W" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "X" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "Y" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "Z" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "a" Number of atoms: 852 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 852 Classifications: {'peptide': 113} Link IDs: {'PTRANS': 7, 'TRANS': 105} Chain: "b" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "c" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "d" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "e" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "f" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "g" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "h" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "i" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "j" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "k" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "l" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "m" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "n" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "o" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "p" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "q" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "r" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "s" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "t" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "u" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "v" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "w" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "x" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "y" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Chain: "z" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 859 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 106} Time building chain proxies: 11.08, per 1000 atoms: 0.27 Number of scatterers: 41225 At special positions: 0 Unit cell: (121.476, 121.476, 216.976, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 240 16.00 O 8109 8.00 N 6767 7.00 C 26109 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=75, symmetry=0 Simple disulfide: pdb=" SG CYS 0 24 " - pdb=" SG CYS y 13 " distance=2.15 Simple disulfide: pdb=" SG CYS 0 114 " - pdb=" SG CYS z 12 " distance=1.90 Simple disulfide: pdb=" SG CYS 1 12 " - pdb=" SG CYSAA 114 " distance=2.07 Simple disulfide: pdb=" SG CYS 1 24 " - pdb=" SG CYS p 13 " distance=2.04 Simple disulfide: pdb=" SG CYS 1 114 " - pdb=" SG CYS q 12 " distance=2.07 Simple disulfide: pdb=" SG CYS 2 24 " - pdb=" SG CYS q 13 " distance=1.99 Simple disulfide: pdb=" SG CYS 2 114 " - pdb=" SG CYS r 12 " distance=2.02 Simple disulfide: pdb=" SG CYS 3 24 " - pdb=" SG CYS r 13 " distance=2.12 Simple disulfide: pdb=" SG CYS 3 114 " - pdb=" SG CYS s 12 " distance=1.95 Simple disulfide: pdb=" SG CYS 4 24 " - pdb=" SG CYS s 13 " distance=2.05 Simple disulfide: pdb=" SG CYS 4 114 " - pdb=" SG CYS t 12 " distance=1.95 Simple disulfide: pdb=" SG CYS 5 24 " - pdb=" SG CYS t 13 " distance=2.01 Simple disulfide: pdb=" SG CYS 5 114 " - pdb=" SG CYS u 12 " distance=2.00 Simple disulfide: pdb=" SG CYS 6 24 " - pdb=" SG CYS u 13 " distance=2.14 Simple disulfide: pdb=" SG CYS 6 114 " - pdb=" SG CYS v 12 " distance=1.92 Simple disulfide: pdb=" SG CYS 7 24 " - pdb=" SG CYS v 13 " distance=2.03 Simple disulfide: pdb=" SG CYS 7 114 " - pdb=" SG CYS w 12 " distance=2.08 Simple disulfide: pdb=" SG CYS 8 24 " - pdb=" SG CYS w 13 " distance=1.97 Simple disulfide: pdb=" SG CYS 8 114 " - pdb=" SG CYS x 12 " distance=2.03 Simple disulfide: pdb=" SG CYS 9 24 " - pdb=" SG CYS x 13 " distance=2.02 Simple disulfide: pdb=" SG CYS 9 114 " - pdb=" SG CYS y 12 " distance=2.03 Simple disulfide: pdb=" SG CYSAA 24 " - pdb=" SG CYS z 13 " distance=2.00 Simple disulfide: pdb=" SG CYS P 12 " - pdb=" SG CYS Z 114 " distance=2.17 Simple disulfide: pdb=" SG CYS P 13 " - pdb=" SG CYS a 24 " distance=2.09 Simple disulfide: pdb=" SG CYS Q 12 " - pdb=" SG CYS a 114 " distance=2.11 Simple disulfide: pdb=" SG CYS Q 13 " - pdb=" SG CYS b 24 " distance=2.05 Simple disulfide: pdb=" SG CYS R 12 " - pdb=" SG CYS b 114 " distance=2.05 Simple disulfide: pdb=" SG CYS R 13 " - pdb=" SG CYS c 24 " distance=2.07 Simple disulfide: pdb=" SG CYS S 12 " - pdb=" SG CYS c 114 " distance=2.01 Simple disulfide: pdb=" SG CYS S 13 " - pdb=" SG CYS d 24 " distance=2.07 Simple disulfide: pdb=" SG CYS T 12 " - pdb=" SG CYS d 114 " distance=2.02 Simple disulfide: pdb=" SG CYS T 13 " - pdb=" SG CYS e 24 " distance=2.04 Simple disulfide: pdb=" SG CYS U 12 " - pdb=" SG CYS e 114 " distance=2.05 Simple disulfide: pdb=" SG CYS U 13 " - pdb=" SG CYS f 24 " distance=2.00 Simple disulfide: pdb=" SG CYS V 12 " - pdb=" SG CYS f 114 " distance=2.07 Simple disulfide: pdb=" SG CYS V 13 " - pdb=" SG CYS g 24 " distance=2.00 Simple disulfide: pdb=" SG CYS W 12 " - pdb=" SG CYS g 114 " distance=2.04 Simple disulfide: pdb=" SG CYS W 13 " - pdb=" SG CYS h 24 " distance=2.01 Simple disulfide: pdb=" SG CYS X 12 " - pdb=" SG CYS h 114 " distance=2.04 Simple disulfide: pdb=" SG CYS X 13 " - pdb=" SG CYS i 24 " distance=2.01 Simple disulfide: pdb=" SG CYS Y 12 " - pdb=" SG CYS i 114 " distance=1.99 Simple disulfide: pdb=" SG CYS Y 13 " - pdb=" SG CYS j 24 " distance=2.04 Simple disulfide: pdb=" SG CYS Z 12 " - pdb=" SG CYS j 114 " distance=2.06 Simple disulfide: pdb=" SG CYS Z 13 " - pdb=" SG CYS k 24 " distance=2.00 Simple disulfide: pdb=" SG CYS a 12 " - pdb=" SG CYS k 114 " distance=2.09 Simple disulfide: pdb=" SG CYS a 13 " - pdb=" SG CYS l 24 " distance=1.98 Simple disulfide: pdb=" SG CYS b 12 " - pdb=" SG CYS l 114 " distance=2.05 Simple disulfide: pdb=" SG CYS b 13 " - pdb=" SG CYS m 24 " distance=2.01 Simple disulfide: pdb=" SG CYS c 12 " - pdb=" SG CYS m 114 " distance=2.04 Simple disulfide: pdb=" SG CYS c 13 " - pdb=" SG CYS n 24 " distance=1.99 Simple disulfide: pdb=" SG CYS d 12 " - pdb=" SG CYS n 114 " distance=2.07 Simple disulfide: pdb=" SG CYS d 13 " - pdb=" SG CYS o 24 " distance=1.99 Simple disulfide: pdb=" SG CYS e 12 " - pdb=" SG CYS o 114 " distance=2.05 Simple disulfide: pdb=" SG CYS e 13 " - pdb=" SG CYS p 24 " distance=2.00 Simple disulfide: pdb=" SG CYS f 12 " - pdb=" SG CYS p 114 " distance=2.03 Simple disulfide: pdb=" SG CYS f 13 " - pdb=" SG CYS q 24 " distance=2.04 Simple disulfide: pdb=" SG CYS g 12 " - pdb=" SG CYS q 114 " distance=2.00 Simple disulfide: pdb=" SG CYS g 13 " - pdb=" SG CYS r 24 " distance=2.04 Simple disulfide: pdb=" SG CYS h 12 " - pdb=" SG CYS r 114 " distance=2.03 Simple disulfide: pdb=" SG CYS h 13 " - pdb=" SG CYS s 24 " distance=2.04 Simple disulfide: pdb=" SG CYS i 12 " - pdb=" SG CYS s 114 " distance=2.01 Simple disulfide: pdb=" SG CYS i 13 " - pdb=" SG CYS t 24 " distance=2.04 Simple disulfide: pdb=" SG CYS j 12 " - pdb=" SG CYS t 114 " distance=2.01 Simple disulfide: pdb=" SG CYS j 13 " - pdb=" SG CYS u 24 " distance=2.03 Simple disulfide: pdb=" SG CYS k 12 " - pdb=" SG CYS u 114 " distance=2.07 Simple disulfide: pdb=" SG CYS k 13 " - pdb=" SG CYS v 24 " distance=1.99 Simple disulfide: pdb=" SG CYS l 12 " - pdb=" SG CYS v 114 " distance=2.03 Simple disulfide: pdb=" SG CYS l 13 " - pdb=" SG CYS w 24 " distance=2.02 Simple disulfide: pdb=" SG CYS m 12 " - pdb=" SG CYS w 114 " distance=2.04 Simple disulfide: pdb=" SG CYS m 13 " - pdb=" SG CYS x 24 " distance=1.99 Simple disulfide: pdb=" SG CYS n 12 " - pdb=" SG CYS x 114 " distance=2.06 Simple disulfide: pdb=" SG CYS n 13 " - pdb=" SG CYS y 24 " distance=2.00 Simple disulfide: pdb=" SG CYS o 12 " - pdb=" SG CYS y 114 " distance=2.08 Simple disulfide: pdb=" SG CYS o 13 " - pdb=" SG CYS z 24 " distance=1.98 Simple disulfide: pdb=" SG CYS p 12 " - pdb=" SG CYS z 114 " distance=2.00 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: 3.62 Conformation dependent library (CDL) restraints added in 1.9 seconds Enol-peptide restraints added in 953.7 nanoseconds 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10174 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 49 sheets defined 0.0% alpha, 57.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.00 Creating SS restraints... Processing sheet with id=AA1, first strand: chain '0' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN 0 110 " --> pdb=" O ASP 0 58 " (cutoff:3.500A) removed outlier: 9.486A pdb=" N SER 0 86 " --> pdb=" O ASNAA 38 " (cutoff:3.500A) removed outlier: 5.827A pdb=" N LEUAA 40 " --> pdb=" O SER 0 86 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILEAA 97 " --> pdb=" O LEUAA 40 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILEAA 64 " --> pdb=" O THRAA 80 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N THRAA 80 " --> pdb=" O ILEAA 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEUAA 66 " --> pdb=" O THRAA 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THRAA 78 " --> pdb=" O LEUAA 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VALAA 68 " --> pdb=" O ILEAA 76 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain '0' and resid 75 through 81 removed outlier: 6.688A pdb=" N VAL 0 68 " --> pdb=" O ILE 0 76 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR 0 78 " --> pdb=" O LEU 0 66 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU 0 66 " --> pdb=" O THR 0 78 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N THR 0 80 " --> pdb=" O ILE 0 64 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE 0 64 " --> pdb=" O THR 0 80 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE 0 97 " --> pdb=" O LEU 0 40 " (cutoff:3.500A) removed outlier: 13.888A pdb=" N SER 9 86 " --> pdb=" O ILE 0 36 " (cutoff:3.500A) removed outlier: 9.149A pdb=" N ASN 0 38 " --> pdb=" O SER 9 86 " (cutoff:3.500A) removed outlier: 9.486A pdb=" N ALA 9 88 " --> pdb=" O ASN 0 38 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU 0 40 " --> pdb=" O ALA 9 88 " (cutoff:3.500A) removed outlier: 8.294A pdb=" N THR 9 90 " --> pdb=" O LEU 0 40 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ASN 0 42 " --> pdb=" O THR 9 90 " (cutoff:3.500A) removed outlier: 8.427A pdb=" N ARG 9 92 " --> pdb=" O ASN 0 42 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N GLN 9 110 " --> pdb=" O ASP 9 58 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN 1 110 " --> pdb=" O ASP 1 58 " (cutoff:3.500A) removed outlier: 9.497A pdb=" N SER 1 86 " --> pdb=" O ASN 2 38 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N LEU 2 40 " --> pdb=" O SER 1 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE 2 97 " --> pdb=" O LEU 2 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE 2 64 " --> pdb=" O THR 2 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR 2 80 " --> pdb=" O ILE 2 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU 2 66 " --> pdb=" O THR 2 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR 2 78 " --> pdb=" O LEU 2 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL 2 68 " --> pdb=" O ILE 2 76 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '1' and resid 75 through 81 removed outlier: 6.689A pdb=" N VAL 1 68 " --> pdb=" O ILE 1 76 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR 1 78 " --> pdb=" O LEU 1 66 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU 1 66 " --> pdb=" O THR 1 78 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR 1 80 " --> pdb=" O ILE 1 64 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE 1 64 " --> pdb=" O THR 1 80 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE 1 97 " --> pdb=" O LEU 1 40 " (cutoff:3.500A) removed outlier: 13.916A pdb=" N SER z 86 " --> pdb=" O ILE 1 36 " (cutoff:3.500A) removed outlier: 9.151A pdb=" N ASN 1 38 " --> pdb=" O SER z 86 " (cutoff:3.500A) removed outlier: 9.463A pdb=" N ALA z 88 " --> pdb=" O ASN 1 38 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N LEU 1 40 " --> pdb=" O ALA z 88 " (cutoff:3.500A) removed outlier: 8.324A pdb=" N THR z 90 " --> pdb=" O LEU 1 40 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N ASN 1 42 " --> pdb=" O THR z 90 " (cutoff:3.500A) removed outlier: 8.419A pdb=" N ARG z 92 " --> pdb=" O ASN 1 42 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N GLN z 110 " --> pdb=" O ASP z 58 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '2' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN 2 110 " --> pdb=" O ASP 2 58 " (cutoff:3.500A) removed outlier: 9.492A pdb=" N SER 2 86 " --> pdb=" O ASN 3 38 " (cutoff:3.500A) removed outlier: 5.885A pdb=" N LEU 3 40 " --> pdb=" O SER 2 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE 3 97 " --> pdb=" O LEU 3 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE 3 64 " --> pdb=" O THR 3 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR 3 80 " --> pdb=" O ILE 3 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU 3 66 " --> pdb=" O THR 3 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR 3 78 " --> pdb=" O LEU 3 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL 3 68 " --> pdb=" O ILE 3 76 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '3' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN 3 110 " --> pdb=" O ASP 3 58 " (cutoff:3.500A) removed outlier: 9.501A pdb=" N SER 3 86 " --> pdb=" O ASN 4 38 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LEU 4 40 " --> pdb=" O SER 3 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE 4 97 " --> pdb=" O LEU 4 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE 4 64 " --> pdb=" O THR 4 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR 4 80 " --> pdb=" O ILE 4 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU 4 66 " --> pdb=" O THR 4 78 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N THR 4 78 " --> pdb=" O LEU 4 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL 4 68 " --> pdb=" O ILE 4 76 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '4' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN 4 110 " --> pdb=" O ASP 4 58 " (cutoff:3.500A) removed outlier: 9.494A pdb=" N SER 4 86 " --> pdb=" O ASN 5 38 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N LEU 5 40 " --> pdb=" O SER 4 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE 5 97 " --> pdb=" O LEU 5 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE 5 64 " --> pdb=" O THR 5 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR 5 80 " --> pdb=" O ILE 5 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU 5 66 " --> pdb=" O THR 5 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR 5 78 " --> pdb=" O LEU 5 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL 5 68 " --> pdb=" O ILE 5 76 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '5' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN 5 110 " --> pdb=" O ASP 5 58 " (cutoff:3.500A) removed outlier: 9.492A pdb=" N SER 5 86 " --> pdb=" O ASN 6 38 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N LEU 6 40 " --> pdb=" O SER 5 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE 6 97 " --> pdb=" O LEU 6 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE 6 64 " --> pdb=" O THR 6 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR 6 80 " --> pdb=" O ILE 6 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU 6 66 " --> pdb=" O THR 6 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR 6 78 " --> pdb=" O LEU 6 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL 6 68 " --> pdb=" O ILE 6 76 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '6' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN 6 110 " --> pdb=" O ASP 6 58 " (cutoff:3.500A) removed outlier: 9.497A pdb=" N SER 6 86 " --> pdb=" O ASN 7 38 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N LEU 7 40 " --> pdb=" O SER 6 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE 7 97 " --> pdb=" O LEU 7 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE 7 64 " --> pdb=" O THR 7 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR 7 80 " --> pdb=" O ILE 7 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU 7 66 " --> pdb=" O THR 7 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR 7 78 " --> pdb=" O LEU 7 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL 7 68 " --> pdb=" O ILE 7 76 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '7' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN 7 110 " --> pdb=" O ASP 7 58 " (cutoff:3.500A) removed outlier: 9.501A pdb=" N SER 7 86 " --> pdb=" O ASN 8 38 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N LEU 8 40 " --> pdb=" O SER 7 86 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE 8 97 " --> pdb=" O LEU 8 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE 8 64 " --> pdb=" O THR 8 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR 8 80 " --> pdb=" O ILE 8 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU 8 66 " --> pdb=" O THR 8 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR 8 78 " --> pdb=" O LEU 8 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL 8 68 " --> pdb=" O ILE 8 76 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '8' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN 8 110 " --> pdb=" O ASP 8 58 " (cutoff:3.500A) removed outlier: 9.509A pdb=" N SER 8 86 " --> pdb=" O ASN 9 38 " (cutoff:3.500A) removed outlier: 5.874A pdb=" N LEU 9 40 " --> pdb=" O SER 8 86 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE 9 97 " --> pdb=" O LEU 9 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE 9 64 " --> pdb=" O THR 9 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR 9 80 " --> pdb=" O ILE 9 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU 9 66 " --> pdb=" O THR 9 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR 9 78 " --> pdb=" O LEU 9 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL 9 68 " --> pdb=" O ILE 9 76 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'AA' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLNAA 110 " --> pdb=" O ASPAA 58 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'P' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN P 110 " --> pdb=" O ASP P 58 " (cutoff:3.500A) removed outlier: 9.479A pdb=" N SER P 86 " --> pdb=" O ASN Q 38 " (cutoff:3.500A) removed outlier: 5.812A pdb=" N LEU Q 40 " --> pdb=" O SER P 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE Q 97 " --> pdb=" O LEU Q 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE Q 64 " --> pdb=" O THR Q 80 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N THR Q 80 " --> pdb=" O ILE Q 64 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N LEU Q 66 " --> pdb=" O THR Q 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR Q 78 " --> pdb=" O LEU Q 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL Q 68 " --> pdb=" O ILE Q 76 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'P' and resid 36 through 42 removed outlier: 6.754A pdb=" N ILE P 97 " --> pdb=" O LEU P 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE P 64 " --> pdb=" O THR P 80 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N THR P 80 " --> pdb=" O ILE P 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU P 66 " --> pdb=" O THR P 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR P 78 " --> pdb=" O LEU P 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL P 68 " --> pdb=" O ILE P 76 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'Q' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN Q 110 " --> pdb=" O ASP Q 58 " (cutoff:3.500A) removed outlier: 9.499A pdb=" N SER Q 86 " --> pdb=" O ASN R 38 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N LEU R 40 " --> pdb=" O SER Q 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE R 97 " --> pdb=" O LEU R 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE R 64 " --> pdb=" O THR R 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR R 80 " --> pdb=" O ILE R 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU R 66 " --> pdb=" O THR R 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR R 78 " --> pdb=" O LEU R 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL R 68 " --> pdb=" O ILE R 76 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'R' and resid 18 through 31 removed outlier: 6.943A pdb=" N GLN R 110 " --> pdb=" O ASP R 58 " (cutoff:3.500A) removed outlier: 9.482A pdb=" N SER R 86 " --> pdb=" O ASN S 38 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N LEU S 40 " --> pdb=" O SER R 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE S 97 " --> pdb=" O LEU S 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE S 64 " --> pdb=" O THR S 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR S 80 " --> pdb=" O ILE S 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU S 66 " --> pdb=" O THR S 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR S 78 " --> pdb=" O LEU S 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL S 68 " --> pdb=" O ILE S 76 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'S' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN S 110 " --> pdb=" O ASP S 58 " (cutoff:3.500A) removed outlier: 9.476A pdb=" N SER S 86 " --> pdb=" O ASN T 38 " (cutoff:3.500A) removed outlier: 5.827A pdb=" N LEU T 40 " --> pdb=" O SER S 86 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE T 97 " --> pdb=" O LEU T 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE T 64 " --> pdb=" O THR T 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR T 80 " --> pdb=" O ILE T 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU T 66 " --> pdb=" O THR T 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR T 78 " --> pdb=" O LEU T 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL T 68 " --> pdb=" O ILE T 76 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'T' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN T 110 " --> pdb=" O ASP T 58 " (cutoff:3.500A) removed outlier: 9.487A pdb=" N SER T 86 " --> pdb=" O ASN U 38 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N LEU U 40 " --> pdb=" O SER T 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE U 97 " --> pdb=" O LEU U 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE U 64 " --> pdb=" O THR U 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR U 80 " --> pdb=" O ILE U 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU U 66 " --> pdb=" O THR U 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR U 78 " --> pdb=" O LEU U 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL U 68 " --> pdb=" O ILE U 76 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'U' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN U 110 " --> pdb=" O ASP U 58 " (cutoff:3.500A) removed outlier: 9.499A pdb=" N SER U 86 " --> pdb=" O ASN V 38 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N LEU V 40 " --> pdb=" O SER U 86 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE V 97 " --> pdb=" O LEU V 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE V 64 " --> pdb=" O THR V 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR V 80 " --> pdb=" O ILE V 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU V 66 " --> pdb=" O THR V 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR V 78 " --> pdb=" O LEU V 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL V 68 " --> pdb=" O ILE V 76 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'V' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN V 110 " --> pdb=" O ASP V 58 " (cutoff:3.500A) removed outlier: 9.500A pdb=" N SER V 86 " --> pdb=" O ASN W 38 " (cutoff:3.500A) removed outlier: 5.858A pdb=" N LEU W 40 " --> pdb=" O SER V 86 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ILE W 97 " --> pdb=" O LEU W 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE W 64 " --> pdb=" O THR W 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR W 80 " --> pdb=" O ILE W 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU W 66 " --> pdb=" O THR W 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR W 78 " --> pdb=" O LEU W 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL W 68 " --> pdb=" O ILE W 76 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'W' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN W 110 " --> pdb=" O ASP W 58 " (cutoff:3.500A) removed outlier: 9.489A pdb=" N SER W 86 " --> pdb=" O ASN X 38 " (cutoff:3.500A) removed outlier: 5.853A pdb=" N LEU X 40 " --> pdb=" O SER W 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE X 97 " --> pdb=" O LEU X 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE X 64 " --> pdb=" O THR X 80 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N THR X 80 " --> pdb=" O ILE X 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU X 66 " --> pdb=" O THR X 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR X 78 " --> pdb=" O LEU X 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL X 68 " --> pdb=" O ILE X 76 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'X' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN X 110 " --> pdb=" O ASP X 58 " (cutoff:3.500A) removed outlier: 9.490A pdb=" N SER X 86 " --> pdb=" O ASN Y 38 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N LEU Y 40 " --> pdb=" O SER X 86 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE Y 97 " --> pdb=" O LEU Y 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE Y 64 " --> pdb=" O THR Y 80 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N THR Y 80 " --> pdb=" O ILE Y 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU Y 66 " --> pdb=" O THR Y 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR Y 78 " --> pdb=" O LEU Y 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL Y 68 " --> pdb=" O ILE Y 76 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'Y' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN Y 110 " --> pdb=" O ASP Y 58 " (cutoff:3.500A) removed outlier: 9.498A pdb=" N SER Y 86 " --> pdb=" O ASN Z 38 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N LEU Z 40 " --> pdb=" O SER Y 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE Z 97 " --> pdb=" O LEU Z 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE Z 64 " --> pdb=" O THR Z 80 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N THR Z 80 " --> pdb=" O ILE Z 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU Z 66 " --> pdb=" O THR Z 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR Z 78 " --> pdb=" O LEU Z 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL Z 68 " --> pdb=" O ILE Z 76 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'Z' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN Z 110 " --> pdb=" O ASP Z 58 " (cutoff:3.500A) removed outlier: 9.489A pdb=" N SER Z 86 " --> pdb=" O ASN a 38 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N LEU a 40 " --> pdb=" O SER Z 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE a 97 " --> pdb=" O LEU a 40 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILE a 64 " --> pdb=" O THR a 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR a 80 " --> pdb=" O ILE a 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU a 66 " --> pdb=" O THR a 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR a 78 " --> pdb=" O LEU a 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL a 68 " --> pdb=" O ILE a 76 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'a' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN a 110 " --> pdb=" O ASP a 58 " (cutoff:3.500A) removed outlier: 9.485A pdb=" N SER a 86 " --> pdb=" O ASN b 38 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N LEU b 40 " --> pdb=" O SER a 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE b 97 " --> pdb=" O LEU b 40 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILE b 64 " --> pdb=" O THR b 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR b 80 " --> pdb=" O ILE b 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU b 66 " --> pdb=" O THR b 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR b 78 " --> pdb=" O LEU b 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL b 68 " --> pdb=" O ILE b 76 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'b' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN b 110 " --> pdb=" O ASP b 58 " (cutoff:3.500A) removed outlier: 9.494A pdb=" N SER b 86 " --> pdb=" O ASN c 38 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N LEU c 40 " --> pdb=" O SER b 86 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE c 97 " --> pdb=" O LEU c 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE c 64 " --> pdb=" O THR c 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR c 80 " --> pdb=" O ILE c 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU c 66 " --> pdb=" O THR c 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR c 78 " --> pdb=" O LEU c 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL c 68 " --> pdb=" O ILE c 76 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'c' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN c 110 " --> pdb=" O ASP c 58 " (cutoff:3.500A) removed outlier: 9.498A pdb=" N SER c 86 " --> pdb=" O ASN d 38 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N LEU d 40 " --> pdb=" O SER c 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE d 97 " --> pdb=" O LEU d 40 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILE d 64 " --> pdb=" O THR d 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR d 80 " --> pdb=" O ILE d 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU d 66 " --> pdb=" O THR d 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR d 78 " --> pdb=" O LEU d 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL d 68 " --> pdb=" O ILE d 76 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'd' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN d 110 " --> pdb=" O ASP d 58 " (cutoff:3.500A) removed outlier: 9.497A pdb=" N SER d 86 " --> pdb=" O ASN e 38 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N LEU e 40 " --> pdb=" O SER d 86 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE e 97 " --> pdb=" O LEU e 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE e 64 " --> pdb=" O THR e 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR e 80 " --> pdb=" O ILE e 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU e 66 " --> pdb=" O THR e 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR e 78 " --> pdb=" O LEU e 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL e 68 " --> pdb=" O ILE e 76 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'e' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN e 110 " --> pdb=" O ASP e 58 " (cutoff:3.500A) removed outlier: 9.503A pdb=" N SER e 86 " --> pdb=" O ASN f 38 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N LEU f 40 " --> pdb=" O SER e 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE f 97 " --> pdb=" O LEU f 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE f 64 " --> pdb=" O THR f 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR f 80 " --> pdb=" O ILE f 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU f 66 " --> pdb=" O THR f 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR f 78 " --> pdb=" O LEU f 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL f 68 " --> pdb=" O ILE f 76 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'f' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN f 110 " --> pdb=" O ASP f 58 " (cutoff:3.500A) removed outlier: 9.503A pdb=" N SER f 86 " --> pdb=" O ASN g 38 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N LEU g 40 " --> pdb=" O SER f 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE g 97 " --> pdb=" O LEU g 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE g 64 " --> pdb=" O THR g 80 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N THR g 80 " --> pdb=" O ILE g 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU g 66 " --> pdb=" O THR g 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR g 78 " --> pdb=" O LEU g 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL g 68 " --> pdb=" O ILE g 76 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'g' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN g 110 " --> pdb=" O ASP g 58 " (cutoff:3.500A) removed outlier: 9.488A pdb=" N SER g 86 " --> pdb=" O ASN h 38 " (cutoff:3.500A) removed outlier: 5.852A pdb=" N LEU h 40 " --> pdb=" O SER g 86 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE h 97 " --> pdb=" O LEU h 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE h 64 " --> pdb=" O THR h 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR h 80 " --> pdb=" O ILE h 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU h 66 " --> pdb=" O THR h 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR h 78 " --> pdb=" O LEU h 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL h 68 " --> pdb=" O ILE h 76 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'h' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN h 110 " --> pdb=" O ASP h 58 " (cutoff:3.500A) removed outlier: 9.505A pdb=" N SER h 86 " --> pdb=" O ASN i 38 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N LEU i 40 " --> pdb=" O SER h 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE i 97 " --> pdb=" O LEU i 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE i 64 " --> pdb=" O THR i 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR i 80 " --> pdb=" O ILE i 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU i 66 " --> pdb=" O THR i 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR i 78 " --> pdb=" O LEU i 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL i 68 " --> pdb=" O ILE i 76 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'i' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN i 110 " --> pdb=" O ASP i 58 " (cutoff:3.500A) removed outlier: 9.491A pdb=" N SER i 86 " --> pdb=" O ASN j 38 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N LEU j 40 " --> pdb=" O SER i 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE j 97 " --> pdb=" O LEU j 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE j 64 " --> pdb=" O THR j 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR j 80 " --> pdb=" O ILE j 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU j 66 " --> pdb=" O THR j 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR j 78 " --> pdb=" O LEU j 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL j 68 " --> pdb=" O ILE j 76 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'j' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN j 110 " --> pdb=" O ASP j 58 " (cutoff:3.500A) removed outlier: 9.511A pdb=" N SER j 86 " --> pdb=" O ASN k 38 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N LEU k 40 " --> pdb=" O SER j 86 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ILE k 97 " --> pdb=" O LEU k 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE k 64 " --> pdb=" O THR k 80 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N THR k 80 " --> pdb=" O ILE k 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU k 66 " --> pdb=" O THR k 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR k 78 " --> pdb=" O LEU k 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL k 68 " --> pdb=" O ILE k 76 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'k' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN k 110 " --> pdb=" O ASP k 58 " (cutoff:3.500A) removed outlier: 9.508A pdb=" N SER k 86 " --> pdb=" O ASN l 38 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N LEU l 40 " --> pdb=" O SER k 86 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE l 97 " --> pdb=" O LEU l 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE l 64 " --> pdb=" O THR l 80 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N THR l 80 " --> pdb=" O ILE l 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU l 66 " --> pdb=" O THR l 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR l 78 " --> pdb=" O LEU l 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL l 68 " --> pdb=" O ILE l 76 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'l' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN l 110 " --> pdb=" O ASP l 58 " (cutoff:3.500A) removed outlier: 9.478A pdb=" N SER l 86 " --> pdb=" O ASN m 38 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N LEU m 40 " --> pdb=" O SER l 86 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ILE m 97 " --> pdb=" O LEU m 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE m 64 " --> pdb=" O THR m 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR m 80 " --> pdb=" O ILE m 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU m 66 " --> pdb=" O THR m 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR m 78 " --> pdb=" O LEU m 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL m 68 " --> pdb=" O ILE m 76 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'm' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN m 110 " --> pdb=" O ASP m 58 " (cutoff:3.500A) removed outlier: 9.480A pdb=" N SER m 86 " --> pdb=" O ASN n 38 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N LEU n 40 " --> pdb=" O SER m 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE n 97 " --> pdb=" O LEU n 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE n 64 " --> pdb=" O THR n 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR n 80 " --> pdb=" O ILE n 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU n 66 " --> pdb=" O THR n 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR n 78 " --> pdb=" O LEU n 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL n 68 " --> pdb=" O ILE n 76 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'n' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN n 110 " --> pdb=" O ASP n 58 " (cutoff:3.500A) removed outlier: 9.502A pdb=" N SER n 86 " --> pdb=" O ASN o 38 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N LEU o 40 " --> pdb=" O SER n 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE o 97 " --> pdb=" O LEU o 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE o 64 " --> pdb=" O THR o 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR o 80 " --> pdb=" O ILE o 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU o 66 " --> pdb=" O THR o 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR o 78 " --> pdb=" O LEU o 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL o 68 " --> pdb=" O ILE o 76 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'o' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN o 110 " --> pdb=" O ASP o 58 " (cutoff:3.500A) removed outlier: 9.499A pdb=" N SER o 86 " --> pdb=" O ASN p 38 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N LEU p 40 " --> pdb=" O SER o 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE p 97 " --> pdb=" O LEU p 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE p 64 " --> pdb=" O THR p 80 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N THR p 80 " --> pdb=" O ILE p 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU p 66 " --> pdb=" O THR p 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR p 78 " --> pdb=" O LEU p 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL p 68 " --> pdb=" O ILE p 76 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'p' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN p 110 " --> pdb=" O ASP p 58 " (cutoff:3.500A) removed outlier: 9.500A pdb=" N SER p 86 " --> pdb=" O ASN q 38 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N LEU q 40 " --> pdb=" O SER p 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE q 97 " --> pdb=" O LEU q 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE q 64 " --> pdb=" O THR q 80 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N THR q 80 " --> pdb=" O ILE q 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU q 66 " --> pdb=" O THR q 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR q 78 " --> pdb=" O LEU q 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL q 68 " --> pdb=" O ILE q 76 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'q' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN q 110 " --> pdb=" O ASP q 58 " (cutoff:3.500A) removed outlier: 9.521A pdb=" N SER q 86 " --> pdb=" O ASN r 38 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N LEU r 40 " --> pdb=" O SER q 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE r 97 " --> pdb=" O LEU r 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE r 64 " --> pdb=" O THR r 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR r 80 " --> pdb=" O ILE r 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU r 66 " --> pdb=" O THR r 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR r 78 " --> pdb=" O LEU r 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL r 68 " --> pdb=" O ILE r 76 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'r' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN r 110 " --> pdb=" O ASP r 58 " (cutoff:3.500A) removed outlier: 9.495A pdb=" N SER r 86 " --> pdb=" O ASN s 38 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N LEU s 40 " --> pdb=" O SER r 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE s 97 " --> pdb=" O LEU s 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE s 64 " --> pdb=" O THR s 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR s 80 " --> pdb=" O ILE s 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU s 66 " --> pdb=" O THR s 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR s 78 " --> pdb=" O LEU s 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL s 68 " --> pdb=" O ILE s 76 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 's' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN s 110 " --> pdb=" O ASP s 58 " (cutoff:3.500A) removed outlier: 9.503A pdb=" N SER s 86 " --> pdb=" O ASN t 38 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N LEU t 40 " --> pdb=" O SER s 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE t 97 " --> pdb=" O LEU t 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE t 64 " --> pdb=" O THR t 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR t 80 " --> pdb=" O ILE t 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU t 66 " --> pdb=" O THR t 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR t 78 " --> pdb=" O LEU t 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL t 68 " --> pdb=" O ILE t 76 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 't' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN t 110 " --> pdb=" O ASP t 58 " (cutoff:3.500A) removed outlier: 9.489A pdb=" N SER t 86 " --> pdb=" O ASN u 38 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N LEU u 40 " --> pdb=" O SER t 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE u 97 " --> pdb=" O LEU u 40 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILE u 64 " --> pdb=" O THR u 80 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N THR u 80 " --> pdb=" O ILE u 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU u 66 " --> pdb=" O THR u 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR u 78 " --> pdb=" O LEU u 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL u 68 " --> pdb=" O ILE u 76 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'u' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN u 110 " --> pdb=" O ASP u 58 " (cutoff:3.500A) removed outlier: 9.493A pdb=" N SER u 86 " --> pdb=" O ASN v 38 " (cutoff:3.500A) removed outlier: 5.858A pdb=" N LEU v 40 " --> pdb=" O SER u 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE v 97 " --> pdb=" O LEU v 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE v 64 " --> pdb=" O THR v 80 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N THR v 80 " --> pdb=" O ILE v 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU v 66 " --> pdb=" O THR v 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR v 78 " --> pdb=" O LEU v 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL v 68 " --> pdb=" O ILE v 76 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'v' and resid 18 through 31 removed outlier: 6.943A pdb=" N GLN v 110 " --> pdb=" O ASP v 58 " (cutoff:3.500A) removed outlier: 9.494A pdb=" N SER v 86 " --> pdb=" O ASN w 38 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N LEU w 40 " --> pdb=" O SER v 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE w 97 " --> pdb=" O LEU w 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE w 64 " --> pdb=" O THR w 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR w 80 " --> pdb=" O ILE w 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU w 66 " --> pdb=" O THR w 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR w 78 " --> pdb=" O LEU w 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL w 68 " --> pdb=" O ILE w 76 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'w' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN w 110 " --> pdb=" O ASP w 58 " (cutoff:3.500A) removed outlier: 9.495A pdb=" N SER w 86 " --> pdb=" O ASN x 38 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N LEU x 40 " --> pdb=" O SER w 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE x 97 " --> pdb=" O LEU x 40 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE x 64 " --> pdb=" O THR x 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR x 80 " --> pdb=" O ILE x 64 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU x 66 " --> pdb=" O THR x 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR x 78 " --> pdb=" O LEU x 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL x 68 " --> pdb=" O ILE x 76 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'x' and resid 18 through 31 removed outlier: 6.945A pdb=" N GLN x 110 " --> pdb=" O ASP x 58 " (cutoff:3.500A) removed outlier: 9.503A pdb=" N SER x 86 " --> pdb=" O ASN y 38 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N LEU y 40 " --> pdb=" O SER x 86 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ILE y 97 " --> pdb=" O LEU y 40 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE y 64 " --> pdb=" O THR y 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR y 80 " --> pdb=" O ILE y 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU y 66 " --> pdb=" O THR y 78 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR y 78 " --> pdb=" O LEU y 66 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL y 68 " --> pdb=" O ILE y 76 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'y' and resid 18 through 31 removed outlier: 6.944A pdb=" N GLN y 110 " --> pdb=" O ASP y 58 " (cutoff:3.500A) removed outlier: 9.496A pdb=" N SER y 86 " --> pdb=" O ASN z 38 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N LEU z 40 " --> pdb=" O SER y 86 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N ILE z 97 " --> pdb=" O LEU z 40 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILE z 64 " --> pdb=" O THR z 80 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N THR z 80 " --> pdb=" O ILE z 64 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU z 66 " --> pdb=" O THR z 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR z 78 " --> pdb=" O LEU z 66 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL z 68 " --> pdb=" O ILE z 76 " (cutoff:3.500A) 2199 hydrogen bonds defined for protein. 5877 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 9.53 Time building geometry restraints manager: 4.84 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 13341 1.35 - 1.47: 10236 1.47 - 1.59: 18224 1.59 - 1.71: 0 1.71 - 1.83: 288 Bond restraints: 42089 Sorted by residual: bond pdb=" CA THRAA 37 " pdb=" C THRAA 37 " ideal model delta sigma weight residual 1.523 1.538 -0.015 1.61e-02 3.86e+03 8.91e-01 bond pdb=" CA THR r 37 " pdb=" C THR r 37 " ideal model delta sigma weight residual 1.523 1.537 -0.015 1.61e-02 3.86e+03 8.34e-01 bond pdb=" CA ALA k 62 " pdb=" C ALA k 62 " ideal model delta sigma weight residual 1.518 1.526 -0.009 9.60e-03 1.09e+04 8.31e-01 bond pdb=" CA ALA l 62 " pdb=" C ALA l 62 " ideal model delta sigma weight residual 1.518 1.526 -0.009 9.60e-03 1.09e+04 7.99e-01 bond pdb=" CA THR h 37 " pdb=" C THR h 37 " ideal model delta sigma weight residual 1.523 1.537 -0.014 1.61e-02 3.86e+03 7.96e-01 ... (remaining 42084 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.06: 53141 1.06 - 2.13: 3478 2.13 - 3.19: 1034 3.19 - 4.26: 219 4.26 - 5.32: 54 Bond angle restraints: 57926 Sorted by residual: angle pdb=" N THRAA 37 " pdb=" CA THRAA 37 " pdb=" C THRAA 37 " ideal model delta sigma weight residual 110.44 106.35 4.09 1.20e+00 6.94e-01 1.16e+01 angle pdb=" N THR X 37 " pdb=" CA THR X 37 " pdb=" C THR X 37 " ideal model delta sigma weight residual 110.44 106.36 4.08 1.20e+00 6.94e-01 1.15e+01 angle pdb=" N THR S 37 " pdb=" CA THR S 37 " pdb=" C THR S 37 " ideal model delta sigma weight residual 110.44 106.36 4.08 1.20e+00 6.94e-01 1.15e+01 angle pdb=" N THR e 37 " pdb=" CA THR e 37 " pdb=" C THR e 37 " ideal model delta sigma weight residual 110.44 106.37 4.07 1.20e+00 6.94e-01 1.15e+01 angle pdb=" N THR 7 37 " pdb=" CA THR 7 37 " pdb=" C THR 7 37 " ideal model delta sigma weight residual 110.44 106.37 4.07 1.20e+00 6.94e-01 1.15e+01 ... (remaining 57921 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 12.24: 20408 12.24 - 24.48: 2506 24.48 - 36.73: 1461 36.73 - 48.97: 535 48.97 - 61.21: 78 Dihedral angle restraints: 24988 sinusoidal: 9103 harmonic: 15885 Sorted by residual: dihedral pdb=" CA THR i 11 " pdb=" C THR i 11 " pdb=" N CYS i 12 " pdb=" CA CYS i 12 " ideal model delta harmonic sigma weight residual 180.00 163.81 16.19 0 5.00e+00 4.00e-02 1.05e+01 dihedral pdb=" CA THR c 11 " pdb=" C THR c 11 " pdb=" N CYS c 12 " pdb=" CA CYS c 12 " ideal model delta harmonic sigma weight residual 180.00 163.84 16.16 0 5.00e+00 4.00e-02 1.04e+01 dihedral pdb=" CA THR 4 11 " pdb=" C THR 4 11 " pdb=" N CYS 4 12 " pdb=" CA CYS 4 12 " ideal model delta harmonic sigma weight residual 180.00 163.85 16.15 0 5.00e+00 4.00e-02 1.04e+01 ... (remaining 24985 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.029: 4519 0.029 - 0.058: 1820 0.058 - 0.088: 459 0.088 - 0.117: 236 0.117 - 0.146: 117 Chirality restraints: 7151 Sorted by residual: chirality pdb=" CA ILE V 97 " pdb=" N ILE V 97 " pdb=" C ILE V 97 " pdb=" CB ILE V 97 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.33e-01 chirality pdb=" CA ILE R 97 " pdb=" N ILE R 97 " pdb=" C ILE R 97 " pdb=" CB ILE R 97 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.19e-01 chirality pdb=" CA ILE l 97 " pdb=" N ILE l 97 " pdb=" C ILE l 97 " pdb=" CB ILE l 97 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.16e-01 ... (remaining 7148 not shown) Planarity restraints: 7438 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ALA r 62 " -0.035 5.00e-02 4.00e+02 5.30e-02 4.49e+00 pdb=" N PRO r 63 " 0.092 5.00e-02 4.00e+02 pdb=" CA PRO r 63 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO r 63 " -0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA Y 62 " 0.035 5.00e-02 4.00e+02 5.29e-02 4.47e+00 pdb=" N PRO Y 63 " -0.091 5.00e-02 4.00e+02 pdb=" CA PRO Y 63 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO Y 63 " 0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA 3 62 " -0.035 5.00e-02 4.00e+02 5.28e-02 4.46e+00 pdb=" N PRO 3 63 " 0.091 5.00e-02 4.00e+02 pdb=" CA PRO 3 63 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO 3 63 " -0.029 5.00e-02 4.00e+02 ... (remaining 7435 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.72: 1921 2.72 - 3.26: 36631 3.26 - 3.81: 67889 3.81 - 4.35: 86313 4.35 - 4.90: 156014 Nonbonded interactions: 348768 Sorted by model distance: nonbonded pdb=" OD2 ASP s 21 " pdb=" OH TYR s 119 " model vdw 2.170 3.040 nonbonded pdb=" OD2 ASP 9 21 " pdb=" OH TYR 9 119 " model vdw 2.170 3.040 nonbonded pdb=" OD2 ASP 2 21 " pdb=" OH TYR 2 119 " model vdw 2.170 3.040 nonbonded pdb=" OD2 ASP d 21 " pdb=" OH TYR d 119 " model vdw 2.170 3.040 nonbonded pdb=" OD2 ASP i 21 " pdb=" OH TYR i 119 " model vdw 2.170 3.040 ... (remaining 348763 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 '0' and resid 9 through 121) selection = (chain '1' and resid 9 through 121) selection = (chain '2' and resid 9 through 121) selection = (chain '3' and resid 9 through 121) selection = (chain '4' and resid 9 through 121) selection = (chain '5' and resid 9 through 121) selection = (chain '6' and resid 9 through 121) selection = (chain '7' and resid 9 through 121) selection = (chain '8' and resid 9 through 121) selection = (chain '9' and resid 9 through 121) selection = (chain 'AA' and resid 9 through 121) selection = (chain 'P' and resid 9 through 121) selection = (chain 'Q' and resid 9 through 121) selection = (chain 'R' and resid 9 through 121) selection = (chain 'S' and resid 9 through 121) selection = (chain 'T' and resid 9 through 121) selection = (chain 'U' and resid 9 through 121) selection = (chain 'V' and resid 9 through 121) selection = (chain 'W' and resid 9 through 121) selection = (chain 'X' and resid 9 through 121) selection = (chain 'Y' and resid 9 through 121) selection = (chain 'Z' and resid 9 through 121) selection = chain 'a' selection = (chain 'b' and resid 9 through 121) selection = (chain 'c' and resid 9 through 121) selection = (chain 'd' and resid 9 through 121) selection = (chain 'e' and resid 9 through 121) selection = (chain 'f' and resid 9 through 121) selection = (chain 'g' and resid 9 through 121) selection = (chain 'h' and resid 9 through 121) selection = (chain 'i' and resid 9 through 121) selection = (chain 'j' and resid 9 through 121) selection = (chain 'k' and resid 9 through 121) selection = (chain 'l' and resid 9 through 121) selection = (chain 'm' and resid 9 through 121) selection = (chain 'n' and resid 9 through 121) selection = (chain 'o' and resid 9 through 121) selection = (chain 'p' and resid 9 through 121) selection = (chain 'q' and resid 9 through 121) selection = (chain 'r' and resid 9 through 121) selection = (chain 's' and resid 9 through 121) selection = (chain 't' and resid 9 through 121) selection = (chain 'u' and resid 9 through 121) selection = (chain 'v' and resid 9 through 121) selection = (chain 'w' and resid 9 through 121) selection = (chain 'x' and resid 9 through 121) selection = (chain 'y' and resid 9 through 121) selection = (chain 'z' and resid 9 through 121) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.730 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: 0.020 Extract box with map and model: 0.510 Check model and map are aligned: 0.150 Set scattering table: 0.130 Process input model: 41.630 Find NCS groups from input model: 0.630 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:6.480 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 51.360 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8087 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 0.135 42164 Z= 0.176 Angle : 0.699 8.900 58076 Z= 0.410 Chirality : 0.039 0.146 7151 Planarity : 0.006 0.053 7438 Dihedral : 15.169 61.210 14589 Min Nonbonded Distance : 2.170 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.34 % Favored : 94.66 % Rotamer: Outliers : 5.26 % Allowed : 27.02 % Favored : 67.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.66 (0.11), residues: 5375 helix: None (None), residues: 0 sheet: 0.60 (0.10), residues: 2880 loop : -1.77 (0.11), residues: 2495 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG z 118 TYR 0.010 0.001 TYR 4 91 PHE 0.009 0.002 PHE l 54 TRP 0.006 0.001 TRP 6 27 Details of bonding type rmsd covalent geometry : bond 0.00314 (42089) covalent geometry : angle 0.68179 (57926) SS BOND : bond 0.04587 ( 75) SS BOND : angle 3.10127 ( 150) hydrogen bonds : bond 0.10805 ( 2199) hydrogen bonds : angle 7.02596 ( 5877) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1644 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 240 poor density : 1404 time to evaluate : 1.642 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: 3 70 ASP cc_start: 0.8210 (p0) cc_final: 0.7980 (p0) REVERT: i 49 MET cc_start: 0.6527 (OUTLIER) cc_final: 0.6235 (tpp) REVERT: i 77 ASP cc_start: 0.7154 (t0) cc_final: 0.6928 (t0) REVERT: j 77 ASP cc_start: 0.7212 (t0) cc_final: 0.6966 (t0) REVERT: o 49 MET cc_start: 0.6468 (OUTLIER) cc_final: 0.6211 (tpp) REVERT: y 77 ASP cc_start: 0.7197 (t0) cc_final: 0.6931 (t0) outliers start: 240 outliers final: 125 residues processed: 1565 average time/residue: 0.5128 time to fit residues: 1054.8716 Evaluate side-chains 1353 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 127 poor density : 1226 time to evaluate : 1.539 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 105 THR Chi-restraints excluded: chain 1 residue 24 CYS Chi-restraints excluded: chain 1 residue 46 ASN Chi-restraints excluded: chain 1 residue 49 MET Chi-restraints excluded: chain 1 residue 105 THR Chi-restraints excluded: chain 2 residue 24 CYS Chi-restraints excluded: chain 2 residue 46 ASN Chi-restraints excluded: chain 2 residue 105 THR Chi-restraints excluded: chain 3 residue 24 CYS Chi-restraints excluded: chain 3 residue 105 THR Chi-restraints excluded: chain 4 residue 24 CYS Chi-restraints excluded: chain 4 residue 46 ASN Chi-restraints excluded: chain 4 residue 49 MET Chi-restraints excluded: chain 4 residue 105 THR Chi-restraints excluded: chain 5 residue 24 CYS Chi-restraints excluded: chain 5 residue 46 ASN Chi-restraints excluded: chain 5 residue 49 MET Chi-restraints excluded: chain 5 residue 105 THR Chi-restraints excluded: chain 6 residue 24 CYS Chi-restraints excluded: chain 6 residue 105 THR Chi-restraints excluded: chain 7 residue 24 CYS Chi-restraints excluded: chain 7 residue 49 MET Chi-restraints excluded: chain 7 residue 105 THR Chi-restraints excluded: chain 8 residue 24 CYS Chi-restraints excluded: chain 8 residue 46 ASN Chi-restraints excluded: chain 8 residue 49 MET Chi-restraints excluded: chain 8 residue 105 THR Chi-restraints excluded: chain 9 residue 24 CYS Chi-restraints excluded: chain 9 residue 49 MET Chi-restraints excluded: chain AA residue 24 CYS Chi-restraints excluded: chain AA residue 49 MET Chi-restraints excluded: chain AA residue 105 THR Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain Q residue 49 MET Chi-restraints excluded: chain Q residue 105 THR Chi-restraints excluded: chain R residue 49 MET Chi-restraints excluded: chain R residue 105 THR Chi-restraints excluded: chain S residue 46 ASN Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain T residue 105 THR Chi-restraints excluded: chain U residue 105 THR Chi-restraints excluded: chain V residue 46 ASN Chi-restraints excluded: chain V residue 105 THR Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain X residue 46 ASN Chi-restraints excluded: chain X residue 49 MET Chi-restraints excluded: chain X residue 105 THR Chi-restraints excluded: chain Y residue 46 ASN Chi-restraints excluded: chain Y residue 105 THR Chi-restraints excluded: chain Z residue 105 THR Chi-restraints excluded: chain a residue 46 ASN Chi-restraints excluded: chain a residue 49 MET Chi-restraints excluded: chain a residue 105 THR Chi-restraints excluded: chain b residue 49 MET Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain c residue 24 CYS Chi-restraints excluded: chain c residue 46 ASN Chi-restraints excluded: chain c residue 105 THR Chi-restraints excluded: chain d residue 49 MET Chi-restraints excluded: chain d residue 105 THR Chi-restraints excluded: chain e residue 24 CYS Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 49 MET Chi-restraints excluded: chain e residue 105 THR Chi-restraints excluded: chain f residue 24 CYS Chi-restraints excluded: chain f residue 49 MET Chi-restraints excluded: chain g residue 24 CYS Chi-restraints excluded: chain g residue 49 MET Chi-restraints excluded: chain g residue 105 THR Chi-restraints excluded: chain h residue 24 CYS Chi-restraints excluded: chain h residue 49 MET Chi-restraints excluded: chain h residue 105 THR Chi-restraints excluded: chain i residue 24 CYS Chi-restraints excluded: chain i residue 49 MET Chi-restraints excluded: chain i residue 105 THR Chi-restraints excluded: chain j residue 24 CYS Chi-restraints excluded: chain j residue 46 ASN Chi-restraints excluded: chain j residue 49 MET Chi-restraints excluded: chain j residue 105 THR Chi-restraints excluded: chain k residue 24 CYS Chi-restraints excluded: chain k residue 46 ASN Chi-restraints excluded: chain k residue 49 MET Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain l residue 24 CYS Chi-restraints excluded: chain l residue 49 MET Chi-restraints excluded: chain l residue 105 THR Chi-restraints excluded: chain m residue 24 CYS Chi-restraints excluded: chain m residue 105 THR Chi-restraints excluded: chain n residue 24 CYS Chi-restraints excluded: chain n residue 105 THR Chi-restraints excluded: chain o residue 24 CYS Chi-restraints excluded: chain o residue 49 MET Chi-restraints excluded: chain o residue 105 THR Chi-restraints excluded: chain p residue 24 CYS Chi-restraints excluded: chain p residue 46 ASN Chi-restraints excluded: chain p residue 49 MET Chi-restraints excluded: chain p residue 105 THR Chi-restraints excluded: chain q residue 24 CYS Chi-restraints excluded: chain q residue 46 ASN Chi-restraints excluded: chain q residue 49 MET Chi-restraints excluded: chain q residue 105 THR Chi-restraints excluded: chain r residue 24 CYS Chi-restraints excluded: chain r residue 46 ASN Chi-restraints excluded: chain r residue 105 THR Chi-restraints excluded: chain s residue 24 CYS Chi-restraints excluded: chain s residue 46 ASN Chi-restraints excluded: chain s residue 105 THR Chi-restraints excluded: chain t residue 24 CYS Chi-restraints excluded: chain t residue 49 MET Chi-restraints excluded: chain t residue 105 THR Chi-restraints excluded: chain u residue 24 CYS Chi-restraints excluded: chain u residue 49 MET Chi-restraints excluded: chain u residue 105 THR Chi-restraints excluded: chain v residue 24 CYS Chi-restraints excluded: chain v residue 105 THR Chi-restraints excluded: chain w residue 24 CYS Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 105 THR Chi-restraints excluded: chain x residue 24 CYS Chi-restraints excluded: chain x residue 105 THR Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 46 ASN Chi-restraints excluded: chain y residue 105 THR Chi-restraints excluded: chain z residue 24 CYS Chi-restraints excluded: chain z residue 46 ASN Chi-restraints excluded: chain z residue 105 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 394 optimal weight: 20.0000 chunk 430 optimal weight: 10.0000 chunk 41 optimal weight: 6.9990 chunk 265 optimal weight: 5.9990 chunk 523 optimal weight: 20.0000 chunk 497 optimal weight: 30.0000 chunk 414 optimal weight: 6.9990 chunk 310 optimal weight: 30.0000 chunk 488 optimal weight: 10.0000 chunk 366 optimal weight: 9.9990 chunk 223 optimal weight: 10.0000 overall best weight: 7.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 46 ASN 3 46 ASN 4 79 GLN 5 79 GLN 6 79 GLN 7 46 ASN 7 79 GLN 9 79 GLN P 20 GLN Q 20 GLN R 20 GLN R 47 GLN S 20 GLN S 47 GLN T 20 GLN T 47 GLN T 79 GLN U 20 GLN U 46 ASN U 79 GLN V 20 GLN W 20 GLN Z 46 ASN a 47 GLN a 79 GLN b 46 ASN b 79 GLN c 20 GLN c 79 GLN d 47 GLN e 48 ASN g 46 ASN g 48 ASN g 79 GLN h 79 GLN j 20 GLN k 20 GLN m 48 ASN n 46 ASN o 46 ASN p 79 GLN r 20 GLN s 20 GLN t 20 GLN t 46 ASN u 46 ASN w 20 GLN x 46 ASN x 79 GLN y 20 GLN z 20 GLN z 79 GLN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2907 r_free = 0.2907 target = 0.068097 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2611 r_free = 0.2611 target = 0.055133 restraints weight = 100999.185| |-----------------------------------------------------------------------------| r_work (start): 0.2599 rms_B_bonded: 3.82 r_work: 0.2440 rms_B_bonded: 3.65 restraints_weight: 0.5000 r_work (final): 0.2440 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8780 moved from start: 0.2465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.038 42164 Z= 0.296 Angle : 0.684 11.203 58076 Z= 0.372 Chirality : 0.042 0.139 7151 Planarity : 0.006 0.052 7438 Dihedral : 7.110 50.801 6151 Min Nonbonded Distance : 2.496 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.05 % Favored : 93.95 % Rotamer: Outliers : 5.33 % Allowed : 23.18 % Favored : 71.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.35 (0.11), residues: 5375 helix: None (None), residues: 0 sheet: 0.73 (0.09), residues: 3166 loop : -1.73 (0.12), residues: 2209 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG 2 56 TYR 0.018 0.001 TYR P 109 PHE 0.013 0.002 PHE r 54 TRP 0.006 0.001 TRP c 27 Details of bonding type rmsd covalent geometry : bond 0.00710 (42089) covalent geometry : angle 0.67383 (57926) SS BOND : bond 0.00676 ( 75) SS BOND : angle 2.35967 ( 150) hydrogen bonds : bond 0.04988 ( 2199) hydrogen bonds : angle 6.24066 ( 5877) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1328 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 243 poor density : 1085 time to evaluate : 1.675 Fit side-chains REVERT: 0 49 MET cc_start: 0.8850 (OUTLIER) cc_final: 0.8598 (tpp) REVERT: 0 68 VAL cc_start: 0.9683 (t) cc_final: 0.9404 (p) REVERT: 0 77 ASP cc_start: 0.8697 (t0) cc_final: 0.8018 (t0) REVERT: 1 49 MET cc_start: 0.8888 (OUTLIER) cc_final: 0.8635 (tpp) REVERT: 1 77 ASP cc_start: 0.8581 (t0) cc_final: 0.7977 (t0) REVERT: 1 118 ARG cc_start: 0.9271 (mtp85) cc_final: 0.8961 (mtp85) REVERT: 2 38 ASN cc_start: 0.8963 (t0) cc_final: 0.8576 (t160) REVERT: 2 46 ASN cc_start: 0.8887 (OUTLIER) cc_final: 0.8679 (m-40) REVERT: 2 47 GLN cc_start: 0.9068 (tt0) cc_final: 0.8772 (tt0) REVERT: 2 48 ASN cc_start: 0.9308 (m-40) cc_final: 0.9030 (m110) REVERT: 2 49 MET cc_start: 0.8775 (OUTLIER) cc_final: 0.8527 (tpp) REVERT: 2 77 ASP cc_start: 0.8570 (t0) cc_final: 0.7896 (t0) REVERT: 2 118 ARG cc_start: 0.9102 (mtp85) cc_final: 0.8540 (mtp85) REVERT: 3 46 ASN cc_start: 0.8983 (OUTLIER) cc_final: 0.8544 (m-40) REVERT: 4 46 ASN cc_start: 0.8808 (OUTLIER) cc_final: 0.8546 (m-40) REVERT: 5 49 MET cc_start: 0.8841 (OUTLIER) cc_final: 0.8376 (tpp) REVERT: 5 56 ARG cc_start: 0.9283 (ttm-80) cc_final: 0.8953 (ttm-80) REVERT: 7 49 MET cc_start: 0.8838 (OUTLIER) cc_final: 0.8586 (tpp) REVERT: 7 77 ASP cc_start: 0.8555 (t0) cc_final: 0.7941 (t0) REVERT: 7 118 ARG cc_start: 0.9239 (mtp85) cc_final: 0.8830 (mtp85) REVERT: 8 42 ASN cc_start: 0.8641 (p0) cc_final: 0.8403 (p0) REVERT: 8 77 ASP cc_start: 0.8584 (t0) cc_final: 0.7940 (t0) REVERT: 8 118 ARG cc_start: 0.9226 (mtp85) cc_final: 0.8942 (mtt-85) REVERT: 9 46 ASN cc_start: 0.8666 (OUTLIER) cc_final: 0.8344 (m-40) REVERT: 9 48 ASN cc_start: 0.9244 (m110) cc_final: 0.9040 (m110) REVERT: 9 77 ASP cc_start: 0.8601 (t0) cc_final: 0.8029 (t0) REVERT: 9 118 ARG cc_start: 0.9161 (mtp85) cc_final: 0.8825 (mtp85) REVERT: AA 12 CYS cc_start: 0.8685 (OUTLIER) cc_final: 0.8464 (t) REVERT: AA 17 ASN cc_start: 0.8195 (p0) cc_final: 0.7983 (p0) REVERT: AA 46 ASN cc_start: 0.8920 (OUTLIER) cc_final: 0.8397 (m-40) REVERT: AA 77 ASP cc_start: 0.8727 (t0) cc_final: 0.8202 (t0) REVERT: AA 92 ARG cc_start: 0.5368 (OUTLIER) cc_final: 0.1874 (pmt170) REVERT: P 19 VAL cc_start: 0.8698 (p) cc_final: 0.8322 (m) REVERT: P 48 ASN cc_start: 0.9022 (m110) cc_final: 0.8809 (m110) REVERT: P 49 MET cc_start: 0.9050 (OUTLIER) cc_final: 0.8827 (tpp) REVERT: P 50 ILE cc_start: 0.9379 (tt) cc_final: 0.9047 (tt) REVERT: P 77 ASP cc_start: 0.8733 (t0) cc_final: 0.8043 (t0) REVERT: P 118 ARG cc_start: 0.9183 (mtp85) cc_final: 0.8448 (mtp85) REVERT: Q 48 ASN cc_start: 0.9053 (m110) cc_final: 0.8847 (m110) REVERT: Q 77 ASP cc_start: 0.8530 (t0) cc_final: 0.7862 (t0) REVERT: Q 118 ARG cc_start: 0.9198 (mtp85) cc_final: 0.8977 (mtp85) REVERT: R 47 GLN cc_start: 0.9005 (tt0) cc_final: 0.8759 (tt0) REVERT: R 48 ASN cc_start: 0.9106 (m110) cc_final: 0.8885 (m110) REVERT: R 77 ASP cc_start: 0.8511 (t0) cc_final: 0.7845 (t0) REVERT: R 118 ARG cc_start: 0.9191 (mtp85) cc_final: 0.8776 (mtp85) REVERT: S 50 ILE cc_start: 0.9265 (tt) cc_final: 0.9054 (tt) REVERT: S 77 ASP cc_start: 0.8509 (t0) cc_final: 0.7795 (t0) REVERT: T 77 ASP cc_start: 0.8648 (t0) cc_final: 0.7873 (t0) REVERT: U 38 ASN cc_start: 0.8882 (t0) cc_final: 0.8343 (t0) REVERT: U 46 ASN cc_start: 0.8890 (OUTLIER) cc_final: 0.8421 (m-40) REVERT: U 77 ASP cc_start: 0.8531 (t0) cc_final: 0.8079 (t0) REVERT: V 77 ASP cc_start: 0.8568 (t0) cc_final: 0.7973 (t0) REVERT: W 42 ASN cc_start: 0.8762 (p0) cc_final: 0.8513 (p0) REVERT: W 77 ASP cc_start: 0.8660 (t0) cc_final: 0.8059 (t0) REVERT: X 77 ASP cc_start: 0.8629 (t0) cc_final: 0.8032 (t0) REVERT: Y 20 GLN cc_start: 0.8962 (tt0) cc_final: 0.8744 (tt0) REVERT: Y 46 ASN cc_start: 0.8863 (OUTLIER) cc_final: 0.8648 (m-40) REVERT: Y 49 MET cc_start: 0.8629 (OUTLIER) cc_final: 0.8330 (tpp) REVERT: Y 77 ASP cc_start: 0.8709 (t0) cc_final: 0.8043 (t0) REVERT: Y 118 ARG cc_start: 0.9181 (mtp85) cc_final: 0.8495 (mtp85) REVERT: Z 46 ASN cc_start: 0.8928 (OUTLIER) cc_final: 0.8706 (m-40) REVERT: Z 49 MET cc_start: 0.8963 (OUTLIER) cc_final: 0.8721 (tpp) REVERT: Z 118 ARG cc_start: 0.9205 (mtp85) cc_final: 0.8734 (mtt-85) REVERT: a 17 ASN cc_start: 0.8564 (p0) cc_final: 0.8311 (p0) REVERT: b 38 ASN cc_start: 0.8970 (t0) cc_final: 0.8171 (t0) REVERT: b 46 ASN cc_start: 0.8888 (OUTLIER) cc_final: 0.8568 (m-40) REVERT: b 49 MET cc_start: 0.8772 (OUTLIER) cc_final: 0.8334 (tpp) REVERT: b 77 ASP cc_start: 0.8469 (t0) cc_final: 0.7997 (t0) REVERT: c 38 ASN cc_start: 0.8912 (t0) cc_final: 0.8302 (t0) REVERT: d 38 ASN cc_start: 0.8992 (t0) cc_final: 0.8246 (t0) REVERT: d 46 ASN cc_start: 0.9015 (OUTLIER) cc_final: 0.8702 (m-40) REVERT: d 77 ASP cc_start: 0.8636 (t0) cc_final: 0.8078 (t0) REVERT: d 118 ARG cc_start: 0.9211 (mtp85) cc_final: 0.8875 (mtp85) REVERT: e 42 ASN cc_start: 0.8663 (p0) cc_final: 0.8396 (p0) REVERT: e 56 ARG cc_start: 0.9149 (ttm-80) cc_final: 0.8928 (ttm-80) REVERT: e 77 ASP cc_start: 0.8630 (t0) cc_final: 0.7992 (t0) REVERT: e 118 ARG cc_start: 0.9165 (mtp85) cc_final: 0.8799 (mtp85) REVERT: f 20 GLN cc_start: 0.8824 (tt0) cc_final: 0.8545 (tt0) REVERT: f 48 ASN cc_start: 0.9074 (m110) cc_final: 0.8839 (m110) REVERT: f 56 ARG cc_start: 0.9245 (ttm-80) cc_final: 0.8809 (ttm-80) REVERT: f 77 ASP cc_start: 0.8619 (t0) cc_final: 0.8000 (t0) REVERT: f 118 ARG cc_start: 0.9202 (mtp85) cc_final: 0.8835 (mtp85) REVERT: g 17 ASN cc_start: 0.8187 (p0) cc_final: 0.7920 (p0) REVERT: g 46 ASN cc_start: 0.8955 (OUTLIER) cc_final: 0.8459 (m-40) REVERT: g 77 ASP cc_start: 0.8623 (t0) cc_final: 0.7922 (t0) REVERT: g 118 ARG cc_start: 0.9188 (mtp85) cc_final: 0.8861 (mtp85) REVERT: h 77 ASP cc_start: 0.8583 (t0) cc_final: 0.7627 (t0) REVERT: i 42 ASN cc_start: 0.8677 (p0) cc_final: 0.8283 (p0) REVERT: i 49 MET cc_start: 0.8822 (OUTLIER) cc_final: 0.8467 (tpp) REVERT: i 50 ILE cc_start: 0.9203 (tt) cc_final: 0.8906 (tt) REVERT: j 77 ASP cc_start: 0.8597 (t0) cc_final: 0.8200 (t0) REVERT: k 38 ASN cc_start: 0.8896 (t0) cc_final: 0.8382 (t160) REVERT: k 49 MET cc_start: 0.8877 (OUTLIER) cc_final: 0.8653 (tpp) REVERT: k 77 ASP cc_start: 0.8565 (t0) cc_final: 0.7982 (t0) REVERT: k 118 ARG cc_start: 0.9180 (mtp85) cc_final: 0.8911 (mtt-85) REVERT: l 46 ASN cc_start: 0.8742 (OUTLIER) cc_final: 0.8475 (m-40) REVERT: l 49 MET cc_start: 0.8844 (OUTLIER) cc_final: 0.8593 (tpp) REVERT: l 77 ASP cc_start: 0.8590 (t0) cc_final: 0.8019 (t0) REVERT: l 118 ARG cc_start: 0.9252 (mtp85) cc_final: 0.8875 (mtp85) REVERT: m 38 ASN cc_start: 0.8970 (t0) cc_final: 0.8605 (t160) REVERT: m 46 ASN cc_start: 0.8847 (OUTLIER) cc_final: 0.8429 (m-40) REVERT: m 77 ASP cc_start: 0.8666 (t0) cc_final: 0.8092 (t0) REVERT: m 118 ARG cc_start: 0.9262 (mtp85) cc_final: 0.9013 (mtp85) REVERT: n 17 ASN cc_start: 0.8202 (p0) cc_final: 0.7956 (p0) REVERT: n 46 ASN cc_start: 0.9009 (OUTLIER) cc_final: 0.8660 (m-40) REVERT: n 56 ARG cc_start: 0.9221 (ttm-80) cc_final: 0.8694 (ttm-80) REVERT: n 77 ASP cc_start: 0.8601 (t0) cc_final: 0.7905 (t0) REVERT: n 118 ARG cc_start: 0.9196 (mtp85) cc_final: 0.8858 (mtp85) REVERT: o 38 ASN cc_start: 0.8977 (t0) cc_final: 0.8418 (t0) REVERT: o 46 ASN cc_start: 0.8723 (OUTLIER) cc_final: 0.8324 (m-40) REVERT: o 49 MET cc_start: 0.8719 (OUTLIER) cc_final: 0.8463 (tpp) REVERT: o 50 ILE cc_start: 0.9213 (tt) cc_final: 0.8905 (tt) REVERT: o 77 ASP cc_start: 0.8585 (t0) cc_final: 0.7842 (t0) REVERT: q 77 ASP cc_start: 0.8482 (t0) cc_final: 0.7778 (t0) REVERT: r 38 ASN cc_start: 0.8976 (t0) cc_final: 0.8759 (t0) REVERT: r 77 ASP cc_start: 0.8595 (t0) cc_final: 0.8034 (t0) REVERT: s 46 ASN cc_start: 0.8837 (OUTLIER) cc_final: 0.8613 (m-40) REVERT: s 48 ASN cc_start: 0.9070 (m110) cc_final: 0.8839 (m110) REVERT: s 77 ASP cc_start: 0.8695 (t0) cc_final: 0.8084 (t0) REVERT: s 118 ARG cc_start: 0.9243 (mtp85) cc_final: 0.8862 (mtp85) REVERT: t 46 ASN cc_start: 0.8797 (OUTLIER) cc_final: 0.8449 (m-40) REVERT: t 77 ASP cc_start: 0.8666 (t0) cc_final: 0.8043 (t0) REVERT: t 118 ARG cc_start: 0.9244 (mtp85) cc_final: 0.8955 (mtp85) REVERT: u 17 ASN cc_start: 0.8214 (p0) cc_final: 0.7993 (p0) REVERT: u 48 ASN cc_start: 0.9121 (m110) cc_final: 0.8891 (m110) REVERT: u 77 ASP cc_start: 0.8636 (t0) cc_final: 0.7998 (t0) REVERT: u 118 ARG cc_start: 0.9232 (mtp85) cc_final: 0.8784 (mtp85) REVERT: v 50 ILE cc_start: 0.9238 (tt) cc_final: 0.9034 (tt) REVERT: v 77 ASP cc_start: 0.8575 (t0) cc_final: 0.7865 (t0) REVERT: w 17 ASN cc_start: 0.8280 (p0) cc_final: 0.8063 (p0) REVERT: w 77 ASP cc_start: 0.8579 (t0) cc_final: 0.7836 (t0) REVERT: x 46 ASN cc_start: 0.8745 (OUTLIER) cc_final: 0.8441 (m-40) REVERT: x 77 ASP cc_start: 0.8577 (t0) cc_final: 0.8088 (t0) REVERT: y 77 ASP cc_start: 0.8608 (t0) cc_final: 0.8216 (t0) REVERT: z 46 ASN cc_start: 0.8823 (OUTLIER) cc_final: 0.8623 (m-40) REVERT: z 77 ASP cc_start: 0.8611 (t0) cc_final: 0.8076 (t0) outliers start: 243 outliers final: 122 residues processed: 1218 average time/residue: 0.5738 time to fit residues: 882.8444 Evaluate side-chains 1140 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 156 poor density : 984 time to evaluate : 1.433 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 19 VAL Chi-restraints excluded: chain 0 residue 34 THR Chi-restraints excluded: chain 0 residue 46 ASN Chi-restraints excluded: chain 0 residue 49 MET Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 1 residue 49 MET Chi-restraints excluded: chain 2 residue 46 ASN Chi-restraints excluded: chain 2 residue 49 MET Chi-restraints excluded: chain 3 residue 19 VAL Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 46 ASN Chi-restraints excluded: chain 3 residue 86 SER Chi-restraints excluded: chain 4 residue 23 VAL Chi-restraints excluded: chain 4 residue 34 THR Chi-restraints excluded: chain 4 residue 46 ASN Chi-restraints excluded: chain 4 residue 95 VAL Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 49 MET Chi-restraints excluded: chain 5 residue 86 SER Chi-restraints excluded: chain 6 residue 34 THR Chi-restraints excluded: chain 6 residue 68 VAL Chi-restraints excluded: chain 6 residue 86 SER Chi-restraints excluded: chain 7 residue 34 THR Chi-restraints excluded: chain 7 residue 46 ASN Chi-restraints excluded: chain 7 residue 49 MET Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 86 SER Chi-restraints excluded: chain 8 residue 95 VAL Chi-restraints excluded: chain 9 residue 23 VAL Chi-restraints excluded: chain 9 residue 34 THR Chi-restraints excluded: chain 9 residue 46 ASN Chi-restraints excluded: chain AA residue 12 CYS Chi-restraints excluded: chain AA residue 34 THR Chi-restraints excluded: chain AA residue 46 ASN Chi-restraints excluded: chain AA residue 49 MET Chi-restraints excluded: chain AA residue 86 SER Chi-restraints excluded: chain AA residue 92 ARG Chi-restraints excluded: chain P residue 24 CYS Chi-restraints excluded: chain P residue 49 MET Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 108 THR Chi-restraints excluded: chain P residue 116 THR Chi-restraints excluded: chain Q residue 24 CYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 49 MET Chi-restraints excluded: chain R residue 86 SER Chi-restraints excluded: chain S residue 24 CYS Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain T residue 24 CYS Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 46 ASN Chi-restraints excluded: chain T residue 49 MET Chi-restraints excluded: chain T residue 81 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 46 ASN Chi-restraints excluded: chain U residue 86 SER Chi-restraints excluded: chain V residue 34 THR Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain V residue 95 VAL Chi-restraints excluded: chain W residue 24 CYS Chi-restraints excluded: chain W residue 34 THR Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain X residue 23 VAL Chi-restraints excluded: chain X residue 24 CYS Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain Y residue 24 CYS Chi-restraints excluded: chain Y residue 46 ASN Chi-restraints excluded: chain Y residue 49 MET Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 24 CYS Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 46 ASN Chi-restraints excluded: chain Z residue 49 MET Chi-restraints excluded: chain Z residue 86 SER Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 49 MET Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain b residue 46 ASN Chi-restraints excluded: chain b residue 49 MET Chi-restraints excluded: chain b residue 86 SER Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 50 ILE Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 46 ASN Chi-restraints excluded: chain d residue 49 MET Chi-restraints excluded: chain d residue 68 VAL Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 95 VAL Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 34 THR Chi-restraints excluded: chain f residue 86 SER Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 46 ASN Chi-restraints excluded: chain g residue 49 MET Chi-restraints excluded: chain h residue 49 MET Chi-restraints excluded: chain h residue 86 SER Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 49 MET Chi-restraints excluded: chain i residue 95 VAL Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 68 VAL Chi-restraints excluded: chain j residue 95 VAL Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 49 MET Chi-restraints excluded: chain k residue 86 SER Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 46 ASN Chi-restraints excluded: chain l residue 49 MET Chi-restraints excluded: chain l residue 95 VAL Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 46 ASN Chi-restraints excluded: chain m residue 49 MET Chi-restraints excluded: chain m residue 68 VAL Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 34 THR Chi-restraints excluded: chain n residue 46 ASN Chi-restraints excluded: chain n residue 49 MET Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 46 ASN Chi-restraints excluded: chain o residue 49 MET Chi-restraints excluded: chain o residue 86 SER Chi-restraints excluded: chain o residue 95 VAL Chi-restraints excluded: chain p residue 49 MET Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 49 MET Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain r residue 34 THR Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 46 ASN Chi-restraints excluded: chain s residue 86 SER Chi-restraints excluded: chain t residue 24 CYS Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 46 ASN Chi-restraints excluded: chain t residue 49 MET Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 46 ASN Chi-restraints excluded: chain u residue 49 MET Chi-restraints excluded: chain u residue 86 SER Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 49 MET Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain x residue 34 THR Chi-restraints excluded: chain x residue 46 ASN Chi-restraints excluded: chain x residue 95 VAL Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 95 VAL Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 46 ASN Chi-restraints excluded: chain z residue 86 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 141 optimal weight: 10.0000 chunk 56 optimal weight: 4.9990 chunk 201 optimal weight: 8.9990 chunk 194 optimal weight: 0.1980 chunk 207 optimal weight: 10.0000 chunk 527 optimal weight: 7.9990 chunk 473 optimal weight: 0.0170 chunk 412 optimal weight: 8.9990 chunk 60 optimal weight: 10.0000 chunk 324 optimal weight: 5.9990 chunk 361 optimal weight: 5.9990 overall best weight: 3.4424 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 47 GLN 1 47 GLN 1 48 ASN 1 79 GLN 6 47 GLN 7 46 ASN AA 46 ASN AA 47 GLN P 79 GLN T 47 GLN T 79 GLN U 47 GLN U 79 GLN V 47 GLN W 20 GLN W 47 GLN W 48 ASN X 47 GLN Y 47 GLN Z 47 GLN a 79 GLN b 46 ASN b 47 GLN c 47 GLN c 79 GLN d 46 ASN e 47 GLN e 48 ASN g 47 GLN h 20 GLN h 47 GLN i 48 ASN j 48 ASN k 47 GLN k 48 ASN l 47 GLN l 48 ASN m 46 ASN m 47 GLN n 47 GLN p 47 GLN p 48 ASN p 79 GLN q 47 GLN u 47 GLN v 47 GLN x 47 GLN x 79 GLN y 47 GLN z 47 GLN z 48 ASN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2938 r_free = 0.2938 target = 0.067485 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2640 r_free = 0.2640 target = 0.054587 restraints weight = 101874.443| |-----------------------------------------------------------------------------| r_work (start): 0.2637 rms_B_bonded: 3.74 r_work: 0.2487 rms_B_bonded: 3.67 restraints_weight: 0.5000 r_work (final): 0.2487 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8751 moved from start: 0.2591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 42164 Z= 0.155 Angle : 0.615 12.196 58076 Z= 0.332 Chirality : 0.041 0.150 7151 Planarity : 0.005 0.050 7438 Dihedral : 5.813 54.327 6017 Min Nonbonded Distance : 2.470 Molprobity Statistics. All-atom Clashscore : 5.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.06 % Favored : 94.94 % Rotamer: Outliers : 6.98 % Allowed : 22.61 % Favored : 70.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.54 (0.11), residues: 5375 helix: None (None), residues: 0 sheet: 0.68 (0.10), residues: 2836 loop : -1.65 (0.11), residues: 2539 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG 2 56 TYR 0.014 0.001 TYR U 109 PHE 0.010 0.001 PHE 1 54 TRP 0.003 0.001 TRP z 27 Details of bonding type rmsd covalent geometry : bond 0.00371 (42089) covalent geometry : angle 0.60861 (57926) SS BOND : bond 0.00493 ( 75) SS BOND : angle 1.78551 ( 150) hydrogen bonds : bond 0.04208 ( 2199) hydrogen bonds : angle 6.01307 ( 5877) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1407 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 318 poor density : 1089 time to evaluate : 1.179 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 0 46 ASN cc_start: 0.9123 (OUTLIER) cc_final: 0.8785 (m-40) REVERT: 0 49 MET cc_start: 0.8656 (OUTLIER) cc_final: 0.8417 (tpp) REVERT: 0 68 VAL cc_start: 0.9649 (t) cc_final: 0.9439 (p) REVERT: 0 77 ASP cc_start: 0.8713 (t0) cc_final: 0.8024 (t0) REVERT: 1 17 ASN cc_start: 0.8354 (p0) cc_final: 0.8133 (p0) REVERT: 1 77 ASP cc_start: 0.8588 (t0) cc_final: 0.8016 (t0) REVERT: 2 17 ASN cc_start: 0.8381 (p0) cc_final: 0.8102 (p0) REVERT: 2 38 ASN cc_start: 0.8966 (t0) cc_final: 0.8577 (t160) REVERT: 2 49 MET cc_start: 0.8673 (OUTLIER) cc_final: 0.8346 (tpp) REVERT: 2 77 ASP cc_start: 0.8506 (t0) cc_final: 0.7897 (t0) REVERT: 2 118 ARG cc_start: 0.9002 (mtp85) cc_final: 0.8373 (mtp85) REVERT: 3 38 ASN cc_start: 0.8930 (t0) cc_final: 0.8494 (t160) REVERT: 3 46 ASN cc_start: 0.9113 (OUTLIER) cc_final: 0.8810 (m-40) REVERT: 3 77 ASP cc_start: 0.8625 (t0) cc_final: 0.7944 (t0) REVERT: 4 38 ASN cc_start: 0.8944 (t0) cc_final: 0.8353 (t0) REVERT: 4 46 ASN cc_start: 0.8755 (OUTLIER) cc_final: 0.8490 (m-40) REVERT: 4 77 ASP cc_start: 0.8613 (t0) cc_final: 0.7927 (t0) REVERT: 5 38 ASN cc_start: 0.8863 (t0) cc_final: 0.8139 (t0) REVERT: 5 56 ARG cc_start: 0.9232 (ttm-80) cc_final: 0.8950 (ttm-80) REVERT: 5 77 ASP cc_start: 0.8547 (t0) cc_final: 0.7832 (t0) REVERT: 6 38 ASN cc_start: 0.8843 (t0) cc_final: 0.8243 (t0) REVERT: 6 46 ASN cc_start: 0.8667 (OUTLIER) cc_final: 0.8358 (m-40) REVERT: 7 38 ASN cc_start: 0.8901 (t0) cc_final: 0.8073 (t0) REVERT: 7 46 ASN cc_start: 0.9102 (OUTLIER) cc_final: 0.8777 (m-40) REVERT: 7 56 ARG cc_start: 0.9254 (ttm-80) cc_final: 0.8980 (ttp-110) REVERT: 7 77 ASP cc_start: 0.8465 (t0) cc_final: 0.7773 (t0) REVERT: 7 118 ARG cc_start: 0.9216 (mtp85) cc_final: 0.9007 (mtt-85) REVERT: 8 38 ASN cc_start: 0.8887 (t0) cc_final: 0.8294 (t0) REVERT: 8 42 ASN cc_start: 0.8572 (p0) cc_final: 0.8270 (p0) REVERT: 8 77 ASP cc_start: 0.8604 (t0) cc_final: 0.8022 (t0) REVERT: 9 38 ASN cc_start: 0.8876 (t0) cc_final: 0.8248 (t0) REVERT: 9 46 ASN cc_start: 0.8654 (OUTLIER) cc_final: 0.8359 (m-40) REVERT: 9 48 ASN cc_start: 0.9207 (m110) cc_final: 0.8984 (m110) REVERT: 9 77 ASP cc_start: 0.8584 (t0) cc_final: 0.7962 (t0) REVERT: AA 17 ASN cc_start: 0.8437 (p0) cc_final: 0.8212 (p0) REVERT: AA 77 ASP cc_start: 0.8744 (t0) cc_final: 0.8240 (t0) REVERT: P 19 VAL cc_start: 0.8556 (p) cc_final: 0.8193 (m) REVERT: P 48 ASN cc_start: 0.8955 (m110) cc_final: 0.8721 (m110) REVERT: P 49 MET cc_start: 0.8903 (OUTLIER) cc_final: 0.8686 (tpp) REVERT: P 50 ILE cc_start: 0.9259 (tt) cc_final: 0.8850 (tt) REVERT: P 77 ASP cc_start: 0.8612 (t0) cc_final: 0.8013 (t0) REVERT: P 118 ARG cc_start: 0.9176 (mtp85) cc_final: 0.8852 (mtt-85) REVERT: Q 77 ASP cc_start: 0.8554 (t0) cc_final: 0.7867 (t0) REVERT: Q 118 ARG cc_start: 0.9275 (mtp85) cc_final: 0.8814 (mtp85) REVERT: R 47 GLN cc_start: 0.9037 (tt0) cc_final: 0.8820 (tt0) REVERT: R 48 ASN cc_start: 0.9093 (m110) cc_final: 0.8858 (m110) REVERT: R 56 ARG cc_start: 0.9183 (ttm-80) cc_final: 0.8886 (ttm-80) REVERT: R 77 ASP cc_start: 0.8543 (t0) cc_final: 0.7811 (t0) REVERT: R 118 ARG cc_start: 0.9135 (mtp85) cc_final: 0.8773 (mtp85) REVERT: S 77 ASP cc_start: 0.8590 (t0) cc_final: 0.7839 (t0) REVERT: T 38 ASN cc_start: 0.8883 (t0) cc_final: 0.8334 (t0) REVERT: T 77 ASP cc_start: 0.8630 (t0) cc_final: 0.7841 (t0) REVERT: U 38 ASN cc_start: 0.8891 (t0) cc_final: 0.8345 (t0) REVERT: U 46 ASN cc_start: 0.9107 (OUTLIER) cc_final: 0.8564 (m-40) REVERT: U 77 ASP cc_start: 0.8570 (t0) cc_final: 0.8103 (t0) REVERT: V 38 ASN cc_start: 0.8849 (t0) cc_final: 0.8230 (t0) REVERT: V 77 ASP cc_start: 0.8568 (t0) cc_final: 0.7874 (t0) REVERT: W 42 ASN cc_start: 0.8597 (p0) cc_final: 0.8310 (p0) REVERT: W 77 ASP cc_start: 0.8656 (t0) cc_final: 0.8130 (t0) REVERT: X 17 ASN cc_start: 0.8395 (p0) cc_final: 0.8157 (p0) REVERT: X 56 ARG cc_start: 0.9219 (ttp-110) cc_final: 0.8980 (ttm-80) REVERT: X 77 ASP cc_start: 0.8595 (t0) cc_final: 0.7974 (t0) REVERT: X 118 ARG cc_start: 0.9142 (mtp85) cc_final: 0.8700 (mtp85) REVERT: Y 17 ASN cc_start: 0.8278 (p0) cc_final: 0.7969 (p0) REVERT: Y 20 GLN cc_start: 0.8859 (tt0) cc_final: 0.8593 (tt0) REVERT: Y 38 ASN cc_start: 0.8890 (t0) cc_final: 0.8550 (t160) REVERT: Y 46 ASN cc_start: 0.8811 (OUTLIER) cc_final: 0.8603 (m-40) REVERT: Y 49 MET cc_start: 0.8615 (OUTLIER) cc_final: 0.8180 (tpp) REVERT: Y 77 ASP cc_start: 0.8760 (t0) cc_final: 0.8024 (t0) REVERT: Y 118 ARG cc_start: 0.9093 (mtp85) cc_final: 0.8305 (mtp85) REVERT: Z 38 ASN cc_start: 0.8919 (t0) cc_final: 0.8540 (t160) REVERT: Z 46 ASN cc_start: 0.9071 (OUTLIER) cc_final: 0.8455 (m-40) REVERT: Z 49 MET cc_start: 0.8755 (OUTLIER) cc_final: 0.8432 (tpp) REVERT: Z 56 ARG cc_start: 0.9280 (ttm-80) cc_final: 0.8928 (ttm-80) REVERT: Z 77 ASP cc_start: 0.8718 (t0) cc_final: 0.8063 (t0) REVERT: a 17 ASN cc_start: 0.8665 (p0) cc_final: 0.8355 (p0) REVERT: a 38 ASN cc_start: 0.8883 (t0) cc_final: 0.8369 (t0) REVERT: a 77 ASP cc_start: 0.8568 (t0) cc_final: 0.7906 (t0) REVERT: b 17 ASN cc_start: 0.8398 (p0) cc_final: 0.8187 (p0) REVERT: b 38 ASN cc_start: 0.8915 (t0) cc_final: 0.8141 (t0) REVERT: b 46 ASN cc_start: 0.9098 (OUTLIER) cc_final: 0.8443 (m-40) REVERT: b 49 MET cc_start: 0.8731 (OUTLIER) cc_final: 0.8238 (tpp) REVERT: b 77 ASP cc_start: 0.8530 (t0) cc_final: 0.8028 (t0) REVERT: c 17 ASN cc_start: 0.8511 (p0) cc_final: 0.8265 (p0) REVERT: c 38 ASN cc_start: 0.8914 (t0) cc_final: 0.8299 (t0) REVERT: d 38 ASN cc_start: 0.8983 (t0) cc_final: 0.8253 (t0) REVERT: d 77 ASP cc_start: 0.8674 (t0) cc_final: 0.8100 (t0) REVERT: e 17 ASN cc_start: 0.8470 (p0) cc_final: 0.8262 (p0) REVERT: e 38 ASN cc_start: 0.8930 (t0) cc_final: 0.8379 (t0) REVERT: e 42 ASN cc_start: 0.8503 (p0) cc_final: 0.8256 (p0) REVERT: e 77 ASP cc_start: 0.8657 (t0) cc_final: 0.8116 (t0) REVERT: e 118 ARG cc_start: 0.9110 (mtp85) cc_final: 0.8720 (mtp85) REVERT: f 38 ASN cc_start: 0.8880 (t0) cc_final: 0.8146 (t0) REVERT: f 77 ASP cc_start: 0.8625 (t0) cc_final: 0.8002 (t0) REVERT: f 118 ARG cc_start: 0.9140 (mtp85) cc_final: 0.8731 (mtp85) REVERT: g 17 ASN cc_start: 0.8292 (p0) cc_final: 0.7995 (p0) REVERT: g 46 ASN cc_start: 0.9114 (OUTLIER) cc_final: 0.8589 (m-40) REVERT: g 77 ASP cc_start: 0.8654 (t0) cc_final: 0.7951 (t0) REVERT: h 77 ASP cc_start: 0.8629 (t0) cc_final: 0.7852 (t0) REVERT: i 49 MET cc_start: 0.8720 (OUTLIER) cc_final: 0.8366 (tpp) REVERT: i 50 ILE cc_start: 0.9111 (tt) cc_final: 0.8756 (tt) REVERT: i 77 ASP cc_start: 0.8607 (t0) cc_final: 0.7609 (t0) REVERT: j 38 ASN cc_start: 0.8952 (t0) cc_final: 0.8382 (t0) REVERT: j 42 ASN cc_start: 0.8605 (p0) cc_final: 0.8192 (p0) REVERT: j 49 MET cc_start: 0.8618 (OUTLIER) cc_final: 0.8381 (tpp) REVERT: j 77 ASP cc_start: 0.8618 (t0) cc_final: 0.8156 (t0) REVERT: k 38 ASN cc_start: 0.8866 (t0) cc_final: 0.8391 (t160) REVERT: k 42 ASN cc_start: 0.8625 (p0) cc_final: 0.8312 (p0) REVERT: k 49 MET cc_start: 0.8779 (OUTLIER) cc_final: 0.8483 (tpp) REVERT: k 77 ASP cc_start: 0.8627 (t0) cc_final: 0.8042 (t0) REVERT: k 118 ARG cc_start: 0.9168 (mtp85) cc_final: 0.8825 (mtt-85) REVERT: l 38 ASN cc_start: 0.8895 (t0) cc_final: 0.8322 (t0) REVERT: l 46 ASN cc_start: 0.8730 (OUTLIER) cc_final: 0.8420 (m-40) REVERT: l 77 ASP cc_start: 0.8653 (t0) cc_final: 0.8146 (t0) REVERT: m 17 ASN cc_start: 0.8440 (p0) cc_final: 0.8221 (p0) REVERT: m 38 ASN cc_start: 0.8961 (t0) cc_final: 0.8615 (t160) REVERT: m 46 ASN cc_start: 0.8698 (OUTLIER) cc_final: 0.8380 (m-40) REVERT: m 77 ASP cc_start: 0.8701 (t0) cc_final: 0.8157 (t0) REVERT: m 118 ARG cc_start: 0.9228 (mtp85) cc_final: 0.8794 (mtp85) REVERT: n 17 ASN cc_start: 0.8312 (p0) cc_final: 0.8100 (p0) REVERT: n 46 ASN cc_start: 0.9135 (OUTLIER) cc_final: 0.8675 (m-40) REVERT: n 77 ASP cc_start: 0.8610 (t0) cc_final: 0.7935 (t0) REVERT: o 21 ASP cc_start: 0.8361 (m-30) cc_final: 0.8111 (m-30) REVERT: o 38 ASN cc_start: 0.8962 (t0) cc_final: 0.8408 (t0) REVERT: o 46 ASN cc_start: 0.9240 (OUTLIER) cc_final: 0.8950 (m-40) REVERT: o 48 ASN cc_start: 0.9175 (m-40) cc_final: 0.8972 (m110) REVERT: o 49 MET cc_start: 0.8535 (OUTLIER) cc_final: 0.8187 (tpp) REVERT: o 50 ILE cc_start: 0.9123 (tt) cc_final: 0.8765 (tt) REVERT: o 56 ARG cc_start: 0.9155 (ttp-110) cc_final: 0.8611 (ttm-80) REVERT: o 77 ASP cc_start: 0.8620 (t0) cc_final: 0.7839 (t0) REVERT: p 38 ASN cc_start: 0.8959 (t0) cc_final: 0.8138 (t0) REVERT: q 38 ASN cc_start: 0.8946 (t0) cc_final: 0.8207 (t0) REVERT: q 77 ASP cc_start: 0.8529 (t0) cc_final: 0.7823 (t0) REVERT: r 21 ASP cc_start: 0.8434 (m-30) cc_final: 0.8168 (m-30) REVERT: r 38 ASN cc_start: 0.8960 (t0) cc_final: 0.8535 (t0) REVERT: r 42 ASN cc_start: 0.8657 (p0) cc_final: 0.7990 (p0) REVERT: r 77 ASP cc_start: 0.8731 (t0) cc_final: 0.8202 (t0) REVERT: s 42 ASN cc_start: 0.8673 (p0) cc_final: 0.8405 (p0) REVERT: s 48 ASN cc_start: 0.8997 (m110) cc_final: 0.8765 (m110) REVERT: s 77 ASP cc_start: 0.8724 (t0) cc_final: 0.8155 (t0) REVERT: t 17 ASN cc_start: 0.8411 (p0) cc_final: 0.8172 (p0) REVERT: t 46 ASN cc_start: 0.8957 (OUTLIER) cc_final: 0.8447 (m-40) REVERT: t 77 ASP cc_start: 0.8671 (t0) cc_final: 0.8066 (t0) REVERT: u 17 ASN cc_start: 0.8291 (p0) cc_final: 0.8006 (p0) REVERT: u 46 ASN cc_start: 0.9113 (OUTLIER) cc_final: 0.8679 (m-40) REVERT: u 47 GLN cc_start: 0.9013 (tt0) cc_final: 0.8718 (tt0) REVERT: u 77 ASP cc_start: 0.8640 (t0) cc_final: 0.8014 (t0) REVERT: u 118 ARG cc_start: 0.9186 (mtp85) cc_final: 0.8855 (mtp85) REVERT: v 77 ASP cc_start: 0.8610 (t0) cc_final: 0.7885 (t0) REVERT: w 17 ASN cc_start: 0.8464 (p0) cc_final: 0.8160 (p0) REVERT: w 38 ASN cc_start: 0.8904 (t0) cc_final: 0.8518 (t160) REVERT: w 77 ASP cc_start: 0.8578 (t0) cc_final: 0.7781 (t0) REVERT: x 17 ASN cc_start: 0.8485 (p0) cc_final: 0.8263 (p0) REVERT: x 38 ASN cc_start: 0.8858 (t0) cc_final: 0.8232 (t0) REVERT: x 47 GLN cc_start: 0.9015 (tt0) cc_final: 0.8745 (tt0) REVERT: x 48 ASN cc_start: 0.9199 (m110) cc_final: 0.8953 (m110) REVERT: x 77 ASP cc_start: 0.8551 (t0) cc_final: 0.8054 (t0) REVERT: x 95 VAL cc_start: 0.9036 (OUTLIER) cc_final: 0.8773 (t) REVERT: y 38 ASN cc_start: 0.8961 (t0) cc_final: 0.8557 (t160) REVERT: y 47 GLN cc_start: 0.8994 (tt0) cc_final: 0.8641 (tt0) REVERT: y 48 ASN cc_start: 0.9196 (m-40) cc_final: 0.8931 (m110) REVERT: y 77 ASP cc_start: 0.8643 (t0) cc_final: 0.8176 (t0) REVERT: z 42 ASN cc_start: 0.8770 (p0) cc_final: 0.8456 (p0) REVERT: z 77 ASP cc_start: 0.8600 (t0) cc_final: 0.8007 (t0) outliers start: 318 outliers final: 156 residues processed: 1317 average time/residue: 0.5606 time to fit residues: 940.6438 Evaluate side-chains 1191 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 184 poor density : 1007 time to evaluate : 1.675 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 34 THR Chi-restraints excluded: chain 0 residue 46 ASN Chi-restraints excluded: chain 0 residue 49 MET Chi-restraints excluded: chain 1 residue 23 VAL Chi-restraints excluded: chain 1 residue 24 CYS Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 2 residue 24 CYS Chi-restraints excluded: chain 2 residue 49 MET Chi-restraints excluded: chain 3 residue 23 VAL Chi-restraints excluded: chain 3 residue 24 CYS Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 46 ASN Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 4 residue 24 CYS Chi-restraints excluded: chain 4 residue 34 THR Chi-restraints excluded: chain 4 residue 46 ASN Chi-restraints excluded: chain 4 residue 49 MET Chi-restraints excluded: chain 4 residue 95 VAL Chi-restraints excluded: chain 5 residue 23 VAL Chi-restraints excluded: chain 5 residue 24 CYS Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 6 residue 24 CYS Chi-restraints excluded: chain 6 residue 34 THR Chi-restraints excluded: chain 6 residue 46 ASN Chi-restraints excluded: chain 7 residue 23 VAL Chi-restraints excluded: chain 7 residue 24 CYS Chi-restraints excluded: chain 7 residue 34 THR Chi-restraints excluded: chain 7 residue 46 ASN Chi-restraints excluded: chain 7 residue 49 MET Chi-restraints excluded: chain 8 residue 24 CYS Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 95 VAL Chi-restraints excluded: chain 9 residue 24 CYS Chi-restraints excluded: chain 9 residue 34 THR Chi-restraints excluded: chain 9 residue 46 ASN Chi-restraints excluded: chain 9 residue 49 MET Chi-restraints excluded: chain AA residue 23 VAL Chi-restraints excluded: chain AA residue 24 CYS Chi-restraints excluded: chain AA residue 34 THR Chi-restraints excluded: chain AA residue 46 ASN Chi-restraints excluded: chain AA residue 68 VAL Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 49 MET Chi-restraints excluded: chain P residue 108 THR Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 86 SER Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 24 CYS Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 24 CYS Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 46 ASN Chi-restraints excluded: chain T residue 49 MET Chi-restraints excluded: chain T residue 81 LEU Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 46 ASN Chi-restraints excluded: chain V residue 34 THR Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain V residue 95 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 34 THR Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain Y residue 23 VAL Chi-restraints excluded: chain Y residue 24 CYS Chi-restraints excluded: chain Y residue 46 ASN Chi-restraints excluded: chain Y residue 49 MET Chi-restraints excluded: chain Z residue 24 CYS Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 46 ASN Chi-restraints excluded: chain Z residue 49 MET Chi-restraints excluded: chain Z residue 86 SER Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 49 MET Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain b residue 46 ASN Chi-restraints excluded: chain b residue 49 MET Chi-restraints excluded: chain c residue 24 CYS Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 50 ILE Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 46 ASN Chi-restraints excluded: chain d residue 49 MET Chi-restraints excluded: chain d residue 68 VAL Chi-restraints excluded: chain e residue 24 CYS Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain f residue 24 CYS Chi-restraints excluded: chain f residue 34 THR Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 49 MET Chi-restraints excluded: chain g residue 24 CYS Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 46 ASN Chi-restraints excluded: chain g residue 49 MET Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 24 CYS Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 49 MET Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 24 CYS Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 49 MET Chi-restraints excluded: chain i residue 86 SER Chi-restraints excluded: chain i residue 95 VAL Chi-restraints excluded: chain j residue 24 CYS Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 49 MET Chi-restraints excluded: chain j residue 95 VAL Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 24 CYS Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 49 MET Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 46 ASN Chi-restraints excluded: chain l residue 49 MET Chi-restraints excluded: chain l residue 95 VAL Chi-restraints excluded: chain m residue 23 VAL Chi-restraints excluded: chain m residue 24 CYS Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 46 ASN Chi-restraints excluded: chain m residue 49 MET Chi-restraints excluded: chain m residue 68 VAL Chi-restraints excluded: chain n residue 15 ASP Chi-restraints excluded: chain n residue 24 CYS Chi-restraints excluded: chain n residue 34 THR Chi-restraints excluded: chain n residue 46 ASN Chi-restraints excluded: chain n residue 49 MET Chi-restraints excluded: chain n residue 68 VAL Chi-restraints excluded: chain o residue 24 CYS Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 46 ASN Chi-restraints excluded: chain o residue 49 MET Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 24 CYS Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 24 CYS Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 49 MET Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 24 CYS Chi-restraints excluded: chain r residue 34 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 49 MET Chi-restraints excluded: chain s residue 76 ILE Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 24 CYS Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 46 ASN Chi-restraints excluded: chain t residue 49 MET Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 24 CYS Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 46 ASN Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 24 CYS Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 46 ASN Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 24 CYS Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 49 MET Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 24 CYS Chi-restraints excluded: chain x residue 34 THR Chi-restraints excluded: chain x residue 49 MET Chi-restraints excluded: chain x residue 95 VAL Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 95 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 24 CYS Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 86 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 229 optimal weight: 20.0000 chunk 281 optimal weight: 20.0000 chunk 226 optimal weight: 9.9990 chunk 527 optimal weight: 7.9990 chunk 470 optimal weight: 6.9990 chunk 121 optimal weight: 20.0000 chunk 366 optimal weight: 10.0000 chunk 284 optimal weight: 0.0040 chunk 223 optimal weight: 10.0000 chunk 81 optimal weight: 10.0000 chunk 526 optimal weight: 9.9990 overall best weight: 7.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 46 ASN 1 47 GLN 2 47 GLN 3 46 ASN 3 47 GLN 4 47 GLN 4 48 ASN 6 47 GLN 7 47 GLN 7 48 ASN 8 48 ASN AA 46 ASN T 79 GLN U 46 ASN U 79 GLN V 47 GLN W 48 ASN Y 47 GLN Z 46 ASN a 79 GLN b 46 ASN c 48 ASN c 79 GLN d 48 ASN d 79 GLN e 48 ASN g 46 ASN h 48 ASN i 48 ASN l 47 GLN m 20 GLN m 47 GLN m 48 ASN n 46 ASN n 47 GLN o 46 ASN p 79 GLN q 47 GLN q 48 ASN t 46 ASN u 46 ASN w 79 GLN x 79 GLN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2892 r_free = 0.2892 target = 0.065210 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2587 r_free = 0.2587 target = 0.052396 restraints weight = 103749.275| |-----------------------------------------------------------------------------| r_work (start): 0.2583 rms_B_bonded: 3.76 r_work: 0.2432 rms_B_bonded: 3.66 restraints_weight: 0.5000 r_work (final): 0.2432 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8804 moved from start: 0.2923 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.047 42164 Z= 0.260 Angle : 0.641 9.124 58076 Z= 0.346 Chirality : 0.041 0.145 7151 Planarity : 0.005 0.047 7438 Dihedral : 5.618 59.203 5991 Min Nonbonded Distance : 2.461 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.27 % Favored : 94.73 % Rotamer: Outliers : 7.48 % Allowed : 22.70 % Favored : 69.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.47 (0.11), residues: 5375 helix: None (None), residues: 0 sheet: 0.58 (0.10), residues: 2883 loop : -1.43 (0.11), residues: 2492 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG 8 56 TYR 0.015 0.001 TYR l 109 PHE 0.011 0.002 PHE j 54 TRP 0.004 0.001 TRP l 27 Details of bonding type rmsd covalent geometry : bond 0.00625 (42089) covalent geometry : angle 0.63343 (57926) SS BOND : bond 0.00554 ( 75) SS BOND : angle 2.02090 ( 150) hydrogen bonds : bond 0.04689 ( 2199) hydrogen bonds : angle 6.13205 ( 5877) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1377 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 341 poor density : 1036 time to evaluate : 1.161 Fit side-chains revert: symmetry clash REVERT: 0 15 ASP cc_start: 0.9228 (t0) cc_final: 0.8917 (t0) REVERT: 0 46 ASN cc_start: 0.9081 (OUTLIER) cc_final: 0.8638 (m-40) REVERT: 0 49 MET cc_start: 0.8854 (OUTLIER) cc_final: 0.8555 (tpp) REVERT: 0 68 VAL cc_start: 0.9675 (t) cc_final: 0.9408 (p) REVERT: 0 77 ASP cc_start: 0.8722 (t0) cc_final: 0.8046 (t0) REVERT: 1 17 ASN cc_start: 0.8523 (p0) cc_final: 0.8222 (p0) REVERT: 1 77 ASP cc_start: 0.8602 (t0) cc_final: 0.8084 (t0) REVERT: 2 17 ASN cc_start: 0.8556 (p0) cc_final: 0.8296 (p0) REVERT: 2 38 ASN cc_start: 0.8994 (t0) cc_final: 0.8644 (t160) REVERT: 2 49 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8477 (tpp) REVERT: 2 77 ASP cc_start: 0.8604 (t0) cc_final: 0.7990 (t0) REVERT: 2 118 ARG cc_start: 0.9105 (mtp85) cc_final: 0.8431 (mtp85) REVERT: 3 38 ASN cc_start: 0.8947 (t0) cc_final: 0.8529 (t160) REVERT: 3 46 ASN cc_start: 0.9039 (OUTLIER) cc_final: 0.8593 (m-40) REVERT: 3 77 ASP cc_start: 0.8654 (t0) cc_final: 0.8018 (t0) REVERT: 4 15 ASP cc_start: 0.9331 (t0) cc_final: 0.9016 (t0) REVERT: 4 38 ASN cc_start: 0.8954 (t0) cc_final: 0.8394 (t0) REVERT: 4 77 ASP cc_start: 0.8659 (t0) cc_final: 0.7949 (t0) REVERT: 5 17 ASN cc_start: 0.8631 (p0) cc_final: 0.8428 (p0) REVERT: 5 38 ASN cc_start: 0.8881 (t0) cc_final: 0.8188 (t0) REVERT: 5 49 MET cc_start: 0.9116 (tmm) cc_final: 0.8690 (ppp) REVERT: 5 77 ASP cc_start: 0.8607 (t0) cc_final: 0.7911 (t0) REVERT: 6 38 ASN cc_start: 0.8845 (t0) cc_final: 0.8241 (t0) REVERT: 6 46 ASN cc_start: 0.8812 (OUTLIER) cc_final: 0.8548 (m-40) REVERT: 7 38 ASN cc_start: 0.8918 (t0) cc_final: 0.8096 (t0) REVERT: 7 77 ASP cc_start: 0.8519 (t0) cc_final: 0.7962 (t0) REVERT: 8 38 ASN cc_start: 0.8904 (t0) cc_final: 0.8318 (t0) REVERT: 8 77 ASP cc_start: 0.8630 (t0) cc_final: 0.8103 (t0) REVERT: 9 38 ASN cc_start: 0.8896 (t0) cc_final: 0.8279 (t0) REVERT: 9 46 ASN cc_start: 0.8867 (OUTLIER) cc_final: 0.8560 (m-40) REVERT: 9 77 ASP cc_start: 0.8658 (t0) cc_final: 0.8077 (t0) REVERT: AA 17 ASN cc_start: 0.8642 (p0) cc_final: 0.8361 (p0) REVERT: AA 46 ASN cc_start: 0.9069 (OUTLIER) cc_final: 0.8787 (m-40) REVERT: AA 77 ASP cc_start: 0.8759 (t0) cc_final: 0.8279 (t0) REVERT: P 17 ASN cc_start: 0.8540 (p0) cc_final: 0.8336 (p0) REVERT: P 19 VAL cc_start: 0.8582 (p) cc_final: 0.8248 (m) REVERT: P 48 ASN cc_start: 0.9102 (m110) cc_final: 0.8902 (m110) REVERT: P 49 MET cc_start: 0.8972 (OUTLIER) cc_final: 0.8755 (tpp) REVERT: P 50 ILE cc_start: 0.9295 (tt) cc_final: 0.8862 (tt) REVERT: P 77 ASP cc_start: 0.8706 (t0) cc_final: 0.8124 (t0) REVERT: P 118 ARG cc_start: 0.9183 (mtp85) cc_final: 0.8797 (mtt-85) REVERT: Q 17 ASN cc_start: 0.8762 (p0) cc_final: 0.8519 (p0) REVERT: Q 77 ASP cc_start: 0.8629 (t0) cc_final: 0.7987 (t0) REVERT: Q 118 ARG cc_start: 0.9276 (mtp85) cc_final: 0.8816 (mtt90) REVERT: R 49 MET cc_start: 0.9053 (tmm) cc_final: 0.8517 (ppp) REVERT: R 77 ASP cc_start: 0.8598 (t0) cc_final: 0.7922 (t0) REVERT: S 17 ASN cc_start: 0.8516 (p0) cc_final: 0.8289 (p0) REVERT: S 47 GLN cc_start: 0.9037 (tt0) cc_final: 0.8789 (tt0) REVERT: S 48 ASN cc_start: 0.9238 (m-40) cc_final: 0.9000 (m110) REVERT: S 77 ASP cc_start: 0.8628 (t0) cc_final: 0.7927 (t0) REVERT: T 17 ASN cc_start: 0.8565 (p0) cc_final: 0.8349 (p0) REVERT: T 77 ASP cc_start: 0.8705 (t0) cc_final: 0.7965 (t0) REVERT: U 38 ASN cc_start: 0.8870 (t0) cc_final: 0.8360 (t0) REVERT: U 46 ASN cc_start: 0.9025 (OUTLIER) cc_final: 0.8524 (m-40) REVERT: U 77 ASP cc_start: 0.8570 (t0) cc_final: 0.8156 (t0) REVERT: V 38 ASN cc_start: 0.8891 (t0) cc_final: 0.8321 (t0) REVERT: V 47 GLN cc_start: 0.9016 (tt0) cc_final: 0.8646 (tt0) REVERT: V 48 ASN cc_start: 0.9270 (m-40) cc_final: 0.9018 (m110) REVERT: V 77 ASP cc_start: 0.8587 (t0) cc_final: 0.8028 (t0) REVERT: W 42 ASN cc_start: 0.8773 (p0) cc_final: 0.8511 (p0) REVERT: W 77 ASP cc_start: 0.8715 (t0) cc_final: 0.8217 (t0) REVERT: X 17 ASN cc_start: 0.8538 (p0) cc_final: 0.8220 (p0) REVERT: X 77 ASP cc_start: 0.8679 (t0) cc_final: 0.8146 (t0) REVERT: Y 17 ASN cc_start: 0.8512 (p0) cc_final: 0.8233 (p0) REVERT: Y 38 ASN cc_start: 0.8952 (t0) cc_final: 0.8615 (t160) REVERT: Y 49 MET cc_start: 0.8765 (OUTLIER) cc_final: 0.8304 (tpp) REVERT: Y 77 ASP cc_start: 0.8765 (t0) cc_final: 0.8115 (t0) REVERT: Z 17 ASN cc_start: 0.8473 (p0) cc_final: 0.8236 (p0) REVERT: Z 38 ASN cc_start: 0.8955 (t0) cc_final: 0.8585 (t160) REVERT: Z 46 ASN cc_start: 0.8999 (OUTLIER) cc_final: 0.8537 (m-40) REVERT: Z 49 MET cc_start: 0.8947 (OUTLIER) cc_final: 0.8575 (tpp) REVERT: Z 56 ARG cc_start: 0.9310 (ttm-80) cc_final: 0.8917 (ttm-80) REVERT: Z 77 ASP cc_start: 0.8775 (t0) cc_final: 0.8247 (t0) REVERT: a 17 ASN cc_start: 0.8772 (p0) cc_final: 0.8424 (p0) REVERT: a 38 ASN cc_start: 0.8888 (t0) cc_final: 0.8392 (t0) REVERT: a 77 ASP cc_start: 0.8674 (t0) cc_final: 0.8251 (t0) REVERT: b 17 ASN cc_start: 0.8632 (p0) cc_final: 0.8286 (p0) REVERT: b 38 ASN cc_start: 0.8947 (t0) cc_final: 0.8202 (t0) REVERT: b 46 ASN cc_start: 0.9080 (OUTLIER) cc_final: 0.8628 (m-40) REVERT: b 77 ASP cc_start: 0.8546 (t0) cc_final: 0.8096 (t0) REVERT: c 17 ASN cc_start: 0.8746 (p0) cc_final: 0.8390 (p0) REVERT: c 38 ASN cc_start: 0.8922 (t0) cc_final: 0.8292 (t0) REVERT: c 77 ASP cc_start: 0.8608 (t0) cc_final: 0.8221 (t0) REVERT: d 38 ASN cc_start: 0.9018 (t0) cc_final: 0.8299 (t0) REVERT: d 46 ASN cc_start: 0.9087 (OUTLIER) cc_final: 0.8644 (m-40) REVERT: d 77 ASP cc_start: 0.8673 (t0) cc_final: 0.8142 (t0) REVERT: e 17 ASN cc_start: 0.8597 (p0) cc_final: 0.8348 (p0) REVERT: e 38 ASN cc_start: 0.8969 (t0) cc_final: 0.8373 (t0) REVERT: e 77 ASP cc_start: 0.8708 (t0) cc_final: 0.8197 (t0) REVERT: f 48 ASN cc_start: 0.8953 (m110) cc_final: 0.8709 (m110) REVERT: f 77 ASP cc_start: 0.8677 (t0) cc_final: 0.8087 (t0) REVERT: g 17 ASN cc_start: 0.8559 (p0) cc_final: 0.8267 (p0) REVERT: g 46 ASN cc_start: 0.9122 (OUTLIER) cc_final: 0.8708 (m-40) REVERT: g 77 ASP cc_start: 0.8667 (t0) cc_final: 0.8021 (t0) REVERT: g 81 LEU cc_start: 0.9643 (OUTLIER) cc_final: 0.9386 (mp) REVERT: h 77 ASP cc_start: 0.8651 (t0) cc_final: 0.7704 (t0) REVERT: i 17 ASN cc_start: 0.8379 (p0) cc_final: 0.8117 (p0) REVERT: i 42 ASN cc_start: 0.8717 (p0) cc_final: 0.8312 (p0) REVERT: i 49 MET cc_start: 0.8907 (OUTLIER) cc_final: 0.8490 (tpp) REVERT: i 50 ILE cc_start: 0.9228 (tt) cc_final: 0.8837 (tt) REVERT: i 77 ASP cc_start: 0.8652 (t0) cc_final: 0.7673 (t0) REVERT: j 17 ASN cc_start: 0.8540 (p0) cc_final: 0.8324 (p0) REVERT: j 38 ASN cc_start: 0.8977 (t0) cc_final: 0.8433 (t0) REVERT: j 42 ASN cc_start: 0.8755 (p0) cc_final: 0.8363 (p0) REVERT: j 48 ASN cc_start: 0.9251 (m-40) cc_final: 0.9037 (m110) REVERT: j 49 MET cc_start: 0.8828 (OUTLIER) cc_final: 0.8555 (tpp) REVERT: j 77 ASP cc_start: 0.8677 (t0) cc_final: 0.8279 (t0) REVERT: k 17 ASN cc_start: 0.8604 (p0) cc_final: 0.8394 (p0) REVERT: k 38 ASN cc_start: 0.8900 (t0) cc_final: 0.8456 (t160) REVERT: k 77 ASP cc_start: 0.8699 (t0) cc_final: 0.8222 (t0) REVERT: l 38 ASN cc_start: 0.8917 (t0) cc_final: 0.8286 (t0) REVERT: l 46 ASN cc_start: 0.8855 (OUTLIER) cc_final: 0.8547 (m-40) REVERT: l 77 ASP cc_start: 0.8701 (t0) cc_final: 0.8255 (t0) REVERT: m 17 ASN cc_start: 0.8562 (p0) cc_final: 0.8303 (p0) REVERT: m 38 ASN cc_start: 0.8951 (t0) cc_final: 0.8612 (t160) REVERT: m 77 ASP cc_start: 0.8736 (t0) cc_final: 0.8229 (t0) REVERT: n 17 ASN cc_start: 0.8553 (p0) cc_final: 0.8260 (p0) REVERT: n 46 ASN cc_start: 0.9026 (OUTLIER) cc_final: 0.8669 (m-40) REVERT: n 77 ASP cc_start: 0.8645 (t0) cc_final: 0.8002 (t0) REVERT: o 38 ASN cc_start: 0.8985 (t0) cc_final: 0.8450 (t0) REVERT: o 46 ASN cc_start: 0.9066 (OUTLIER) cc_final: 0.8714 (m-40) REVERT: o 49 MET cc_start: 0.8806 (OUTLIER) cc_final: 0.8464 (tpp) REVERT: o 50 ILE cc_start: 0.9235 (tt) cc_final: 0.8861 (tt) REVERT: o 77 ASP cc_start: 0.8644 (t0) cc_final: 0.7934 (t0) REVERT: p 38 ASN cc_start: 0.8972 (t0) cc_final: 0.8169 (t0) REVERT: p 77 ASP cc_start: 0.8540 (t0) cc_final: 0.7850 (t0) REVERT: q 77 ASP cc_start: 0.8600 (t0) cc_final: 0.7926 (t0) REVERT: r 38 ASN cc_start: 0.8979 (t0) cc_final: 0.8762 (t0) REVERT: r 42 ASN cc_start: 0.8798 (p0) cc_final: 0.8214 (p0) REVERT: r 46 ASN cc_start: 0.8879 (OUTLIER) cc_final: 0.8617 (m-40) REVERT: r 77 ASP cc_start: 0.8747 (t0) cc_final: 0.8232 (t0) REVERT: s 17 ASN cc_start: 0.8531 (p0) cc_final: 0.8316 (p0) REVERT: s 42 ASN cc_start: 0.8801 (p0) cc_final: 0.8563 (p0) REVERT: s 77 ASP cc_start: 0.8743 (t0) cc_final: 0.8224 (t0) REVERT: t 17 ASN cc_start: 0.8541 (p0) cc_final: 0.8260 (p0) REVERT: t 46 ASN cc_start: 0.9003 (OUTLIER) cc_final: 0.8743 (m-40) REVERT: t 77 ASP cc_start: 0.8662 (t0) cc_final: 0.8116 (t0) REVERT: u 17 ASN cc_start: 0.8456 (p0) cc_final: 0.8121 (p0) REVERT: u 46 ASN cc_start: 0.8964 (OUTLIER) cc_final: 0.8544 (m-40) REVERT: u 49 MET cc_start: 0.8917 (tmm) cc_final: 0.8196 (ppp) REVERT: u 77 ASP cc_start: 0.8651 (t0) cc_final: 0.8079 (t0) REVERT: u 118 ARG cc_start: 0.9293 (mtp85) cc_final: 0.8853 (mtp85) REVERT: v 77 ASP cc_start: 0.8622 (t0) cc_final: 0.7928 (t0) REVERT: w 17 ASN cc_start: 0.8623 (p0) cc_final: 0.8345 (p0) REVERT: w 38 ASN cc_start: 0.8915 (t0) cc_final: 0.8338 (t0) REVERT: w 77 ASP cc_start: 0.8624 (t0) cc_final: 0.7899 (t0) REVERT: x 17 ASN cc_start: 0.8705 (p0) cc_final: 0.8449 (p0) REVERT: x 38 ASN cc_start: 0.8863 (t0) cc_final: 0.8270 (t0) REVERT: x 47 GLN cc_start: 0.9026 (tt0) cc_final: 0.8716 (tt0) REVERT: x 48 ASN cc_start: 0.9264 (m110) cc_final: 0.9029 (m110) REVERT: x 77 ASP cc_start: 0.8615 (t0) cc_final: 0.8165 (t0) REVERT: y 38 ASN cc_start: 0.8984 (t0) cc_final: 0.8626 (t160) REVERT: y 47 GLN cc_start: 0.9021 (tt0) cc_final: 0.8652 (tt0) REVERT: y 48 ASN cc_start: 0.9296 (m-40) cc_final: 0.9016 (m110) REVERT: y 77 ASP cc_start: 0.8696 (t0) cc_final: 0.8279 (t0) REVERT: z 77 ASP cc_start: 0.8663 (t0) cc_final: 0.8180 (t0) outliers start: 341 outliers final: 213 residues processed: 1296 average time/residue: 0.5110 time to fit residues: 855.7205 Evaluate side-chains 1209 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 238 poor density : 971 time to evaluate : 1.606 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 12 CYS Chi-restraints excluded: chain 0 residue 34 THR Chi-restraints excluded: chain 0 residue 46 ASN Chi-restraints excluded: chain 0 residue 49 MET Chi-restraints excluded: chain 0 residue 78 THR Chi-restraints excluded: chain 1 residue 23 VAL Chi-restraints excluded: chain 1 residue 24 CYS Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 2 residue 23 VAL Chi-restraints excluded: chain 2 residue 24 CYS Chi-restraints excluded: chain 2 residue 49 MET Chi-restraints excluded: chain 3 residue 12 CYS Chi-restraints excluded: chain 3 residue 23 VAL Chi-restraints excluded: chain 3 residue 24 CYS Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 46 ASN Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 3 residue 78 THR Chi-restraints excluded: chain 3 residue 86 SER Chi-restraints excluded: chain 4 residue 12 CYS Chi-restraints excluded: chain 4 residue 23 VAL Chi-restraints excluded: chain 4 residue 24 CYS Chi-restraints excluded: chain 4 residue 34 THR Chi-restraints excluded: chain 4 residue 49 MET Chi-restraints excluded: chain 4 residue 86 SER Chi-restraints excluded: chain 4 residue 95 VAL Chi-restraints excluded: chain 4 residue 116 THR Chi-restraints excluded: chain 5 residue 12 CYS Chi-restraints excluded: chain 5 residue 23 VAL Chi-restraints excluded: chain 5 residue 24 CYS Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 86 SER Chi-restraints excluded: chain 5 residue 116 THR Chi-restraints excluded: chain 6 residue 12 CYS Chi-restraints excluded: chain 6 residue 24 CYS Chi-restraints excluded: chain 6 residue 34 THR Chi-restraints excluded: chain 6 residue 46 ASN Chi-restraints excluded: chain 6 residue 78 THR Chi-restraints excluded: chain 6 residue 86 SER Chi-restraints excluded: chain 7 residue 23 VAL Chi-restraints excluded: chain 7 residue 24 CYS Chi-restraints excluded: chain 7 residue 34 THR Chi-restraints excluded: chain 7 residue 46 ASN Chi-restraints excluded: chain 7 residue 116 THR Chi-restraints excluded: chain 8 residue 24 CYS Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 86 SER Chi-restraints excluded: chain 8 residue 95 VAL Chi-restraints excluded: chain 9 residue 23 VAL Chi-restraints excluded: chain 9 residue 24 CYS Chi-restraints excluded: chain 9 residue 34 THR Chi-restraints excluded: chain 9 residue 46 ASN Chi-restraints excluded: chain 9 residue 49 MET Chi-restraints excluded: chain AA residue 12 CYS Chi-restraints excluded: chain AA residue 23 VAL Chi-restraints excluded: chain AA residue 24 CYS Chi-restraints excluded: chain AA residue 34 THR Chi-restraints excluded: chain AA residue 46 ASN Chi-restraints excluded: chain AA residue 68 VAL Chi-restraints excluded: chain AA residue 78 THR Chi-restraints excluded: chain AA residue 116 THR Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 49 MET Chi-restraints excluded: chain P residue 108 THR Chi-restraints excluded: chain P residue 116 THR Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 24 CYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 86 SER Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 24 CYS Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 24 CYS Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 46 ASN Chi-restraints excluded: chain T residue 49 MET Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 81 LEU Chi-restraints excluded: chain T residue 116 THR Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 46 ASN Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 116 THR Chi-restraints excluded: chain V residue 34 THR Chi-restraints excluded: chain V residue 95 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 34 THR Chi-restraints excluded: chain X residue 23 VAL Chi-restraints excluded: chain X residue 24 CYS Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain Y residue 23 VAL Chi-restraints excluded: chain Y residue 24 CYS Chi-restraints excluded: chain Y residue 49 MET Chi-restraints excluded: chain Y residue 78 THR Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 24 CYS Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 46 ASN Chi-restraints excluded: chain Z residue 49 MET Chi-restraints excluded: chain Z residue 78 THR Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 86 SER Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 116 THR Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain b residue 46 ASN Chi-restraints excluded: chain b residue 116 THR Chi-restraints excluded: chain c residue 24 CYS Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 86 SER Chi-restraints excluded: chain c residue 116 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 46 ASN Chi-restraints excluded: chain d residue 68 VAL Chi-restraints excluded: chain d residue 116 THR Chi-restraints excluded: chain e residue 24 CYS Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 95 VAL Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 24 CYS Chi-restraints excluded: chain f residue 34 THR Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 49 MET Chi-restraints excluded: chain f residue 86 SER Chi-restraints excluded: chain g residue 24 CYS Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 46 ASN Chi-restraints excluded: chain g residue 78 THR Chi-restraints excluded: chain g residue 81 LEU Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 24 CYS Chi-restraints excluded: chain h residue 78 THR Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 24 CYS Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 49 MET Chi-restraints excluded: chain i residue 81 LEU Chi-restraints excluded: chain i residue 86 SER Chi-restraints excluded: chain i residue 95 VAL Chi-restraints excluded: chain j residue 24 CYS Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 49 MET Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 95 VAL Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 24 CYS Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 49 MET Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 24 CYS Chi-restraints excluded: chain l residue 46 ASN Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain l residue 95 VAL Chi-restraints excluded: chain m residue 23 VAL Chi-restraints excluded: chain m residue 24 CYS Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 46 ASN Chi-restraints excluded: chain m residue 49 MET Chi-restraints excluded: chain m residue 68 VAL Chi-restraints excluded: chain n residue 15 ASP Chi-restraints excluded: chain n residue 24 CYS Chi-restraints excluded: chain n residue 34 THR Chi-restraints excluded: chain n residue 46 ASN Chi-restraints excluded: chain n residue 49 MET Chi-restraints excluded: chain n residue 68 VAL Chi-restraints excluded: chain n residue 86 SER Chi-restraints excluded: chain n residue 116 THR Chi-restraints excluded: chain o residue 24 CYS Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 46 ASN Chi-restraints excluded: chain o residue 49 MET Chi-restraints excluded: chain o residue 78 THR Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 24 CYS Chi-restraints excluded: chain p residue 34 THR Chi-restraints excluded: chain p residue 78 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 24 CYS Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 78 THR Chi-restraints excluded: chain q residue 81 LEU Chi-restraints excluded: chain r residue 24 CYS Chi-restraints excluded: chain r residue 34 THR Chi-restraints excluded: chain r residue 46 ASN Chi-restraints excluded: chain r residue 49 MET Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 24 CYS Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 49 MET Chi-restraints excluded: chain s residue 86 SER Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 46 ASN Chi-restraints excluded: chain t residue 49 MET Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 24 CYS Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 46 ASN Chi-restraints excluded: chain u residue 48 ASN Chi-restraints excluded: chain u residue 86 SER Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 24 CYS Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 46 ASN Chi-restraints excluded: chain v residue 49 MET Chi-restraints excluded: chain v residue 86 SER Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 24 CYS Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 49 MET Chi-restraints excluded: chain w residue 78 THR Chi-restraints excluded: chain w residue 81 LEU Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain w residue 116 THR Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 24 CYS Chi-restraints excluded: chain x residue 34 THR Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 95 VAL Chi-restraints excluded: chain x residue 116 THR Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 86 SER Chi-restraints excluded: chain y residue 95 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 24 CYS Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 86 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 346 optimal weight: 3.9990 chunk 302 optimal weight: 2.9990 chunk 169 optimal weight: 10.0000 chunk 50 optimal weight: 7.9990 chunk 506 optimal weight: 8.9990 chunk 348 optimal weight: 0.9990 chunk 109 optimal weight: 5.9990 chunk 52 optimal weight: 6.9990 chunk 11 optimal weight: 20.0000 chunk 415 optimal weight: 10.0000 chunk 352 optimal weight: 0.3980 overall best weight: 2.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 47 GLN 0 79 GLN 1 48 ASN 1 79 GLN 2 47 GLN 3 48 ASN 4 48 ASN 6 47 GLN 7 48 ASN 8 48 ASN AA 48 ASN Q 48 ASN R 47 GLN T 79 GLN U 46 ASN U 48 ASN U 79 GLN W 48 ASN X 20 GLN Y 47 GLN Z 47 GLN b 46 ASN c 79 GLN d 46 ASN d 48 ASN e 48 ASN g 48 ASN g 79 GLN h 48 ASN i 48 ASN k 47 GLN l 48 ASN m 20 GLN m 46 ASN m 47 GLN n 46 ASN n 47 GLN n 48 ASN o 46 ASN q 48 ASN r 47 GLN t 46 ASN u 47 GLN v 79 GLN w 48 ASN w 79 GLN x 79 GLN z 20 GLN Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2933 r_free = 0.2933 target = 0.066937 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2639 r_free = 0.2639 target = 0.054325 restraints weight = 102346.972| |-----------------------------------------------------------------------------| r_work (start): 0.2633 rms_B_bonded: 3.73 r_work: 0.2479 rms_B_bonded: 3.71 restraints_weight: 0.5000 r_work (final): 0.2479 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8750 moved from start: 0.3133 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 42164 Z= 0.139 Angle : 0.618 12.154 58076 Z= 0.328 Chirality : 0.041 0.149 7151 Planarity : 0.005 0.045 7438 Dihedral : 4.883 59.874 5962 Min Nonbonded Distance : 2.455 Molprobity Statistics. All-atom Clashscore : 5.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.43 % Favored : 95.57 % Rotamer: Outliers : 6.34 % Allowed : 25.07 % Favored : 68.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.18 (0.11), residues: 5375 helix: None (None), residues: 0 sheet: 0.84 (0.10), residues: 2836 loop : -1.30 (0.11), residues: 2539 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG 1 56 TYR 0.015 0.001 TYR j 109 PHE 0.009 0.001 PHE 1 54 TRP 0.003 0.001 TRP 9 27 Details of bonding type rmsd covalent geometry : bond 0.00331 (42089) covalent geometry : angle 0.61242 (57926) SS BOND : bond 0.00423 ( 75) SS BOND : angle 1.67275 ( 150) hydrogen bonds : bond 0.03987 ( 2199) hydrogen bonds : angle 5.94009 ( 5877) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1385 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 289 poor density : 1096 time to evaluate : 3.799 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: 0 38 ASN cc_start: 0.8862 (t0) cc_final: 0.8393 (t0) REVERT: 0 46 ASN cc_start: 0.9130 (OUTLIER) cc_final: 0.8612 (m-40) REVERT: 0 49 MET cc_start: 0.8698 (OUTLIER) cc_final: 0.8437 (tpp) REVERT: 0 68 VAL cc_start: 0.9626 (t) cc_final: 0.9416 (p) REVERT: 0 77 ASP cc_start: 0.8798 (t0) cc_final: 0.8087 (t0) REVERT: 1 17 ASN cc_start: 0.8518 (p0) cc_final: 0.8235 (p0) REVERT: 1 77 ASP cc_start: 0.8671 (t0) cc_final: 0.8119 (t0) REVERT: 2 17 ASN cc_start: 0.8549 (p0) cc_final: 0.8272 (p0) REVERT: 2 38 ASN cc_start: 0.8951 (t0) cc_final: 0.8583 (t160) REVERT: 2 49 MET cc_start: 0.8772 (OUTLIER) cc_final: 0.8491 (tpp) REVERT: 2 77 ASP cc_start: 0.8603 (t0) cc_final: 0.7986 (t0) REVERT: 2 118 ARG cc_start: 0.9079 (mtp85) cc_final: 0.8507 (mtp85) REVERT: 3 38 ASN cc_start: 0.8872 (t0) cc_final: 0.8461 (t160) REVERT: 3 46 ASN cc_start: 0.9090 (OUTLIER) cc_final: 0.8789 (m-40) REVERT: 3 77 ASP cc_start: 0.8675 (t0) cc_final: 0.8008 (t0) REVERT: 4 15 ASP cc_start: 0.9330 (t0) cc_final: 0.9015 (t0) REVERT: 4 38 ASN cc_start: 0.8908 (t0) cc_final: 0.8341 (t0) REVERT: 4 77 ASP cc_start: 0.8688 (t0) cc_final: 0.7969 (t0) REVERT: 5 17 ASN cc_start: 0.8731 (p0) cc_final: 0.8442 (p0) REVERT: 5 38 ASN cc_start: 0.8834 (t0) cc_final: 0.8145 (t0) REVERT: 5 49 MET cc_start: 0.9151 (tmm) cc_final: 0.8337 (ppp) REVERT: 5 77 ASP cc_start: 0.8613 (t0) cc_final: 0.7862 (t0) REVERT: 6 38 ASN cc_start: 0.8774 (t0) cc_final: 0.8203 (t0) REVERT: 6 46 ASN cc_start: 0.8736 (OUTLIER) cc_final: 0.8346 (m-40) REVERT: 7 21 ASP cc_start: 0.8727 (m-30) cc_final: 0.8489 (m-30) REVERT: 7 38 ASN cc_start: 0.8855 (t0) cc_final: 0.8066 (t0) REVERT: 7 46 ASN cc_start: 0.8994 (OUTLIER) cc_final: 0.8759 (m-40) REVERT: 7 77 ASP cc_start: 0.8554 (t0) cc_final: 0.7993 (t0) REVERT: 8 38 ASN cc_start: 0.8827 (t0) cc_final: 0.8241 (t0) REVERT: 8 49 MET cc_start: 0.8689 (OUTLIER) cc_final: 0.8400 (tpp) REVERT: 8 77 ASP cc_start: 0.8656 (t0) cc_final: 0.8101 (t0) REVERT: 9 38 ASN cc_start: 0.8838 (t0) cc_final: 0.8209 (t0) REVERT: 9 46 ASN cc_start: 0.8747 (OUTLIER) cc_final: 0.8430 (m-40) REVERT: 9 77 ASP cc_start: 0.8660 (t0) cc_final: 0.8112 (t0) REVERT: AA 17 ASN cc_start: 0.8631 (p0) cc_final: 0.8390 (p0) REVERT: AA 46 ASN cc_start: 0.9141 (OUTLIER) cc_final: 0.8904 (m110) REVERT: AA 77 ASP cc_start: 0.8765 (t0) cc_final: 0.8234 (t0) REVERT: P 19 VAL cc_start: 0.8500 (p) cc_final: 0.8121 (m) REVERT: P 38 ASN cc_start: 0.8731 (t0) cc_final: 0.8260 (t160) REVERT: P 49 MET cc_start: 0.8911 (OUTLIER) cc_final: 0.8674 (tpp) REVERT: P 50 ILE cc_start: 0.9236 (tt) cc_final: 0.8827 (tt) REVERT: P 77 ASP cc_start: 0.8743 (t0) cc_final: 0.8150 (t0) REVERT: P 118 ARG cc_start: 0.9116 (mtp85) cc_final: 0.8731 (mtt-85) REVERT: Q 17 ASN cc_start: 0.8801 (p0) cc_final: 0.8578 (p0) REVERT: Q 21 ASP cc_start: 0.8696 (m-30) cc_final: 0.8434 (m-30) REVERT: Q 49 MET cc_start: 0.9238 (tmm) cc_final: 0.8854 (ppp) REVERT: Q 77 ASP cc_start: 0.8620 (t0) cc_final: 0.7997 (t0) REVERT: R 49 MET cc_start: 0.9106 (tmm) cc_final: 0.8736 (ppp) REVERT: R 77 ASP cc_start: 0.8596 (t0) cc_final: 0.7898 (t0) REVERT: R 118 ARG cc_start: 0.9156 (mtp85) cc_final: 0.8502 (mtp85) REVERT: S 17 ASN cc_start: 0.8481 (p0) cc_final: 0.8223 (p0) REVERT: S 77 ASP cc_start: 0.8681 (t0) cc_final: 0.7955 (t0) REVERT: T 17 ASN cc_start: 0.8569 (p0) cc_final: 0.8330 (p0) REVERT: T 38 ASN cc_start: 0.8841 (t0) cc_final: 0.8341 (t0) REVERT: T 77 ASP cc_start: 0.8646 (t0) cc_final: 0.7879 (t0) REVERT: U 17 ASN cc_start: 0.8752 (p0) cc_final: 0.8494 (p0) REVERT: U 38 ASN cc_start: 0.8796 (t0) cc_final: 0.8294 (t0) REVERT: U 46 ASN cc_start: 0.9140 (OUTLIER) cc_final: 0.8622 (m-40) REVERT: U 66 LEU cc_start: 0.9307 (tp) cc_final: 0.9074 (tp) REVERT: U 77 ASP cc_start: 0.8573 (t0) cc_final: 0.8123 (t0) REVERT: V 38 ASN cc_start: 0.8820 (t0) cc_final: 0.8253 (t0) REVERT: V 47 GLN cc_start: 0.8962 (tt0) cc_final: 0.8669 (tt0) REVERT: V 48 ASN cc_start: 0.9221 (m-40) cc_final: 0.8984 (m110) REVERT: V 77 ASP cc_start: 0.8611 (t0) cc_final: 0.7947 (t0) REVERT: W 38 ASN cc_start: 0.8832 (t0) cc_final: 0.8240 (t0) REVERT: W 42 ASN cc_start: 0.8587 (p0) cc_final: 0.8344 (p0) REVERT: W 49 MET cc_start: 0.8718 (OUTLIER) cc_final: 0.8492 (tpp) REVERT: W 77 ASP cc_start: 0.8638 (t0) cc_final: 0.8150 (t0) REVERT: X 17 ASN cc_start: 0.8521 (p0) cc_final: 0.8210 (p0) REVERT: X 38 ASN cc_start: 0.8864 (t0) cc_final: 0.7976 (t0) REVERT: X 77 ASP cc_start: 0.8640 (t0) cc_final: 0.8072 (t0) REVERT: X 118 ARG cc_start: 0.9112 (mtp85) cc_final: 0.8628 (mtp85) REVERT: Y 17 ASN cc_start: 0.8553 (p0) cc_final: 0.8259 (p0) REVERT: Y 38 ASN cc_start: 0.8897 (t0) cc_final: 0.8574 (t160) REVERT: Y 49 MET cc_start: 0.8671 (OUTLIER) cc_final: 0.8248 (tpp) REVERT: Y 77 ASP cc_start: 0.8777 (t0) cc_final: 0.8105 (t0) REVERT: Y 118 ARG cc_start: 0.9047 (mtp85) cc_final: 0.8259 (mtp85) REVERT: Z 17 ASN cc_start: 0.8474 (p0) cc_final: 0.8244 (p0) REVERT: Z 38 ASN cc_start: 0.8911 (t0) cc_final: 0.8528 (t160) REVERT: Z 46 ASN cc_start: 0.9065 (OUTLIER) cc_final: 0.8440 (m-40) REVERT: Z 49 MET cc_start: 0.8728 (OUTLIER) cc_final: 0.8300 (tpp) REVERT: Z 77 ASP cc_start: 0.8728 (t0) cc_final: 0.8080 (t0) REVERT: a 17 ASN cc_start: 0.8723 (p0) cc_final: 0.8418 (p0) REVERT: a 38 ASN cc_start: 0.8859 (t0) cc_final: 0.8339 (t0) REVERT: a 48 ASN cc_start: 0.9090 (m110) cc_final: 0.8856 (m110) REVERT: a 49 MET cc_start: 0.8988 (tmm) cc_final: 0.8747 (tmm) REVERT: a 77 ASP cc_start: 0.8645 (t0) cc_final: 0.7925 (t0) REVERT: b 17 ASN cc_start: 0.8649 (p0) cc_final: 0.8325 (p0) REVERT: b 38 ASN cc_start: 0.8912 (t0) cc_final: 0.8160 (t0) REVERT: b 46 ASN cc_start: 0.9158 (OUTLIER) cc_final: 0.8508 (m-40) REVERT: b 49 MET cc_start: 0.8981 (tmm) cc_final: 0.8570 (ppp) REVERT: b 77 ASP cc_start: 0.8548 (t0) cc_final: 0.8075 (t0) REVERT: c 17 ASN cc_start: 0.8743 (p0) cc_final: 0.8480 (p0) REVERT: c 38 ASN cc_start: 0.8861 (t0) cc_final: 0.8241 (t0) REVERT: d 38 ASN cc_start: 0.8937 (t0) cc_final: 0.8224 (t0) REVERT: d 46 ASN cc_start: 0.8977 (OUTLIER) cc_final: 0.8742 (m-40) REVERT: d 77 ASP cc_start: 0.8771 (t0) cc_final: 0.8290 (t0) REVERT: e 38 ASN cc_start: 0.8914 (t0) cc_final: 0.8385 (t0) REVERT: e 77 ASP cc_start: 0.8713 (t0) cc_final: 0.8183 (t0) REVERT: e 118 ARG cc_start: 0.9082 (mtp85) cc_final: 0.8623 (mtp85) REVERT: f 38 ASN cc_start: 0.8831 (t0) cc_final: 0.8208 (t0) REVERT: f 77 ASP cc_start: 0.8690 (t0) cc_final: 0.8059 (t0) REVERT: g 17 ASN cc_start: 0.8577 (p0) cc_final: 0.8212 (p0) REVERT: g 46 ASN cc_start: 0.9230 (OUTLIER) cc_final: 0.8819 (m-40) REVERT: g 77 ASP cc_start: 0.8675 (t0) cc_final: 0.7985 (t0) REVERT: h 21 ASP cc_start: 0.8606 (m-30) cc_final: 0.8348 (m-30) REVERT: h 46 ASN cc_start: 0.8681 (OUTLIER) cc_final: 0.8277 (m-40) REVERT: h 56 ARG cc_start: 0.9301 (ttp-110) cc_final: 0.8989 (ttm-80) REVERT: h 77 ASP cc_start: 0.8676 (t0) cc_final: 0.7911 (t0) REVERT: i 17 ASN cc_start: 0.8386 (p0) cc_final: 0.8068 (p0) REVERT: i 38 ASN cc_start: 0.8778 (t0) cc_final: 0.8061 (t0) REVERT: i 49 MET cc_start: 0.8832 (OUTLIER) cc_final: 0.8409 (tpp) REVERT: i 50 ILE cc_start: 0.9144 (tt) cc_final: 0.8720 (tt) REVERT: i 77 ASP cc_start: 0.8706 (t0) cc_final: 0.7735 (t0) REVERT: j 17 ASN cc_start: 0.8569 (p0) cc_final: 0.8367 (p0) REVERT: j 38 ASN cc_start: 0.8919 (t0) cc_final: 0.8371 (t0) REVERT: j 42 ASN cc_start: 0.8580 (p0) cc_final: 0.8182 (p0) REVERT: j 48 ASN cc_start: 0.9186 (m-40) cc_final: 0.8972 (m110) REVERT: j 49 MET cc_start: 0.8709 (OUTLIER) cc_final: 0.8474 (tpp) REVERT: j 77 ASP cc_start: 0.8669 (t0) cc_final: 0.8203 (t0) REVERT: k 17 ASN cc_start: 0.8633 (p0) cc_final: 0.8433 (p0) REVERT: k 38 ASN cc_start: 0.8869 (t0) cc_final: 0.8443 (t160) REVERT: k 42 ASN cc_start: 0.8654 (p0) cc_final: 0.8346 (p0) REVERT: k 77 ASP cc_start: 0.8728 (t0) cc_final: 0.8212 (t0) REVERT: k 118 ARG cc_start: 0.9193 (mtp85) cc_final: 0.8987 (mtt-85) REVERT: l 38 ASN cc_start: 0.8849 (t0) cc_final: 0.8230 (t0) REVERT: l 46 ASN cc_start: 0.8706 (OUTLIER) cc_final: 0.8142 (m-40) REVERT: l 49 MET cc_start: 0.9084 (tmm) cc_final: 0.8613 (ppp) REVERT: l 77 ASP cc_start: 0.8754 (t0) cc_final: 0.8251 (t0) REVERT: m 17 ASN cc_start: 0.8551 (p0) cc_final: 0.8271 (p0) REVERT: m 38 ASN cc_start: 0.8897 (t0) cc_final: 0.8574 (t160) REVERT: m 46 ASN cc_start: 0.8815 (OUTLIER) cc_final: 0.8528 (m-40) REVERT: m 77 ASP cc_start: 0.8750 (t0) cc_final: 0.8223 (t0) REVERT: n 17 ASN cc_start: 0.8557 (p0) cc_final: 0.8261 (p0) REVERT: n 46 ASN cc_start: 0.9088 (OUTLIER) cc_final: 0.8712 (m-40) REVERT: n 77 ASP cc_start: 0.8626 (t0) cc_final: 0.8024 (t0) REVERT: o 21 ASP cc_start: 0.8644 (m-30) cc_final: 0.8353 (m-30) REVERT: o 38 ASN cc_start: 0.8919 (t0) cc_final: 0.8383 (t0) REVERT: o 49 MET cc_start: 0.8612 (OUTLIER) cc_final: 0.8240 (tpp) REVERT: o 50 ILE cc_start: 0.9140 (tt) cc_final: 0.8720 (tt) REVERT: o 77 ASP cc_start: 0.8653 (t0) cc_final: 0.7909 (t0) REVERT: p 38 ASN cc_start: 0.8932 (t0) cc_final: 0.8126 (t0) REVERT: p 77 ASP cc_start: 0.8536 (t0) cc_final: 0.7846 (t0) REVERT: q 38 ASN cc_start: 0.8828 (t0) cc_final: 0.8028 (t0) REVERT: q 77 ASP cc_start: 0.8630 (t0) cc_final: 0.7968 (t0) REVERT: r 38 ASN cc_start: 0.8924 (t0) cc_final: 0.8519 (t0) REVERT: r 42 ASN cc_start: 0.8685 (p0) cc_final: 0.8082 (p0) REVERT: r 46 ASN cc_start: 0.8762 (OUTLIER) cc_final: 0.8476 (m-40) REVERT: r 77 ASP cc_start: 0.8753 (t0) cc_final: 0.8211 (t0) REVERT: s 38 ASN cc_start: 0.8873 (t0) cc_final: 0.8446 (t0) REVERT: s 42 ASN cc_start: 0.8643 (p0) cc_final: 0.8394 (p0) REVERT: s 77 ASP cc_start: 0.8796 (t0) cc_final: 0.8298 (t0) REVERT: t 17 ASN cc_start: 0.8552 (p0) cc_final: 0.8247 (p0) REVERT: t 38 ASN cc_start: 0.8860 (t0) cc_final: 0.8230 (t0) REVERT: t 46 ASN cc_start: 0.9113 (OUTLIER) cc_final: 0.8694 (m-40) REVERT: t 77 ASP cc_start: 0.8723 (t0) cc_final: 0.8166 (t0) REVERT: u 17 ASN cc_start: 0.8426 (p0) cc_final: 0.8088 (p0) REVERT: u 46 ASN cc_start: 0.9048 (OUTLIER) cc_final: 0.8520 (m-40) REVERT: u 47 GLN cc_start: 0.8923 (tt0) cc_final: 0.8509 (tt0) REVERT: u 48 ASN cc_start: 0.8888 (OUTLIER) cc_final: 0.8542 (p0) REVERT: u 49 MET cc_start: 0.8969 (tmm) cc_final: 0.8537 (ppp) REVERT: u 77 ASP cc_start: 0.8690 (t0) cc_final: 0.8073 (t0) REVERT: v 77 ASP cc_start: 0.8674 (t0) cc_final: 0.7956 (t0) REVERT: w 17 ASN cc_start: 0.8591 (p0) cc_final: 0.8359 (p0) REVERT: w 38 ASN cc_start: 0.8853 (t0) cc_final: 0.8262 (t0) REVERT: w 77 ASP cc_start: 0.8609 (t0) cc_final: 0.7839 (t0) REVERT: x 17 ASN cc_start: 0.8679 (p0) cc_final: 0.8435 (p0) REVERT: x 38 ASN cc_start: 0.8821 (t0) cc_final: 0.8228 (t0) REVERT: x 47 GLN cc_start: 0.8949 (tt0) cc_final: 0.8690 (tt0) REVERT: x 48 ASN cc_start: 0.9239 (m110) cc_final: 0.8986 (m110) REVERT: x 77 ASP cc_start: 0.8640 (t0) cc_final: 0.8151 (t0) REVERT: y 38 ASN cc_start: 0.8907 (t0) cc_final: 0.8536 (t160) REVERT: y 47 GLN cc_start: 0.8957 (tt0) cc_final: 0.8576 (tt0) REVERT: y 48 ASN cc_start: 0.9241 (m-40) cc_final: 0.8968 (m110) REVERT: y 77 ASP cc_start: 0.8692 (t0) cc_final: 0.8206 (t0) REVERT: z 38 ASN cc_start: 0.8835 (t0) cc_final: 0.8170 (t0) REVERT: z 42 ASN cc_start: 0.8712 (p0) cc_final: 0.8439 (p0) REVERT: z 77 ASP cc_start: 0.8693 (t0) cc_final: 0.8161 (t0) outliers start: 289 outliers final: 193 residues processed: 1310 average time/residue: 0.5483 time to fit residues: 920.0657 Evaluate side-chains 1240 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 222 poor density : 1018 time to evaluate : 1.107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 34 THR Chi-restraints excluded: chain 0 residue 46 ASN Chi-restraints excluded: chain 0 residue 49 MET Chi-restraints excluded: chain 0 residue 78 THR Chi-restraints excluded: chain 1 residue 12 CYS Chi-restraints excluded: chain 1 residue 15 ASP Chi-restraints excluded: chain 1 residue 23 VAL Chi-restraints excluded: chain 1 residue 24 CYS Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 1 residue 78 THR Chi-restraints excluded: chain 2 residue 24 CYS Chi-restraints excluded: chain 2 residue 49 MET Chi-restraints excluded: chain 3 residue 23 VAL Chi-restraints excluded: chain 3 residue 24 CYS Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 46 ASN Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 3 residue 78 THR Chi-restraints excluded: chain 4 residue 23 VAL Chi-restraints excluded: chain 4 residue 24 CYS Chi-restraints excluded: chain 4 residue 34 THR Chi-restraints excluded: chain 4 residue 49 MET Chi-restraints excluded: chain 4 residue 95 VAL Chi-restraints excluded: chain 5 residue 23 VAL Chi-restraints excluded: chain 5 residue 24 CYS Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 6 residue 24 CYS Chi-restraints excluded: chain 6 residue 34 THR Chi-restraints excluded: chain 6 residue 46 ASN Chi-restraints excluded: chain 7 residue 23 VAL Chi-restraints excluded: chain 7 residue 24 CYS Chi-restraints excluded: chain 7 residue 34 THR Chi-restraints excluded: chain 7 residue 46 ASN Chi-restraints excluded: chain 8 residue 15 ASP Chi-restraints excluded: chain 8 residue 24 CYS Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 49 MET Chi-restraints excluded: chain 8 residue 86 SER Chi-restraints excluded: chain 8 residue 95 VAL Chi-restraints excluded: chain 9 residue 15 ASP Chi-restraints excluded: chain 9 residue 24 CYS Chi-restraints excluded: chain 9 residue 34 THR Chi-restraints excluded: chain 9 residue 46 ASN Chi-restraints excluded: chain 9 residue 49 MET Chi-restraints excluded: chain AA residue 15 ASP Chi-restraints excluded: chain AA residue 23 VAL Chi-restraints excluded: chain AA residue 24 CYS Chi-restraints excluded: chain AA residue 34 THR Chi-restraints excluded: chain AA residue 46 ASN Chi-restraints excluded: chain AA residue 68 VAL Chi-restraints excluded: chain AA residue 78 THR Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 49 MET Chi-restraints excluded: chain P residue 108 THR Chi-restraints excluded: chain Q residue 15 ASP Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 24 CYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 24 CYS Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 49 MET Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 46 ASN Chi-restraints excluded: chain T residue 49 MET Chi-restraints excluded: chain T residue 81 LEU Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 46 ASN Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain V residue 34 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 95 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 34 THR Chi-restraints excluded: chain W residue 49 MET Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain X residue 15 ASP Chi-restraints excluded: chain X residue 24 CYS Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain Y residue 23 VAL Chi-restraints excluded: chain Y residue 49 MET Chi-restraints excluded: chain Y residue 78 THR Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 46 ASN Chi-restraints excluded: chain Z residue 49 MET Chi-restraints excluded: chain Z residue 86 SER Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 121 LEU Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain b residue 46 ASN Chi-restraints excluded: chain b residue 78 THR Chi-restraints excluded: chain b residue 86 SER Chi-restraints excluded: chain c residue 24 CYS Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 46 ASN Chi-restraints excluded: chain d residue 68 VAL Chi-restraints excluded: chain d residue 78 THR Chi-restraints excluded: chain e residue 24 CYS Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain f residue 24 CYS Chi-restraints excluded: chain f residue 34 THR Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 49 MET Chi-restraints excluded: chain g residue 24 CYS Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 46 ASN Chi-restraints excluded: chain g residue 78 THR Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 24 CYS Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 24 CYS Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 49 MET Chi-restraints excluded: chain i residue 78 THR Chi-restraints excluded: chain i residue 95 VAL Chi-restraints excluded: chain j residue 24 CYS Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 49 MET Chi-restraints excluded: chain j residue 95 VAL Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 24 CYS Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 78 THR Chi-restraints excluded: chain k residue 86 SER Chi-restraints excluded: chain l residue 15 ASP Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 24 CYS Chi-restraints excluded: chain l residue 46 ASN Chi-restraints excluded: chain l residue 76 ILE Chi-restraints excluded: chain l residue 78 THR Chi-restraints excluded: chain m residue 23 VAL Chi-restraints excluded: chain m residue 24 CYS Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 46 ASN Chi-restraints excluded: chain m residue 48 ASN Chi-restraints excluded: chain m residue 49 MET Chi-restraints excluded: chain m residue 68 VAL Chi-restraints excluded: chain m residue 78 THR Chi-restraints excluded: chain m residue 86 SER Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 24 CYS Chi-restraints excluded: chain n residue 34 THR Chi-restraints excluded: chain n residue 46 ASN Chi-restraints excluded: chain n residue 49 MET Chi-restraints excluded: chain n residue 68 VAL Chi-restraints excluded: chain n residue 86 SER Chi-restraints excluded: chain o residue 24 CYS Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 49 MET Chi-restraints excluded: chain o residue 78 THR Chi-restraints excluded: chain o residue 86 SER Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 24 CYS Chi-restraints excluded: chain p residue 34 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 24 CYS Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 81 LEU Chi-restraints excluded: chain r residue 24 CYS Chi-restraints excluded: chain r residue 34 THR Chi-restraints excluded: chain r residue 46 ASN Chi-restraints excluded: chain r residue 49 MET Chi-restraints excluded: chain r residue 78 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 24 CYS Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 49 MET Chi-restraints excluded: chain s residue 76 ILE Chi-restraints excluded: chain s residue 86 SER Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 15 ASP Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 24 CYS Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 46 ASN Chi-restraints excluded: chain u residue 15 ASP Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 24 CYS Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 46 ASN Chi-restraints excluded: chain u residue 48 ASN Chi-restraints excluded: chain u residue 78 THR Chi-restraints excluded: chain u residue 86 SER Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 24 CYS Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 46 ASN Chi-restraints excluded: chain v residue 49 MET Chi-restraints excluded: chain v residue 86 SER Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 24 CYS Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 49 MET Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 24 CYS Chi-restraints excluded: chain x residue 34 THR Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain x residue 95 VAL Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 49 MET Chi-restraints excluded: chain y residue 86 SER Chi-restraints excluded: chain y residue 95 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 24 CYS Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 78 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 23 optimal weight: 7.9990 chunk 107 optimal weight: 6.9990 chunk 479 optimal weight: 6.9990 chunk 445 optimal weight: 0.9980 chunk 397 optimal weight: 7.9990 chunk 394 optimal weight: 20.0000 chunk 373 optimal weight: 5.9990 chunk 233 optimal weight: 30.0000 chunk 489 optimal weight: 0.0870 chunk 383 optimal weight: 20.0000 chunk 433 optimal weight: 20.0000 overall best weight: 4.2164 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 46 ASN 0 79 GLN 2 47 GLN 3 47 GLN 4 48 ASN 4 79 GLN 6 79 GLN 7 46 ASN 7 79 GLN 8 42 ASN 8 48 ASN AA 48 ASN R 47 GLN S 47 GLN S 79 GLN W 48 ASN Y 47 GLN Z 46 ASN d 79 GLN e 48 ASN g 48 ASN g 79 GLN i 48 ASN k 47 GLN l 47 GLN l 48 ASN m 46 ASN m 47 GLN m 48 ASN n 48 ASN t 46 ASN u 46 ASN v 79 GLN w 79 GLN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2924 r_free = 0.2924 target = 0.066413 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2630 r_free = 0.2630 target = 0.053831 restraints weight = 103203.964| |-----------------------------------------------------------------------------| r_work (start): 0.2619 rms_B_bonded: 3.73 r_work: 0.2466 rms_B_bonded: 3.69 restraints_weight: 0.5000 r_work (final): 0.2466 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8815 moved from start: 0.3278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 42164 Z= 0.174 Angle : 0.625 10.018 58076 Z= 0.332 Chirality : 0.040 0.149 7151 Planarity : 0.005 0.041 7438 Dihedral : 4.668 47.849 5956 Min Nonbonded Distance : 2.456 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.84 % Favored : 95.16 % Rotamer: Outliers : 6.21 % Allowed : 26.12 % Favored : 67.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.08 (0.11), residues: 5375 helix: None (None), residues: 0 sheet: 0.88 (0.10), residues: 2837 loop : -1.19 (0.11), residues: 2538 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG 2 56 TYR 0.018 0.001 TYR t 119 PHE 0.010 0.002 PHE 1 54 TRP 0.003 0.001 TRP r 27 Details of bonding type rmsd covalent geometry : bond 0.00418 (42089) covalent geometry : angle 0.61950 (57926) SS BOND : bond 0.00435 ( 75) SS BOND : angle 1.75604 ( 150) hydrogen bonds : bond 0.04116 ( 2199) hydrogen bonds : angle 5.94485 ( 5877) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1328 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 283 poor density : 1045 time to evaluate : 1.578 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: 0 38 ASN cc_start: 0.8931 (t0) cc_final: 0.8493 (t0) REVERT: 0 46 ASN cc_start: 0.9127 (OUTLIER) cc_final: 0.8760 (m-40) REVERT: 0 49 MET cc_start: 0.8797 (OUTLIER) cc_final: 0.8575 (tpp) REVERT: 0 68 VAL cc_start: 0.9643 (t) cc_final: 0.9428 (p) REVERT: 0 77 ASP cc_start: 0.8782 (t0) cc_final: 0.8121 (t0) REVERT: 1 17 ASN cc_start: 0.8607 (p0) cc_final: 0.8288 (p0) REVERT: 1 49 MET cc_start: 0.9266 (tmm) cc_final: 0.8708 (ppp) REVERT: 1 77 ASP cc_start: 0.8699 (t0) cc_final: 0.8182 (t0) REVERT: 2 17 ASN cc_start: 0.8664 (p0) cc_final: 0.8364 (p0) REVERT: 2 38 ASN cc_start: 0.9002 (t0) cc_final: 0.8644 (t160) REVERT: 2 49 MET cc_start: 0.8800 (OUTLIER) cc_final: 0.8531 (tpp) REVERT: 2 77 ASP cc_start: 0.8630 (t0) cc_final: 0.8044 (t0) REVERT: 2 118 ARG cc_start: 0.9134 (mtp85) cc_final: 0.8560 (mtt90) REVERT: 3 38 ASN cc_start: 0.8943 (t0) cc_final: 0.8541 (t160) REVERT: 3 46 ASN cc_start: 0.9089 (OUTLIER) cc_final: 0.8717 (m-40) REVERT: 3 77 ASP cc_start: 0.8696 (t0) cc_final: 0.8042 (t0) REVERT: 4 15 ASP cc_start: 0.9315 (t0) cc_final: 0.9025 (t0) REVERT: 4 38 ASN cc_start: 0.8946 (t0) cc_final: 0.8385 (t0) REVERT: 4 77 ASP cc_start: 0.8700 (t0) cc_final: 0.8022 (t0) REVERT: 5 17 ASN cc_start: 0.8800 (p0) cc_final: 0.8510 (p0) REVERT: 5 38 ASN cc_start: 0.8895 (t0) cc_final: 0.8208 (t0) REVERT: 5 49 MET cc_start: 0.9214 (tmm) cc_final: 0.8457 (ppp) REVERT: 5 77 ASP cc_start: 0.8626 (t0) cc_final: 0.7929 (t0) REVERT: 6 38 ASN cc_start: 0.8844 (t0) cc_final: 0.8270 (t0) REVERT: 6 46 ASN cc_start: 0.8815 (OUTLIER) cc_final: 0.8435 (m-40) REVERT: 6 77 ASP cc_start: 0.8534 (t0) cc_final: 0.7809 (t0) REVERT: 7 38 ASN cc_start: 0.8911 (t0) cc_final: 0.8109 (t0) REVERT: 7 46 ASN cc_start: 0.8983 (OUTLIER) cc_final: 0.8776 (m-40) REVERT: 7 77 ASP cc_start: 0.8570 (t0) cc_final: 0.8133 (t0) REVERT: 8 38 ASN cc_start: 0.8893 (t0) cc_final: 0.8323 (t0) REVERT: 8 49 MET cc_start: 0.8856 (OUTLIER) cc_final: 0.8591 (tpp) REVERT: 8 77 ASP cc_start: 0.8677 (t0) cc_final: 0.8195 (t0) REVERT: 9 38 ASN cc_start: 0.8909 (t0) cc_final: 0.8314 (t0) REVERT: 9 46 ASN cc_start: 0.8854 (OUTLIER) cc_final: 0.8566 (m-40) REVERT: 9 77 ASP cc_start: 0.8680 (t0) cc_final: 0.8166 (t0) REVERT: AA 17 ASN cc_start: 0.8754 (p0) cc_final: 0.8523 (p0) REVERT: AA 46 ASN cc_start: 0.9081 (OUTLIER) cc_final: 0.8634 (m-40) REVERT: AA 77 ASP cc_start: 0.8772 (t0) cc_final: 0.8303 (t0) REVERT: P 19 VAL cc_start: 0.8831 (p) cc_final: 0.8544 (m) REVERT: P 38 ASN cc_start: 0.8807 (t0) cc_final: 0.8374 (t160) REVERT: P 50 ILE cc_start: 0.9228 (tt) cc_final: 0.8786 (tt) REVERT: P 77 ASP cc_start: 0.8808 (t0) cc_final: 0.8253 (t0) REVERT: P 118 ARG cc_start: 0.9171 (mtp85) cc_final: 0.8751 (mtt-85) REVERT: Q 17 ASN cc_start: 0.8864 (p0) cc_final: 0.8631 (p0) REVERT: Q 38 ASN cc_start: 0.8943 (t0) cc_final: 0.8491 (t160) REVERT: Q 49 MET cc_start: 0.9260 (tmm) cc_final: 0.8844 (ppp) REVERT: Q 77 ASP cc_start: 0.8641 (t0) cc_final: 0.8075 (t0) REVERT: R 49 MET cc_start: 0.9158 (tmm) cc_final: 0.8817 (ppp) REVERT: R 77 ASP cc_start: 0.8623 (t0) cc_final: 0.8014 (t0) REVERT: R 118 ARG cc_start: 0.9195 (mtp85) cc_final: 0.8562 (mtp85) REVERT: S 17 ASN cc_start: 0.8593 (p0) cc_final: 0.8313 (p0) REVERT: S 21 ASP cc_start: 0.8723 (m-30) cc_final: 0.8400 (m-30) REVERT: S 47 GLN cc_start: 0.8928 (tt0) cc_final: 0.8571 (tt0) REVERT: S 48 ASN cc_start: 0.9201 (m-40) cc_final: 0.8803 (m110) REVERT: S 77 ASP cc_start: 0.8704 (t0) cc_final: 0.8029 (t0) REVERT: T 17 ASN cc_start: 0.8637 (p0) cc_final: 0.8348 (p0) REVERT: T 38 ASN cc_start: 0.8907 (t0) cc_final: 0.8274 (t0) REVERT: T 77 ASP cc_start: 0.8686 (t0) cc_final: 0.7960 (t0) REVERT: U 17 ASN cc_start: 0.8813 (p0) cc_final: 0.8546 (p0) REVERT: U 38 ASN cc_start: 0.8869 (t0) cc_final: 0.8379 (t0) REVERT: U 46 ASN cc_start: 0.9228 (OUTLIER) cc_final: 0.8712 (m-40) REVERT: U 48 ASN cc_start: 0.9196 (m-40) cc_final: 0.8982 (m110) REVERT: U 66 LEU cc_start: 0.9330 (tp) cc_final: 0.9103 (tp) REVERT: U 77 ASP cc_start: 0.8605 (t0) cc_final: 0.7862 (t0) REVERT: V 38 ASN cc_start: 0.8884 (t0) cc_final: 0.8331 (t0) REVERT: V 47 GLN cc_start: 0.8967 (tt0) cc_final: 0.8668 (tt0) REVERT: V 48 ASN cc_start: 0.9230 (m-40) cc_final: 0.9009 (m110) REVERT: V 77 ASP cc_start: 0.8651 (t0) cc_final: 0.8006 (t0) REVERT: W 38 ASN cc_start: 0.8925 (t0) cc_final: 0.8306 (t0) REVERT: W 42 ASN cc_start: 0.8685 (p0) cc_final: 0.8398 (p0) REVERT: W 49 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8562 (tpp) REVERT: W 77 ASP cc_start: 0.8673 (t0) cc_final: 0.8226 (t0) REVERT: X 17 ASN cc_start: 0.8617 (p0) cc_final: 0.8278 (p0) REVERT: X 38 ASN cc_start: 0.8943 (t0) cc_final: 0.8063 (t0) REVERT: X 77 ASP cc_start: 0.8671 (t0) cc_final: 0.8136 (t0) REVERT: X 118 ARG cc_start: 0.9149 (mtp85) cc_final: 0.8648 (mtp85) REVERT: Y 17 ASN cc_start: 0.8675 (p0) cc_final: 0.8366 (p0) REVERT: Y 21 ASP cc_start: 0.8696 (m-30) cc_final: 0.8399 (m-30) REVERT: Y 38 ASN cc_start: 0.8964 (t0) cc_final: 0.8649 (t160) REVERT: Y 49 MET cc_start: 0.8697 (OUTLIER) cc_final: 0.8287 (tpp) REVERT: Y 77 ASP cc_start: 0.8812 (t0) cc_final: 0.8194 (t0) REVERT: Z 17 ASN cc_start: 0.8587 (p0) cc_final: 0.8318 (p0) REVERT: Z 38 ASN cc_start: 0.8978 (t0) cc_final: 0.8601 (t160) REVERT: Z 46 ASN cc_start: 0.9005 (OUTLIER) cc_final: 0.8510 (m-40) REVERT: Z 49 MET cc_start: 0.8835 (OUTLIER) cc_final: 0.8512 (tpp) REVERT: Z 77 ASP cc_start: 0.8742 (t0) cc_final: 0.8131 (t0) REVERT: a 17 ASN cc_start: 0.8779 (p0) cc_final: 0.8489 (p0) REVERT: a 38 ASN cc_start: 0.8900 (t0) cc_final: 0.8408 (t0) REVERT: a 48 ASN cc_start: 0.9072 (m110) cc_final: 0.8865 (m110) REVERT: a 49 MET cc_start: 0.9074 (tmm) cc_final: 0.8700 (ppp) REVERT: a 77 ASP cc_start: 0.8680 (t0) cc_final: 0.8001 (t0) REVERT: b 17 ASN cc_start: 0.8790 (p0) cc_final: 0.8474 (p0) REVERT: b 38 ASN cc_start: 0.8976 (t0) cc_final: 0.8239 (t0) REVERT: b 46 ASN cc_start: 0.9187 (OUTLIER) cc_final: 0.8413 (m-40) REVERT: b 49 MET cc_start: 0.9068 (tmm) cc_final: 0.8402 (ppp) REVERT: b 77 ASP cc_start: 0.8567 (t0) cc_final: 0.8109 (t0) REVERT: c 17 ASN cc_start: 0.8854 (p0) cc_final: 0.8595 (p0) REVERT: c 38 ASN cc_start: 0.8922 (t0) cc_final: 0.8308 (t0) REVERT: c 77 ASP cc_start: 0.8594 (t0) cc_final: 0.8220 (t0) REVERT: d 38 ASN cc_start: 0.9010 (t0) cc_final: 0.8325 (t0) REVERT: d 46 ASN cc_start: 0.9112 (OUTLIER) cc_final: 0.8875 (m-40) REVERT: d 77 ASP cc_start: 0.8748 (t0) cc_final: 0.8338 (t0) REVERT: e 38 ASN cc_start: 0.8978 (t0) cc_final: 0.8368 (t0) REVERT: e 77 ASP cc_start: 0.8763 (t0) cc_final: 0.8251 (t0) REVERT: f 38 ASN cc_start: 0.8898 (t0) cc_final: 0.8269 (t0) REVERT: f 77 ASP cc_start: 0.8716 (t0) cc_final: 0.8116 (t0) REVERT: g 17 ASN cc_start: 0.8714 (p0) cc_final: 0.8449 (p0) REVERT: g 46 ASN cc_start: 0.9223 (OUTLIER) cc_final: 0.8666 (m-40) REVERT: g 48 ASN cc_start: 0.9027 (m-40) cc_final: 0.8767 (m110) REVERT: g 49 MET cc_start: 0.8960 (tmm) cc_final: 0.8498 (ppp) REVERT: g 77 ASP cc_start: 0.8712 (t0) cc_final: 0.8040 (t0) REVERT: h 46 ASN cc_start: 0.8763 (OUTLIER) cc_final: 0.8395 (m-40) REVERT: h 56 ARG cc_start: 0.9288 (ttp-110) cc_final: 0.8969 (ttm-80) REVERT: h 77 ASP cc_start: 0.8706 (t0) cc_final: 0.7743 (t0) REVERT: i 15 ASP cc_start: 0.9188 (t0) cc_final: 0.8953 (t0) REVERT: i 17 ASN cc_start: 0.8524 (p0) cc_final: 0.8217 (p0) REVERT: i 21 ASP cc_start: 0.8814 (m-30) cc_final: 0.8332 (m-30) REVERT: i 38 ASN cc_start: 0.8857 (t0) cc_final: 0.8145 (t0) REVERT: i 42 ASN cc_start: 0.8571 (p0) cc_final: 0.8140 (p0) REVERT: i 49 MET cc_start: 0.8872 (OUTLIER) cc_final: 0.8419 (tpp) REVERT: i 50 ILE cc_start: 0.9187 (tt) cc_final: 0.8700 (tt) REVERT: i 77 ASP cc_start: 0.8728 (t0) cc_final: 0.7786 (t0) REVERT: j 17 ASN cc_start: 0.8741 (p0) cc_final: 0.8540 (p0) REVERT: j 38 ASN cc_start: 0.8948 (t0) cc_final: 0.8423 (t0) REVERT: j 42 ASN cc_start: 0.8654 (p0) cc_final: 0.8245 (p0) REVERT: j 48 ASN cc_start: 0.9194 (m-40) cc_final: 0.8981 (m110) REVERT: j 49 MET cc_start: 0.8741 (OUTLIER) cc_final: 0.8518 (tpp) REVERT: j 77 ASP cc_start: 0.8749 (t0) cc_final: 0.8270 (t0) REVERT: k 17 ASN cc_start: 0.8749 (p0) cc_final: 0.8539 (p0) REVERT: k 38 ASN cc_start: 0.8936 (t0) cc_final: 0.8516 (t160) REVERT: k 42 ASN cc_start: 0.8755 (p0) cc_final: 0.8454 (p0) REVERT: k 48 ASN cc_start: 0.9116 (m110) cc_final: 0.8876 (p0) REVERT: k 77 ASP cc_start: 0.8744 (t0) cc_final: 0.8272 (t0) REVERT: k 118 ARG cc_start: 0.9306 (mtp85) cc_final: 0.9039 (mtt-85) REVERT: l 18 TYR cc_start: 0.9468 (m-80) cc_final: 0.9256 (m-80) REVERT: l 38 ASN cc_start: 0.8934 (t0) cc_final: 0.8383 (t0) REVERT: l 46 ASN cc_start: 0.8791 (OUTLIER) cc_final: 0.8282 (m-40) REVERT: l 49 MET cc_start: 0.9214 (tmm) cc_final: 0.8757 (ppp) REVERT: l 77 ASP cc_start: 0.8759 (t0) cc_final: 0.8311 (t0) REVERT: m 17 ASN cc_start: 0.8644 (p0) cc_final: 0.8401 (p0) REVERT: m 38 ASN cc_start: 0.8982 (t0) cc_final: 0.8423 (t0) REVERT: m 77 ASP cc_start: 0.8724 (t0) cc_final: 0.8262 (t0) REVERT: n 17 ASN cc_start: 0.8711 (p0) cc_final: 0.8451 (p0) REVERT: n 46 ASN cc_start: 0.9172 (OUTLIER) cc_final: 0.8740 (m-40) REVERT: n 77 ASP cc_start: 0.8627 (t0) cc_final: 0.8064 (t0) REVERT: o 38 ASN cc_start: 0.8976 (t0) cc_final: 0.8448 (t0) REVERT: o 49 MET cc_start: 0.8735 (OUTLIER) cc_final: 0.8395 (tpp) REVERT: o 50 ILE cc_start: 0.9208 (tt) cc_final: 0.8801 (tt) REVERT: o 77 ASP cc_start: 0.8666 (t0) cc_final: 0.7954 (t0) REVERT: p 38 ASN cc_start: 0.8985 (t0) cc_final: 0.8199 (t0) REVERT: p 49 MET cc_start: 0.9092 (tmm) cc_final: 0.8796 (ppp) REVERT: p 77 ASP cc_start: 0.8574 (t0) cc_final: 0.7903 (t0) REVERT: q 38 ASN cc_start: 0.8905 (t0) cc_final: 0.8192 (t0) REVERT: q 77 ASP cc_start: 0.8650 (t0) cc_final: 0.8023 (t0) REVERT: r 38 ASN cc_start: 0.8989 (t0) cc_final: 0.8595 (t0) REVERT: r 42 ASN cc_start: 0.8742 (p0) cc_final: 0.8139 (p0) REVERT: r 46 ASN cc_start: 0.8817 (OUTLIER) cc_final: 0.8540 (m-40) REVERT: r 77 ASP cc_start: 0.8788 (t0) cc_final: 0.8270 (t0) REVERT: s 38 ASN cc_start: 0.8936 (t0) cc_final: 0.8309 (t0) REVERT: s 42 ASN cc_start: 0.8717 (p0) cc_final: 0.8463 (p0) REVERT: s 77 ASP cc_start: 0.8858 (t0) cc_final: 0.8381 (t0) REVERT: t 17 ASN cc_start: 0.8645 (p0) cc_final: 0.8333 (p0) REVERT: t 38 ASN cc_start: 0.8948 (t0) cc_final: 0.8321 (t0) REVERT: t 46 ASN cc_start: 0.9215 (OUTLIER) cc_final: 0.8892 (m-40) REVERT: t 77 ASP cc_start: 0.8749 (t0) cc_final: 0.8225 (t0) REVERT: u 17 ASN cc_start: 0.8496 (p0) cc_final: 0.8162 (p0) REVERT: u 46 ASN cc_start: 0.8992 (OUTLIER) cc_final: 0.8521 (m-40) REVERT: u 49 MET cc_start: 0.9034 (tmm) cc_final: 0.8617 (ppp) REVERT: u 77 ASP cc_start: 0.8721 (t0) cc_final: 0.8144 (t0) REVERT: v 77 ASP cc_start: 0.8703 (t0) cc_final: 0.8030 (t0) REVERT: w 17 ASN cc_start: 0.8694 (p0) cc_final: 0.8430 (p0) REVERT: w 38 ASN cc_start: 0.8920 (t0) cc_final: 0.8340 (t0) REVERT: w 77 ASP cc_start: 0.8642 (t0) cc_final: 0.7905 (t0) REVERT: x 17 ASN cc_start: 0.8776 (p0) cc_final: 0.8534 (p0) REVERT: x 38 ASN cc_start: 0.8877 (t0) cc_final: 0.8299 (t0) REVERT: x 47 GLN cc_start: 0.8952 (tt0) cc_final: 0.8698 (tt0) REVERT: x 48 ASN cc_start: 0.9238 (m110) cc_final: 0.8987 (m110) REVERT: x 77 ASP cc_start: 0.8656 (t0) cc_final: 0.8197 (t0) REVERT: y 38 ASN cc_start: 0.8985 (t0) cc_final: 0.8624 (t160) REVERT: y 47 GLN cc_start: 0.8952 (tt0) cc_final: 0.8563 (tt0) REVERT: y 48 ASN cc_start: 0.9227 (m-40) cc_final: 0.8976 (m110) REVERT: y 77 ASP cc_start: 0.8724 (t0) cc_final: 0.8284 (t0) REVERT: z 38 ASN cc_start: 0.8908 (t0) cc_final: 0.8219 (t0) REVERT: z 42 ASN cc_start: 0.8800 (p0) cc_final: 0.8531 (p0) REVERT: z 77 ASP cc_start: 0.8713 (t0) cc_final: 0.8237 (t0) outliers start: 283 outliers final: 214 residues processed: 1254 average time/residue: 0.5231 time to fit residues: 846.0522 Evaluate side-chains 1255 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 240 poor density : 1015 time to evaluate : 1.506 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 34 THR Chi-restraints excluded: chain 0 residue 46 ASN Chi-restraints excluded: chain 0 residue 49 MET Chi-restraints excluded: chain 1 residue 15 ASP Chi-restraints excluded: chain 1 residue 23 VAL Chi-restraints excluded: chain 1 residue 24 CYS Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 1 residue 78 THR Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 2 residue 15 ASP Chi-restraints excluded: chain 2 residue 24 CYS Chi-restraints excluded: chain 2 residue 49 MET Chi-restraints excluded: chain 3 residue 23 VAL Chi-restraints excluded: chain 3 residue 24 CYS Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 46 ASN Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 3 residue 78 THR Chi-restraints excluded: chain 4 residue 23 VAL Chi-restraints excluded: chain 4 residue 24 CYS Chi-restraints excluded: chain 4 residue 34 THR Chi-restraints excluded: chain 4 residue 49 MET Chi-restraints excluded: chain 4 residue 95 VAL Chi-restraints excluded: chain 5 residue 23 VAL Chi-restraints excluded: chain 5 residue 24 CYS Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 6 residue 24 CYS Chi-restraints excluded: chain 6 residue 34 THR Chi-restraints excluded: chain 6 residue 46 ASN Chi-restraints excluded: chain 6 residue 78 THR Chi-restraints excluded: chain 7 residue 23 VAL Chi-restraints excluded: chain 7 residue 24 CYS Chi-restraints excluded: chain 7 residue 34 THR Chi-restraints excluded: chain 7 residue 46 ASN Chi-restraints excluded: chain 8 residue 15 ASP Chi-restraints excluded: chain 8 residue 24 CYS Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 49 MET Chi-restraints excluded: chain 8 residue 86 SER Chi-restraints excluded: chain 8 residue 95 VAL Chi-restraints excluded: chain 9 residue 23 VAL Chi-restraints excluded: chain 9 residue 24 CYS Chi-restraints excluded: chain 9 residue 34 THR Chi-restraints excluded: chain 9 residue 46 ASN Chi-restraints excluded: chain 9 residue 49 MET Chi-restraints excluded: chain 9 residue 78 THR Chi-restraints excluded: chain AA residue 15 ASP Chi-restraints excluded: chain AA residue 23 VAL Chi-restraints excluded: chain AA residue 24 CYS Chi-restraints excluded: chain AA residue 34 THR Chi-restraints excluded: chain AA residue 46 ASN Chi-restraints excluded: chain AA residue 68 VAL Chi-restraints excluded: chain AA residue 78 THR Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 108 THR Chi-restraints excluded: chain Q residue 15 ASP Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 24 CYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 86 SER Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 24 CYS Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 49 MET Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 46 ASN Chi-restraints excluded: chain T residue 49 MET Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 81 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 46 ASN Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 86 SER Chi-restraints excluded: chain V residue 34 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 95 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 34 THR Chi-restraints excluded: chain W residue 49 MET Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain X residue 15 ASP Chi-restraints excluded: chain X residue 23 VAL Chi-restraints excluded: chain X residue 24 CYS Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 23 VAL Chi-restraints excluded: chain Y residue 24 CYS Chi-restraints excluded: chain Y residue 49 MET Chi-restraints excluded: chain Y residue 78 THR Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 24 CYS Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 46 ASN Chi-restraints excluded: chain Z residue 49 MET Chi-restraints excluded: chain Z residue 78 THR Chi-restraints excluded: chain Z residue 86 SER Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 121 LEU Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain b residue 46 ASN Chi-restraints excluded: chain b residue 78 THR Chi-restraints excluded: chain b residue 86 SER Chi-restraints excluded: chain c residue 24 CYS Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 46 ASN Chi-restraints excluded: chain d residue 68 VAL Chi-restraints excluded: chain d residue 78 THR Chi-restraints excluded: chain e residue 24 CYS Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 24 CYS Chi-restraints excluded: chain f residue 34 THR Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 49 MET Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain g residue 24 CYS Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 46 ASN Chi-restraints excluded: chain g residue 78 THR Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 24 CYS Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 24 CYS Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 49 MET Chi-restraints excluded: chain i residue 78 THR Chi-restraints excluded: chain i residue 95 VAL Chi-restraints excluded: chain j residue 24 CYS Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 49 MET Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 95 VAL Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 24 CYS Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 78 THR Chi-restraints excluded: chain k residue 86 SER Chi-restraints excluded: chain l residue 15 ASP Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 24 CYS Chi-restraints excluded: chain l residue 46 ASN Chi-restraints excluded: chain l residue 78 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 15 ASP Chi-restraints excluded: chain m residue 23 VAL Chi-restraints excluded: chain m residue 24 CYS Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 46 ASN Chi-restraints excluded: chain m residue 49 MET Chi-restraints excluded: chain m residue 68 VAL Chi-restraints excluded: chain m residue 78 THR Chi-restraints excluded: chain m residue 86 SER Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 24 CYS Chi-restraints excluded: chain n residue 34 THR Chi-restraints excluded: chain n residue 46 ASN Chi-restraints excluded: chain n residue 49 MET Chi-restraints excluded: chain n residue 68 VAL Chi-restraints excluded: chain n residue 86 SER Chi-restraints excluded: chain o residue 24 CYS Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 49 MET Chi-restraints excluded: chain o residue 78 THR Chi-restraints excluded: chain o residue 81 LEU Chi-restraints excluded: chain o residue 86 SER Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 24 CYS Chi-restraints excluded: chain p residue 34 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 24 CYS Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 78 THR Chi-restraints excluded: chain r residue 24 CYS Chi-restraints excluded: chain r residue 34 THR Chi-restraints excluded: chain r residue 46 ASN Chi-restraints excluded: chain r residue 49 MET Chi-restraints excluded: chain r residue 78 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 24 CYS Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 49 MET Chi-restraints excluded: chain s residue 86 SER Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 15 ASP Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 24 CYS Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 46 ASN Chi-restraints excluded: chain t residue 78 THR Chi-restraints excluded: chain u residue 15 ASP Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 24 CYS Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 46 ASN Chi-restraints excluded: chain u residue 78 THR Chi-restraints excluded: chain u residue 86 SER Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 24 CYS Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 46 ASN Chi-restraints excluded: chain v residue 49 MET Chi-restraints excluded: chain v residue 86 SER Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 24 CYS Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 49 MET Chi-restraints excluded: chain w residue 78 THR Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 24 CYS Chi-restraints excluded: chain x residue 34 THR Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 95 VAL Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 86 SER Chi-restraints excluded: chain y residue 95 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 24 CYS Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 78 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 10 optimal weight: 7.9990 chunk 129 optimal weight: 9.9990 chunk 110 optimal weight: 0.9990 chunk 251 optimal weight: 4.9990 chunk 268 optimal weight: 9.9990 chunk 465 optimal weight: 10.0000 chunk 333 optimal weight: 4.9990 chunk 274 optimal weight: 9.9990 chunk 80 optimal weight: 9.9990 chunk 282 optimal weight: 10.0000 chunk 440 optimal weight: 10.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 47 GLN 3 46 ASN 3 47 GLN 3 48 ASN 3 79 GLN 4 48 ASN 6 79 GLN 7 17 ASN 7 48 ASN AA 48 ASN P 17 ASN R 47 GLN Y 47 GLN Z 47 GLN c 79 GLN d 47 GLN d 48 ASN e 48 ASN g 47 GLN i 48 ASN l 48 ASN m 46 ASN n 46 ASN n 47 GLN n 48 ASN n 79 GLN t 46 ASN u 47 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2916 r_free = 0.2916 target = 0.068235 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.2614 r_free = 0.2614 target = 0.054107 restraints weight = 98203.330| |-----------------------------------------------------------------------------| r_work (start): 0.2600 rms_B_bonded: 3.90 r_work: 0.2442 rms_B_bonded: 3.71 restraints_weight: 0.5000 r_work (final): 0.2442 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8789 moved from start: 0.3300 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 42164 Z= 0.221 Angle : 0.648 13.194 58076 Z= 0.344 Chirality : 0.041 0.146 7151 Planarity : 0.005 0.040 7438 Dihedral : 4.736 48.609 5956 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 6.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.77 % Favored : 94.23 % Rotamer: Outliers : 6.21 % Allowed : 26.32 % Favored : 67.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.11 (0.11), residues: 5375 helix: None (None), residues: 0 sheet: 0.84 (0.10), residues: 2837 loop : -1.19 (0.12), residues: 2538 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG Q 56 TYR 0.016 0.001 TYR t 119 PHE 0.011 0.002 PHE u 54 TRP 0.003 0.001 TRP 5 27 Details of bonding type rmsd covalent geometry : bond 0.00530 (42089) covalent geometry : angle 0.64163 (57926) SS BOND : bond 0.00469 ( 75) SS BOND : angle 1.88064 ( 150) hydrogen bonds : bond 0.04330 ( 2199) hydrogen bonds : angle 6.00914 ( 5877) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1341 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 283 poor density : 1058 time to evaluate : 1.660 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: 0 38 ASN cc_start: 0.8870 (t0) cc_final: 0.8425 (t0) REVERT: 0 46 ASN cc_start: 0.9104 (OUTLIER) cc_final: 0.8778 (m-40) REVERT: 0 49 MET cc_start: 0.8811 (OUTLIER) cc_final: 0.8453 (tpp) REVERT: 0 68 VAL cc_start: 0.9653 (t) cc_final: 0.9401 (p) REVERT: 0 77 ASP cc_start: 0.8749 (t0) cc_final: 0.8079 (t0) REVERT: 1 17 ASN cc_start: 0.8586 (p0) cc_final: 0.8287 (p0) REVERT: 1 49 MET cc_start: 0.9316 (tmm) cc_final: 0.8769 (ppp) REVERT: 1 77 ASP cc_start: 0.8693 (t0) cc_final: 0.8186 (t0) REVERT: 2 17 ASN cc_start: 0.8664 (p0) cc_final: 0.8370 (p0) REVERT: 2 38 ASN cc_start: 0.8959 (t0) cc_final: 0.8601 (t160) REVERT: 2 49 MET cc_start: 0.8911 (OUTLIER) cc_final: 0.8622 (tpp) REVERT: 2 77 ASP cc_start: 0.8660 (t0) cc_final: 0.8077 (t0) REVERT: 3 38 ASN cc_start: 0.8877 (t0) cc_final: 0.8474 (t160) REVERT: 3 46 ASN cc_start: 0.8916 (OUTLIER) cc_final: 0.8574 (m-40) REVERT: 3 77 ASP cc_start: 0.8670 (t0) cc_final: 0.8012 (t0) REVERT: 4 15 ASP cc_start: 0.9323 (t0) cc_final: 0.9042 (t0) REVERT: 4 38 ASN cc_start: 0.8905 (t0) cc_final: 0.8342 (t0) REVERT: 4 77 ASP cc_start: 0.8675 (t0) cc_final: 0.8021 (t0) REVERT: 5 15 ASP cc_start: 0.9217 (t0) cc_final: 0.8931 (t70) REVERT: 5 17 ASN cc_start: 0.8802 (p0) cc_final: 0.8562 (p0) REVERT: 5 38 ASN cc_start: 0.8849 (t0) cc_final: 0.8175 (t0) REVERT: 5 49 MET cc_start: 0.9257 (tmm) cc_final: 0.8416 (ppp) REVERT: 5 77 ASP cc_start: 0.8567 (t0) cc_final: 0.7858 (t0) REVERT: 6 38 ASN cc_start: 0.8785 (t0) cc_final: 0.8211 (t0) REVERT: 6 46 ASN cc_start: 0.8771 (OUTLIER) cc_final: 0.8396 (m-40) REVERT: 6 77 ASP cc_start: 0.8568 (t0) cc_final: 0.7805 (t0) REVERT: 7 15 ASP cc_start: 0.9266 (OUTLIER) cc_final: 0.9016 (t70) REVERT: 7 38 ASN cc_start: 0.8875 (t0) cc_final: 0.8065 (t0) REVERT: 7 46 ASN cc_start: 0.9076 (OUTLIER) cc_final: 0.8559 (m-40) REVERT: 7 49 MET cc_start: 0.9180 (tmm) cc_final: 0.8527 (ppp) REVERT: 7 66 LEU cc_start: 0.9206 (tp) cc_final: 0.8972 (tm) REVERT: 7 77 ASP cc_start: 0.8602 (t0) cc_final: 0.8195 (t0) REVERT: 8 15 ASP cc_start: 0.9335 (OUTLIER) cc_final: 0.9005 (t0) REVERT: 8 38 ASN cc_start: 0.8862 (t0) cc_final: 0.8292 (t0) REVERT: 8 49 MET cc_start: 0.8880 (OUTLIER) cc_final: 0.8606 (tpp) REVERT: 8 77 ASP cc_start: 0.8739 (t0) cc_final: 0.8191 (t0) REVERT: 9 15 ASP cc_start: 0.9327 (OUTLIER) cc_final: 0.9036 (t0) REVERT: 9 38 ASN cc_start: 0.8878 (t0) cc_final: 0.8241 (t0) REVERT: 9 46 ASN cc_start: 0.8815 (OUTLIER) cc_final: 0.8522 (m-40) REVERT: 9 77 ASP cc_start: 0.8720 (t0) cc_final: 0.8198 (t0) REVERT: AA 46 ASN cc_start: 0.8960 (OUTLIER) cc_final: 0.8477 (m-40) REVERT: AA 77 ASP cc_start: 0.8711 (t0) cc_final: 0.8246 (t0) REVERT: P 19 VAL cc_start: 0.8764 (p) cc_final: 0.8488 (m) REVERT: P 38 ASN cc_start: 0.8778 (t0) cc_final: 0.8316 (t160) REVERT: P 77 ASP cc_start: 0.8780 (t0) cc_final: 0.8225 (t0) REVERT: Q 17 ASN cc_start: 0.8843 (p0) cc_final: 0.8603 (p0) REVERT: Q 38 ASN cc_start: 0.8926 (t0) cc_final: 0.8478 (t160) REVERT: Q 49 MET cc_start: 0.9272 (tmm) cc_final: 0.8844 (ppp) REVERT: Q 77 ASP cc_start: 0.8705 (t0) cc_final: 0.8146 (t0) REVERT: R 49 MET cc_start: 0.9253 (tmm) cc_final: 0.8854 (ppp) REVERT: R 77 ASP cc_start: 0.8655 (t0) cc_final: 0.8050 (t0) REVERT: R 118 ARG cc_start: 0.9174 (mtp85) cc_final: 0.8528 (mtp85) REVERT: S 15 ASP cc_start: 0.9232 (t0) cc_final: 0.8963 (t0) REVERT: S 17 ASN cc_start: 0.8610 (p0) cc_final: 0.8358 (p0) REVERT: S 21 ASP cc_start: 0.8706 (m-30) cc_final: 0.8362 (m-30) REVERT: S 47 GLN cc_start: 0.8927 (tt0) cc_final: 0.8664 (tt0) REVERT: S 48 ASN cc_start: 0.9256 (m-40) cc_final: 0.8971 (m110) REVERT: S 77 ASP cc_start: 0.8670 (t0) cc_final: 0.7973 (t0) REVERT: T 17 ASN cc_start: 0.8688 (p0) cc_final: 0.8411 (p0) REVERT: T 38 ASN cc_start: 0.8863 (t0) cc_final: 0.8218 (t0) REVERT: T 77 ASP cc_start: 0.8668 (t0) cc_final: 0.7946 (t0) REVERT: U 17 ASN cc_start: 0.8803 (p0) cc_final: 0.8488 (p0) REVERT: U 38 ASN cc_start: 0.8825 (t0) cc_final: 0.8329 (t0) REVERT: U 46 ASN cc_start: 0.9088 (OUTLIER) cc_final: 0.8610 (m-40) REVERT: U 48 ASN cc_start: 0.9278 (m-40) cc_final: 0.9073 (m110) REVERT: U 77 ASP cc_start: 0.8548 (t0) cc_final: 0.8137 (t0) REVERT: V 38 ASN cc_start: 0.8829 (t0) cc_final: 0.8304 (t0) REVERT: V 77 ASP cc_start: 0.8636 (t0) cc_final: 0.8042 (t0) REVERT: W 15 ASP cc_start: 0.9294 (OUTLIER) cc_final: 0.9029 (t70) REVERT: W 38 ASN cc_start: 0.8881 (t0) cc_final: 0.8285 (t0) REVERT: W 49 MET cc_start: 0.8832 (OUTLIER) cc_final: 0.8579 (tpp) REVERT: W 77 ASP cc_start: 0.8681 (t0) cc_final: 0.8199 (t0) REVERT: X 17 ASN cc_start: 0.8591 (p0) cc_final: 0.8269 (p0) REVERT: X 77 ASP cc_start: 0.8701 (t0) cc_final: 0.8172 (t0) REVERT: X 118 ARG cc_start: 0.9127 (mtp85) cc_final: 0.8513 (mtp85) REVERT: Y 15 ASP cc_start: 0.9259 (t0) cc_final: 0.8870 (t0) REVERT: Y 17 ASN cc_start: 0.8690 (p0) cc_final: 0.8421 (p0) REVERT: Y 38 ASN cc_start: 0.8948 (t0) cc_final: 0.8641 (t160) REVERT: Y 49 MET cc_start: 0.8815 (OUTLIER) cc_final: 0.8355 (tpp) REVERT: Y 77 ASP cc_start: 0.8855 (t0) cc_final: 0.8203 (t0) REVERT: Z 15 ASP cc_start: 0.9236 (t0) cc_final: 0.8945 (t0) REVERT: Z 17 ASN cc_start: 0.8584 (p0) cc_final: 0.8343 (p0) REVERT: Z 38 ASN cc_start: 0.8911 (t0) cc_final: 0.8541 (t160) REVERT: Z 46 ASN cc_start: 0.9077 (OUTLIER) cc_final: 0.8586 (m-40) REVERT: Z 48 ASN cc_start: 0.9093 (m-40) cc_final: 0.8848 (m110) REVERT: Z 49 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.8379 (tpp) REVERT: Z 77 ASP cc_start: 0.8757 (t0) cc_final: 0.8116 (t0) REVERT: a 17 ASN cc_start: 0.8837 (p0) cc_final: 0.8585 (p0) REVERT: a 38 ASN cc_start: 0.8869 (t0) cc_final: 0.8354 (t0) REVERT: a 48 ASN cc_start: 0.9086 (m110) cc_final: 0.8843 (m110) REVERT: a 49 MET cc_start: 0.9141 (tmm) cc_final: 0.8779 (ppp) REVERT: a 77 ASP cc_start: 0.8659 (t0) cc_final: 0.7779 (t0) REVERT: b 15 ASP cc_start: 0.9242 (t0) cc_final: 0.9027 (t0) REVERT: b 17 ASN cc_start: 0.8817 (p0) cc_final: 0.8513 (p0) REVERT: b 38 ASN cc_start: 0.8915 (t0) cc_final: 0.8158 (t0) REVERT: b 42 ASN cc_start: 0.8710 (p0) cc_final: 0.8389 (p0) REVERT: b 46 ASN cc_start: 0.9031 (OUTLIER) cc_final: 0.8280 (m-40) REVERT: b 49 MET cc_start: 0.9153 (tmm) cc_final: 0.8384 (ppp) REVERT: b 77 ASP cc_start: 0.8594 (t0) cc_final: 0.8159 (t0) REVERT: c 38 ASN cc_start: 0.8876 (t0) cc_final: 0.8266 (t0) REVERT: c 77 ASP cc_start: 0.8609 (t0) cc_final: 0.8264 (t0) REVERT: d 38 ASN cc_start: 0.8958 (t0) cc_final: 0.8254 (t0) REVERT: d 46 ASN cc_start: 0.9028 (OUTLIER) cc_final: 0.8648 (m-40) REVERT: d 49 MET cc_start: 0.9140 (tmm) cc_final: 0.8476 (ppp) REVERT: d 77 ASP cc_start: 0.8804 (t0) cc_final: 0.8379 (t0) REVERT: e 38 ASN cc_start: 0.8929 (t0) cc_final: 0.8302 (t0) REVERT: e 49 MET cc_start: 0.8845 (OUTLIER) cc_final: 0.8533 (tpp) REVERT: e 77 ASP cc_start: 0.8782 (t0) cc_final: 0.8274 (t0) REVERT: f 15 ASP cc_start: 0.9225 (OUTLIER) cc_final: 0.8989 (t0) REVERT: f 38 ASN cc_start: 0.8863 (t0) cc_final: 0.8307 (t0) REVERT: f 77 ASP cc_start: 0.8749 (t0) cc_final: 0.8167 (t0) REVERT: g 15 ASP cc_start: 0.9236 (t0) cc_final: 0.8995 (t0) REVERT: g 17 ASN cc_start: 0.8769 (p0) cc_final: 0.8548 (p0) REVERT: g 46 ASN cc_start: 0.9168 (OUTLIER) cc_final: 0.8640 (m-40) REVERT: g 49 MET cc_start: 0.9089 (tmm) cc_final: 0.8616 (ppp) REVERT: g 77 ASP cc_start: 0.8720 (t0) cc_final: 0.8053 (t0) REVERT: h 46 ASN cc_start: 0.8728 (OUTLIER) cc_final: 0.8276 (m-40) REVERT: h 49 MET cc_start: 0.9209 (tmm) cc_final: 0.8859 (ppp) REVERT: h 77 ASP cc_start: 0.8707 (t0) cc_final: 0.7761 (t0) REVERT: i 15 ASP cc_start: 0.9248 (t0) cc_final: 0.9033 (t0) REVERT: i 17 ASN cc_start: 0.8531 (p0) cc_final: 0.8214 (p0) REVERT: i 38 ASN cc_start: 0.8779 (t0) cc_final: 0.8054 (t0) REVERT: i 42 ASN cc_start: 0.8640 (p0) cc_final: 0.8262 (p0) REVERT: i 49 MET cc_start: 0.8932 (OUTLIER) cc_final: 0.8476 (tpp) REVERT: i 50 ILE cc_start: 0.9195 (tt) cc_final: 0.8710 (tt) REVERT: i 77 ASP cc_start: 0.8755 (t0) cc_final: 0.7784 (t0) REVERT: j 38 ASN cc_start: 0.8906 (t0) cc_final: 0.8384 (t0) REVERT: j 42 ASN cc_start: 0.8706 (p0) cc_final: 0.8311 (p0) REVERT: j 48 ASN cc_start: 0.9247 (m-40) cc_final: 0.9027 (m110) REVERT: j 49 MET cc_start: 0.8788 (OUTLIER) cc_final: 0.8523 (tpp) REVERT: j 77 ASP cc_start: 0.8748 (t0) cc_final: 0.8293 (t0) REVERT: k 17 ASN cc_start: 0.8773 (p0) cc_final: 0.8570 (p0) REVERT: k 38 ASN cc_start: 0.8886 (t0) cc_final: 0.8478 (t160) REVERT: k 42 ASN cc_start: 0.8803 (p0) cc_final: 0.8521 (p0) REVERT: k 47 GLN cc_start: 0.9037 (tt0) cc_final: 0.8481 (tt0) REVERT: k 77 ASP cc_start: 0.8772 (t0) cc_final: 0.8300 (t0) REVERT: l 15 ASP cc_start: 0.9129 (OUTLIER) cc_final: 0.8908 (t0) REVERT: l 38 ASN cc_start: 0.8885 (t0) cc_final: 0.8312 (t0) REVERT: l 46 ASN cc_start: 0.8770 (OUTLIER) cc_final: 0.8232 (m-40) REVERT: l 49 MET cc_start: 0.9218 (tmm) cc_final: 0.8668 (ppp) REVERT: l 77 ASP cc_start: 0.8773 (t0) cc_final: 0.8315 (t0) REVERT: m 15 ASP cc_start: 0.9160 (OUTLIER) cc_final: 0.8945 (t70) REVERT: m 17 ASN cc_start: 0.8667 (p0) cc_final: 0.8446 (p0) REVERT: m 38 ASN cc_start: 0.8944 (t0) cc_final: 0.8252 (t0) REVERT: m 77 ASP cc_start: 0.8755 (t0) cc_final: 0.8286 (t0) REVERT: n 17 ASN cc_start: 0.8743 (p0) cc_final: 0.8490 (p0) REVERT: n 46 ASN cc_start: 0.8996 (OUTLIER) cc_final: 0.8630 (m-40) REVERT: n 77 ASP cc_start: 0.8669 (t0) cc_final: 0.8054 (t0) REVERT: o 38 ASN cc_start: 0.8920 (t0) cc_final: 0.8385 (t0) REVERT: o 49 MET cc_start: 0.8809 (OUTLIER) cc_final: 0.8456 (tpp) REVERT: o 50 ILE cc_start: 0.9202 (tt) cc_final: 0.8747 (tt) REVERT: o 77 ASP cc_start: 0.8714 (t0) cc_final: 0.7995 (t0) REVERT: p 38 ASN cc_start: 0.8946 (t0) cc_final: 0.8153 (t0) REVERT: p 49 MET cc_start: 0.9123 (tmm) cc_final: 0.8792 (ppp) REVERT: p 77 ASP cc_start: 0.8578 (t0) cc_final: 0.7891 (t0) REVERT: q 38 ASN cc_start: 0.8841 (t0) cc_final: 0.8099 (t0) REVERT: q 49 MET cc_start: 0.9216 (tmm) cc_final: 0.8981 (ppp) REVERT: q 77 ASP cc_start: 0.8632 (t0) cc_final: 0.7941 (t0) REVERT: r 38 ASN cc_start: 0.8937 (t0) cc_final: 0.8532 (t0) REVERT: r 42 ASN cc_start: 0.8769 (p0) cc_final: 0.8199 (p0) REVERT: r 77 ASP cc_start: 0.8764 (t0) cc_final: 0.8251 (t0) REVERT: s 38 ASN cc_start: 0.8896 (t0) cc_final: 0.8253 (t0) REVERT: s 42 ASN cc_start: 0.8758 (p0) cc_final: 0.8524 (p0) REVERT: s 77 ASP cc_start: 0.8806 (t0) cc_final: 0.8334 (t0) REVERT: t 17 ASN cc_start: 0.8661 (p0) cc_final: 0.8366 (p0) REVERT: t 38 ASN cc_start: 0.8907 (t0) cc_final: 0.8280 (t0) REVERT: t 46 ASN cc_start: 0.9156 (OUTLIER) cc_final: 0.8665 (m-40) REVERT: t 47 GLN cc_start: 0.9125 (tt0) cc_final: 0.8686 (tt0) REVERT: t 48 ASN cc_start: 0.9009 (m110) cc_final: 0.8698 (p0) REVERT: t 49 MET cc_start: 0.8951 (tmm) cc_final: 0.8386 (ppp) REVERT: t 77 ASP cc_start: 0.8740 (t0) cc_final: 0.8223 (t0) REVERT: u 17 ASN cc_start: 0.8535 (p0) cc_final: 0.8219 (p0) REVERT: u 38 ASN cc_start: 0.8865 (t0) cc_final: 0.8105 (t0) REVERT: u 46 ASN cc_start: 0.9066 (OUTLIER) cc_final: 0.8547 (m-40) REVERT: u 47 GLN cc_start: 0.9076 (tt0) cc_final: 0.8874 (tt0) REVERT: u 49 MET cc_start: 0.9138 (tmm) cc_final: 0.8752 (ppp) REVERT: u 77 ASP cc_start: 0.8744 (t0) cc_final: 0.8168 (t0) REVERT: v 15 ASP cc_start: 0.9276 (t0) cc_final: 0.9013 (t0) REVERT: v 77 ASP cc_start: 0.8675 (t0) cc_final: 0.8008 (t0) REVERT: w 17 ASN cc_start: 0.8721 (p0) cc_final: 0.8479 (p0) REVERT: w 38 ASN cc_start: 0.8894 (t0) cc_final: 0.8304 (t0) REVERT: w 77 ASP cc_start: 0.8687 (t0) cc_final: 0.7961 (t0) REVERT: x 38 ASN cc_start: 0.8841 (t0) cc_final: 0.8246 (t0) REVERT: x 47 GLN cc_start: 0.8957 (tt0) cc_final: 0.8702 (tt0) REVERT: x 48 ASN cc_start: 0.9271 (m110) cc_final: 0.9050 (m110) REVERT: x 77 ASP cc_start: 0.8694 (t0) cc_final: 0.8274 (t0) REVERT: y 38 ASN cc_start: 0.8960 (t0) cc_final: 0.8606 (t160) REVERT: y 47 GLN cc_start: 0.8922 (tt0) cc_final: 0.8528 (tt0) REVERT: y 48 ASN cc_start: 0.9262 (m-40) cc_final: 0.8974 (m110) REVERT: y 77 ASP cc_start: 0.8751 (t0) cc_final: 0.8284 (t0) REVERT: z 38 ASN cc_start: 0.8862 (t0) cc_final: 0.8204 (t0) REVERT: z 42 ASN cc_start: 0.8851 (p0) cc_final: 0.8586 (p0) REVERT: z 77 ASP cc_start: 0.8736 (t0) cc_final: 0.8250 (t0) outliers start: 283 outliers final: 219 residues processed: 1267 average time/residue: 0.5333 time to fit residues: 871.0533 Evaluate side-chains 1263 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 252 poor density : 1011 time to evaluate : 1.638 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 34 THR Chi-restraints excluded: chain 0 residue 46 ASN Chi-restraints excluded: chain 0 residue 49 MET Chi-restraints excluded: chain 1 residue 15 ASP Chi-restraints excluded: chain 1 residue 23 VAL Chi-restraints excluded: chain 1 residue 24 CYS Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 1 residue 78 THR Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 2 residue 15 ASP Chi-restraints excluded: chain 2 residue 24 CYS Chi-restraints excluded: chain 2 residue 49 MET Chi-restraints excluded: chain 2 residue 64 ILE Chi-restraints excluded: chain 3 residue 23 VAL Chi-restraints excluded: chain 3 residue 24 CYS Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 46 ASN Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 3 residue 78 THR Chi-restraints excluded: chain 4 residue 23 VAL Chi-restraints excluded: chain 4 residue 24 CYS Chi-restraints excluded: chain 4 residue 34 THR Chi-restraints excluded: chain 4 residue 49 MET Chi-restraints excluded: chain 4 residue 95 VAL Chi-restraints excluded: chain 5 residue 23 VAL Chi-restraints excluded: chain 5 residue 24 CYS Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 6 residue 24 CYS Chi-restraints excluded: chain 6 residue 34 THR Chi-restraints excluded: chain 6 residue 46 ASN Chi-restraints excluded: chain 6 residue 78 THR Chi-restraints excluded: chain 7 residue 15 ASP Chi-restraints excluded: chain 7 residue 17 ASN Chi-restraints excluded: chain 7 residue 23 VAL Chi-restraints excluded: chain 7 residue 24 CYS Chi-restraints excluded: chain 7 residue 34 THR Chi-restraints excluded: chain 7 residue 46 ASN Chi-restraints excluded: chain 8 residue 12 CYS Chi-restraints excluded: chain 8 residue 15 ASP Chi-restraints excluded: chain 8 residue 24 CYS Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 49 MET Chi-restraints excluded: chain 8 residue 86 SER Chi-restraints excluded: chain 8 residue 95 VAL Chi-restraints excluded: chain 9 residue 12 CYS Chi-restraints excluded: chain 9 residue 15 ASP Chi-restraints excluded: chain 9 residue 23 VAL Chi-restraints excluded: chain 9 residue 24 CYS Chi-restraints excluded: chain 9 residue 34 THR Chi-restraints excluded: chain 9 residue 46 ASN Chi-restraints excluded: chain 9 residue 49 MET Chi-restraints excluded: chain 9 residue 78 THR Chi-restraints excluded: chain AA residue 23 VAL Chi-restraints excluded: chain AA residue 24 CYS Chi-restraints excluded: chain AA residue 34 THR Chi-restraints excluded: chain AA residue 46 ASN Chi-restraints excluded: chain AA residue 68 VAL Chi-restraints excluded: chain AA residue 78 THR Chi-restraints excluded: chain P residue 17 ASN Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 108 THR Chi-restraints excluded: chain P residue 116 THR Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 24 CYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 86 SER Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 24 CYS Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 49 MET Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 46 ASN Chi-restraints excluded: chain T residue 49 MET Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 81 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 46 ASN Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 86 SER Chi-restraints excluded: chain V residue 34 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 95 VAL Chi-restraints excluded: chain W residue 15 ASP Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 34 THR Chi-restraints excluded: chain W residue 49 MET Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain X residue 15 ASP Chi-restraints excluded: chain X residue 23 VAL Chi-restraints excluded: chain X residue 24 CYS Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 116 THR Chi-restraints excluded: chain Y residue 23 VAL Chi-restraints excluded: chain Y residue 24 CYS Chi-restraints excluded: chain Y residue 49 MET Chi-restraints excluded: chain Y residue 78 THR Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 24 CYS Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 46 ASN Chi-restraints excluded: chain Z residue 49 MET Chi-restraints excluded: chain Z residue 78 THR Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 121 LEU Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain b residue 46 ASN Chi-restraints excluded: chain b residue 78 THR Chi-restraints excluded: chain b residue 86 SER Chi-restraints excluded: chain c residue 24 CYS Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 46 ASN Chi-restraints excluded: chain d residue 68 VAL Chi-restraints excluded: chain d residue 78 THR Chi-restraints excluded: chain e residue 24 CYS Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 49 MET Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 24 CYS Chi-restraints excluded: chain f residue 34 THR Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 49 MET Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain g residue 24 CYS Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 46 ASN Chi-restraints excluded: chain g residue 78 THR Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 24 CYS Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 78 THR Chi-restraints excluded: chain i residue 24 CYS Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 49 MET Chi-restraints excluded: chain i residue 78 THR Chi-restraints excluded: chain i residue 95 VAL Chi-restraints excluded: chain j residue 24 CYS Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 49 MET Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 95 VAL Chi-restraints excluded: chain k residue 15 ASP Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 24 CYS Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 78 THR Chi-restraints excluded: chain k residue 86 SER Chi-restraints excluded: chain l residue 15 ASP Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 24 CYS Chi-restraints excluded: chain l residue 46 ASN Chi-restraints excluded: chain l residue 78 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 15 ASP Chi-restraints excluded: chain m residue 23 VAL Chi-restraints excluded: chain m residue 24 CYS Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 46 ASN Chi-restraints excluded: chain m residue 49 MET Chi-restraints excluded: chain m residue 68 VAL Chi-restraints excluded: chain m residue 78 THR Chi-restraints excluded: chain m residue 86 SER Chi-restraints excluded: chain n residue 15 ASP Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 24 CYS Chi-restraints excluded: chain n residue 34 THR Chi-restraints excluded: chain n residue 46 ASN Chi-restraints excluded: chain n residue 49 MET Chi-restraints excluded: chain n residue 68 VAL Chi-restraints excluded: chain n residue 86 SER Chi-restraints excluded: chain o residue 24 CYS Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 49 MET Chi-restraints excluded: chain o residue 78 THR Chi-restraints excluded: chain o residue 81 LEU Chi-restraints excluded: chain o residue 86 SER Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 24 CYS Chi-restraints excluded: chain p residue 34 THR Chi-restraints excluded: chain p residue 78 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 24 CYS Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 78 THR Chi-restraints excluded: chain r residue 24 CYS Chi-restraints excluded: chain r residue 34 THR Chi-restraints excluded: chain r residue 49 MET Chi-restraints excluded: chain r residue 78 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 24 CYS Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 49 MET Chi-restraints excluded: chain s residue 86 SER Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 15 ASP Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 24 CYS Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 46 ASN Chi-restraints excluded: chain t residue 78 THR Chi-restraints excluded: chain u residue 15 ASP Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 24 CYS Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 46 ASN Chi-restraints excluded: chain u residue 78 THR Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 24 CYS Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 46 ASN Chi-restraints excluded: chain v residue 49 MET Chi-restraints excluded: chain v residue 86 SER Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 24 CYS Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 49 MET Chi-restraints excluded: chain w residue 78 THR Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 24 CYS Chi-restraints excluded: chain x residue 34 THR Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain x residue 95 VAL Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 86 SER Chi-restraints excluded: chain y residue 95 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 24 CYS Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 78 THR Chi-restraints excluded: chain z residue 86 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 122 optimal weight: 9.9990 chunk 277 optimal weight: 9.9990 chunk 363 optimal weight: 9.9990 chunk 424 optimal weight: 6.9990 chunk 149 optimal weight: 8.9990 chunk 519 optimal weight: 30.0000 chunk 205 optimal weight: 10.0000 chunk 286 optimal weight: 20.0000 chunk 141 optimal weight: 10.0000 chunk 231 optimal weight: 9.9990 chunk 134 optimal weight: 20.0000 overall best weight: 9.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 46 ASN 0 79 GLN 2 47 GLN 3 47 GLN 4 79 GLN 6 48 ASN 7 47 GLN 7 48 ASN AA 48 ASN P 17 ASN P 48 ASN R 47 GLN S 79 GLN T 79 GLN U 79 GLN V 47 GLN V 48 ASN X 48 ASN X 79 GLN Z 46 ASN ** b 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 46 ASN i 48 ASN l 48 ASN m 46 ASN n 47 GLN n 48 ASN o 79 GLN u 46 ASN v 79 GLN x 79 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2870 r_free = 0.2870 target = 0.064296 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.2563 r_free = 0.2563 target = 0.051395 restraints weight = 104389.253| |-----------------------------------------------------------------------------| r_work (start): 0.2567 rms_B_bonded: 3.75 r_work: 0.2412 rms_B_bonded: 3.68 restraints_weight: 0.5000 r_work (final): 0.2412 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8829 moved from start: 0.3400 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.051 42164 Z= 0.331 Angle : 0.705 12.953 58076 Z= 0.374 Chirality : 0.042 0.143 7151 Planarity : 0.005 0.041 7438 Dihedral : 4.951 50.174 5956 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 6.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.16 % Favored : 93.84 % Rotamer: Outliers : 6.23 % Allowed : 25.99 % Favored : 67.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.30 (0.11), residues: 5375 helix: None (None), residues: 0 sheet: 0.60 (0.10), residues: 2884 loop : -1.17 (0.12), residues: 2491 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.002 ARG t 56 TYR 0.019 0.001 TYR X 109 PHE 0.012 0.002 PHE u 54 TRP 0.004 0.001 TRP l 27 Details of bonding type rmsd covalent geometry : bond 0.00791 (42089) covalent geometry : angle 0.69778 (57926) SS BOND : bond 0.00536 ( 75) SS BOND : angle 2.13605 ( 150) hydrogen bonds : bond 0.04807 ( 2199) hydrogen bonds : angle 6.17765 ( 5877) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1351 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 284 poor density : 1067 time to evaluate : 1.650 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: 0 15 ASP cc_start: 0.9178 (t0) cc_final: 0.8861 (t0) REVERT: 0 46 ASN cc_start: 0.9062 (OUTLIER) cc_final: 0.8621 (m-40) REVERT: 0 49 MET cc_start: 0.8985 (OUTLIER) cc_final: 0.8627 (tpp) REVERT: 0 68 VAL cc_start: 0.9679 (t) cc_final: 0.9328 (p) REVERT: 0 77 ASP cc_start: 0.8716 (t0) cc_final: 0.8011 (t0) REVERT: 1 15 ASP cc_start: 0.9320 (OUTLIER) cc_final: 0.9084 (t70) REVERT: 1 17 ASN cc_start: 0.8654 (p0) cc_final: 0.8385 (p0) REVERT: 1 49 MET cc_start: 0.9302 (tmm) cc_final: 0.8745 (ppp) REVERT: 1 77 ASP cc_start: 0.8711 (t0) cc_final: 0.8234 (t0) REVERT: 2 15 ASP cc_start: 0.9330 (OUTLIER) cc_final: 0.9072 (t70) REVERT: 2 17 ASN cc_start: 0.8739 (p0) cc_final: 0.8478 (p0) REVERT: 2 38 ASN cc_start: 0.8979 (t0) cc_final: 0.8641 (t160) REVERT: 2 49 MET cc_start: 0.8958 (OUTLIER) cc_final: 0.8597 (tpp) REVERT: 2 77 ASP cc_start: 0.8715 (t0) cc_final: 0.8155 (t0) REVERT: 3 38 ASN cc_start: 0.8923 (t0) cc_final: 0.8511 (t160) REVERT: 3 46 ASN cc_start: 0.8941 (OUTLIER) cc_final: 0.8651 (m-40) REVERT: 3 77 ASP cc_start: 0.8617 (t0) cc_final: 0.8012 (t0) REVERT: 4 15 ASP cc_start: 0.9310 (t0) cc_final: 0.9061 (t0) REVERT: 4 38 ASN cc_start: 0.8952 (t0) cc_final: 0.8400 (t0) REVERT: 4 77 ASP cc_start: 0.8733 (t0) cc_final: 0.8054 (t0) REVERT: 5 15 ASP cc_start: 0.9224 (t0) cc_final: 0.9013 (t70) REVERT: 5 17 ASN cc_start: 0.8890 (p0) cc_final: 0.8626 (p0) REVERT: 5 38 ASN cc_start: 0.8915 (t0) cc_final: 0.8220 (t0) REVERT: 5 49 MET cc_start: 0.9274 (tmm) cc_final: 0.8358 (ppp) REVERT: 5 77 ASP cc_start: 0.8584 (t0) cc_final: 0.7885 (t0) REVERT: 6 15 ASP cc_start: 0.9277 (t0) cc_final: 0.8964 (t0) REVERT: 6 38 ASN cc_start: 0.8794 (t0) cc_final: 0.8199 (t0) REVERT: 6 46 ASN cc_start: 0.8831 (OUTLIER) cc_final: 0.8494 (m-40) REVERT: 6 77 ASP cc_start: 0.8547 (t0) cc_final: 0.7794 (t0) REVERT: 7 15 ASP cc_start: 0.9272 (OUTLIER) cc_final: 0.9053 (t70) REVERT: 7 38 ASN cc_start: 0.8938 (t0) cc_final: 0.8124 (t0) REVERT: 7 46 ASN cc_start: 0.9012 (OUTLIER) cc_final: 0.8648 (m-40) REVERT: 7 49 MET cc_start: 0.9225 (tmm) cc_final: 0.8558 (ppp) REVERT: 7 77 ASP cc_start: 0.8592 (t0) cc_final: 0.8195 (t0) REVERT: 8 15 ASP cc_start: 0.9301 (OUTLIER) cc_final: 0.9031 (t0) REVERT: 8 38 ASN cc_start: 0.8930 (t0) cc_final: 0.8398 (t0) REVERT: 8 49 MET cc_start: 0.8963 (OUTLIER) cc_final: 0.8664 (tpp) REVERT: 8 77 ASP cc_start: 0.8736 (t0) cc_final: 0.8244 (t0) REVERT: 9 15 ASP cc_start: 0.9317 (OUTLIER) cc_final: 0.9044 (t70) REVERT: 9 46 ASN cc_start: 0.8868 (OUTLIER) cc_final: 0.8594 (m-40) REVERT: 9 77 ASP cc_start: 0.8690 (t0) cc_final: 0.8153 (t0) REVERT: AA 15 ASP cc_start: 0.9223 (t0) cc_final: 0.8954 (t70) REVERT: AA 46 ASN cc_start: 0.8959 (OUTLIER) cc_final: 0.8521 (m-40) REVERT: AA 77 ASP cc_start: 0.8723 (t0) cc_final: 0.8279 (t0) REVERT: P 19 VAL cc_start: 0.8802 (p) cc_final: 0.8516 (m) REVERT: P 77 ASP cc_start: 0.8701 (t0) cc_final: 0.8178 (t0) REVERT: Q 17 ASN cc_start: 0.8863 (p0) cc_final: 0.8641 (p0) REVERT: Q 49 MET cc_start: 0.9242 (tmm) cc_final: 0.8808 (ppp) REVERT: Q 77 ASP cc_start: 0.8735 (t0) cc_final: 0.8191 (t0) REVERT: R 49 MET cc_start: 0.9236 (tmm) cc_final: 0.8890 (ppp) REVERT: R 77 ASP cc_start: 0.8705 (t0) cc_final: 0.8118 (t0) REVERT: S 15 ASP cc_start: 0.9245 (t0) cc_final: 0.8986 (t0) REVERT: S 17 ASN cc_start: 0.8675 (p0) cc_final: 0.8447 (p0) REVERT: S 48 ASN cc_start: 0.9304 (m-40) cc_final: 0.9047 (m110) REVERT: S 77 ASP cc_start: 0.8623 (t0) cc_final: 0.7935 (t0) REVERT: T 17 ASN cc_start: 0.8747 (p0) cc_final: 0.8432 (p0) REVERT: T 38 ASN cc_start: 0.8878 (t0) cc_final: 0.8331 (t0) REVERT: T 77 ASP cc_start: 0.8690 (t0) cc_final: 0.7714 (t0) REVERT: U 17 ASN cc_start: 0.8829 (p0) cc_final: 0.8593 (p0) REVERT: U 38 ASN cc_start: 0.8879 (t0) cc_final: 0.8402 (t0) REVERT: U 42 ASN cc_start: 0.8858 (p0) cc_final: 0.8481 (p0) REVERT: U 46 ASN cc_start: 0.9052 (OUTLIER) cc_final: 0.8584 (m-40) REVERT: U 77 ASP cc_start: 0.8596 (t0) cc_final: 0.8179 (t0) REVERT: V 15 ASP cc_start: 0.9357 (m-30) cc_final: 0.9131 (t70) REVERT: V 38 ASN cc_start: 0.8847 (t0) cc_final: 0.8324 (t0) REVERT: V 47 GLN cc_start: 0.8960 (tt0) cc_final: 0.8676 (tt0) REVERT: V 48 ASN cc_start: 0.9272 (m-40) cc_final: 0.9070 (m110) REVERT: V 77 ASP cc_start: 0.8622 (t0) cc_final: 0.8150 (t0) REVERT: W 15 ASP cc_start: 0.9309 (OUTLIER) cc_final: 0.9058 (t70) REVERT: W 38 ASN cc_start: 0.8907 (t0) cc_final: 0.8290 (t0) REVERT: W 49 MET cc_start: 0.8873 (OUTLIER) cc_final: 0.8623 (tpp) REVERT: W 77 ASP cc_start: 0.8770 (t0) cc_final: 0.8294 (t0) REVERT: X 15 ASP cc_start: 0.9305 (OUTLIER) cc_final: 0.9061 (t70) REVERT: X 17 ASN cc_start: 0.8669 (p0) cc_final: 0.8398 (p0) REVERT: X 77 ASP cc_start: 0.8728 (t0) cc_final: 0.8217 (t0) REVERT: Y 15 ASP cc_start: 0.9246 (t0) cc_final: 0.8893 (t0) REVERT: Y 17 ASN cc_start: 0.8795 (p0) cc_final: 0.8545 (p0) REVERT: Y 38 ASN cc_start: 0.8962 (t0) cc_final: 0.8676 (t160) REVERT: Y 49 MET cc_start: 0.8862 (OUTLIER) cc_final: 0.8370 (tpp) REVERT: Y 77 ASP cc_start: 0.8809 (t0) cc_final: 0.8200 (t0) REVERT: Z 15 ASP cc_start: 0.9275 (t0) cc_final: 0.8993 (t0) REVERT: Z 17 ASN cc_start: 0.8654 (p0) cc_final: 0.8427 (p0) REVERT: Z 38 ASN cc_start: 0.8926 (t0) cc_final: 0.8563 (t160) REVERT: Z 46 ASN cc_start: 0.8985 (OUTLIER) cc_final: 0.8494 (m-40) REVERT: Z 49 MET cc_start: 0.8985 (OUTLIER) cc_final: 0.8646 (tpp) REVERT: Z 77 ASP cc_start: 0.8752 (t0) cc_final: 0.8127 (t0) REVERT: a 17 ASN cc_start: 0.8913 (p0) cc_final: 0.8641 (p0) REVERT: a 38 ASN cc_start: 0.8892 (t0) cc_final: 0.8397 (t0) REVERT: a 48 ASN cc_start: 0.9119 (m110) cc_final: 0.8899 (m110) REVERT: a 49 MET cc_start: 0.9172 (tmm) cc_final: 0.8789 (ppp) REVERT: a 77 ASP cc_start: 0.8676 (t0) cc_final: 0.7751 (t0) REVERT: b 15 ASP cc_start: 0.9245 (t0) cc_final: 0.9016 (t70) REVERT: b 17 ASN cc_start: 0.8883 (p0) cc_final: 0.8593 (p0) REVERT: b 38 ASN cc_start: 0.8962 (t0) cc_final: 0.8210 (t0) REVERT: b 42 ASN cc_start: 0.8870 (p0) cc_final: 0.8470 (p0) REVERT: b 46 ASN cc_start: 0.9001 (OUTLIER) cc_final: 0.8228 (m-40) REVERT: b 49 MET cc_start: 0.9185 (tmm) cc_final: 0.8371 (ppp) REVERT: b 77 ASP cc_start: 0.8567 (t0) cc_final: 0.8122 (t0) REVERT: c 38 ASN cc_start: 0.8851 (t0) cc_final: 0.8255 (t0) REVERT: c 77 ASP cc_start: 0.8615 (t0) cc_final: 0.8245 (t0) REVERT: d 15 ASP cc_start: 0.9210 (t0) cc_final: 0.8902 (t70) REVERT: d 38 ASN cc_start: 0.8997 (t0) cc_final: 0.8295 (t0) REVERT: d 46 ASN cc_start: 0.9017 (OUTLIER) cc_final: 0.8634 (m-40) REVERT: d 49 MET cc_start: 0.9207 (tmm) cc_final: 0.8462 (ppp) REVERT: d 77 ASP cc_start: 0.8813 (t0) cc_final: 0.8403 (t0) REVERT: e 38 ASN cc_start: 0.8975 (t0) cc_final: 0.8357 (t0) REVERT: e 49 MET cc_start: 0.8840 (OUTLIER) cc_final: 0.8640 (tpp) REVERT: e 77 ASP cc_start: 0.8767 (t0) cc_final: 0.8268 (t0) REVERT: f 15 ASP cc_start: 0.9225 (OUTLIER) cc_final: 0.9000 (t0) REVERT: f 77 ASP cc_start: 0.8772 (t0) cc_final: 0.8215 (t0) REVERT: g 15 ASP cc_start: 0.9257 (t0) cc_final: 0.9026 (t0) REVERT: g 17 ASN cc_start: 0.8860 (p0) cc_final: 0.8650 (p0) REVERT: g 46 ASN cc_start: 0.9176 (OUTLIER) cc_final: 0.8723 (m-40) REVERT: g 49 MET cc_start: 0.9148 (tmm) cc_final: 0.8695 (ppp) REVERT: g 77 ASP cc_start: 0.8697 (t0) cc_final: 0.8060 (t0) REVERT: h 46 ASN cc_start: 0.8843 (OUTLIER) cc_final: 0.8416 (m-40) REVERT: h 49 MET cc_start: 0.9227 (tmm) cc_final: 0.8911 (ppp) REVERT: h 77 ASP cc_start: 0.8688 (t0) cc_final: 0.7785 (t0) REVERT: i 15 ASP cc_start: 0.9268 (t0) cc_final: 0.9034 (t0) REVERT: i 17 ASN cc_start: 0.8613 (p0) cc_final: 0.8322 (p0) REVERT: i 42 ASN cc_start: 0.8809 (p0) cc_final: 0.8383 (p0) REVERT: i 49 MET cc_start: 0.9001 (OUTLIER) cc_final: 0.8538 (tpp) REVERT: i 50 ILE cc_start: 0.9218 (tt) cc_final: 0.8753 (tt) REVERT: i 77 ASP cc_start: 0.8699 (t0) cc_final: 0.7715 (t0) REVERT: j 38 ASN cc_start: 0.8926 (t0) cc_final: 0.8406 (t0) REVERT: j 42 ASN cc_start: 0.8820 (p0) cc_final: 0.8478 (p0) REVERT: j 49 MET cc_start: 0.8894 (OUTLIER) cc_final: 0.8605 (tpp) REVERT: j 77 ASP cc_start: 0.8825 (t0) cc_final: 0.8424 (t0) REVERT: k 38 ASN cc_start: 0.8941 (t0) cc_final: 0.8514 (t160) REVERT: k 42 ASN cc_start: 0.8907 (p0) cc_final: 0.8647 (p0) REVERT: k 49 MET cc_start: 0.9353 (tmm) cc_final: 0.8551 (ppp) REVERT: k 77 ASP cc_start: 0.8780 (t0) cc_final: 0.8358 (t0) REVERT: l 15 ASP cc_start: 0.9154 (OUTLIER) cc_final: 0.8923 (t70) REVERT: l 38 ASN cc_start: 0.8887 (t0) cc_final: 0.8282 (t0) REVERT: l 46 ASN cc_start: 0.8870 (OUTLIER) cc_final: 0.8472 (m-40) REVERT: l 49 MET cc_start: 0.9251 (tmm) cc_final: 0.8677 (ppp) REVERT: l 77 ASP cc_start: 0.8745 (t0) cc_final: 0.8310 (t0) REVERT: m 17 ASN cc_start: 0.8730 (p0) cc_final: 0.8501 (p0) REVERT: m 38 ASN cc_start: 0.8986 (t0) cc_final: 0.8313 (t0) REVERT: m 77 ASP cc_start: 0.8766 (t0) cc_final: 0.8275 (t0) REVERT: n 15 ASP cc_start: 0.9214 (OUTLIER) cc_final: 0.8998 (t70) REVERT: n 46 ASN cc_start: 0.9111 (OUTLIER) cc_final: 0.8745 (m-40) REVERT: n 77 ASP cc_start: 0.8657 (t0) cc_final: 0.8077 (t0) REVERT: o 38 ASN cc_start: 0.8930 (t0) cc_final: 0.8404 (t0) REVERT: o 49 MET cc_start: 0.8884 (OUTLIER) cc_final: 0.8555 (tpp) REVERT: o 50 ILE cc_start: 0.9257 (tt) cc_final: 0.8791 (tt) REVERT: o 77 ASP cc_start: 0.8724 (t0) cc_final: 0.8034 (t0) REVERT: p 38 ASN cc_start: 0.8966 (t0) cc_final: 0.8190 (t0) REVERT: p 49 MET cc_start: 0.9143 (tmm) cc_final: 0.8783 (ppp) REVERT: p 77 ASP cc_start: 0.8598 (t0) cc_final: 0.7922 (t0) REVERT: q 38 ASN cc_start: 0.8882 (t0) cc_final: 0.8154 (t0) REVERT: q 49 MET cc_start: 0.9236 (tmm) cc_final: 0.9003 (ppp) REVERT: q 77 ASP cc_start: 0.8626 (t0) cc_final: 0.7951 (t0) REVERT: r 38 ASN cc_start: 0.8963 (t0) cc_final: 0.8597 (t0) REVERT: r 42 ASN cc_start: 0.8881 (p0) cc_final: 0.8389 (p0) REVERT: r 46 ASN cc_start: 0.8839 (OUTLIER) cc_final: 0.8581 (m-40) REVERT: r 77 ASP cc_start: 0.8737 (t0) cc_final: 0.8267 (t0) REVERT: s 38 ASN cc_start: 0.8937 (t0) cc_final: 0.8288 (t0) REVERT: s 77 ASP cc_start: 0.8782 (t0) cc_final: 0.8333 (t0) REVERT: t 15 ASP cc_start: 0.9291 (OUTLIER) cc_final: 0.9037 (t0) REVERT: t 17 ASN cc_start: 0.8744 (p0) cc_final: 0.8516 (p0) REVERT: t 38 ASN cc_start: 0.8917 (t0) cc_final: 0.8277 (t0) REVERT: t 46 ASN cc_start: 0.9114 (OUTLIER) cc_final: 0.8559 (m-40) REVERT: t 49 MET cc_start: 0.9093 (tmm) cc_final: 0.8511 (ppp) REVERT: t 77 ASP cc_start: 0.8718 (t0) cc_final: 0.8233 (t0) REVERT: u 15 ASP cc_start: 0.9330 (OUTLIER) cc_final: 0.9077 (t0) REVERT: u 17 ASN cc_start: 0.8642 (p0) cc_final: 0.8393 (p0) REVERT: u 46 ASN cc_start: 0.8946 (OUTLIER) cc_final: 0.8560 (m-40) REVERT: u 47 GLN cc_start: 0.9078 (tt0) cc_final: 0.8708 (tt0) REVERT: u 49 MET cc_start: 0.9140 (tmm) cc_final: 0.8691 (ppp) REVERT: u 77 ASP cc_start: 0.8710 (t0) cc_final: 0.8168 (t0) REVERT: v 15 ASP cc_start: 0.9322 (t0) cc_final: 0.9044 (t0) REVERT: v 47 GLN cc_start: 0.9142 (tt0) cc_final: 0.8802 (tt0) REVERT: v 48 ASN cc_start: 0.9320 (m-40) cc_final: 0.9061 (m110) REVERT: v 77 ASP cc_start: 0.8668 (t0) cc_final: 0.8031 (t0) REVERT: w 17 ASN cc_start: 0.8799 (p0) cc_final: 0.8530 (p0) REVERT: w 38 ASN cc_start: 0.8911 (t0) cc_final: 0.8334 (t0) REVERT: w 77 ASP cc_start: 0.8671 (t0) cc_final: 0.7714 (t0) REVERT: x 38 ASN cc_start: 0.8860 (t0) cc_final: 0.8293 (t0) REVERT: x 42 ASN cc_start: 0.8868 (p0) cc_final: 0.8507 (p0) REVERT: x 47 GLN cc_start: 0.8981 (tt0) cc_final: 0.8739 (tt0) REVERT: x 48 ASN cc_start: 0.9312 (m110) cc_final: 0.9092 (m110) REVERT: x 77 ASP cc_start: 0.8731 (t0) cc_final: 0.8362 (t0) REVERT: y 15 ASP cc_start: 0.9289 (t0) cc_final: 0.9033 (t70) REVERT: y 38 ASN cc_start: 0.9006 (t0) cc_final: 0.8656 (t160) REVERT: y 47 GLN cc_start: 0.8972 (tt0) cc_final: 0.8587 (tt0) REVERT: y 48 ASN cc_start: 0.9299 (m-40) cc_final: 0.9026 (m110) REVERT: y 77 ASP cc_start: 0.8681 (t0) cc_final: 0.8252 (t0) REVERT: z 38 ASN cc_start: 0.8867 (t0) cc_final: 0.8189 (t0) REVERT: z 77 ASP cc_start: 0.8679 (t0) cc_final: 0.8231 (t0) outliers start: 284 outliers final: 213 residues processed: 1282 average time/residue: 0.5277 time to fit residues: 877.9679 Evaluate side-chains 1270 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 252 poor density : 1018 time to evaluate : 1.512 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 34 THR Chi-restraints excluded: chain 0 residue 46 ASN Chi-restraints excluded: chain 0 residue 49 MET Chi-restraints excluded: chain 1 residue 15 ASP Chi-restraints excluded: chain 1 residue 23 VAL Chi-restraints excluded: chain 1 residue 24 CYS Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 1 residue 78 THR Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 2 residue 12 CYS Chi-restraints excluded: chain 2 residue 15 ASP Chi-restraints excluded: chain 2 residue 24 CYS Chi-restraints excluded: chain 2 residue 34 THR Chi-restraints excluded: chain 2 residue 49 MET Chi-restraints excluded: chain 2 residue 64 ILE Chi-restraints excluded: chain 3 residue 23 VAL Chi-restraints excluded: chain 3 residue 24 CYS Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 46 ASN Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 3 residue 78 THR Chi-restraints excluded: chain 4 residue 23 VAL Chi-restraints excluded: chain 4 residue 24 CYS Chi-restraints excluded: chain 4 residue 34 THR Chi-restraints excluded: chain 4 residue 95 VAL Chi-restraints excluded: chain 5 residue 23 VAL Chi-restraints excluded: chain 5 residue 24 CYS Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 86 SER Chi-restraints excluded: chain 6 residue 24 CYS Chi-restraints excluded: chain 6 residue 34 THR Chi-restraints excluded: chain 6 residue 46 ASN Chi-restraints excluded: chain 6 residue 78 THR Chi-restraints excluded: chain 6 residue 116 THR Chi-restraints excluded: chain 7 residue 15 ASP Chi-restraints excluded: chain 7 residue 23 VAL Chi-restraints excluded: chain 7 residue 24 CYS Chi-restraints excluded: chain 7 residue 34 THR Chi-restraints excluded: chain 7 residue 46 ASN Chi-restraints excluded: chain 8 residue 12 CYS Chi-restraints excluded: chain 8 residue 15 ASP Chi-restraints excluded: chain 8 residue 24 CYS Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 49 MET Chi-restraints excluded: chain 8 residue 86 SER Chi-restraints excluded: chain 8 residue 95 VAL Chi-restraints excluded: chain 9 residue 12 CYS Chi-restraints excluded: chain 9 residue 15 ASP Chi-restraints excluded: chain 9 residue 23 VAL Chi-restraints excluded: chain 9 residue 24 CYS Chi-restraints excluded: chain 9 residue 34 THR Chi-restraints excluded: chain 9 residue 46 ASN Chi-restraints excluded: chain 9 residue 49 MET Chi-restraints excluded: chain 9 residue 78 THR Chi-restraints excluded: chain 9 residue 105 THR Chi-restraints excluded: chain AA residue 23 VAL Chi-restraints excluded: chain AA residue 24 CYS Chi-restraints excluded: chain AA residue 34 THR Chi-restraints excluded: chain AA residue 46 ASN Chi-restraints excluded: chain AA residue 68 VAL Chi-restraints excluded: chain AA residue 78 THR Chi-restraints excluded: chain P residue 17 ASN Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 24 CYS Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 108 THR Chi-restraints excluded: chain P residue 116 THR Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 24 CYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 86 SER Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 24 CYS Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 49 MET Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 81 LEU Chi-restraints excluded: chain T residue 116 THR Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 46 ASN Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 116 THR Chi-restraints excluded: chain V residue 34 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 95 VAL Chi-restraints excluded: chain V residue 116 THR Chi-restraints excluded: chain W residue 15 ASP Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 34 THR Chi-restraints excluded: chain W residue 49 MET Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain W residue 116 THR Chi-restraints excluded: chain X residue 15 ASP Chi-restraints excluded: chain X residue 23 VAL Chi-restraints excluded: chain X residue 24 CYS Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 116 THR Chi-restraints excluded: chain Y residue 23 VAL Chi-restraints excluded: chain Y residue 24 CYS Chi-restraints excluded: chain Y residue 49 MET Chi-restraints excluded: chain Y residue 78 THR Chi-restraints excluded: chain Y residue 116 THR Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 24 CYS Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 46 ASN Chi-restraints excluded: chain Z residue 49 MET Chi-restraints excluded: chain Z residue 78 THR Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 92 ARG Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 121 LEU Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain b residue 46 ASN Chi-restraints excluded: chain b residue 86 SER Chi-restraints excluded: chain c residue 24 CYS Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 46 ASN Chi-restraints excluded: chain d residue 68 VAL Chi-restraints excluded: chain d residue 78 THR Chi-restraints excluded: chain e residue 24 CYS Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain e residue 49 MET Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 24 CYS Chi-restraints excluded: chain f residue 34 THR Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 49 MET Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain g residue 24 CYS Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 46 ASN Chi-restraints excluded: chain g residue 78 THR Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 24 CYS Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 78 THR Chi-restraints excluded: chain i residue 24 CYS Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 49 MET Chi-restraints excluded: chain i residue 78 THR Chi-restraints excluded: chain i residue 95 VAL Chi-restraints excluded: chain j residue 24 CYS Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 49 MET Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 95 VAL Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 24 CYS Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 78 THR Chi-restraints excluded: chain l residue 15 ASP Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 24 CYS Chi-restraints excluded: chain l residue 46 ASN Chi-restraints excluded: chain l residue 78 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 23 VAL Chi-restraints excluded: chain m residue 24 CYS Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 46 ASN Chi-restraints excluded: chain m residue 49 MET Chi-restraints excluded: chain m residue 68 VAL Chi-restraints excluded: chain m residue 78 THR Chi-restraints excluded: chain n residue 15 ASP Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 24 CYS Chi-restraints excluded: chain n residue 34 THR Chi-restraints excluded: chain n residue 46 ASN Chi-restraints excluded: chain n residue 49 MET Chi-restraints excluded: chain n residue 68 VAL Chi-restraints excluded: chain n residue 86 SER Chi-restraints excluded: chain o residue 24 CYS Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 49 MET Chi-restraints excluded: chain o residue 78 THR Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 24 CYS Chi-restraints excluded: chain p residue 34 THR Chi-restraints excluded: chain p residue 78 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 24 CYS Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 78 THR Chi-restraints excluded: chain r residue 24 CYS Chi-restraints excluded: chain r residue 34 THR Chi-restraints excluded: chain r residue 46 ASN Chi-restraints excluded: chain r residue 49 MET Chi-restraints excluded: chain r residue 78 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 24 CYS Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 49 MET Chi-restraints excluded: chain s residue 86 SER Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 15 ASP Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 24 CYS Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 46 ASN Chi-restraints excluded: chain t residue 78 THR Chi-restraints excluded: chain u residue 15 ASP Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 24 CYS Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 46 ASN Chi-restraints excluded: chain u residue 78 THR Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 24 CYS Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 49 MET Chi-restraints excluded: chain v residue 86 SER Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 24 CYS Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 49 MET Chi-restraints excluded: chain w residue 78 THR Chi-restraints excluded: chain w residue 81 LEU Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 24 CYS Chi-restraints excluded: chain x residue 34 THR Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 86 SER Chi-restraints excluded: chain x residue 95 VAL Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 86 SER Chi-restraints excluded: chain y residue 95 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 24 CYS Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 78 THR Chi-restraints excluded: chain z residue 86 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 262 optimal weight: 6.9990 chunk 467 optimal weight: 7.9990 chunk 180 optimal weight: 6.9990 chunk 362 optimal weight: 10.0000 chunk 242 optimal weight: 4.9990 chunk 307 optimal weight: 8.9990 chunk 489 optimal weight: 2.9990 chunk 222 optimal weight: 20.0000 chunk 330 optimal weight: 0.7980 chunk 520 optimal weight: 0.7980 chunk 56 optimal weight: 6.9990 overall best weight: 3.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 47 GLN 3 46 ASN 3 47 GLN 3 48 ASN 4 48 ASN AA 46 ASN AA 48 ASN R 47 GLN S 79 GLN T 47 GLN T 79 GLN U 79 GLN X 79 GLN ** Z 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 48 ASN d 46 ASN e 20 GLN i 48 ASN j 47 GLN k 47 GLN l 48 ASN m 20 GLN n 46 ASN n 48 ASN w 79 GLN x 79 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2919 r_free = 0.2919 target = 0.066442 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.2621 r_free = 0.2621 target = 0.053629 restraints weight = 102758.213| |-----------------------------------------------------------------------------| r_work (start): 0.2632 rms_B_bonded: 3.72 r_work: 0.2481 rms_B_bonded: 3.72 restraints_weight: 0.5000 r_work (final): 0.2481 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8790 moved from start: 0.3460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 42164 Z= 0.156 Angle : 0.666 14.966 58076 Z= 0.350 Chirality : 0.041 0.161 7151 Planarity : 0.006 0.042 7438 Dihedral : 4.719 49.103 5956 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.05 % Favored : 93.95 % Rotamer: Outliers : 5.51 % Allowed : 27.37 % Favored : 67.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.11 (0.12), residues: 5375 helix: None (None), residues: 0 sheet: 0.81 (0.10), residues: 2836 loop : -1.14 (0.12), residues: 2539 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.002 ARG n 56 TYR 0.016 0.001 TYR t 119 PHE 0.009 0.001 PHE u 54 TRP 0.003 0.001 TRP 9 27 Details of bonding type rmsd covalent geometry : bond 0.00372 (42089) covalent geometry : angle 0.66106 (57926) SS BOND : bond 0.00418 ( 75) SS BOND : angle 1.73115 ( 150) hydrogen bonds : bond 0.04033 ( 2199) hydrogen bonds : angle 5.97968 ( 5877) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1372 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 251 poor density : 1121 time to evaluate : 1.145 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: 0 38 ASN cc_start: 0.8853 (t0) cc_final: 0.8393 (t0) REVERT: 0 46 ASN cc_start: 0.9117 (OUTLIER) cc_final: 0.8598 (m-40) REVERT: 0 49 MET cc_start: 0.8805 (OUTLIER) cc_final: 0.8413 (tpp) REVERT: 0 68 VAL cc_start: 0.9650 (t) cc_final: 0.9350 (p) REVERT: 0 77 ASP cc_start: 0.8720 (t0) cc_final: 0.8039 (t0) REVERT: 1 15 ASP cc_start: 0.9307 (OUTLIER) cc_final: 0.9063 (t70) REVERT: 1 17 ASN cc_start: 0.8563 (p0) cc_final: 0.8298 (p0) REVERT: 1 49 MET cc_start: 0.9313 (tmm) cc_final: 0.8839 (ppp) REVERT: 1 77 ASP cc_start: 0.8686 (t0) cc_final: 0.8153 (t0) REVERT: 2 15 ASP cc_start: 0.9314 (OUTLIER) cc_final: 0.9094 (t0) REVERT: 2 17 ASN cc_start: 0.8675 (p0) cc_final: 0.8396 (p0) REVERT: 2 38 ASN cc_start: 0.8953 (t0) cc_final: 0.8381 (t0) REVERT: 2 49 MET cc_start: 0.8840 (OUTLIER) cc_final: 0.8528 (tpp) REVERT: 2 77 ASP cc_start: 0.8664 (t0) cc_final: 0.8065 (t0) REVERT: 3 38 ASN cc_start: 0.8808 (t0) cc_final: 0.8308 (t0) REVERT: 3 46 ASN cc_start: 0.8909 (OUTLIER) cc_final: 0.8576 (m-40) REVERT: 3 77 ASP cc_start: 0.8647 (t0) cc_final: 0.8009 (t0) REVERT: 4 15 ASP cc_start: 0.9295 (t0) cc_final: 0.9049 (t0) REVERT: 4 38 ASN cc_start: 0.8888 (t0) cc_final: 0.8325 (t0) REVERT: 4 77 ASP cc_start: 0.8656 (t0) cc_final: 0.7981 (t0) REVERT: 5 15 ASP cc_start: 0.9221 (t0) cc_final: 0.9009 (t70) REVERT: 5 17 ASN cc_start: 0.8861 (p0) cc_final: 0.8634 (p0) REVERT: 5 38 ASN cc_start: 0.8828 (t0) cc_final: 0.8158 (t0) REVERT: 5 49 MET cc_start: 0.9255 (tmm) cc_final: 0.8443 (ppp) REVERT: 5 77 ASP cc_start: 0.8583 (t0) cc_final: 0.7854 (t0) REVERT: 6 38 ASN cc_start: 0.8766 (t0) cc_final: 0.8206 (t0) REVERT: 6 46 ASN cc_start: 0.8749 (OUTLIER) cc_final: 0.8338 (m-40) REVERT: 6 77 ASP cc_start: 0.8615 (t0) cc_final: 0.7829 (t0) REVERT: 7 21 ASP cc_start: 0.8748 (m-30) cc_final: 0.8516 (m-30) REVERT: 7 38 ASN cc_start: 0.8857 (t0) cc_final: 0.8044 (t0) REVERT: 7 46 ASN cc_start: 0.8941 (OUTLIER) cc_final: 0.8562 (m-40) REVERT: 7 49 MET cc_start: 0.9217 (tmm) cc_final: 0.8690 (ppp) REVERT: 7 77 ASP cc_start: 0.8601 (t0) cc_final: 0.8167 (t0) REVERT: 8 15 ASP cc_start: 0.9269 (OUTLIER) cc_final: 0.9063 (t0) REVERT: 8 38 ASN cc_start: 0.8832 (t0) cc_final: 0.8282 (t0) REVERT: 8 49 MET cc_start: 0.8867 (OUTLIER) cc_final: 0.8609 (tpp) REVERT: 8 77 ASP cc_start: 0.8722 (t0) cc_final: 0.8159 (t0) REVERT: 9 15 ASP cc_start: 0.9326 (OUTLIER) cc_final: 0.9056 (t0) REVERT: 9 38 ASN cc_start: 0.8871 (t0) cc_final: 0.8229 (t0) REVERT: 9 46 ASN cc_start: 0.8848 (OUTLIER) cc_final: 0.8544 (m-40) REVERT: 9 77 ASP cc_start: 0.8755 (t0) cc_final: 0.8227 (t0) REVERT: AA 15 ASP cc_start: 0.9237 (t0) cc_final: 0.8966 (t70) REVERT: AA 21 ASP cc_start: 0.8661 (m-30) cc_final: 0.8424 (m-30) REVERT: AA 38 ASN cc_start: 0.8885 (t0) cc_final: 0.8109 (t0) REVERT: AA 46 ASN cc_start: 0.8901 (OUTLIER) cc_final: 0.8472 (m-40) REVERT: AA 48 ASN cc_start: 0.9428 (m-40) cc_final: 0.9147 (m110) REVERT: AA 77 ASP cc_start: 0.8713 (t0) cc_final: 0.8243 (t0) REVERT: P 19 VAL cc_start: 0.8765 (OUTLIER) cc_final: 0.8498 (m) REVERT: P 38 ASN cc_start: 0.8771 (t0) cc_final: 0.8361 (t160) REVERT: P 77 ASP cc_start: 0.8715 (t0) cc_final: 0.8148 (t0) REVERT: Q 38 ASN cc_start: 0.8941 (t0) cc_final: 0.8493 (t160) REVERT: Q 49 MET cc_start: 0.9234 (OUTLIER) cc_final: 0.8845 (ppp) REVERT: Q 77 ASP cc_start: 0.8726 (t0) cc_final: 0.8157 (t0) REVERT: R 47 GLN cc_start: 0.9047 (tt0) cc_final: 0.8503 (tt0) REVERT: R 49 MET cc_start: 0.9232 (tmm) cc_final: 0.8924 (ppp) REVERT: R 77 ASP cc_start: 0.8681 (t0) cc_final: 0.8032 (t0) REVERT: S 17 ASN cc_start: 0.8572 (p0) cc_final: 0.8301 (p0) REVERT: S 47 GLN cc_start: 0.8829 (tt0) cc_final: 0.8573 (tt0) REVERT: S 48 ASN cc_start: 0.9206 (m-40) cc_final: 0.8925 (m110) REVERT: S 77 ASP cc_start: 0.8684 (t0) cc_final: 0.7957 (t0) REVERT: T 17 ASN cc_start: 0.8735 (p0) cc_final: 0.8482 (p0) REVERT: T 38 ASN cc_start: 0.8862 (t0) cc_final: 0.8225 (t0) REVERT: T 77 ASP cc_start: 0.8652 (t0) cc_final: 0.7895 (t0) REVERT: U 38 ASN cc_start: 0.8870 (t0) cc_final: 0.8387 (t0) REVERT: U 46 ASN cc_start: 0.8817 (OUTLIER) cc_final: 0.8307 (m-40) REVERT: U 66 LEU cc_start: 0.9365 (tp) cc_final: 0.9148 (tp) REVERT: U 77 ASP cc_start: 0.8555 (t0) cc_final: 0.7823 (t0) REVERT: V 15 ASP cc_start: 0.9369 (m-30) cc_final: 0.9142 (t70) REVERT: V 38 ASN cc_start: 0.8829 (t0) cc_final: 0.8292 (t0) REVERT: V 47 GLN cc_start: 0.8879 (tt0) cc_final: 0.8595 (tt0) REVERT: V 48 ASN cc_start: 0.9207 (m-40) cc_final: 0.8985 (m110) REVERT: V 77 ASP cc_start: 0.8645 (t0) cc_final: 0.8155 (t0) REVERT: W 15 ASP cc_start: 0.9323 (OUTLIER) cc_final: 0.9104 (t70) REVERT: W 38 ASN cc_start: 0.8859 (t0) cc_final: 0.8241 (t0) REVERT: W 49 MET cc_start: 0.8793 (OUTLIER) cc_final: 0.8547 (tpp) REVERT: W 77 ASP cc_start: 0.8676 (t0) cc_final: 0.8160 (t0) REVERT: X 15 ASP cc_start: 0.9295 (OUTLIER) cc_final: 0.9041 (t70) REVERT: X 17 ASN cc_start: 0.8608 (p0) cc_final: 0.8326 (p0) REVERT: X 77 ASP cc_start: 0.8697 (t0) cc_final: 0.8102 (t0) REVERT: Y 15 ASP cc_start: 0.9243 (t0) cc_final: 0.8882 (t0) REVERT: Y 17 ASN cc_start: 0.8772 (p0) cc_final: 0.8523 (p0) REVERT: Y 38 ASN cc_start: 0.8920 (t0) cc_final: 0.8611 (t160) REVERT: Y 49 MET cc_start: 0.8735 (OUTLIER) cc_final: 0.8294 (tpp) REVERT: Y 77 ASP cc_start: 0.8781 (t0) cc_final: 0.8131 (t0) REVERT: Z 15 ASP cc_start: 0.9278 (t0) cc_final: 0.9007 (t0) REVERT: Z 17 ASN cc_start: 0.8631 (p0) cc_final: 0.8389 (p0) REVERT: Z 38 ASN cc_start: 0.8896 (t0) cc_final: 0.8527 (t160) REVERT: Z 46 ASN cc_start: 0.9018 (OUTLIER) cc_final: 0.8474 (m-40) REVERT: Z 49 MET cc_start: 0.8825 (OUTLIER) cc_final: 0.8515 (tpp) REVERT: Z 77 ASP cc_start: 0.8758 (t0) cc_final: 0.8104 (t0) REVERT: a 17 ASN cc_start: 0.8881 (p0) cc_final: 0.8664 (p0) REVERT: a 38 ASN cc_start: 0.8857 (t0) cc_final: 0.8353 (t0) REVERT: a 49 MET cc_start: 0.9139 (tmm) cc_final: 0.8375 (ppp) REVERT: a 77 ASP cc_start: 0.8650 (t0) cc_final: 0.7955 (t0) REVERT: b 15 ASP cc_start: 0.9272 (t0) cc_final: 0.9043 (t70) REVERT: b 17 ASN cc_start: 0.8881 (p0) cc_final: 0.8590 (p0) REVERT: b 38 ASN cc_start: 0.8887 (t0) cc_final: 0.8140 (t0) REVERT: b 46 ASN cc_start: 0.8894 (OUTLIER) cc_final: 0.8004 (m-40) REVERT: b 49 MET cc_start: 0.9158 (tmm) cc_final: 0.8440 (ppp) REVERT: b 77 ASP cc_start: 0.8565 (t0) cc_final: 0.7787 (t0) REVERT: c 38 ASN cc_start: 0.8856 (t0) cc_final: 0.8271 (t0) REVERT: c 77 ASP cc_start: 0.8632 (t0) cc_final: 0.8234 (t0) REVERT: d 15 ASP cc_start: 0.9188 (t0) cc_final: 0.8885 (t70) REVERT: d 38 ASN cc_start: 0.8960 (t0) cc_final: 0.8274 (t0) REVERT: d 46 ASN cc_start: 0.8878 (OUTLIER) cc_final: 0.8494 (m-40) REVERT: d 49 MET cc_start: 0.9205 (tmm) cc_final: 0.8545 (ppp) REVERT: d 77 ASP cc_start: 0.8782 (t0) cc_final: 0.8341 (t0) REVERT: e 38 ASN cc_start: 0.8890 (t0) cc_final: 0.8265 (t0) REVERT: e 77 ASP cc_start: 0.8760 (t0) cc_final: 0.8239 (t0) REVERT: f 15 ASP cc_start: 0.9282 (OUTLIER) cc_final: 0.9028 (t0) REVERT: f 38 ASN cc_start: 0.8850 (t0) cc_final: 0.8274 (t0) REVERT: f 77 ASP cc_start: 0.8779 (t0) cc_final: 0.8152 (t0) REVERT: g 15 ASP cc_start: 0.9261 (t0) cc_final: 0.9004 (t0) REVERT: g 17 ASN cc_start: 0.8861 (p0) cc_final: 0.8632 (p0) REVERT: g 46 ASN cc_start: 0.9286 (OUTLIER) cc_final: 0.8766 (m-40) REVERT: g 49 MET cc_start: 0.9120 (tmm) cc_final: 0.8761 (ppp) REVERT: g 77 ASP cc_start: 0.8718 (t0) cc_final: 0.8011 (t0) REVERT: h 21 ASP cc_start: 0.8691 (m-30) cc_final: 0.8460 (m-30) REVERT: h 38 ASN cc_start: 0.8921 (t0) cc_final: 0.8187 (t0) REVERT: h 46 ASN cc_start: 0.8699 (OUTLIER) cc_final: 0.8234 (m-40) REVERT: h 49 MET cc_start: 0.9250 (tmm) cc_final: 0.8998 (ppp) REVERT: h 77 ASP cc_start: 0.8698 (t0) cc_final: 0.7738 (t0) REVERT: i 15 ASP cc_start: 0.9270 (t0) cc_final: 0.9043 (t0) REVERT: i 17 ASN cc_start: 0.8530 (p0) cc_final: 0.8235 (p0) REVERT: i 38 ASN cc_start: 0.8780 (t0) cc_final: 0.8067 (t0) REVERT: i 42 ASN cc_start: 0.8545 (p0) cc_final: 0.8174 (p0) REVERT: i 49 MET cc_start: 0.8881 (OUTLIER) cc_final: 0.8441 (tpp) REVERT: i 50 ILE cc_start: 0.9166 (tt) cc_final: 0.8655 (tt) REVERT: i 77 ASP cc_start: 0.8765 (t0) cc_final: 0.7833 (t0) REVERT: j 38 ASN cc_start: 0.8868 (t0) cc_final: 0.8343 (t0) REVERT: j 42 ASN cc_start: 0.8613 (p0) cc_final: 0.8235 (p0) REVERT: j 49 MET cc_start: 0.8786 (OUTLIER) cc_final: 0.8517 (tpp) REVERT: j 77 ASP cc_start: 0.8725 (t0) cc_final: 0.8261 (t0) REVERT: k 38 ASN cc_start: 0.8860 (t0) cc_final: 0.8458 (t160) REVERT: k 42 ASN cc_start: 0.8682 (p0) cc_final: 0.8388 (p0) REVERT: k 49 MET cc_start: 0.9402 (tmm) cc_final: 0.8749 (ppp) REVERT: k 77 ASP cc_start: 0.8758 (t0) cc_final: 0.8289 (t0) REVERT: k 118 ARG cc_start: 0.9277 (mtp85) cc_final: 0.9062 (mtt-85) REVERT: l 15 ASP cc_start: 0.9176 (OUTLIER) cc_final: 0.8970 (t0) REVERT: l 38 ASN cc_start: 0.8908 (t0) cc_final: 0.8328 (t0) REVERT: l 46 ASN cc_start: 0.8775 (OUTLIER) cc_final: 0.8229 (m-40) REVERT: l 49 MET cc_start: 0.9236 (tmm) cc_final: 0.8707 (ppp) REVERT: l 77 ASP cc_start: 0.8824 (t0) cc_final: 0.8345 (t0) REVERT: m 38 ASN cc_start: 0.8909 (t0) cc_final: 0.8193 (t0) REVERT: m 77 ASP cc_start: 0.8752 (t0) cc_final: 0.8267 (t0) REVERT: n 46 ASN cc_start: 0.8950 (OUTLIER) cc_final: 0.8493 (m-40) REVERT: n 77 ASP cc_start: 0.8594 (t0) cc_final: 0.8023 (t0) REVERT: o 38 ASN cc_start: 0.8925 (t0) cc_final: 0.8400 (t0) REVERT: o 49 MET cc_start: 0.8799 (OUTLIER) cc_final: 0.8488 (tpp) REVERT: o 50 ILE cc_start: 0.9191 (tt) cc_final: 0.8687 (tt) REVERT: o 77 ASP cc_start: 0.8735 (t0) cc_final: 0.8026 (t0) REVERT: p 38 ASN cc_start: 0.8919 (t0) cc_final: 0.8106 (t0) REVERT: p 49 MET cc_start: 0.9131 (tmm) cc_final: 0.8850 (ppp) REVERT: p 77 ASP cc_start: 0.8595 (t0) cc_final: 0.7909 (t0) REVERT: q 38 ASN cc_start: 0.8763 (t0) cc_final: 0.8009 (t0) REVERT: q 49 MET cc_start: 0.9244 (tmm) cc_final: 0.8596 (ppp) REVERT: q 77 ASP cc_start: 0.8633 (t0) cc_final: 0.7945 (t0) REVERT: r 38 ASN cc_start: 0.8932 (t0) cc_final: 0.8549 (t0) REVERT: r 42 ASN cc_start: 0.8690 (p0) cc_final: 0.8162 (p0) REVERT: r 46 ASN cc_start: 0.8757 (OUTLIER) cc_final: 0.8502 (m-40) REVERT: r 77 ASP cc_start: 0.8755 (t0) cc_final: 0.8261 (t0) REVERT: s 38 ASN cc_start: 0.8863 (t0) cc_final: 0.8242 (t0) REVERT: s 77 ASP cc_start: 0.8785 (t0) cc_final: 0.8292 (t0) REVERT: t 15 ASP cc_start: 0.9242 (OUTLIER) cc_final: 0.8980 (t0) REVERT: t 17 ASN cc_start: 0.8657 (p0) cc_final: 0.8421 (p0) REVERT: t 38 ASN cc_start: 0.8812 (t0) cc_final: 0.8199 (t0) REVERT: t 46 ASN cc_start: 0.9030 (OUTLIER) cc_final: 0.8500 (m-40) REVERT: t 49 MET cc_start: 0.9062 (tmm) cc_final: 0.8551 (ppp) REVERT: t 77 ASP cc_start: 0.8734 (t0) cc_final: 0.8181 (t0) REVERT: u 15 ASP cc_start: 0.9323 (OUTLIER) cc_final: 0.9056 (t0) REVERT: u 17 ASN cc_start: 0.8540 (p0) cc_final: 0.8288 (p0) REVERT: u 38 ASN cc_start: 0.8868 (t0) cc_final: 0.8114 (t0) REVERT: u 46 ASN cc_start: 0.9136 (OUTLIER) cc_final: 0.8673 (m-40) REVERT: u 49 MET cc_start: 0.9223 (tmm) cc_final: 0.8853 (ppp) REVERT: u 77 ASP cc_start: 0.8728 (t0) cc_final: 0.8139 (t0) REVERT: v 15 ASP cc_start: 0.9295 (t0) cc_final: 0.9014 (t70) REVERT: v 47 GLN cc_start: 0.9059 (tt0) cc_final: 0.8687 (tt0) REVERT: v 48 ASN cc_start: 0.9247 (m-40) cc_final: 0.9006 (m110) REVERT: v 77 ASP cc_start: 0.8662 (t0) cc_final: 0.7978 (t0) REVERT: w 17 ASN cc_start: 0.8756 (p0) cc_final: 0.8535 (p0) REVERT: w 38 ASN cc_start: 0.8835 (t0) cc_final: 0.8247 (t0) REVERT: w 77 ASP cc_start: 0.8648 (t0) cc_final: 0.7892 (t0) REVERT: x 38 ASN cc_start: 0.8812 (t0) cc_final: 0.8232 (t0) REVERT: x 47 GLN cc_start: 0.8895 (tt0) cc_final: 0.8629 (tt0) REVERT: x 48 ASN cc_start: 0.9278 (m110) cc_final: 0.9050 (m110) REVERT: x 77 ASP cc_start: 0.8682 (t0) cc_final: 0.8231 (t0) REVERT: y 15 ASP cc_start: 0.9291 (t0) cc_final: 0.9072 (t0) REVERT: y 38 ASN cc_start: 0.8911 (t0) cc_final: 0.8558 (t160) REVERT: y 47 GLN cc_start: 0.8870 (tt0) cc_final: 0.8494 (tt0) REVERT: y 48 ASN cc_start: 0.9226 (m-40) cc_final: 0.8937 (m110) REVERT: y 77 ASP cc_start: 0.8696 (t0) cc_final: 0.8234 (t0) REVERT: z 38 ASN cc_start: 0.8808 (t0) cc_final: 0.8130 (t0) REVERT: z 77 ASP cc_start: 0.8728 (t0) cc_final: 0.8231 (t0) outliers start: 251 outliers final: 194 residues processed: 1313 average time/residue: 0.5080 time to fit residues: 861.3302 Evaluate side-chains 1303 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 232 poor density : 1071 time to evaluate : 1.388 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 34 THR Chi-restraints excluded: chain 0 residue 46 ASN Chi-restraints excluded: chain 0 residue 49 MET Chi-restraints excluded: chain 1 residue 12 CYS Chi-restraints excluded: chain 1 residue 15 ASP Chi-restraints excluded: chain 1 residue 23 VAL Chi-restraints excluded: chain 1 residue 24 CYS Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 1 residue 78 THR Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 2 residue 15 ASP Chi-restraints excluded: chain 2 residue 24 CYS Chi-restraints excluded: chain 2 residue 34 THR Chi-restraints excluded: chain 2 residue 49 MET Chi-restraints excluded: chain 2 residue 64 ILE Chi-restraints excluded: chain 3 residue 23 VAL Chi-restraints excluded: chain 3 residue 24 CYS Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 46 ASN Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 3 residue 78 THR Chi-restraints excluded: chain 4 residue 23 VAL Chi-restraints excluded: chain 4 residue 24 CYS Chi-restraints excluded: chain 4 residue 34 THR Chi-restraints excluded: chain 4 residue 95 VAL Chi-restraints excluded: chain 5 residue 24 CYS Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 6 residue 24 CYS Chi-restraints excluded: chain 6 residue 34 THR Chi-restraints excluded: chain 6 residue 46 ASN Chi-restraints excluded: chain 6 residue 78 THR Chi-restraints excluded: chain 7 residue 23 VAL Chi-restraints excluded: chain 7 residue 24 CYS Chi-restraints excluded: chain 7 residue 34 THR Chi-restraints excluded: chain 7 residue 46 ASN Chi-restraints excluded: chain 8 residue 15 ASP Chi-restraints excluded: chain 8 residue 24 CYS Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 49 MET Chi-restraints excluded: chain 8 residue 86 SER Chi-restraints excluded: chain 8 residue 95 VAL Chi-restraints excluded: chain 9 residue 15 ASP Chi-restraints excluded: chain 9 residue 23 VAL Chi-restraints excluded: chain 9 residue 24 CYS Chi-restraints excluded: chain 9 residue 34 THR Chi-restraints excluded: chain 9 residue 46 ASN Chi-restraints excluded: chain 9 residue 49 MET Chi-restraints excluded: chain 9 residue 78 THR Chi-restraints excluded: chain 9 residue 105 THR Chi-restraints excluded: chain AA residue 23 VAL Chi-restraints excluded: chain AA residue 24 CYS Chi-restraints excluded: chain AA residue 34 THR Chi-restraints excluded: chain AA residue 46 ASN Chi-restraints excluded: chain AA residue 68 VAL Chi-restraints excluded: chain AA residue 78 THR Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 24 CYS Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 108 THR Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 24 CYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 49 MET Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 86 SER Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 24 CYS Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 46 ASN Chi-restraints excluded: chain T residue 49 MET Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 81 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 46 ASN Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain V residue 34 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 95 VAL Chi-restraints excluded: chain W residue 15 ASP Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 34 THR Chi-restraints excluded: chain W residue 49 MET Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain X residue 15 ASP Chi-restraints excluded: chain X residue 23 VAL Chi-restraints excluded: chain X residue 24 CYS Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 23 VAL Chi-restraints excluded: chain Y residue 24 CYS Chi-restraints excluded: chain Y residue 49 MET Chi-restraints excluded: chain Y residue 78 THR Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 24 CYS Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 46 ASN Chi-restraints excluded: chain Z residue 49 MET Chi-restraints excluded: chain Z residue 78 THR Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 121 LEU Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain b residue 46 ASN Chi-restraints excluded: chain b residue 86 SER Chi-restraints excluded: chain c residue 24 CYS Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 46 ASN Chi-restraints excluded: chain d residue 68 VAL Chi-restraints excluded: chain d residue 78 THR Chi-restraints excluded: chain e residue 24 CYS Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 24 CYS Chi-restraints excluded: chain f residue 34 THR Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 49 MET Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain g residue 24 CYS Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 46 ASN Chi-restraints excluded: chain g residue 78 THR Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 24 CYS Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain i residue 24 CYS Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 49 MET Chi-restraints excluded: chain i residue 78 THR Chi-restraints excluded: chain i residue 95 VAL Chi-restraints excluded: chain j residue 24 CYS Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 49 MET Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 95 VAL Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 24 CYS Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 78 THR Chi-restraints excluded: chain l residue 15 ASP Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 24 CYS Chi-restraints excluded: chain l residue 46 ASN Chi-restraints excluded: chain l residue 78 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 23 VAL Chi-restraints excluded: chain m residue 24 CYS Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 49 MET Chi-restraints excluded: chain m residue 68 VAL Chi-restraints excluded: chain m residue 78 THR Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 24 CYS Chi-restraints excluded: chain n residue 34 THR Chi-restraints excluded: chain n residue 46 ASN Chi-restraints excluded: chain n residue 68 VAL Chi-restraints excluded: chain n residue 86 SER Chi-restraints excluded: chain o residue 24 CYS Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 49 MET Chi-restraints excluded: chain o residue 78 THR Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 24 CYS Chi-restraints excluded: chain p residue 34 THR Chi-restraints excluded: chain p residue 78 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 24 CYS Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 78 THR Chi-restraints excluded: chain r residue 24 CYS Chi-restraints excluded: chain r residue 34 THR Chi-restraints excluded: chain r residue 46 ASN Chi-restraints excluded: chain r residue 49 MET Chi-restraints excluded: chain r residue 78 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 24 CYS Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 49 MET Chi-restraints excluded: chain s residue 86 SER Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 15 ASP Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 24 CYS Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 46 ASN Chi-restraints excluded: chain t residue 78 THR Chi-restraints excluded: chain u residue 15 ASP Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 24 CYS Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 46 ASN Chi-restraints excluded: chain u residue 78 THR Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 24 CYS Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 49 MET Chi-restraints excluded: chain v residue 86 SER Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 24 CYS Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 49 MET Chi-restraints excluded: chain w residue 78 THR Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 24 CYS Chi-restraints excluded: chain x residue 34 THR Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 95 VAL Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 86 SER Chi-restraints excluded: chain y residue 95 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 24 CYS Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 78 THR Chi-restraints excluded: chain z residue 86 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 220 optimal weight: 0.0070 chunk 177 optimal weight: 7.9990 chunk 155 optimal weight: 4.9990 chunk 222 optimal weight: 20.0000 chunk 422 optimal weight: 4.9990 chunk 468 optimal weight: 4.9990 chunk 38 optimal weight: 7.9990 chunk 459 optimal weight: 4.9990 chunk 475 optimal weight: 30.0000 chunk 320 optimal weight: 4.9990 chunk 285 optimal weight: 9.9990 overall best weight: 4.0006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 46 ASN 2 47 GLN 3 47 GLN 4 48 ASN P 48 ASN ** U 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 48 ASN Z 47 GLN ** b 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 79 GLN g 46 ASN i 48 ASN m 17 ASN n 47 GLN n 48 ASN o 79 GLN p 79 GLN u 46 ASN u 47 GLN w 79 GLN y 17 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2919 r_free = 0.2919 target = 0.066091 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2625 r_free = 0.2625 target = 0.053508 restraints weight = 103273.316| |-----------------------------------------------------------------------------| r_work (start): 0.2616 rms_B_bonded: 3.73 r_work: 0.2461 rms_B_bonded: 3.70 restraints_weight: 0.5000 r_work (final): 0.2461 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8771 moved from start: 0.3545 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 42164 Z= 0.172 Angle : 0.683 15.682 58076 Z= 0.356 Chirality : 0.041 0.145 7151 Planarity : 0.006 0.084 7438 Dihedral : 4.689 50.067 5956 Min Nonbonded Distance : 2.235 Molprobity Statistics. All-atom Clashscore : 6.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.05 % Favored : 93.95 % Rotamer: Outliers : 5.37 % Allowed : 27.51 % Favored : 67.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.06 (0.12), residues: 5375 helix: None (None), residues: 0 sheet: 0.85 (0.10), residues: 2836 loop : -1.11 (0.12), residues: 2539 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.021 0.002 ARG X 56 TYR 0.023 0.001 TYR r 41 PHE 0.010 0.002 PHE u 54 TRP 0.003 0.001 TRP w 27 Details of bonding type rmsd covalent geometry : bond 0.00413 (42089) covalent geometry : angle 0.67831 (57926) SS BOND : bond 0.00426 ( 75) SS BOND : angle 1.75871 ( 150) hydrogen bonds : bond 0.04078 ( 2199) hydrogen bonds : angle 5.94610 ( 5877) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10750 Ramachandran restraints generated. 5375 Oldfield, 0 Emsley, 5375 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1329 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 245 poor density : 1084 time to evaluate : 1.663 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: 0 38 ASN cc_start: 0.8852 (t0) cc_final: 0.8394 (t0) REVERT: 0 46 ASN cc_start: 0.9028 (OUTLIER) cc_final: 0.8652 (m-40) REVERT: 0 48 ASN cc_start: 0.9237 (m-40) cc_final: 0.8976 (m110) REVERT: 0 49 MET cc_start: 0.8914 (OUTLIER) cc_final: 0.8578 (tpp) REVERT: 0 68 VAL cc_start: 0.9629 (t) cc_final: 0.9304 (p) REVERT: 0 77 ASP cc_start: 0.8788 (t0) cc_final: 0.8108 (t0) REVERT: 1 15 ASP cc_start: 0.9294 (OUTLIER) cc_final: 0.9051 (t70) REVERT: 1 17 ASN cc_start: 0.8602 (p0) cc_final: 0.8318 (p0) REVERT: 1 49 MET cc_start: 0.9334 (tmm) cc_final: 0.8866 (ppp) REVERT: 1 77 ASP cc_start: 0.8726 (t0) cc_final: 0.8179 (t0) REVERT: 2 15 ASP cc_start: 0.9302 (OUTLIER) cc_final: 0.9066 (t0) REVERT: 2 17 ASN cc_start: 0.8710 (p0) cc_final: 0.8420 (p0) REVERT: 2 38 ASN cc_start: 0.8954 (t0) cc_final: 0.8602 (t160) REVERT: 2 49 MET cc_start: 0.8864 (OUTLIER) cc_final: 0.8580 (tpp) REVERT: 2 77 ASP cc_start: 0.8691 (t0) cc_final: 0.8102 (t0) REVERT: 3 38 ASN cc_start: 0.8844 (t0) cc_final: 0.8355 (t0) REVERT: 3 46 ASN cc_start: 0.8955 (OUTLIER) cc_final: 0.8575 (m-40) REVERT: 3 77 ASP cc_start: 0.8624 (t0) cc_final: 0.8019 (t0) REVERT: 4 15 ASP cc_start: 0.9255 (t0) cc_final: 0.9013 (t0) REVERT: 4 38 ASN cc_start: 0.8882 (t0) cc_final: 0.8311 (t0) REVERT: 4 77 ASP cc_start: 0.8701 (t0) cc_final: 0.8029 (t0) REVERT: 5 15 ASP cc_start: 0.9209 (t0) cc_final: 0.8991 (t70) REVERT: 5 17 ASN cc_start: 0.8891 (p0) cc_final: 0.8653 (p0) REVERT: 5 38 ASN cc_start: 0.8838 (t0) cc_final: 0.8175 (t0) REVERT: 5 49 MET cc_start: 0.9293 (tmm) cc_final: 0.8446 (ppp) REVERT: 5 77 ASP cc_start: 0.8652 (t0) cc_final: 0.7907 (t0) REVERT: 6 38 ASN cc_start: 0.8764 (t0) cc_final: 0.8192 (t0) REVERT: 6 46 ASN cc_start: 0.8715 (OUTLIER) cc_final: 0.8334 (m-40) REVERT: 6 77 ASP cc_start: 0.8629 (t0) cc_final: 0.7848 (t0) REVERT: 7 38 ASN cc_start: 0.8848 (t0) cc_final: 0.8028 (t0) REVERT: 7 46 ASN cc_start: 0.8913 (OUTLIER) cc_final: 0.8514 (m-40) REVERT: 7 49 MET cc_start: 0.9218 (tmm) cc_final: 0.8673 (ppp) REVERT: 7 77 ASP cc_start: 0.8641 (t0) cc_final: 0.8275 (t0) REVERT: 8 15 ASP cc_start: 0.9242 (OUTLIER) cc_final: 0.9042 (t0) REVERT: 8 38 ASN cc_start: 0.8847 (t0) cc_final: 0.8275 (t0) REVERT: 8 49 MET cc_start: 0.8845 (OUTLIER) cc_final: 0.8532 (tpp) REVERT: 8 77 ASP cc_start: 0.8780 (t0) cc_final: 0.8272 (t0) REVERT: 9 15 ASP cc_start: 0.9321 (OUTLIER) cc_final: 0.9060 (t0) REVERT: 9 38 ASN cc_start: 0.8874 (t0) cc_final: 0.8235 (t0) REVERT: 9 46 ASN cc_start: 0.8834 (OUTLIER) cc_final: 0.8531 (m-40) REVERT: 9 77 ASP cc_start: 0.8779 (t0) cc_final: 0.8261 (t0) REVERT: AA 15 ASP cc_start: 0.9223 (t0) cc_final: 0.8982 (t70) REVERT: AA 38 ASN cc_start: 0.8892 (t0) cc_final: 0.8133 (t0) REVERT: AA 46 ASN cc_start: 0.9059 (OUTLIER) cc_final: 0.8549 (m-40) REVERT: AA 47 GLN cc_start: 0.9227 (tt0) cc_final: 0.8905 (tt0) REVERT: AA 48 ASN cc_start: 0.9402 (m-40) cc_final: 0.9083 (m110) REVERT: AA 77 ASP cc_start: 0.8738 (t0) cc_final: 0.8271 (t0) REVERT: P 19 VAL cc_start: 0.8631 (OUTLIER) cc_final: 0.8378 (m) REVERT: P 38 ASN cc_start: 0.8734 (t0) cc_final: 0.8337 (t160) REVERT: P 77 ASP cc_start: 0.8752 (t0) cc_final: 0.8208 (t0) REVERT: Q 38 ASN cc_start: 0.8905 (t0) cc_final: 0.8474 (t160) REVERT: Q 49 MET cc_start: 0.9285 (OUTLIER) cc_final: 0.8915 (ppp) REVERT: Q 77 ASP cc_start: 0.8743 (t0) cc_final: 0.8169 (t0) REVERT: R 49 MET cc_start: 0.9326 (tmm) cc_final: 0.9050 (ppp) REVERT: R 77 ASP cc_start: 0.8682 (t0) cc_final: 0.8070 (t0) REVERT: R 118 ARG cc_start: 0.9092 (mtp85) cc_final: 0.8675 (mtp85) REVERT: S 17 ASN cc_start: 0.8503 (p0) cc_final: 0.8261 (p0) REVERT: S 48 ASN cc_start: 0.9180 (m-40) cc_final: 0.8919 (m110) REVERT: S 77 ASP cc_start: 0.8687 (t0) cc_final: 0.8024 (t0) REVERT: T 17 ASN cc_start: 0.8766 (p0) cc_final: 0.8530 (p0) REVERT: T 38 ASN cc_start: 0.8832 (t0) cc_final: 0.8195 (t0) REVERT: T 77 ASP cc_start: 0.8666 (t0) cc_final: 0.7913 (t0) REVERT: U 38 ASN cc_start: 0.8817 (t0) cc_final: 0.8323 (t0) REVERT: U 46 ASN cc_start: 0.8898 (OUTLIER) cc_final: 0.8402 (m-40) REVERT: U 66 LEU cc_start: 0.9350 (tp) cc_final: 0.9132 (tp) REVERT: U 77 ASP cc_start: 0.8602 (t0) cc_final: 0.7866 (t0) REVERT: V 15 ASP cc_start: 0.9328 (m-30) cc_final: 0.9125 (t70) REVERT: V 38 ASN cc_start: 0.8819 (t0) cc_final: 0.8287 (t0) REVERT: V 47 GLN cc_start: 0.8871 (tt0) cc_final: 0.8636 (tt0) REVERT: V 77 ASP cc_start: 0.8662 (t0) cc_final: 0.8268 (t0) REVERT: W 15 ASP cc_start: 0.9305 (OUTLIER) cc_final: 0.9076 (t70) REVERT: W 38 ASN cc_start: 0.8843 (t0) cc_final: 0.8223 (t0) REVERT: W 49 MET cc_start: 0.8821 (tpp) cc_final: 0.8572 (tpp) REVERT: W 77 ASP cc_start: 0.8712 (t0) cc_final: 0.8256 (t0) REVERT: X 15 ASP cc_start: 0.9226 (OUTLIER) cc_final: 0.9013 (t70) REVERT: X 17 ASN cc_start: 0.8606 (p0) cc_final: 0.8296 (p0) REVERT: X 38 ASN cc_start: 0.8882 (t0) cc_final: 0.8029 (t0) REVERT: X 77 ASP cc_start: 0.8649 (t0) cc_final: 0.8091 (t0) REVERT: Y 15 ASP cc_start: 0.9212 (t0) cc_final: 0.8848 (t0) REVERT: Y 17 ASN cc_start: 0.8732 (p0) cc_final: 0.8492 (p0) REVERT: Y 38 ASN cc_start: 0.8923 (t0) cc_final: 0.8620 (t160) REVERT: Y 49 MET cc_start: 0.8756 (OUTLIER) cc_final: 0.8301 (tpp) REVERT: Y 77 ASP cc_start: 0.8814 (t0) cc_final: 0.8176 (t0) REVERT: Z 15 ASP cc_start: 0.9234 (t0) cc_final: 0.8968 (t0) REVERT: Z 17 ASN cc_start: 0.8591 (p0) cc_final: 0.8354 (p0) REVERT: Z 38 ASN cc_start: 0.8900 (t0) cc_final: 0.8536 (t160) REVERT: Z 46 ASN cc_start: 0.8964 (OUTLIER) cc_final: 0.8513 (m-40) REVERT: Z 49 MET cc_start: 0.8944 (OUTLIER) cc_final: 0.8600 (tpp) REVERT: Z 77 ASP cc_start: 0.8767 (t0) cc_final: 0.8141 (t0) REVERT: a 38 ASN cc_start: 0.8814 (t0) cc_final: 0.8314 (t0) REVERT: a 49 MET cc_start: 0.9146 (tmm) cc_final: 0.8340 (ppp) REVERT: a 77 ASP cc_start: 0.8634 (t0) cc_final: 0.7778 (t0) REVERT: b 15 ASP cc_start: 0.9230 (t0) cc_final: 0.8990 (t0) REVERT: b 17 ASN cc_start: 0.8835 (p0) cc_final: 0.8547 (p0) REVERT: b 38 ASN cc_start: 0.8910 (t0) cc_final: 0.8182 (t0) REVERT: b 42 ASN cc_start: 0.8669 (p0) cc_final: 0.8372 (p0) REVERT: b 46 ASN cc_start: 0.8877 (OUTLIER) cc_final: 0.8000 (m-40) REVERT: b 49 MET cc_start: 0.9208 (tmm) cc_final: 0.8454 (ppp) REVERT: b 77 ASP cc_start: 0.8592 (t0) cc_final: 0.7820 (t0) REVERT: c 38 ASN cc_start: 0.8848 (t0) cc_final: 0.8277 (t0) REVERT: c 77 ASP cc_start: 0.8650 (t0) cc_final: 0.8188 (t0) REVERT: d 15 ASP cc_start: 0.9142 (t0) cc_final: 0.8854 (t70) REVERT: d 38 ASN cc_start: 0.8963 (t0) cc_final: 0.8258 (t0) REVERT: d 46 ASN cc_start: 0.9017 (OUTLIER) cc_final: 0.8587 (m-40) REVERT: d 49 MET cc_start: 0.9244 (tmm) cc_final: 0.8690 (ppp) REVERT: d 77 ASP cc_start: 0.8807 (t0) cc_final: 0.8400 (t0) REVERT: e 38 ASN cc_start: 0.8888 (t0) cc_final: 0.8277 (t0) REVERT: e 77 ASP cc_start: 0.8806 (t0) cc_final: 0.8312 (t0) REVERT: f 38 ASN cc_start: 0.8827 (t0) cc_final: 0.8249 (t0) REVERT: f 77 ASP cc_start: 0.8772 (t0) cc_final: 0.8201 (t0) REVERT: g 15 ASP cc_start: 0.9232 (t0) cc_final: 0.8986 (t0) REVERT: g 17 ASN cc_start: 0.8864 (p0) cc_final: 0.8635 (p0) REVERT: g 46 ASN cc_start: 0.9224 (OUTLIER) cc_final: 0.8725 (m-40) REVERT: g 49 MET cc_start: 0.9130 (tmm) cc_final: 0.8767 (ppp) REVERT: g 77 ASP cc_start: 0.8732 (t0) cc_final: 0.8046 (t0) REVERT: h 38 ASN cc_start: 0.8929 (t0) cc_final: 0.8213 (t0) REVERT: h 46 ASN cc_start: 0.8676 (OUTLIER) cc_final: 0.8224 (m-40) REVERT: h 49 MET cc_start: 0.9297 (tmm) cc_final: 0.9079 (ppp) REVERT: h 77 ASP cc_start: 0.8723 (t0) cc_final: 0.7771 (t0) REVERT: i 15 ASP cc_start: 0.9205 (t0) cc_final: 0.8977 (t0) REVERT: i 17 ASN cc_start: 0.8553 (p0) cc_final: 0.8231 (p0) REVERT: i 38 ASN cc_start: 0.8779 (t0) cc_final: 0.8065 (t0) REVERT: i 42 ASN cc_start: 0.8531 (p0) cc_final: 0.8160 (p0) REVERT: i 49 MET cc_start: 0.8911 (OUTLIER) cc_final: 0.8439 (tpp) REVERT: i 50 ILE cc_start: 0.9156 (tt) cc_final: 0.8627 (tt) REVERT: i 77 ASP cc_start: 0.8757 (t0) cc_final: 0.7834 (t0) REVERT: j 38 ASN cc_start: 0.8904 (t0) cc_final: 0.8404 (t0) REVERT: j 42 ASN cc_start: 0.8631 (p0) cc_final: 0.8245 (p0) REVERT: j 47 GLN cc_start: 0.8808 (tt0) cc_final: 0.8551 (tt0) REVERT: j 48 ASN cc_start: 0.9208 (m-40) cc_final: 0.8983 (m110) REVERT: j 49 MET cc_start: 0.8775 (OUTLIER) cc_final: 0.8545 (tpp) REVERT: j 77 ASP cc_start: 0.8749 (t0) cc_final: 0.8294 (t0) REVERT: k 38 ASN cc_start: 0.8902 (t0) cc_final: 0.8494 (t160) REVERT: k 42 ASN cc_start: 0.8712 (p0) cc_final: 0.8431 (p0) REVERT: k 49 MET cc_start: 0.9446 (tmm) cc_final: 0.8826 (ppp) REVERT: k 77 ASP cc_start: 0.8762 (t0) cc_final: 0.8305 (t0) REVERT: k 118 ARG cc_start: 0.9233 (mtp85) cc_final: 0.9020 (mtt-85) REVERT: l 38 ASN cc_start: 0.8877 (t0) cc_final: 0.8296 (t0) REVERT: l 46 ASN cc_start: 0.8727 (OUTLIER) cc_final: 0.8179 (m-40) REVERT: l 49 MET cc_start: 0.9290 (tmm) cc_final: 0.8738 (ppp) REVERT: l 77 ASP cc_start: 0.8780 (t0) cc_final: 0.8324 (t0) REVERT: m 38 ASN cc_start: 0.8882 (t0) cc_final: 0.8193 (t0) REVERT: m 77 ASP cc_start: 0.8751 (t0) cc_final: 0.8288 (t0) REVERT: n 46 ASN cc_start: 0.9091 (OUTLIER) cc_final: 0.8681 (m-40) REVERT: n 77 ASP cc_start: 0.8627 (t0) cc_final: 0.8054 (t0) REVERT: o 38 ASN cc_start: 0.8911 (t0) cc_final: 0.8403 (t0) REVERT: o 49 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8495 (tpp) REVERT: o 50 ILE cc_start: 0.9196 (tt) cc_final: 0.8690 (tt) REVERT: o 77 ASP cc_start: 0.8702 (t0) cc_final: 0.8005 (t0) REVERT: p 38 ASN cc_start: 0.8920 (t0) cc_final: 0.8127 (t0) REVERT: p 49 MET cc_start: 0.9208 (tmm) cc_final: 0.8921 (ppp) REVERT: p 77 ASP cc_start: 0.8611 (t0) cc_final: 0.7910 (t0) REVERT: q 38 ASN cc_start: 0.8832 (t0) cc_final: 0.8048 (t0) REVERT: q 77 ASP cc_start: 0.8649 (t0) cc_final: 0.7963 (t0) REVERT: r 38 ASN cc_start: 0.8903 (t0) cc_final: 0.8525 (t0) REVERT: r 42 ASN cc_start: 0.8777 (p0) cc_final: 0.8158 (p0) REVERT: r 77 ASP cc_start: 0.8759 (t0) cc_final: 0.8271 (t0) REVERT: s 38 ASN cc_start: 0.8875 (t0) cc_final: 0.8255 (t0) REVERT: s 77 ASP cc_start: 0.8844 (t0) cc_final: 0.8357 (t0) REVERT: t 15 ASP cc_start: 0.9203 (OUTLIER) cc_final: 0.8961 (t0) REVERT: t 17 ASN cc_start: 0.8664 (p0) cc_final: 0.8413 (p0) REVERT: t 38 ASN cc_start: 0.8877 (t0) cc_final: 0.8269 (t0) REVERT: t 46 ASN cc_start: 0.8976 (OUTLIER) cc_final: 0.8428 (m-40) REVERT: t 49 MET cc_start: 0.9144 (tmm) cc_final: 0.8603 (ppp) REVERT: t 77 ASP cc_start: 0.8766 (t0) cc_final: 0.8246 (t0) REVERT: u 15 ASP cc_start: 0.9279 (OUTLIER) cc_final: 0.9033 (t0) REVERT: u 17 ASN cc_start: 0.8570 (p0) cc_final: 0.8307 (p0) REVERT: u 38 ASN cc_start: 0.8812 (t0) cc_final: 0.8052 (t0) REVERT: u 46 ASN cc_start: 0.9076 (OUTLIER) cc_final: 0.8699 (m-40) REVERT: u 49 MET cc_start: 0.9320 (tmm) cc_final: 0.8951 (ppp) REVERT: u 77 ASP cc_start: 0.8750 (t0) cc_final: 0.8178 (t0) REVERT: v 15 ASP cc_start: 0.9244 (t0) cc_final: 0.8983 (t70) REVERT: v 77 ASP cc_start: 0.8699 (t0) cc_final: 0.8003 (t0) REVERT: w 17 ASN cc_start: 0.8827 (p0) cc_final: 0.8607 (p0) REVERT: w 38 ASN cc_start: 0.8866 (t0) cc_final: 0.8264 (t0) REVERT: w 77 ASP cc_start: 0.8665 (t0) cc_final: 0.7919 (t0) REVERT: x 38 ASN cc_start: 0.8815 (t0) cc_final: 0.8252 (t0) REVERT: x 47 GLN cc_start: 0.8887 (tt0) cc_final: 0.8625 (tt0) REVERT: x 48 ASN cc_start: 0.9277 (m110) cc_final: 0.9062 (m110) REVERT: x 77 ASP cc_start: 0.8673 (t0) cc_final: 0.8230 (t0) REVERT: y 15 ASP cc_start: 0.9274 (t0) cc_final: 0.9064 (t0) REVERT: y 38 ASN cc_start: 0.8935 (t0) cc_final: 0.8578 (t160) REVERT: y 47 GLN cc_start: 0.8823 (tt0) cc_final: 0.8550 (tt0) REVERT: y 77 ASP cc_start: 0.8687 (t0) cc_final: 0.8244 (t0) REVERT: z 38 ASN cc_start: 0.8843 (t0) cc_final: 0.8146 (t0) REVERT: z 77 ASP cc_start: 0.8772 (t0) cc_final: 0.8316 (t0) outliers start: 245 outliers final: 199 residues processed: 1271 average time/residue: 0.5547 time to fit residues: 908.3193 Evaluate side-chains 1300 residues out of total 4559 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 233 poor density : 1067 time to evaluate : 1.130 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 34 THR Chi-restraints excluded: chain 0 residue 46 ASN Chi-restraints excluded: chain 0 residue 49 MET Chi-restraints excluded: chain 1 residue 15 ASP Chi-restraints excluded: chain 1 residue 23 VAL Chi-restraints excluded: chain 1 residue 24 CYS Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 1 residue 78 THR Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 2 residue 15 ASP Chi-restraints excluded: chain 2 residue 24 CYS Chi-restraints excluded: chain 2 residue 34 THR Chi-restraints excluded: chain 2 residue 49 MET Chi-restraints excluded: chain 3 residue 23 VAL Chi-restraints excluded: chain 3 residue 24 CYS Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 46 ASN Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 3 residue 78 THR Chi-restraints excluded: chain 4 residue 23 VAL Chi-restraints excluded: chain 4 residue 24 CYS Chi-restraints excluded: chain 4 residue 34 THR Chi-restraints excluded: chain 4 residue 95 VAL Chi-restraints excluded: chain 5 residue 24 CYS Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 6 residue 24 CYS Chi-restraints excluded: chain 6 residue 34 THR Chi-restraints excluded: chain 6 residue 46 ASN Chi-restraints excluded: chain 6 residue 78 THR Chi-restraints excluded: chain 7 residue 23 VAL Chi-restraints excluded: chain 7 residue 24 CYS Chi-restraints excluded: chain 7 residue 34 THR Chi-restraints excluded: chain 7 residue 46 ASN Chi-restraints excluded: chain 8 residue 15 ASP Chi-restraints excluded: chain 8 residue 24 CYS Chi-restraints excluded: chain 8 residue 34 THR Chi-restraints excluded: chain 8 residue 49 MET Chi-restraints excluded: chain 8 residue 86 SER Chi-restraints excluded: chain 8 residue 95 VAL Chi-restraints excluded: chain 9 residue 15 ASP Chi-restraints excluded: chain 9 residue 23 VAL Chi-restraints excluded: chain 9 residue 24 CYS Chi-restraints excluded: chain 9 residue 34 THR Chi-restraints excluded: chain 9 residue 46 ASN Chi-restraints excluded: chain 9 residue 49 MET Chi-restraints excluded: chain 9 residue 78 THR Chi-restraints excluded: chain 9 residue 105 THR Chi-restraints excluded: chain AA residue 23 VAL Chi-restraints excluded: chain AA residue 24 CYS Chi-restraints excluded: chain AA residue 34 THR Chi-restraints excluded: chain AA residue 46 ASN Chi-restraints excluded: chain AA residue 68 VAL Chi-restraints excluded: chain AA residue 78 THR Chi-restraints excluded: chain P residue 19 VAL Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 24 CYS Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 108 THR Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 24 CYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 49 MET Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 86 SER Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 24 CYS Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain T residue 23 VAL Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 46 ASN Chi-restraints excluded: chain T residue 49 MET Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 81 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 46 ASN Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain V residue 34 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 95 VAL Chi-restraints excluded: chain W residue 15 ASP Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 34 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain X residue 15 ASP Chi-restraints excluded: chain X residue 23 VAL Chi-restraints excluded: chain X residue 24 CYS Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain X residue 49 MET Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 116 THR Chi-restraints excluded: chain Y residue 23 VAL Chi-restraints excluded: chain Y residue 24 CYS Chi-restraints excluded: chain Y residue 49 MET Chi-restraints excluded: chain Y residue 78 THR Chi-restraints excluded: chain Z residue 23 VAL Chi-restraints excluded: chain Z residue 24 CYS Chi-restraints excluded: chain Z residue 34 THR Chi-restraints excluded: chain Z residue 46 ASN Chi-restraints excluded: chain Z residue 49 MET Chi-restraints excluded: chain Z residue 78 THR Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 92 ARG Chi-restraints excluded: chain a residue 95 VAL Chi-restraints excluded: chain a residue 121 LEU Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain b residue 46 ASN Chi-restraints excluded: chain b residue 86 SER Chi-restraints excluded: chain c residue 24 CYS Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 78 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 46 ASN Chi-restraints excluded: chain d residue 68 VAL Chi-restraints excluded: chain d residue 78 THR Chi-restraints excluded: chain e residue 24 CYS Chi-restraints excluded: chain e residue 34 THR Chi-restraints excluded: chain f residue 23 VAL Chi-restraints excluded: chain f residue 24 CYS Chi-restraints excluded: chain f residue 34 THR Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 49 MET Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain g residue 24 CYS Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 46 ASN Chi-restraints excluded: chain g residue 78 THR Chi-restraints excluded: chain h residue 23 VAL Chi-restraints excluded: chain h residue 24 CYS Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain i residue 24 CYS Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 49 MET Chi-restraints excluded: chain i residue 78 THR Chi-restraints excluded: chain i residue 95 VAL Chi-restraints excluded: chain j residue 24 CYS Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 49 MET Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 95 VAL Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 24 CYS Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 78 THR Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 24 CYS Chi-restraints excluded: chain l residue 46 ASN Chi-restraints excluded: chain l residue 76 ILE Chi-restraints excluded: chain l residue 78 THR Chi-restraints excluded: chain l residue 86 SER Chi-restraints excluded: chain m residue 17 ASN Chi-restraints excluded: chain m residue 23 VAL Chi-restraints excluded: chain m residue 24 CYS Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 49 MET Chi-restraints excluded: chain m residue 78 THR Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 24 CYS Chi-restraints excluded: chain n residue 34 THR Chi-restraints excluded: chain n residue 46 ASN Chi-restraints excluded: chain n residue 68 VAL Chi-restraints excluded: chain n residue 86 SER Chi-restraints excluded: chain o residue 24 CYS Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 49 MET Chi-restraints excluded: chain o residue 78 THR Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 24 CYS Chi-restraints excluded: chain p residue 34 THR Chi-restraints excluded: chain p residue 78 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 24 CYS Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 78 THR Chi-restraints excluded: chain r residue 24 CYS Chi-restraints excluded: chain r residue 34 THR Chi-restraints excluded: chain r residue 49 MET Chi-restraints excluded: chain r residue 78 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 24 CYS Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 49 MET Chi-restraints excluded: chain s residue 86 SER Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 15 ASP Chi-restraints excluded: chain t residue 23 VAL Chi-restraints excluded: chain t residue 24 CYS Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 46 ASN Chi-restraints excluded: chain t residue 78 THR Chi-restraints excluded: chain u residue 15 ASP Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 24 CYS Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 46 ASN Chi-restraints excluded: chain u residue 78 THR Chi-restraints excluded: chain u residue 86 SER Chi-restraints excluded: chain v residue 23 VAL Chi-restraints excluded: chain v residue 24 CYS Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 46 ASN Chi-restraints excluded: chain v residue 49 MET Chi-restraints excluded: chain v residue 86 SER Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 24 CYS Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 46 ASN Chi-restraints excluded: chain w residue 49 MET Chi-restraints excluded: chain w residue 78 THR Chi-restraints excluded: chain w residue 95 VAL Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 24 CYS Chi-restraints excluded: chain x residue 34 THR Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 95 VAL Chi-restraints excluded: chain y residue 17 ASN Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 86 SER Chi-restraints excluded: chain y residue 95 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 24 CYS Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain z residue 78 THR Chi-restraints excluded: chain z residue 86 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 364 optimal weight: 0.9990 chunk 446 optimal weight: 9.9990 chunk 37 optimal weight: 10.0000 chunk 485 optimal weight: 6.9990 chunk 0 optimal weight: 20.0000 chunk 378 optimal weight: 8.9990 chunk 207 optimal weight: 10.0000 chunk 418 optimal weight: 9.9990 chunk 55 optimal weight: 3.9990 chunk 394 optimal weight: 20.0000 chunk 303 optimal weight: 9.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 46 ASN 3 47 GLN 4 48 ASN AA 46 ASN R 47 GLN T 79 GLN ** V 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 47 GLN Z 79 GLN b 48 ASN c 79 GLN e 79 GLN g 47 GLN i 48 ASN n 48 ASN p 79 GLN u 47 GLN v 47 GLN y 17 ASN y 48 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2900 r_free = 0.2900 target = 0.065415 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2596 r_free = 0.2596 target = 0.052520 restraints weight = 104151.409| |-----------------------------------------------------------------------------| r_work (start): 0.2599 rms_B_bonded: 3.75 r_work: 0.2444 rms_B_bonded: 3.72 restraints_weight: 0.5000 r_work (final): 0.2444 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8804 moved from start: 0.3490 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.050 42164 Z= 0.236 Angle : 0.700 15.870 58076 Z= 0.367 Chirality : 0.041 0.154 7151 Planarity : 0.005 0.072 7438 Dihedral : 4.787 51.122 5956 Min Nonbonded Distance : 2.222 Molprobity Statistics. All-atom Clashscore : 6.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.38 % Favored : 93.62 % Rotamer: Outliers : 5.44 % Allowed : 27.35 % Favored : 67.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.15 (0.12), residues: 5375 helix: None (None), residues: 0 sheet: 0.79 (0.10), residues: 2837 loop : -1.18 (0.12), residues: 2538 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.002 ARG Y 56 TYR 0.027 0.001 TYR r 41 PHE 0.011 0.002 PHE u 54 TRP 0.003 0.001 TRP b 27 Details of bonding type rmsd covalent geometry : bond 0.00567 (42089) covalent geometry : angle 0.69368 (57926) SS BOND : bond 0.00467 ( 75) SS BOND : angle 1.91722 ( 150) hydrogen bonds : bond 0.04368 ( 2199) hydrogen bonds : angle 6.04064 ( 5877) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 14689.52 seconds wall clock time: 250 minutes 30.15 seconds (15030.15 seconds total)