Starting phenix.real_space_refine on Sat Jun 29 16:48:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/06_2024/9ez8_50071.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/06_2024/9ez8_50071.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/06_2024/9ez8_50071.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/06_2024/9ez8_50071.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/06_2024/9ez8_50071.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ez8_50071/06_2024/9ez8_50071.pdb" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.006 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 360 5.16 5 C 43500 2.51 5 N 12420 2.21 5 O 13200 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/chem_data/mon_lib" Total number of atoms: 69480 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "B" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "C" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "D" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "E" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "F" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "G" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "H" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "I" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "J" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "K" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "L" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "M" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "N" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "O" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "P" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "Q" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "R" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "S" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "T" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "U" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "V" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "W" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "X" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "Y" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "Z" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "0" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "1" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "2" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "3" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "4" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "5" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "6" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "7" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "8" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "9" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "a" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "b" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "c" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "d" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "e" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "f" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "g" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "h" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "i" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "j" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "k" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "l" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "m" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "n" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "o" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "p" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "q" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "r" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "s" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "t" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "u" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "v" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "w" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "x" Number of atoms: 1158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1158 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 153} Time building chain proxies: 27.10, per 1000 atoms: 0.39 Number of scatterers: 69480 At special positions: 0 Unit cell: (170.438, 170.438, 170.438, 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 360 16.00 O 13200 8.00 N 12420 7.00 C 43500 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 19.37 Conformation dependent library (CDL) restraints added in 9.5 seconds 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16680 Finding SS restraints... Secondary structure from input PDB file: 420 helices and 120 sheets defined 52.9% alpha, 17.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.56 Creating SS restraints... Processing helix chain 'A' and resid 96 through 114 Proline residue: A 102 - end of helix Processing helix chain 'A' and resid 117 through 119 No H-bonds generated for 'chain 'A' and resid 117 through 119' Processing helix chain 'A' and resid 128 through 130 No H-bonds generated for 'chain 'A' and resid 128 through 130' Processing helix chain 'A' and resid 131 through 141 Processing helix chain 'A' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY A 181 " --> pdb=" O GLY A 177 " (cutoff:3.500A) Processing helix chain 'A' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA A 197 " --> pdb=" O ASP A 193 " (cutoff:3.500A) Processing helix chain 'A' and resid 208 through 226 Processing helix chain 'B' and resid 96 through 114 Proline residue: B 102 - end of helix Processing helix chain 'B' and resid 117 through 119 No H-bonds generated for 'chain 'B' and resid 117 through 119' Processing helix chain 'B' and resid 128 through 130 No H-bonds generated for 'chain 'B' and resid 128 through 130' Processing helix chain 'B' and resid 131 through 141 Processing helix chain 'B' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY B 181 " --> pdb=" O GLY B 177 " (cutoff:3.500A) Processing helix chain 'B' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA B 197 " --> pdb=" O ASP B 193 " (cutoff:3.500A) Processing helix chain 'B' and resid 208 through 226 Processing helix chain 'C' and resid 96 through 114 Proline residue: C 102 - end of helix Processing helix chain 'C' and resid 117 through 119 No H-bonds generated for 'chain 'C' and resid 117 through 119' Processing helix chain 'C' and resid 128 through 130 No H-bonds generated for 'chain 'C' and resid 128 through 130' Processing helix chain 'C' and resid 131 through 141 Processing helix chain 'C' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY C 181 " --> pdb=" O GLY C 177 " (cutoff:3.500A) Processing helix chain 'C' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA C 197 " --> pdb=" O ASP C 193 " (cutoff:3.500A) Processing helix chain 'C' and resid 208 through 226 Processing helix chain 'D' and resid 96 through 114 Proline residue: D 102 - end of helix Processing helix chain 'D' and resid 117 through 119 No H-bonds generated for 'chain 'D' and resid 117 through 119' Processing helix chain 'D' and resid 128 through 130 No H-bonds generated for 'chain 'D' and resid 128 through 130' Processing helix chain 'D' and resid 131 through 141 Processing helix chain 'D' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY D 181 " --> pdb=" O GLY D 177 " (cutoff:3.500A) Processing helix chain 'D' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA D 197 " --> pdb=" O ASP D 193 " (cutoff:3.500A) Processing helix chain 'D' and resid 208 through 226 Processing helix chain 'E' and resid 96 through 114 Proline residue: E 102 - end of helix Processing helix chain 'E' and resid 117 through 119 No H-bonds generated for 'chain 'E' and resid 117 through 119' Processing helix chain 'E' and resid 128 through 130 No H-bonds generated for 'chain 'E' and resid 128 through 130' Processing helix chain 'E' and resid 131 through 141 Processing helix chain 'E' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY E 181 " --> pdb=" O GLY E 177 " (cutoff:3.500A) Processing helix chain 'E' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA E 197 " --> pdb=" O ASP E 193 " (cutoff:3.500A) Processing helix chain 'E' and resid 208 through 226 Processing helix chain 'F' and resid 96 through 114 Proline residue: F 102 - end of helix Processing helix chain 'F' and resid 117 through 119 No H-bonds generated for 'chain 'F' and resid 117 through 119' Processing helix chain 'F' and resid 128 through 130 No H-bonds generated for 'chain 'F' and resid 128 through 130' Processing helix chain 'F' and resid 131 through 141 Processing helix chain 'F' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY F 181 " --> pdb=" O GLY F 177 " (cutoff:3.500A) Processing helix chain 'F' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA F 197 " --> pdb=" O ASP F 193 " (cutoff:3.500A) Processing helix chain 'F' and resid 208 through 226 Processing helix chain 'G' and resid 96 through 114 Proline residue: G 102 - end of helix Processing helix chain 'G' and resid 117 through 119 No H-bonds generated for 'chain 'G' and resid 117 through 119' Processing helix chain 'G' and resid 128 through 130 No H-bonds generated for 'chain 'G' and resid 128 through 130' Processing helix chain 'G' and resid 131 through 141 Processing helix chain 'G' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY G 181 " --> pdb=" O GLY G 177 " (cutoff:3.500A) Processing helix chain 'G' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA G 197 " --> pdb=" O ASP G 193 " (cutoff:3.500A) Processing helix chain 'G' and resid 208 through 226 Processing helix chain 'H' and resid 96 through 114 Proline residue: H 102 - end of helix Processing helix chain 'H' and resid 117 through 119 No H-bonds generated for 'chain 'H' and resid 117 through 119' Processing helix chain 'H' and resid 128 through 130 No H-bonds generated for 'chain 'H' and resid 128 through 130' Processing helix chain 'H' and resid 131 through 141 Processing helix chain 'H' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY H 181 " --> pdb=" O GLY H 177 " (cutoff:3.500A) Processing helix chain 'H' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA H 197 " --> pdb=" O ASP H 193 " (cutoff:3.500A) Processing helix chain 'H' and resid 208 through 226 Processing helix chain 'I' and resid 96 through 114 Proline residue: I 102 - end of helix Processing helix chain 'I' and resid 117 through 119 No H-bonds generated for 'chain 'I' and resid 117 through 119' Processing helix chain 'I' and resid 128 through 130 No H-bonds generated for 'chain 'I' and resid 128 through 130' Processing helix chain 'I' and resid 131 through 141 Processing helix chain 'I' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY I 181 " --> pdb=" O GLY I 177 " (cutoff:3.500A) Processing helix chain 'I' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA I 197 " --> pdb=" O ASP I 193 " (cutoff:3.500A) Processing helix chain 'I' and resid 208 through 226 Processing helix chain 'J' and resid 96 through 114 Proline residue: J 102 - end of helix Processing helix chain 'J' and resid 117 through 119 No H-bonds generated for 'chain 'J' and resid 117 through 119' Processing helix chain 'J' and resid 128 through 130 No H-bonds generated for 'chain 'J' and resid 128 through 130' Processing helix chain 'J' and resid 131 through 141 Processing helix chain 'J' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY J 181 " --> pdb=" O GLY J 177 " (cutoff:3.500A) Processing helix chain 'J' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA J 197 " --> pdb=" O ASP J 193 " (cutoff:3.500A) Processing helix chain 'J' and resid 208 through 226 Processing helix chain 'K' and resid 96 through 114 Proline residue: K 102 - end of helix Processing helix chain 'K' and resid 117 through 119 No H-bonds generated for 'chain 'K' and resid 117 through 119' Processing helix chain 'K' and resid 128 through 130 No H-bonds generated for 'chain 'K' and resid 128 through 130' Processing helix chain 'K' and resid 131 through 141 Processing helix chain 'K' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY K 181 " --> pdb=" O GLY K 177 " (cutoff:3.500A) Processing helix chain 'K' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA K 197 " --> pdb=" O ASP K 193 " (cutoff:3.500A) Processing helix chain 'K' and resid 208 through 226 Processing helix chain 'L' and resid 96 through 114 Proline residue: L 102 - end of helix Processing helix chain 'L' and resid 117 through 119 No H-bonds generated for 'chain 'L' and resid 117 through 119' Processing helix chain 'L' and resid 128 through 130 No H-bonds generated for 'chain 'L' and resid 128 through 130' Processing helix chain 'L' and resid 131 through 141 Processing helix chain 'L' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY L 181 " --> pdb=" O GLY L 177 " (cutoff:3.500A) Processing helix chain 'L' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA L 197 " --> pdb=" O ASP L 193 " (cutoff:3.500A) Processing helix chain 'L' and resid 208 through 226 Processing helix chain 'M' and resid 96 through 114 Proline residue: M 102 - end of helix Processing helix chain 'M' and resid 117 through 119 No H-bonds generated for 'chain 'M' and resid 117 through 119' Processing helix chain 'M' and resid 128 through 130 No H-bonds generated for 'chain 'M' and resid 128 through 130' Processing helix chain 'M' and resid 131 through 141 Processing helix chain 'M' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY M 181 " --> pdb=" O GLY M 177 " (cutoff:3.500A) Processing helix chain 'M' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA M 197 " --> pdb=" O ASP M 193 " (cutoff:3.500A) Processing helix chain 'M' and resid 208 through 226 Processing helix chain 'N' and resid 96 through 114 Proline residue: N 102 - end of helix Processing helix chain 'N' and resid 117 through 119 No H-bonds generated for 'chain 'N' and resid 117 through 119' Processing helix chain 'N' and resid 128 through 130 No H-bonds generated for 'chain 'N' and resid 128 through 130' Processing helix chain 'N' and resid 131 through 141 Processing helix chain 'N' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY N 181 " --> pdb=" O GLY N 177 " (cutoff:3.500A) Processing helix chain 'N' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA N 197 " --> pdb=" O ASP N 193 " (cutoff:3.500A) Processing helix chain 'N' and resid 208 through 226 Processing helix chain 'O' and resid 96 through 114 Proline residue: O 102 - end of helix Processing helix chain 'O' and resid 117 through 119 No H-bonds generated for 'chain 'O' and resid 117 through 119' Processing helix chain 'O' and resid 128 through 130 No H-bonds generated for 'chain 'O' and resid 128 through 130' Processing helix chain 'O' and resid 131 through 141 Processing helix chain 'O' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY O 181 " --> pdb=" O GLY O 177 " (cutoff:3.500A) Processing helix chain 'O' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA O 197 " --> pdb=" O ASP O 193 " (cutoff:3.500A) Processing helix chain 'O' and resid 208 through 226 Processing helix chain 'P' and resid 96 through 114 Proline residue: P 102 - end of helix Processing helix chain 'P' and resid 117 through 119 No H-bonds generated for 'chain 'P' and resid 117 through 119' Processing helix chain 'P' and resid 128 through 130 No H-bonds generated for 'chain 'P' and resid 128 through 130' Processing helix chain 'P' and resid 131 through 141 Processing helix chain 'P' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY P 181 " --> pdb=" O GLY P 177 " (cutoff:3.500A) Processing helix chain 'P' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA P 197 " --> pdb=" O ASP P 193 " (cutoff:3.500A) Processing helix chain 'P' and resid 208 through 226 Processing helix chain 'Q' and resid 96 through 114 Proline residue: Q 102 - end of helix Processing helix chain 'Q' and resid 117 through 119 No H-bonds generated for 'chain 'Q' and resid 117 through 119' Processing helix chain 'Q' and resid 128 through 130 No H-bonds generated for 'chain 'Q' and resid 128 through 130' Processing helix chain 'Q' and resid 131 through 141 Processing helix chain 'Q' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY Q 181 " --> pdb=" O GLY Q 177 " (cutoff:3.500A) Processing helix chain 'Q' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA Q 197 " --> pdb=" O ASP Q 193 " (cutoff:3.500A) Processing helix chain 'Q' and resid 208 through 226 Processing helix chain 'R' and resid 96 through 114 Proline residue: R 102 - end of helix Processing helix chain 'R' and resid 117 through 119 No H-bonds generated for 'chain 'R' and resid 117 through 119' Processing helix chain 'R' and resid 128 through 130 No H-bonds generated for 'chain 'R' and resid 128 through 130' Processing helix chain 'R' and resid 131 through 141 Processing helix chain 'R' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY R 181 " --> pdb=" O GLY R 177 " (cutoff:3.500A) Processing helix chain 'R' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA R 197 " --> pdb=" O ASP R 193 " (cutoff:3.500A) Processing helix chain 'R' and resid 208 through 226 Processing helix chain 'S' and resid 96 through 114 Proline residue: S 102 - end of helix Processing helix chain 'S' and resid 117 through 119 No H-bonds generated for 'chain 'S' and resid 117 through 119' Processing helix chain 'S' and resid 128 through 130 No H-bonds generated for 'chain 'S' and resid 128 through 130' Processing helix chain 'S' and resid 131 through 141 Processing helix chain 'S' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY S 181 " --> pdb=" O GLY S 177 " (cutoff:3.500A) Processing helix chain 'S' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA S 197 " --> pdb=" O ASP S 193 " (cutoff:3.500A) Processing helix chain 'S' and resid 208 through 226 Processing helix chain 'T' and resid 96 through 114 Proline residue: T 102 - end of helix Processing helix chain 'T' and resid 117 through 119 No H-bonds generated for 'chain 'T' and resid 117 through 119' Processing helix chain 'T' and resid 128 through 130 No H-bonds generated for 'chain 'T' and resid 128 through 130' Processing helix chain 'T' and resid 131 through 141 Processing helix chain 'T' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY T 181 " --> pdb=" O GLY T 177 " (cutoff:3.500A) Processing helix chain 'T' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA T 197 " --> pdb=" O ASP T 193 " (cutoff:3.500A) Processing helix chain 'T' and resid 208 through 226 Processing helix chain 'U' and resid 96 through 114 Proline residue: U 102 - end of helix Processing helix chain 'U' and resid 117 through 119 No H-bonds generated for 'chain 'U' and resid 117 through 119' Processing helix chain 'U' and resid 128 through 130 No H-bonds generated for 'chain 'U' and resid 128 through 130' Processing helix chain 'U' and resid 131 through 141 Processing helix chain 'U' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY U 181 " --> pdb=" O GLY U 177 " (cutoff:3.500A) Processing helix chain 'U' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA U 197 " --> pdb=" O ASP U 193 " (cutoff:3.500A) Processing helix chain 'U' and resid 208 through 226 Processing helix chain 'V' and resid 96 through 114 Proline residue: V 102 - end of helix Processing helix chain 'V' and resid 117 through 119 No H-bonds generated for 'chain 'V' and resid 117 through 119' Processing helix chain 'V' and resid 128 through 130 No H-bonds generated for 'chain 'V' and resid 128 through 130' Processing helix chain 'V' and resid 131 through 141 Processing helix chain 'V' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY V 181 " --> pdb=" O GLY V 177 " (cutoff:3.500A) Processing helix chain 'V' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA V 197 " --> pdb=" O ASP V 193 " (cutoff:3.500A) Processing helix chain 'V' and resid 208 through 226 Processing helix chain 'W' and resid 96 through 114 Proline residue: W 102 - end of helix Processing helix chain 'W' and resid 117 through 119 No H-bonds generated for 'chain 'W' and resid 117 through 119' Processing helix chain 'W' and resid 128 through 130 No H-bonds generated for 'chain 'W' and resid 128 through 130' Processing helix chain 'W' and resid 131 through 141 Processing helix chain 'W' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY W 181 " --> pdb=" O GLY W 177 " (cutoff:3.500A) Processing helix chain 'W' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA W 197 " --> pdb=" O ASP W 193 " (cutoff:3.500A) Processing helix chain 'W' and resid 208 through 226 Processing helix chain 'X' and resid 96 through 114 Proline residue: X 102 - end of helix Processing helix chain 'X' and resid 117 through 119 No H-bonds generated for 'chain 'X' and resid 117 through 119' Processing helix chain 'X' and resid 128 through 130 No H-bonds generated for 'chain 'X' and resid 128 through 130' Processing helix chain 'X' and resid 131 through 141 Processing helix chain 'X' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY X 181 " --> pdb=" O GLY X 177 " (cutoff:3.500A) Processing helix chain 'X' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA X 197 " --> pdb=" O ASP X 193 " (cutoff:3.500A) Processing helix chain 'X' and resid 208 through 226 Processing helix chain 'Y' and resid 96 through 114 Proline residue: Y 102 - end of helix Processing helix chain 'Y' and resid 117 through 119 No H-bonds generated for 'chain 'Y' and resid 117 through 119' Processing helix chain 'Y' and resid 128 through 130 No H-bonds generated for 'chain 'Y' and resid 128 through 130' Processing helix chain 'Y' and resid 131 through 141 Processing helix chain 'Y' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY Y 181 " --> pdb=" O GLY Y 177 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA Y 197 " --> pdb=" O ASP Y 193 " (cutoff:3.500A) Processing helix chain 'Y' and resid 208 through 226 Processing helix chain 'Z' and resid 96 through 114 Proline residue: Z 102 - end of helix Processing helix chain 'Z' and resid 117 through 119 No H-bonds generated for 'chain 'Z' and resid 117 through 119' Processing helix chain 'Z' and resid 128 through 130 No H-bonds generated for 'chain 'Z' and resid 128 through 130' Processing helix chain 'Z' and resid 131 through 141 Processing helix chain 'Z' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY Z 181 " --> pdb=" O GLY Z 177 " (cutoff:3.500A) Processing helix chain 'Z' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA Z 197 " --> pdb=" O ASP Z 193 " (cutoff:3.500A) Processing helix chain 'Z' and resid 208 through 226 Processing helix chain '0' and resid 96 through 114 Proline residue: 0 102 - end of helix Processing helix chain '0' and resid 117 through 119 No H-bonds generated for 'chain '0' and resid 117 through 119' Processing helix chain '0' and resid 128 through 130 No H-bonds generated for 'chain '0' and resid 128 through 130' Processing helix chain '0' and resid 131 through 141 Processing helix chain '0' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY 0 181 " --> pdb=" O GLY 0 177 " (cutoff:3.500A) Processing helix chain '0' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 0 197 " --> pdb=" O ASP 0 193 " (cutoff:3.500A) Processing helix chain '0' and resid 208 through 226 Processing helix chain '1' and resid 96 through 114 Proline residue: 1 102 - end of helix Processing helix chain '1' and resid 117 through 119 No H-bonds generated for 'chain '1' and resid 117 through 119' Processing helix chain '1' and resid 128 through 130 No H-bonds generated for 'chain '1' and resid 128 through 130' Processing helix chain '1' and resid 131 through 141 Processing helix chain '1' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY 1 181 " --> pdb=" O GLY 1 177 " (cutoff:3.500A) Processing helix chain '1' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 1 197 " --> pdb=" O ASP 1 193 " (cutoff:3.500A) Processing helix chain '1' and resid 208 through 226 Processing helix chain '2' and resid 96 through 114 Proline residue: 2 102 - end of helix Processing helix chain '2' and resid 117 through 119 No H-bonds generated for 'chain '2' and resid 117 through 119' Processing helix chain '2' and resid 128 through 130 No H-bonds generated for 'chain '2' and resid 128 through 130' Processing helix chain '2' and resid 131 through 141 Processing helix chain '2' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY 2 181 " --> pdb=" O GLY 2 177 " (cutoff:3.500A) Processing helix chain '2' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 2 197 " --> pdb=" O ASP 2 193 " (cutoff:3.500A) Processing helix chain '2' and resid 208 through 226 Processing helix chain '3' and resid 96 through 114 Proline residue: 3 102 - end of helix Processing helix chain '3' and resid 117 through 119 No H-bonds generated for 'chain '3' and resid 117 through 119' Processing helix chain '3' and resid 128 through 130 No H-bonds generated for 'chain '3' and resid 128 through 130' Processing helix chain '3' and resid 131 through 141 Processing helix chain '3' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 3 181 " --> pdb=" O GLY 3 177 " (cutoff:3.500A) Processing helix chain '3' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA 3 197 " --> pdb=" O ASP 3 193 " (cutoff:3.500A) Processing helix chain '3' and resid 208 through 226 Processing helix chain '4' and resid 96 through 114 Proline residue: 4 102 - end of helix Processing helix chain '4' and resid 117 through 119 No H-bonds generated for 'chain '4' and resid 117 through 119' Processing helix chain '4' and resid 128 through 130 No H-bonds generated for 'chain '4' and resid 128 through 130' Processing helix chain '4' and resid 131 through 141 Processing helix chain '4' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 4 181 " --> pdb=" O GLY 4 177 " (cutoff:3.500A) Processing helix chain '4' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 4 197 " --> pdb=" O ASP 4 193 " (cutoff:3.500A) Processing helix chain '4' and resid 208 through 226 Processing helix chain '5' and resid 96 through 114 Proline residue: 5 102 - end of helix Processing helix chain '5' and resid 117 through 119 No H-bonds generated for 'chain '5' and resid 117 through 119' Processing helix chain '5' and resid 128 through 130 No H-bonds generated for 'chain '5' and resid 128 through 130' Processing helix chain '5' and resid 131 through 141 Processing helix chain '5' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY 5 181 " --> pdb=" O GLY 5 177 " (cutoff:3.500A) Processing helix chain '5' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 5 197 " --> pdb=" O ASP 5 193 " (cutoff:3.500A) Processing helix chain '5' and resid 208 through 226 Processing helix chain '6' and resid 96 through 114 Proline residue: 6 102 - end of helix Processing helix chain '6' and resid 117 through 119 No H-bonds generated for 'chain '6' and resid 117 through 119' Processing helix chain '6' and resid 128 through 130 No H-bonds generated for 'chain '6' and resid 128 through 130' Processing helix chain '6' and resid 131 through 141 Processing helix chain '6' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 6 181 " --> pdb=" O GLY 6 177 " (cutoff:3.500A) Processing helix chain '6' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 6 197 " --> pdb=" O ASP 6 193 " (cutoff:3.500A) Processing helix chain '6' and resid 208 through 226 Processing helix chain '7' and resid 96 through 114 Proline residue: 7 102 - end of helix Processing helix chain '7' and resid 117 through 119 No H-bonds generated for 'chain '7' and resid 117 through 119' Processing helix chain '7' and resid 128 through 130 No H-bonds generated for 'chain '7' and resid 128 through 130' Processing helix chain '7' and resid 131 through 141 Processing helix chain '7' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 7 181 " --> pdb=" O GLY 7 177 " (cutoff:3.500A) Processing helix chain '7' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA 7 197 " --> pdb=" O ASP 7 193 " (cutoff:3.500A) Processing helix chain '7' and resid 208 through 226 Processing helix chain '8' and resid 96 through 114 Proline residue: 8 102 - end of helix Processing helix chain '8' and resid 117 through 119 No H-bonds generated for 'chain '8' and resid 117 through 119' Processing helix chain '8' and resid 128 through 130 No H-bonds generated for 'chain '8' and resid 128 through 130' Processing helix chain '8' and resid 131 through 141 Processing helix chain '8' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 8 181 " --> pdb=" O GLY 8 177 " (cutoff:3.500A) Processing helix chain '8' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA 8 197 " --> pdb=" O ASP 8 193 " (cutoff:3.500A) Processing helix chain '8' and resid 208 through 226 Processing helix chain '9' and resid 96 through 114 Proline residue: 9 102 - end of helix Processing helix chain '9' and resid 117 through 119 No H-bonds generated for 'chain '9' and resid 117 through 119' Processing helix chain '9' and resid 128 through 130 No H-bonds generated for 'chain '9' and resid 128 through 130' Processing helix chain '9' and resid 131 through 141 Processing helix chain '9' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY 9 181 " --> pdb=" O GLY 9 177 " (cutoff:3.500A) Processing helix chain '9' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA 9 197 " --> pdb=" O ASP 9 193 " (cutoff:3.500A) Processing helix chain '9' and resid 208 through 226 Processing helix chain 'a' and resid 96 through 114 Proline residue: a 102 - end of helix Processing helix chain 'a' and resid 117 through 119 No H-bonds generated for 'chain 'a' and resid 117 through 119' Processing helix chain 'a' and resid 128 through 130 No H-bonds generated for 'chain 'a' and resid 128 through 130' Processing helix chain 'a' and resid 131 through 141 Processing helix chain 'a' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY a 181 " --> pdb=" O GLY a 177 " (cutoff:3.500A) Processing helix chain 'a' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA a 197 " --> pdb=" O ASP a 193 " (cutoff:3.500A) Processing helix chain 'a' and resid 208 through 226 Processing helix chain 'b' and resid 96 through 114 Proline residue: b 102 - end of helix Processing helix chain 'b' and resid 117 through 119 No H-bonds generated for 'chain 'b' and resid 117 through 119' Processing helix chain 'b' and resid 128 through 130 No H-bonds generated for 'chain 'b' and resid 128 through 130' Processing helix chain 'b' and resid 131 through 141 Processing helix chain 'b' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY b 181 " --> pdb=" O GLY b 177 " (cutoff:3.500A) Processing helix chain 'b' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA b 197 " --> pdb=" O ASP b 193 " (cutoff:3.500A) Processing helix chain 'b' and resid 208 through 226 Processing helix chain 'c' and resid 96 through 114 Proline residue: c 102 - end of helix Processing helix chain 'c' and resid 117 through 119 No H-bonds generated for 'chain 'c' and resid 117 through 119' Processing helix chain 'c' and resid 128 through 130 No H-bonds generated for 'chain 'c' and resid 128 through 130' Processing helix chain 'c' and resid 131 through 141 Processing helix chain 'c' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY c 181 " --> pdb=" O GLY c 177 " (cutoff:3.500A) Processing helix chain 'c' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA c 197 " --> pdb=" O ASP c 193 " (cutoff:3.500A) Processing helix chain 'c' and resid 208 through 226 Processing helix chain 'd' and resid 96 through 114 Proline residue: d 102 - end of helix Processing helix chain 'd' and resid 117 through 119 No H-bonds generated for 'chain 'd' and resid 117 through 119' Processing helix chain 'd' and resid 128 through 130 No H-bonds generated for 'chain 'd' and resid 128 through 130' Processing helix chain 'd' and resid 131 through 141 Processing helix chain 'd' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY d 181 " --> pdb=" O GLY d 177 " (cutoff:3.500A) Processing helix chain 'd' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA d 197 " --> pdb=" O ASP d 193 " (cutoff:3.500A) Processing helix chain 'd' and resid 208 through 226 Processing helix chain 'e' and resid 96 through 114 Proline residue: e 102 - end of helix Processing helix chain 'e' and resid 117 through 119 No H-bonds generated for 'chain 'e' and resid 117 through 119' Processing helix chain 'e' and resid 128 through 130 No H-bonds generated for 'chain 'e' and resid 128 through 130' Processing helix chain 'e' and resid 131 through 141 Processing helix chain 'e' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY e 181 " --> pdb=" O GLY e 177 " (cutoff:3.500A) Processing helix chain 'e' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA e 197 " --> pdb=" O ASP e 193 " (cutoff:3.500A) Processing helix chain 'e' and resid 208 through 226 Processing helix chain 'f' and resid 96 through 114 Proline residue: f 102 - end of helix Processing helix chain 'f' and resid 117 through 119 No H-bonds generated for 'chain 'f' and resid 117 through 119' Processing helix chain 'f' and resid 128 through 130 No H-bonds generated for 'chain 'f' and resid 128 through 130' Processing helix chain 'f' and resid 131 through 141 Processing helix chain 'f' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY f 181 " --> pdb=" O GLY f 177 " (cutoff:3.500A) Processing helix chain 'f' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA f 197 " --> pdb=" O ASP f 193 " (cutoff:3.500A) Processing helix chain 'f' and resid 208 through 226 Processing helix chain 'g' and resid 96 through 114 Proline residue: g 102 - end of helix Processing helix chain 'g' and resid 117 through 119 No H-bonds generated for 'chain 'g' and resid 117 through 119' Processing helix chain 'g' and resid 128 through 130 No H-bonds generated for 'chain 'g' and resid 128 through 130' Processing helix chain 'g' and resid 131 through 141 Processing helix chain 'g' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY g 181 " --> pdb=" O GLY g 177 " (cutoff:3.500A) Processing helix chain 'g' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA g 197 " --> pdb=" O ASP g 193 " (cutoff:3.500A) Processing helix chain 'g' and resid 208 through 226 Processing helix chain 'h' and resid 96 through 114 Proline residue: h 102 - end of helix Processing helix chain 'h' and resid 117 through 119 No H-bonds generated for 'chain 'h' and resid 117 through 119' Processing helix chain 'h' and resid 128 through 130 No H-bonds generated for 'chain 'h' and resid 128 through 130' Processing helix chain 'h' and resid 131 through 141 Processing helix chain 'h' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY h 181 " --> pdb=" O GLY h 177 " (cutoff:3.500A) Processing helix chain 'h' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA h 197 " --> pdb=" O ASP h 193 " (cutoff:3.500A) Processing helix chain 'h' and resid 208 through 226 Processing helix chain 'i' and resid 96 through 114 Proline residue: i 102 - end of helix Processing helix chain 'i' and resid 117 through 119 No H-bonds generated for 'chain 'i' and resid 117 through 119' Processing helix chain 'i' and resid 128 through 130 No H-bonds generated for 'chain 'i' and resid 128 through 130' Processing helix chain 'i' and resid 131 through 141 Processing helix chain 'i' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY i 181 " --> pdb=" O GLY i 177 " (cutoff:3.500A) Processing helix chain 'i' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA i 197 " --> pdb=" O ASP i 193 " (cutoff:3.500A) Processing helix chain 'i' and resid 208 through 226 Processing helix chain 'j' and resid 96 through 114 Proline residue: j 102 - end of helix Processing helix chain 'j' and resid 117 through 119 No H-bonds generated for 'chain 'j' and resid 117 through 119' Processing helix chain 'j' and resid 128 through 130 No H-bonds generated for 'chain 'j' and resid 128 through 130' Processing helix chain 'j' and resid 131 through 141 Processing helix chain 'j' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY j 181 " --> pdb=" O GLY j 177 " (cutoff:3.500A) Processing helix chain 'j' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA j 197 " --> pdb=" O ASP j 193 " (cutoff:3.500A) Processing helix chain 'j' and resid 208 through 226 Processing helix chain 'k' and resid 96 through 114 Proline residue: k 102 - end of helix Processing helix chain 'k' and resid 117 through 119 No H-bonds generated for 'chain 'k' and resid 117 through 119' Processing helix chain 'k' and resid 128 through 130 No H-bonds generated for 'chain 'k' and resid 128 through 130' Processing helix chain 'k' and resid 131 through 141 Processing helix chain 'k' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY k 181 " --> pdb=" O GLY k 177 " (cutoff:3.500A) Processing helix chain 'k' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA k 197 " --> pdb=" O ASP k 193 " (cutoff:3.500A) Processing helix chain 'k' and resid 208 through 226 Processing helix chain 'l' and resid 96 through 114 Proline residue: l 102 - end of helix Processing helix chain 'l' and resid 117 through 119 No H-bonds generated for 'chain 'l' and resid 117 through 119' Processing helix chain 'l' and resid 128 through 130 No H-bonds generated for 'chain 'l' and resid 128 through 130' Processing helix chain 'l' and resid 131 through 141 Processing helix chain 'l' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY l 181 " --> pdb=" O GLY l 177 " (cutoff:3.500A) Processing helix chain 'l' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA l 197 " --> pdb=" O ASP l 193 " (cutoff:3.500A) Processing helix chain 'l' and resid 208 through 226 Processing helix chain 'm' and resid 96 through 114 Proline residue: m 102 - end of helix Processing helix chain 'm' and resid 117 through 119 No H-bonds generated for 'chain 'm' and resid 117 through 119' Processing helix chain 'm' and resid 128 through 130 No H-bonds generated for 'chain 'm' and resid 128 through 130' Processing helix chain 'm' and resid 131 through 141 Processing helix chain 'm' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY m 181 " --> pdb=" O GLY m 177 " (cutoff:3.500A) Processing helix chain 'm' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA m 197 " --> pdb=" O ASP m 193 " (cutoff:3.500A) Processing helix chain 'm' and resid 208 through 226 Processing helix chain 'n' and resid 96 through 114 Proline residue: n 102 - end of helix Processing helix chain 'n' and resid 117 through 119 No H-bonds generated for 'chain 'n' and resid 117 through 119' Processing helix chain 'n' and resid 128 through 130 No H-bonds generated for 'chain 'n' and resid 128 through 130' Processing helix chain 'n' and resid 131 through 141 Processing helix chain 'n' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY n 181 " --> pdb=" O GLY n 177 " (cutoff:3.500A) Processing helix chain 'n' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA n 197 " --> pdb=" O ASP n 193 " (cutoff:3.500A) Processing helix chain 'n' and resid 208 through 226 Processing helix chain 'o' and resid 96 through 114 Proline residue: o 102 - end of helix Processing helix chain 'o' and resid 117 through 119 No H-bonds generated for 'chain 'o' and resid 117 through 119' Processing helix chain 'o' and resid 128 through 130 No H-bonds generated for 'chain 'o' and resid 128 through 130' Processing helix chain 'o' and resid 131 through 141 Processing helix chain 'o' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY o 181 " --> pdb=" O GLY o 177 " (cutoff:3.500A) Processing helix chain 'o' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA o 197 " --> pdb=" O ASP o 193 " (cutoff:3.500A) Processing helix chain 'o' and resid 208 through 226 Processing helix chain 'p' and resid 96 through 114 Proline residue: p 102 - end of helix Processing helix chain 'p' and resid 117 through 119 No H-bonds generated for 'chain 'p' and resid 117 through 119' Processing helix chain 'p' and resid 128 through 130 No H-bonds generated for 'chain 'p' and resid 128 through 130' Processing helix chain 'p' and resid 131 through 141 Processing helix chain 'p' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY p 181 " --> pdb=" O GLY p 177 " (cutoff:3.500A) Processing helix chain 'p' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA p 197 " --> pdb=" O ASP p 193 " (cutoff:3.500A) Processing helix chain 'p' and resid 208 through 226 Processing helix chain 'q' and resid 96 through 114 Proline residue: q 102 - end of helix Processing helix chain 'q' and resid 117 through 119 No H-bonds generated for 'chain 'q' and resid 117 through 119' Processing helix chain 'q' and resid 128 through 130 No H-bonds generated for 'chain 'q' and resid 128 through 130' Processing helix chain 'q' and resid 131 through 141 Processing helix chain 'q' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY q 181 " --> pdb=" O GLY q 177 " (cutoff:3.500A) Processing helix chain 'q' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA q 197 " --> pdb=" O ASP q 193 " (cutoff:3.500A) Processing helix chain 'q' and resid 208 through 226 Processing helix chain 'r' and resid 96 through 114 Proline residue: r 102 - end of helix Processing helix chain 'r' and resid 117 through 119 No H-bonds generated for 'chain 'r' and resid 117 through 119' Processing helix chain 'r' and resid 128 through 130 No H-bonds generated for 'chain 'r' and resid 128 through 130' Processing helix chain 'r' and resid 131 through 141 Processing helix chain 'r' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY r 181 " --> pdb=" O GLY r 177 " (cutoff:3.500A) Processing helix chain 'r' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA r 197 " --> pdb=" O ASP r 193 " (cutoff:3.500A) Processing helix chain 'r' and resid 208 through 226 Processing helix chain 's' and resid 96 through 114 Proline residue: s 102 - end of helix Processing helix chain 's' and resid 117 through 119 No H-bonds generated for 'chain 's' and resid 117 through 119' Processing helix chain 's' and resid 128 through 130 No H-bonds generated for 'chain 's' and resid 128 through 130' Processing helix chain 's' and resid 131 through 141 Processing helix chain 's' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY s 181 " --> pdb=" O GLY s 177 " (cutoff:3.500A) Processing helix chain 's' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA s 197 " --> pdb=" O ASP s 193 " (cutoff:3.500A) Processing helix chain 's' and resid 208 through 226 Processing helix chain 't' and resid 96 through 114 Proline residue: t 102 - end of helix Processing helix chain 't' and resid 117 through 119 No H-bonds generated for 'chain 't' and resid 117 through 119' Processing helix chain 't' and resid 128 through 130 No H-bonds generated for 'chain 't' and resid 128 through 130' Processing helix chain 't' and resid 131 through 141 Processing helix chain 't' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY t 181 " --> pdb=" O GLY t 177 " (cutoff:3.500A) Processing helix chain 't' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA t 197 " --> pdb=" O ASP t 193 " (cutoff:3.500A) Processing helix chain 't' and resid 208 through 226 Processing helix chain 'u' and resid 96 through 114 Proline residue: u 102 - end of helix Processing helix chain 'u' and resid 117 through 119 No H-bonds generated for 'chain 'u' and resid 117 through 119' Processing helix chain 'u' and resid 128 through 130 No H-bonds generated for 'chain 'u' and resid 128 through 130' Processing helix chain 'u' and resid 131 through 141 Processing helix chain 'u' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY u 181 " --> pdb=" O GLY u 177 " (cutoff:3.500A) Processing helix chain 'u' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA u 197 " --> pdb=" O ASP u 193 " (cutoff:3.500A) Processing helix chain 'u' and resid 208 through 226 Processing helix chain 'v' and resid 96 through 114 Proline residue: v 102 - end of helix Processing helix chain 'v' and resid 117 through 119 No H-bonds generated for 'chain 'v' and resid 117 through 119' Processing helix chain 'v' and resid 128 through 130 No H-bonds generated for 'chain 'v' and resid 128 through 130' Processing helix chain 'v' and resid 131 through 141 Processing helix chain 'v' and resid 162 through 181 removed outlier: 3.810A pdb=" N GLY v 181 " --> pdb=" O GLY v 177 " (cutoff:3.500A) Processing helix chain 'v' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA v 197 " --> pdb=" O ASP v 193 " (cutoff:3.500A) Processing helix chain 'v' and resid 208 through 226 Processing helix chain 'w' and resid 96 through 114 Proline residue: w 102 - end of helix Processing helix chain 'w' and resid 117 through 119 No H-bonds generated for 'chain 'w' and resid 117 through 119' Processing helix chain 'w' and resid 128 through 130 No H-bonds generated for 'chain 'w' and resid 128 through 130' Processing helix chain 'w' and resid 131 through 141 Processing helix chain 'w' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY w 181 " --> pdb=" O GLY w 177 " (cutoff:3.500A) Processing helix chain 'w' and resid 193 through 200 removed outlier: 3.790A pdb=" N ALA w 197 " --> pdb=" O ASP w 193 " (cutoff:3.500A) Processing helix chain 'w' and resid 208 through 226 Processing helix chain 'x' and resid 96 through 114 Proline residue: x 102 - end of helix Processing helix chain 'x' and resid 117 through 119 No H-bonds generated for 'chain 'x' and resid 117 through 119' Processing helix chain 'x' and resid 128 through 130 No H-bonds generated for 'chain 'x' and resid 128 through 130' Processing helix chain 'x' and resid 131 through 141 Processing helix chain 'x' and resid 162 through 181 removed outlier: 3.811A pdb=" N GLY x 181 " --> pdb=" O GLY x 177 " (cutoff:3.500A) Processing helix chain 'x' and resid 193 through 200 removed outlier: 3.791A pdb=" N ALA x 197 " --> pdb=" O ASP x 193 " (cutoff:3.500A) Processing helix chain 'x' and resid 208 through 226 Processing sheet with id= 1, first strand: chain 'A' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA A 153 " --> pdb=" O ALA A 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE A 148 " --> pdb=" O ILE A 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY A 187 " --> pdb=" O ILE A 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS A 150 " --> pdb=" O GLY A 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU A 189 " --> pdb=" O CYS A 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY A 152 " --> pdb=" O LEU A 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS A 191 " --> pdb=" O GLY A 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL A 154 " --> pdb=" O CYS A 191 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY A 206 " --> pdb=" O GLY A 202 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'B' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA B 153 " --> pdb=" O ALA B 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE B 148 " --> pdb=" O ILE B 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY B 187 " --> pdb=" O ILE B 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS B 150 " --> pdb=" O GLY B 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU B 189 " --> pdb=" O CYS B 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY B 152 " --> pdb=" O LEU B 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS B 191 " --> pdb=" O GLY B 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL B 154 " --> pdb=" O CYS B 191 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'B' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY B 206 " --> pdb=" O GLY B 202 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'C' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA C 153 " --> pdb=" O ALA C 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE C 148 " --> pdb=" O ILE C 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY C 187 " --> pdb=" O ILE C 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS C 150 " --> pdb=" O GLY C 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU C 189 " --> pdb=" O CYS C 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY C 152 " --> pdb=" O LEU C 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS C 191 " --> pdb=" O GLY C 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL C 154 " --> pdb=" O CYS C 191 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'C' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY C 206 " --> pdb=" O GLY C 202 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'D' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA D 153 " --> pdb=" O ALA D 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE D 148 " --> pdb=" O ILE D 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY D 187 " --> pdb=" O ILE D 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS D 150 " --> pdb=" O GLY D 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU D 189 " --> pdb=" O CYS D 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY D 152 " --> pdb=" O LEU D 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS D 191 " --> pdb=" O GLY D 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL D 154 " --> pdb=" O CYS D 191 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'D' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY D 206 " --> pdb=" O GLY D 202 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'E' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA E 153 " --> pdb=" O ALA E 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE E 148 " --> pdb=" O ILE E 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY E 187 " --> pdb=" O ILE E 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS E 150 " --> pdb=" O GLY E 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU E 189 " --> pdb=" O CYS E 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY E 152 " --> pdb=" O LEU E 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS E 191 " --> pdb=" O GLY E 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL E 154 " --> pdb=" O CYS E 191 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'E' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY E 206 " --> pdb=" O GLY E 202 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'F' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA F 153 " --> pdb=" O ALA F 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE F 148 " --> pdb=" O ILE F 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY F 187 " --> pdb=" O ILE F 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS F 150 " --> pdb=" O GLY F 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU F 189 " --> pdb=" O CYS F 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY F 152 " --> pdb=" O LEU F 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS F 191 " --> pdb=" O GLY F 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL F 154 " --> pdb=" O CYS F 191 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'F' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY F 206 " --> pdb=" O GLY F 202 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'G' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA G 153 " --> pdb=" O ALA G 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE G 148 " --> pdb=" O ILE G 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY G 187 " --> pdb=" O ILE G 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS G 150 " --> pdb=" O GLY G 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU G 189 " --> pdb=" O CYS G 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY G 152 " --> pdb=" O LEU G 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS G 191 " --> pdb=" O GLY G 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL G 154 " --> pdb=" O CYS G 191 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'G' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY G 206 " --> pdb=" O GLY G 202 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'H' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA H 153 " --> pdb=" O ALA H 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE H 148 " --> pdb=" O ILE H 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY H 187 " --> pdb=" O ILE H 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS H 150 " --> pdb=" O GLY H 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU H 189 " --> pdb=" O CYS H 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY H 152 " --> pdb=" O LEU H 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS H 191 " --> pdb=" O GLY H 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL H 154 " --> pdb=" O CYS H 191 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'H' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY H 206 " --> pdb=" O GLY H 202 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'I' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA I 153 " --> pdb=" O ALA I 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE I 148 " --> pdb=" O ILE I 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY I 187 " --> pdb=" O ILE I 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS I 150 " --> pdb=" O GLY I 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU I 189 " --> pdb=" O CYS I 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY I 152 " --> pdb=" O LEU I 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS I 191 " --> pdb=" O GLY I 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL I 154 " --> pdb=" O CYS I 191 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'I' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY I 206 " --> pdb=" O GLY I 202 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'J' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA J 153 " --> pdb=" O ALA J 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE J 148 " --> pdb=" O ILE J 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY J 187 " --> pdb=" O ILE J 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS J 150 " --> pdb=" O GLY J 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU J 189 " --> pdb=" O CYS J 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY J 152 " --> pdb=" O LEU J 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS J 191 " --> pdb=" O GLY J 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL J 154 " --> pdb=" O CYS J 191 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'J' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY J 206 " --> pdb=" O GLY J 202 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'K' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA K 153 " --> pdb=" O ALA K 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE K 148 " --> pdb=" O ILE K 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY K 187 " --> pdb=" O ILE K 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS K 150 " --> pdb=" O GLY K 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU K 189 " --> pdb=" O CYS K 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY K 152 " --> pdb=" O LEU K 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS K 191 " --> pdb=" O GLY K 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL K 154 " --> pdb=" O CYS K 191 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'K' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY K 206 " --> pdb=" O GLY K 202 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'L' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA L 153 " --> pdb=" O ALA L 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE L 148 " --> pdb=" O ILE L 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY L 187 " --> pdb=" O ILE L 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS L 150 " --> pdb=" O GLY L 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU L 189 " --> pdb=" O CYS L 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY L 152 " --> pdb=" O LEU L 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS L 191 " --> pdb=" O GLY L 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL L 154 " --> pdb=" O CYS L 191 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'L' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY L 206 " --> pdb=" O GLY L 202 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'M' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA M 153 " --> pdb=" O ALA M 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE M 148 " --> pdb=" O ILE M 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY M 187 " --> pdb=" O ILE M 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS M 150 " --> pdb=" O GLY M 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU M 189 " --> pdb=" O CYS M 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY M 152 " --> pdb=" O LEU M 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS M 191 " --> pdb=" O GLY M 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL M 154 " --> pdb=" O CYS M 191 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'M' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY M 206 " --> pdb=" O GLY M 202 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'N' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA N 153 " --> pdb=" O ALA N 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE N 148 " --> pdb=" O ILE N 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY N 187 " --> pdb=" O ILE N 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS N 150 " --> pdb=" O GLY N 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU N 189 " --> pdb=" O CYS N 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY N 152 " --> pdb=" O LEU N 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS N 191 " --> pdb=" O GLY N 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL N 154 " --> pdb=" O CYS N 191 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'N' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY N 206 " --> pdb=" O GLY N 202 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'O' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA O 153 " --> pdb=" O ALA O 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE O 148 " --> pdb=" O ILE O 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY O 187 " --> pdb=" O ILE O 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS O 150 " --> pdb=" O GLY O 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU O 189 " --> pdb=" O CYS O 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY O 152 " --> pdb=" O LEU O 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS O 191 " --> pdb=" O GLY O 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL O 154 " --> pdb=" O CYS O 191 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'O' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY O 206 " --> pdb=" O GLY O 202 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'P' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA P 153 " --> pdb=" O ALA P 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE P 148 " --> pdb=" O ILE P 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY P 187 " --> pdb=" O ILE P 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS P 150 " --> pdb=" O GLY P 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU P 189 " --> pdb=" O CYS P 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY P 152 " --> pdb=" O LEU P 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS P 191 " --> pdb=" O GLY P 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL P 154 " --> pdb=" O CYS P 191 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'P' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY P 206 " --> pdb=" O GLY P 202 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'Q' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA Q 153 " --> pdb=" O ALA Q 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE Q 148 " --> pdb=" O ILE Q 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY Q 187 " --> pdb=" O ILE Q 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS Q 150 " --> pdb=" O GLY Q 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU Q 189 " --> pdb=" O CYS Q 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY Q 152 " --> pdb=" O LEU Q 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS Q 191 " --> pdb=" O GLY Q 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL Q 154 " --> pdb=" O CYS Q 191 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'Q' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY Q 206 " --> pdb=" O GLY Q 202 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'R' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA R 153 " --> pdb=" O ALA R 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE R 148 " --> pdb=" O ILE R 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY R 187 " --> pdb=" O ILE R 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS R 150 " --> pdb=" O GLY R 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU R 189 " --> pdb=" O CYS R 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY R 152 " --> pdb=" O LEU R 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS R 191 " --> pdb=" O GLY R 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL R 154 " --> pdb=" O CYS R 191 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'R' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY R 206 " --> pdb=" O GLY R 202 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'S' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA S 153 " --> pdb=" O ALA S 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE S 148 " --> pdb=" O ILE S 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY S 187 " --> pdb=" O ILE S 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS S 150 " --> pdb=" O GLY S 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU S 189 " --> pdb=" O CYS S 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY S 152 " --> pdb=" O LEU S 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS S 191 " --> pdb=" O GLY S 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL S 154 " --> pdb=" O CYS S 191 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'S' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY S 206 " --> pdb=" O GLY S 202 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'T' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA T 153 " --> pdb=" O ALA T 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE T 148 " --> pdb=" O ILE T 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY T 187 " --> pdb=" O ILE T 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS T 150 " --> pdb=" O GLY T 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU T 189 " --> pdb=" O CYS T 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY T 152 " --> pdb=" O LEU T 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS T 191 " --> pdb=" O GLY T 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL T 154 " --> pdb=" O CYS T 191 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'T' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY T 206 " --> pdb=" O GLY T 202 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'U' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA U 153 " --> pdb=" O ALA U 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE U 148 " --> pdb=" O ILE U 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY U 187 " --> pdb=" O ILE U 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS U 150 " --> pdb=" O GLY U 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU U 189 " --> pdb=" O CYS U 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY U 152 " --> pdb=" O LEU U 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS U 191 " --> pdb=" O GLY U 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL U 154 " --> pdb=" O CYS U 191 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'U' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY U 206 " --> pdb=" O GLY U 202 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'V' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA V 153 " --> pdb=" O ALA V 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE V 148 " --> pdb=" O ILE V 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY V 187 " --> pdb=" O ILE V 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS V 150 " --> pdb=" O GLY V 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU V 189 " --> pdb=" O CYS V 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY V 152 " --> pdb=" O LEU V 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS V 191 " --> pdb=" O GLY V 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL V 154 " --> pdb=" O CYS V 191 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'V' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY V 206 " --> pdb=" O GLY V 202 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'W' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA W 153 " --> pdb=" O ALA W 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE W 148 " --> pdb=" O ILE W 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY W 187 " --> pdb=" O ILE W 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS W 150 " --> pdb=" O GLY W 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU W 189 " --> pdb=" O CYS W 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY W 152 " --> pdb=" O LEU W 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS W 191 " --> pdb=" O GLY W 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL W 154 " --> pdb=" O CYS W 191 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'W' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY W 206 " --> pdb=" O GLY W 202 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'X' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA X 153 " --> pdb=" O ALA X 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE X 148 " --> pdb=" O ILE X 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY X 187 " --> pdb=" O ILE X 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS X 150 " --> pdb=" O GLY X 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU X 189 " --> pdb=" O CYS X 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY X 152 " --> pdb=" O LEU X 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS X 191 " --> pdb=" O GLY X 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL X 154 " --> pdb=" O CYS X 191 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'X' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY X 206 " --> pdb=" O GLY X 202 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Y' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA Y 153 " --> pdb=" O ALA Y 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE Y 148 " --> pdb=" O ILE Y 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY Y 187 " --> pdb=" O ILE Y 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS Y 150 " --> pdb=" O GLY Y 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU Y 189 " --> pdb=" O CYS Y 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY Y 152 " --> pdb=" O LEU Y 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS Y 191 " --> pdb=" O GLY Y 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL Y 154 " --> pdb=" O CYS Y 191 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'Y' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY Y 206 " --> pdb=" O GLY Y 202 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Z' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA Z 153 " --> pdb=" O ALA Z 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE Z 148 " --> pdb=" O ILE Z 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY Z 187 " --> pdb=" O ILE Z 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS Z 150 " --> pdb=" O GLY Z 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU Z 189 " --> pdb=" O CYS Z 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY Z 152 " --> pdb=" O LEU Z 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS Z 191 " --> pdb=" O GLY Z 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL Z 154 " --> pdb=" O CYS Z 191 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Z' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY Z 206 " --> pdb=" O GLY Z 202 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain '0' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 0 153 " --> pdb=" O ALA 0 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 0 148 " --> pdb=" O ILE 0 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 0 187 " --> pdb=" O ILE 0 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS 0 150 " --> pdb=" O GLY 0 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 0 189 " --> pdb=" O CYS 0 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 0 152 " --> pdb=" O LEU 0 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 0 191 " --> pdb=" O GLY 0 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 0 154 " --> pdb=" O CYS 0 191 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain '0' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 0 206 " --> pdb=" O GLY 0 202 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain '1' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 1 153 " --> pdb=" O ALA 1 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 1 148 " --> pdb=" O ILE 1 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 1 187 " --> pdb=" O ILE 1 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS 1 150 " --> pdb=" O GLY 1 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 1 189 " --> pdb=" O CYS 1 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 1 152 " --> pdb=" O LEU 1 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 1 191 " --> pdb=" O GLY 1 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 1 154 " --> pdb=" O CYS 1 191 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain '1' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 1 206 " --> pdb=" O GLY 1 202 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain '2' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 2 153 " --> pdb=" O ALA 2 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 2 148 " --> pdb=" O ILE 2 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 2 187 " --> pdb=" O ILE 2 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS 2 150 " --> pdb=" O GLY 2 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 2 189 " --> pdb=" O CYS 2 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 2 152 " --> pdb=" O LEU 2 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 2 191 " --> pdb=" O GLY 2 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 2 154 " --> pdb=" O CYS 2 191 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain '2' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 2 206 " --> pdb=" O GLY 2 202 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain '3' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 3 153 " --> pdb=" O ALA 3 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 3 148 " --> pdb=" O ILE 3 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 3 187 " --> pdb=" O ILE 3 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 3 150 " --> pdb=" O GLY 3 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 3 189 " --> pdb=" O CYS 3 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 3 152 " --> pdb=" O LEU 3 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 3 191 " --> pdb=" O GLY 3 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 3 154 " --> pdb=" O CYS 3 191 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain '3' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 3 206 " --> pdb=" O GLY 3 202 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain '4' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA 4 153 " --> pdb=" O ALA 4 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 4 148 " --> pdb=" O ILE 4 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 4 187 " --> pdb=" O ILE 4 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 4 150 " --> pdb=" O GLY 4 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 4 189 " --> pdb=" O CYS 4 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 4 152 " --> pdb=" O LEU 4 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 4 191 " --> pdb=" O GLY 4 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 4 154 " --> pdb=" O CYS 4 191 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain '4' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY 4 206 " --> pdb=" O GLY 4 202 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain '5' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 5 153 " --> pdb=" O ALA 5 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE 5 148 " --> pdb=" O ILE 5 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 5 187 " --> pdb=" O ILE 5 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS 5 150 " --> pdb=" O GLY 5 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU 5 189 " --> pdb=" O CYS 5 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 5 152 " --> pdb=" O LEU 5 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS 5 191 " --> pdb=" O GLY 5 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL 5 154 " --> pdb=" O CYS 5 191 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain '5' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY 5 206 " --> pdb=" O GLY 5 202 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain '6' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA 6 153 " --> pdb=" O ALA 6 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE 6 148 " --> pdb=" O ILE 6 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 6 187 " --> pdb=" O ILE 6 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 6 150 " --> pdb=" O GLY 6 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU 6 189 " --> pdb=" O CYS 6 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 6 152 " --> pdb=" O LEU 6 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 6 191 " --> pdb=" O GLY 6 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 6 154 " --> pdb=" O CYS 6 191 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain '6' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 6 206 " --> pdb=" O GLY 6 202 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain '7' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 7 153 " --> pdb=" O ALA 7 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 7 148 " --> pdb=" O ILE 7 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 7 187 " --> pdb=" O ILE 7 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 7 150 " --> pdb=" O GLY 7 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 7 189 " --> pdb=" O CYS 7 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 7 152 " --> pdb=" O LEU 7 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 7 191 " --> pdb=" O GLY 7 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 7 154 " --> pdb=" O CYS 7 191 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain '7' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 7 206 " --> pdb=" O GLY 7 202 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain '8' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA 8 153 " --> pdb=" O ALA 8 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE 8 148 " --> pdb=" O ILE 8 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 8 187 " --> pdb=" O ILE 8 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 8 150 " --> pdb=" O GLY 8 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU 8 189 " --> pdb=" O CYS 8 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 8 152 " --> pdb=" O LEU 8 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 8 191 " --> pdb=" O GLY 8 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 8 154 " --> pdb=" O CYS 8 191 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '8' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 8 206 " --> pdb=" O GLY 8 202 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain '9' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA 9 153 " --> pdb=" O ALA 9 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE 9 148 " --> pdb=" O ILE 9 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY 9 187 " --> pdb=" O ILE 9 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS 9 150 " --> pdb=" O GLY 9 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU 9 189 " --> pdb=" O CYS 9 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY 9 152 " --> pdb=" O LEU 9 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS 9 191 " --> pdb=" O GLY 9 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL 9 154 " --> pdb=" O CYS 9 191 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '9' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY 9 206 " --> pdb=" O GLY 9 202 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'a' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA a 153 " --> pdb=" O ALA a 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE a 148 " --> pdb=" O ILE a 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY a 187 " --> pdb=" O ILE a 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS a 150 " --> pdb=" O GLY a 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU a 189 " --> pdb=" O CYS a 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY a 152 " --> pdb=" O LEU a 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS a 191 " --> pdb=" O GLY a 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL a 154 " --> pdb=" O CYS a 191 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'a' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY a 206 " --> pdb=" O GLY a 202 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'b' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA b 153 " --> pdb=" O ALA b 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE b 148 " --> pdb=" O ILE b 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY b 187 " --> pdb=" O ILE b 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS b 150 " --> pdb=" O GLY b 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU b 189 " --> pdb=" O CYS b 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY b 152 " --> pdb=" O LEU b 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS b 191 " --> pdb=" O GLY b 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL b 154 " --> pdb=" O CYS b 191 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'b' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY b 206 " --> pdb=" O GLY b 202 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'c' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA c 153 " --> pdb=" O ALA c 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE c 148 " --> pdb=" O ILE c 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY c 187 " --> pdb=" O ILE c 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS c 150 " --> pdb=" O GLY c 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU c 189 " --> pdb=" O CYS c 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY c 152 " --> pdb=" O LEU c 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS c 191 " --> pdb=" O GLY c 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL c 154 " --> pdb=" O CYS c 191 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'c' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY c 206 " --> pdb=" O GLY c 202 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'd' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA d 153 " --> pdb=" O ALA d 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE d 148 " --> pdb=" O ILE d 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY d 187 " --> pdb=" O ILE d 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS d 150 " --> pdb=" O GLY d 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU d 189 " --> pdb=" O CYS d 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY d 152 " --> pdb=" O LEU d 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS d 191 " --> pdb=" O GLY d 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL d 154 " --> pdb=" O CYS d 191 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'd' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY d 206 " --> pdb=" O GLY d 202 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'e' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA e 153 " --> pdb=" O ALA e 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE e 148 " --> pdb=" O ILE e 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY e 187 " --> pdb=" O ILE e 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS e 150 " --> pdb=" O GLY e 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU e 189 " --> pdb=" O CYS e 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY e 152 " --> pdb=" O LEU e 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS e 191 " --> pdb=" O GLY e 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL e 154 " --> pdb=" O CYS e 191 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'e' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY e 206 " --> pdb=" O GLY e 202 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'f' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA f 153 " --> pdb=" O ALA f 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE f 148 " --> pdb=" O ILE f 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY f 187 " --> pdb=" O ILE f 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS f 150 " --> pdb=" O GLY f 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU f 189 " --> pdb=" O CYS f 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY f 152 " --> pdb=" O LEU f 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS f 191 " --> pdb=" O GLY f 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL f 154 " --> pdb=" O CYS f 191 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'f' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY f 206 " --> pdb=" O GLY f 202 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'g' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA g 153 " --> pdb=" O ALA g 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE g 148 " --> pdb=" O ILE g 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY g 187 " --> pdb=" O ILE g 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS g 150 " --> pdb=" O GLY g 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU g 189 " --> pdb=" O CYS g 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY g 152 " --> pdb=" O LEU g 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS g 191 " --> pdb=" O GLY g 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL g 154 " --> pdb=" O CYS g 191 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'g' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY g 206 " --> pdb=" O GLY g 202 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'h' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA h 153 " --> pdb=" O ALA h 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE h 148 " --> pdb=" O ILE h 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY h 187 " --> pdb=" O ILE h 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS h 150 " --> pdb=" O GLY h 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU h 189 " --> pdb=" O CYS h 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY h 152 " --> pdb=" O LEU h 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS h 191 " --> pdb=" O GLY h 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL h 154 " --> pdb=" O CYS h 191 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'h' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY h 206 " --> pdb=" O GLY h 202 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'i' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA i 153 " --> pdb=" O ALA i 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE i 148 " --> pdb=" O ILE i 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY i 187 " --> pdb=" O ILE i 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS i 150 " --> pdb=" O GLY i 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU i 189 " --> pdb=" O CYS i 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY i 152 " --> pdb=" O LEU i 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS i 191 " --> pdb=" O GLY i 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL i 154 " --> pdb=" O CYS i 191 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'i' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY i 206 " --> pdb=" O GLY i 202 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'j' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA j 153 " --> pdb=" O ALA j 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE j 148 " --> pdb=" O ILE j 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY j 187 " --> pdb=" O ILE j 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS j 150 " --> pdb=" O GLY j 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU j 189 " --> pdb=" O CYS j 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY j 152 " --> pdb=" O LEU j 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS j 191 " --> pdb=" O GLY j 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL j 154 " --> pdb=" O CYS j 191 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'j' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY j 206 " --> pdb=" O GLY j 202 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'k' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA k 153 " --> pdb=" O ALA k 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE k 148 " --> pdb=" O ILE k 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY k 187 " --> pdb=" O ILE k 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS k 150 " --> pdb=" O GLY k 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU k 189 " --> pdb=" O CYS k 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY k 152 " --> pdb=" O LEU k 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS k 191 " --> pdb=" O GLY k 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL k 154 " --> pdb=" O CYS k 191 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'k' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY k 206 " --> pdb=" O GLY k 202 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'l' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA l 153 " --> pdb=" O ALA l 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE l 148 " --> pdb=" O ILE l 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY l 187 " --> pdb=" O ILE l 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS l 150 " --> pdb=" O GLY l 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU l 189 " --> pdb=" O CYS l 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY l 152 " --> pdb=" O LEU l 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS l 191 " --> pdb=" O GLY l 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL l 154 " --> pdb=" O CYS l 191 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'l' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY l 206 " --> pdb=" O GLY l 202 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'm' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA m 153 " --> pdb=" O ALA m 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE m 148 " --> pdb=" O ILE m 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY m 187 " --> pdb=" O ILE m 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS m 150 " --> pdb=" O GLY m 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU m 189 " --> pdb=" O CYS m 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY m 152 " --> pdb=" O LEU m 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS m 191 " --> pdb=" O GLY m 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL m 154 " --> pdb=" O CYS m 191 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'm' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY m 206 " --> pdb=" O GLY m 202 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'n' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA n 153 " --> pdb=" O ALA n 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE n 148 " --> pdb=" O ILE n 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY n 187 " --> pdb=" O ILE n 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS n 150 " --> pdb=" O GLY n 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU n 189 " --> pdb=" O CYS n 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY n 152 " --> pdb=" O LEU n 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS n 191 " --> pdb=" O GLY n 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL n 154 " --> pdb=" O CYS n 191 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'n' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY n 206 " --> pdb=" O GLY n 202 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'o' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA o 153 " --> pdb=" O ALA o 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE o 148 " --> pdb=" O ILE o 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY o 187 " --> pdb=" O ILE o 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS o 150 " --> pdb=" O GLY o 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU o 189 " --> pdb=" O CYS o 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY o 152 " --> pdb=" O LEU o 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS o 191 " --> pdb=" O GLY o 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL o 154 " --> pdb=" O CYS o 191 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'o' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY o 206 " --> pdb=" O GLY o 202 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'p' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA p 153 " --> pdb=" O ALA p 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE p 148 " --> pdb=" O ILE p 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY p 187 " --> pdb=" O ILE p 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS p 150 " --> pdb=" O GLY p 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU p 189 " --> pdb=" O CYS p 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY p 152 " --> pdb=" O LEU p 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS p 191 " --> pdb=" O GLY p 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL p 154 " --> pdb=" O CYS p 191 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'p' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY p 206 " --> pdb=" O GLY p 202 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'q' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA q 153 " --> pdb=" O ALA q 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE q 148 " --> pdb=" O ILE q 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY q 187 " --> pdb=" O ILE q 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS q 150 " --> pdb=" O GLY q 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU q 189 " --> pdb=" O CYS q 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY q 152 " --> pdb=" O LEU q 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS q 191 " --> pdb=" O GLY q 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL q 154 " --> pdb=" O CYS q 191 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'q' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY q 206 " --> pdb=" O GLY q 202 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'r' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA r 153 " --> pdb=" O ALA r 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE r 148 " --> pdb=" O ILE r 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY r 187 " --> pdb=" O ILE r 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS r 150 " --> pdb=" O GLY r 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU r 189 " --> pdb=" O CYS r 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY r 152 " --> pdb=" O LEU r 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS r 191 " --> pdb=" O GLY r 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL r 154 " --> pdb=" O CYS r 191 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'r' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY r 206 " --> pdb=" O GLY r 202 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 's' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA s 153 " --> pdb=" O ALA s 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE s 148 " --> pdb=" O ILE s 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY s 187 " --> pdb=" O ILE s 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS s 150 " --> pdb=" O GLY s 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU s 189 " --> pdb=" O CYS s 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY s 152 " --> pdb=" O LEU s 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS s 191 " --> pdb=" O GLY s 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL s 154 " --> pdb=" O CYS s 191 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 's' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY s 206 " --> pdb=" O GLY s 202 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 't' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA t 153 " --> pdb=" O ALA t 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE t 148 " --> pdb=" O ILE t 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY t 187 " --> pdb=" O ILE t 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS t 150 " --> pdb=" O GLY t 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU t 189 " --> pdb=" O CYS t 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY t 152 " --> pdb=" O LEU t 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS t 191 " --> pdb=" O GLY t 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL t 154 " --> pdb=" O CYS t 191 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 't' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY t 206 " --> pdb=" O GLY t 202 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'u' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA u 153 " --> pdb=" O ALA u 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE u 148 " --> pdb=" O ILE u 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY u 187 " --> pdb=" O ILE u 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS u 150 " --> pdb=" O GLY u 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU u 189 " --> pdb=" O CYS u 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY u 152 " --> pdb=" O LEU u 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS u 191 " --> pdb=" O GLY u 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL u 154 " --> pdb=" O CYS u 191 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'u' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY u 206 " --> pdb=" O GLY u 202 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'v' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA v 153 " --> pdb=" O ALA v 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE v 148 " --> pdb=" O ILE v 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY v 187 " --> pdb=" O ILE v 148 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N CYS v 150 " --> pdb=" O GLY v 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU v 189 " --> pdb=" O CYS v 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY v 152 " --> pdb=" O LEU v 189 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N CYS v 191 " --> pdb=" O GLY v 152 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL v 154 " --> pdb=" O CYS v 191 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'v' and resid 201 through 203 removed outlier: 5.835A pdb=" N GLY v 206 " --> pdb=" O GLY v 202 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'w' and resid 121 through 126 removed outlier: 6.017A pdb=" N ALA w 153 " --> pdb=" O ALA w 93 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE w 148 " --> pdb=" O ILE w 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY w 187 " --> pdb=" O ILE w 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS w 150 " --> pdb=" O GLY w 187 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU w 189 " --> pdb=" O CYS w 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY w 152 " --> pdb=" O LEU w 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS w 191 " --> pdb=" O GLY w 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL w 154 " --> pdb=" O CYS w 191 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'w' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY w 206 " --> pdb=" O GLY w 202 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'x' and resid 121 through 126 removed outlier: 6.016A pdb=" N ALA x 153 " --> pdb=" O ALA x 93 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ILE x 148 " --> pdb=" O ILE x 185 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLY x 187 " --> pdb=" O ILE x 148 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N CYS x 150 " --> pdb=" O GLY x 187 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU x 189 " --> pdb=" O CYS x 150 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N GLY x 152 " --> pdb=" O LEU x 189 " (cutoff:3.500A) removed outlier: 7.895A pdb=" N CYS x 191 " --> pdb=" O GLY x 152 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL x 154 " --> pdb=" O CYS x 191 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'x' and resid 201 through 203 removed outlier: 5.834A pdb=" N GLY x 206 " --> pdb=" O GLY x 202 " (cutoff:3.500A) 3780 hydrogen bonds defined for protein. 11340 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 28.01 Time building geometry restraints manager: 21.49 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: 23940 1.35 - 1.46: 14940 1.46 - 1.58: 31200 1.58 - 1.70: 0 1.70 - 1.81: 480 Bond restraints: 70560 Sorted by residual: bond pdb=" N VAL W 73 " pdb=" CA VAL W 73 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00 bond pdb=" N VAL u 73 " pdb=" CA VAL u 73 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00 bond pdb=" N VAL B 73 " pdb=" CA VAL B 73 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00 bond pdb=" N VAL 4 73 " pdb=" CA VAL 4 73 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00 bond pdb=" N VAL X 73 " pdb=" CA VAL X 73 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.19e-02 7.06e+03 8.69e+00 ... (remaining 70555 not shown) Histogram of bond angle deviations from ideal: 100.32 - 107.04: 1440 107.04 - 113.76: 40212 113.76 - 120.48: 26640 120.48 - 127.20: 26748 127.20 - 133.92: 600 Bond angle restraints: 95640 Sorted by residual: angle pdb=" CA ASP B 193 " pdb=" CB ASP B 193 " pdb=" CG ASP B 193 " ideal model delta sigma weight residual 112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01 angle pdb=" CA ASP h 193 " pdb=" CB ASP h 193 " pdb=" CG ASP h 193 " ideal model delta sigma weight residual 112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01 angle pdb=" CA ASP l 193 " pdb=" CB ASP l 193 " pdb=" CG ASP l 193 " ideal model delta sigma weight residual 112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01 angle pdb=" CA ASP b 193 " pdb=" CB ASP b 193 " pdb=" CG ASP b 193 " ideal model delta sigma weight residual 112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01 angle pdb=" CA ASP u 193 " pdb=" CB ASP u 193 " pdb=" CG ASP u 193 " ideal model delta sigma weight residual 112.60 116.91 -4.31 1.00e+00 1.00e+00 1.85e+01 ... (remaining 95635 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.35: 38940 15.35 - 30.70: 1500 30.70 - 46.05: 780 46.05 - 61.40: 60 61.40 - 76.75: 60 Dihedral angle restraints: 41340 sinusoidal: 15120 harmonic: 26220 Sorted by residual: dihedral pdb=" CD ARG h 74 " pdb=" NE ARG h 74 " pdb=" CZ ARG h 74 " pdb=" NH1 ARG h 74 " ideal model delta sinusoidal sigma weight residual 0.00 33.14 -33.14 1 1.00e+01 1.00e-02 1.56e+01 dihedral pdb=" CD ARG I 74 " pdb=" NE ARG I 74 " pdb=" CZ ARG I 74 " pdb=" NH1 ARG I 74 " ideal model delta sinusoidal sigma weight residual 0.00 33.14 -33.14 1 1.00e+01 1.00e-02 1.56e+01 dihedral pdb=" CD ARG W 74 " pdb=" NE ARG W 74 " pdb=" CZ ARG W 74 " pdb=" NH1 ARG W 74 " ideal model delta sinusoidal sigma weight residual 0.00 33.14 -33.14 1 1.00e+01 1.00e-02 1.56e+01 ... (remaining 41337 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 7116 0.038 - 0.076: 2628 0.076 - 0.114: 1188 0.114 - 0.152: 228 0.152 - 0.191: 60 Chirality restraints: 11220 Sorted by residual: chirality pdb=" CA VAL X 73 " pdb=" N VAL X 73 " pdb=" C VAL X 73 " pdb=" CB VAL X 73 " both_signs ideal model delta sigma weight residual False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.08e-01 chirality pdb=" CA VAL k 73 " pdb=" N VAL k 73 " pdb=" C VAL k 73 " pdb=" CB VAL k 73 " both_signs ideal model delta sigma weight residual False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.08e-01 chirality pdb=" CA VAL W 73 " pdb=" N VAL W 73 " pdb=" C VAL W 73 " pdb=" CB VAL W 73 " both_signs ideal model delta sigma weight residual False 2.44 2.63 -0.19 2.00e-01 2.50e+01 9.08e-01 ... (remaining 11217 not shown) Planarity restraints: 12480 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG m 74 " 0.596 9.50e-02 1.11e+02 2.67e-01 4.36e+01 pdb=" NE ARG m 74 " -0.035 2.00e-02 2.50e+03 pdb=" CZ ARG m 74 " -0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG m 74 " -0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG m 74 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG a 74 " 0.596 9.50e-02 1.11e+02 2.67e-01 4.36e+01 pdb=" NE ARG a 74 " -0.035 2.00e-02 2.50e+03 pdb=" CZ ARG a 74 " -0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG a 74 " -0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG a 74 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG Y 74 " -0.596 9.50e-02 1.11e+02 2.67e-01 4.36e+01 pdb=" NE ARG Y 74 " 0.035 2.00e-02 2.50e+03 pdb=" CZ ARG Y 74 " 0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG Y 74 " 0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG Y 74 " -0.020 2.00e-02 2.50e+03 ... (remaining 12477 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 1602 2.71 - 3.26: 66816 3.26 - 3.80: 119370 3.80 - 4.35: 161610 4.35 - 4.90: 259968 Nonbonded interactions: 609366 Sorted by model distance: nonbonded pdb=" OH TYR W 114 " pdb=" OH TYR 5 114 " model vdw 2.160 2.440 nonbonded pdb=" OH TYR C 114 " pdb=" OH TYR u 114 " model vdw 2.160 2.440 nonbonded pdb=" OH TYR h 114 " pdb=" OH TYR j 114 " model vdw 2.160 2.440 nonbonded pdb=" OH TYR i 114 " pdb=" OH TYR k 114 " model vdw 2.160 2.440 nonbonded pdb=" OH TYR I 114 " pdb=" OH TYR S 114 " model vdw 2.160 2.440 ... (remaining 609361 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } 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: 3.160 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 8.620 Check model and map are aligned: 0.380 Set scattering table: 0.490 Process input model: 139.150 Find NCS groups from input model: 3.830 Set up NCS constraints: 0.930 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:12.610 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 169.240 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8373 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 70560 Z= 0.199 Angle : 0.541 5.212 95640 Z= 0.361 Chirality : 0.049 0.191 11220 Planarity : 0.019 0.267 12480 Dihedral : 10.649 76.746 24660 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 5.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 3.36 % Allowed : 4.20 % Favored : 92.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.00 (0.10), residues: 9300 helix: 2.50 (0.08), residues: 4200 sheet: -0.66 (0.11), residues: 2280 loop : 1.52 (0.13), residues: 2820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP G 125 HIS 0.002 0.001 HIS l 75 PHE 0.003 0.001 PHE D 186 TYR 0.003 0.001 TYR 9 114 ARG 0.002 0.000 ARG L 138 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2520 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 2280 time to evaluate : 5.744 Fit side-chains REVERT: B 149 ILE cc_start: 0.8517 (mp) cc_final: 0.8310 (mt) REVERT: B 194 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.8018 (tpp) REVERT: B 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8458 (tttp) REVERT: B 211 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7480 (mt-10) REVERT: B 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5456 (mt0) REVERT: C 131 GLU cc_start: 0.8109 (mp0) cc_final: 0.7727 (mp0) REVERT: C 194 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.8026 (tpt) REVERT: D 131 GLU cc_start: 0.8107 (mp0) cc_final: 0.7715 (mp0) REVERT: D 194 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8021 (tpt) REVERT: E 131 GLU cc_start: 0.7690 (mp0) cc_final: 0.7348 (mm-30) REVERT: E 167 ASN cc_start: 0.8455 (m110) cc_final: 0.8050 (m110) REVERT: E 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7721 (mt-10) REVERT: E 228 GLN cc_start: 0.5987 (OUTLIER) cc_final: 0.5483 (mt0) REVERT: F 131 GLU cc_start: 0.7845 (mp0) cc_final: 0.7500 (mp0) REVERT: F 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7733 (ttm) REVERT: F 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8035 (mt0) REVERT: F 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8530 (mmp) REVERT: G 149 ILE cc_start: 0.8519 (mp) cc_final: 0.8313 (mt) REVERT: G 194 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.8029 (tpp) REVERT: G 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8465 (tttp) REVERT: G 211 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7443 (mt-10) REVERT: G 228 GLN cc_start: 0.5687 (OUTLIER) cc_final: 0.5460 (mt0) REVERT: H 131 GLU cc_start: 0.7688 (mp0) cc_final: 0.7346 (mm-30) REVERT: H 167 ASN cc_start: 0.8448 (m110) cc_final: 0.8042 (m110) REVERT: H 211 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7754 (mt-10) REVERT: H 228 GLN cc_start: 0.5989 (OUTLIER) cc_final: 0.5485 (mt0) REVERT: I 194 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.8020 (tpp) REVERT: I 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8473 (tttp) REVERT: I 211 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7437 (mt-10) REVERT: I 228 GLN cc_start: 0.5687 (OUTLIER) cc_final: 0.5462 (mt0) REVERT: J 131 GLU cc_start: 0.8114 (mp0) cc_final: 0.7727 (mp0) REVERT: J 194 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.8012 (tpt) REVERT: K 131 GLU cc_start: 0.7836 (mp0) cc_final: 0.7502 (mp0) REVERT: K 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7739 (ttm) REVERT: K 196 GLN cc_start: 0.8294 (mt0) cc_final: 0.8033 (mt0) REVERT: K 219 MET cc_start: 0.8907 (mmm) cc_final: 0.8559 (mmp) REVERT: L 131 GLU cc_start: 0.7688 (mp0) cc_final: 0.7348 (mm-30) REVERT: L 167 ASN cc_start: 0.8448 (m110) cc_final: 0.8042 (m110) REVERT: L 211 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7761 (mt-10) REVERT: L 219 MET cc_start: 0.8895 (mmm) cc_final: 0.8692 (mmp) REVERT: L 228 GLN cc_start: 0.5989 (OUTLIER) cc_final: 0.5499 (mt0) REVERT: M 131 GLU cc_start: 0.7845 (mp0) cc_final: 0.7486 (mp0) REVERT: M 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7730 (ttm) REVERT: M 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8035 (mt0) REVERT: M 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8540 (mmp) REVERT: N 131 GLU cc_start: 0.7685 (mp0) cc_final: 0.7361 (mm-30) REVERT: N 167 ASN cc_start: 0.8458 (m110) cc_final: 0.8053 (m110) REVERT: N 211 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7748 (mt-10) REVERT: N 228 GLN cc_start: 0.5993 (OUTLIER) cc_final: 0.5495 (mt0) REVERT: O 131 GLU cc_start: 0.7852 (mp0) cc_final: 0.7516 (mp0) REVERT: O 194 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.7737 (ttm) REVERT: O 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8034 (mt0) REVERT: O 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8539 (mmp) REVERT: P 149 ILE cc_start: 0.8521 (mp) cc_final: 0.8314 (mt) REVERT: P 194 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.8024 (tpp) REVERT: P 208 LYS cc_start: 0.8774 (tmtm) cc_final: 0.8451 (tttp) REVERT: P 211 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7490 (mt-10) REVERT: P 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5459 (mt0) REVERT: Q 131 GLU cc_start: 0.7852 (mp0) cc_final: 0.7512 (mp0) REVERT: Q 194 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.7737 (ttm) REVERT: Q 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8036 (mt0) REVERT: Q 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8539 (mmp) REVERT: R 131 GLU cc_start: 0.7690 (mp0) cc_final: 0.7353 (mm-30) REVERT: R 167 ASN cc_start: 0.8455 (m110) cc_final: 0.8058 (m110) REVERT: R 194 MET cc_start: 0.8448 (OUTLIER) cc_final: 0.8167 (tpt) REVERT: R 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7720 (mt-10) REVERT: R 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8682 (mmp) REVERT: R 228 GLN cc_start: 0.5987 (OUTLIER) cc_final: 0.5498 (mt0) REVERT: S 131 GLU cc_start: 0.8109 (mp0) cc_final: 0.7731 (mp0) REVERT: S 194 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.8025 (tpt) REVERT: T 131 GLU cc_start: 0.8107 (mp0) cc_final: 0.7712 (mp0) REVERT: T 194 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8022 (tpt) REVERT: U 131 GLU cc_start: 0.7836 (mp0) cc_final: 0.7500 (mp0) REVERT: U 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7739 (ttm) REVERT: U 196 GLN cc_start: 0.8294 (mt0) cc_final: 0.8035 (mt0) REVERT: U 219 MET cc_start: 0.8907 (mmm) cc_final: 0.8560 (mmp) REVERT: V 131 GLU cc_start: 0.7685 (mp0) cc_final: 0.7360 (mm-30) REVERT: V 167 ASN cc_start: 0.8458 (m110) cc_final: 0.8062 (m110) REVERT: V 194 MET cc_start: 0.8449 (OUTLIER) cc_final: 0.8167 (tpt) REVERT: V 211 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7737 (mt-10) REVERT: V 228 GLN cc_start: 0.5993 (OUTLIER) cc_final: 0.5496 (mt0) REVERT: W 149 ILE cc_start: 0.8521 (mp) cc_final: 0.8314 (mt) REVERT: W 194 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.8026 (tpp) REVERT: W 208 LYS cc_start: 0.8774 (tmtm) cc_final: 0.8453 (tttp) REVERT: W 211 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7489 (mt-10) REVERT: W 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5458 (mt0) REVERT: X 149 ILE cc_start: 0.8517 (mp) cc_final: 0.8311 (mt) REVERT: X 194 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.8026 (tpp) REVERT: X 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8460 (tttp) REVERT: X 211 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7483 (mt-10) REVERT: X 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5459 (mt0) REVERT: Y 131 GLU cc_start: 0.8114 (mp0) cc_final: 0.7724 (mp0) REVERT: Y 194 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.8015 (tpt) REVERT: 3 131 GLU cc_start: 0.7838 (mp0) cc_final: 0.7478 (mp0) REVERT: 3 194 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7720 (ttm) REVERT: 3 196 GLN cc_start: 0.8296 (mt0) cc_final: 0.8039 (mt0) REVERT: 3 219 MET cc_start: 0.8880 (mmm) cc_final: 0.8539 (mmp) REVERT: 4 194 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8017 (tpp) REVERT: 4 208 LYS cc_start: 0.8780 (tmtm) cc_final: 0.8464 (tttp) REVERT: 4 211 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7469 (mt-10) REVERT: 4 228 GLN cc_start: 0.5688 (OUTLIER) cc_final: 0.5459 (mt0) REVERT: 5 131 GLU cc_start: 0.8114 (mp0) cc_final: 0.7728 (mp0) REVERT: 5 194 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.8008 (tpt) REVERT: 6 131 GLU cc_start: 0.7690 (mp0) cc_final: 0.7348 (mm-30) REVERT: 6 167 ASN cc_start: 0.8455 (m110) cc_final: 0.8048 (m110) REVERT: 6 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7722 (mt-10) REVERT: 6 228 GLN cc_start: 0.5987 (OUTLIER) cc_final: 0.5484 (mt0) REVERT: 7 131 GLU cc_start: 0.7838 (mp0) cc_final: 0.7478 (mp0) REVERT: 7 194 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7720 (ttm) REVERT: 7 196 GLN cc_start: 0.8296 (mt0) cc_final: 0.8040 (mt0) REVERT: 7 219 MET cc_start: 0.8880 (mmm) cc_final: 0.8531 (mmp) REVERT: 8 131 GLU cc_start: 0.7684 (mp0) cc_final: 0.7354 (mm-30) REVERT: 8 167 ASN cc_start: 0.8453 (m110) cc_final: 0.8044 (m110) REVERT: 8 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7740 (mt-10) REVERT: 8 219 MET cc_start: 0.8891 (mmm) cc_final: 0.8683 (mmp) REVERT: 8 228 GLN cc_start: 0.5984 (OUTLIER) cc_final: 0.5489 (mt0) REVERT: 9 131 GLU cc_start: 0.7836 (mp0) cc_final: 0.7485 (mp0) REVERT: 9 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7736 (ttm) REVERT: 9 196 GLN cc_start: 0.8294 (mt0) cc_final: 0.8034 (mt0) REVERT: 9 219 MET cc_start: 0.8907 (mmm) cc_final: 0.8560 (mmp) REVERT: a 131 GLU cc_start: 0.8109 (mp0) cc_final: 0.7730 (mp0) REVERT: a 194 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.8023 (tpt) REVERT: b 194 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8020 (tpp) REVERT: b 208 LYS cc_start: 0.8780 (tmtm) cc_final: 0.8466 (tttp) REVERT: b 211 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7468 (mt-10) REVERT: b 228 GLN cc_start: 0.5688 (OUTLIER) cc_final: 0.5457 (mt0) REVERT: c 131 GLU cc_start: 0.7684 (mp0) cc_final: 0.7353 (mm-30) REVERT: c 167 ASN cc_start: 0.8453 (m110) cc_final: 0.8051 (m110) REVERT: c 194 MET cc_start: 0.8445 (OUTLIER) cc_final: 0.8160 (tpt) REVERT: c 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7733 (mt-10) REVERT: c 228 GLN cc_start: 0.5984 (OUTLIER) cc_final: 0.5485 (mt0) REVERT: h 194 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.8018 (tpp) REVERT: h 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8469 (tttp) REVERT: h 211 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7474 (mt-10) REVERT: h 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5456 (mt0) REVERT: i 131 GLU cc_start: 0.8107 (mp0) cc_final: 0.7716 (mp0) REVERT: i 194 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8018 (tpt) REVERT: j 131 GLU cc_start: 0.8110 (mp0) cc_final: 0.7732 (mp0) REVERT: j 194 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8020 (tpt) REVERT: k 194 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8026 (tpp) REVERT: k 208 LYS cc_start: 0.8780 (tmtm) cc_final: 0.8464 (tttp) REVERT: k 211 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7468 (mt-10) REVERT: k 228 GLN cc_start: 0.5688 (OUTLIER) cc_final: 0.5455 (mt0) REVERT: l 194 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.8016 (tpp) REVERT: l 208 LYS cc_start: 0.8774 (tmtm) cc_final: 0.8459 (tttp) REVERT: l 211 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7481 (mt-10) REVERT: l 228 GLN cc_start: 0.5683 (OUTLIER) cc_final: 0.5461 (mt0) REVERT: m 131 GLU cc_start: 0.8110 (mp0) cc_final: 0.7740 (mp0) REVERT: m 194 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8015 (tpt) REVERT: o 131 GLU cc_start: 0.7684 (mp0) cc_final: 0.7353 (mm-30) REVERT: o 167 ASN cc_start: 0.8453 (m110) cc_final: 0.8050 (m110) REVERT: o 194 MET cc_start: 0.8445 (OUTLIER) cc_final: 0.8160 (tpt) REVERT: o 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7728 (mt-10) REVERT: o 219 MET cc_start: 0.8891 (mmm) cc_final: 0.8682 (mmp) REVERT: o 228 GLN cc_start: 0.5984 (OUTLIER) cc_final: 0.5488 (mt0) REVERT: p 131 GLU cc_start: 0.7852 (mp0) cc_final: 0.7500 (mp0) REVERT: p 194 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.7731 (ttm) REVERT: p 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8032 (mt0) REVERT: p 219 MET cc_start: 0.8884 (mmm) cc_final: 0.8532 (mmp) REVERT: q 131 GLU cc_start: 0.7685 (mp0) cc_final: 0.7359 (mm-30) REVERT: q 167 ASN cc_start: 0.8458 (m110) cc_final: 0.8058 (m110) REVERT: q 194 MET cc_start: 0.8449 (OUTLIER) cc_final: 0.8164 (tpt) REVERT: q 211 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7743 (mt-10) REVERT: q 228 GLN cc_start: 0.5993 (OUTLIER) cc_final: 0.5498 (mt0) REVERT: r 131 GLU cc_start: 0.7845 (mp0) cc_final: 0.7487 (mp0) REVERT: r 194 MET cc_start: 0.8370 (OUTLIER) cc_final: 0.7729 (ttm) REVERT: r 196 GLN cc_start: 0.8291 (mt0) cc_final: 0.8033 (mt0) REVERT: r 219 MET cc_start: 0.8890 (mmm) cc_final: 0.8533 (mmp) REVERT: u 194 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.8029 (tpp) REVERT: u 208 LYS cc_start: 0.8787 (tmtm) cc_final: 0.8474 (tttp) REVERT: u 211 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7438 (mt-10) REVERT: u 228 GLN cc_start: 0.5687 (OUTLIER) cc_final: 0.5459 (mt0) REVERT: v 131 GLU cc_start: 0.8110 (mp0) cc_final: 0.7737 (mp0) REVERT: v 194 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8016 (tpt) REVERT: w 131 GLU cc_start: 0.7688 (mp0) cc_final: 0.7351 (mm-30) REVERT: w 167 ASN cc_start: 0.8448 (m110) cc_final: 0.8050 (m110) REVERT: w 194 MET cc_start: 0.8441 (OUTLIER) cc_final: 0.8149 (tpt) REVERT: w 211 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7751 (mt-10) REVERT: w 219 MET cc_start: 0.8895 (mmm) cc_final: 0.8690 (mmp) REVERT: w 228 GLN cc_start: 0.5989 (OUTLIER) cc_final: 0.5497 (mt0) REVERT: x 131 GLU cc_start: 0.7838 (mp0) cc_final: 0.7478 (mp0) REVERT: x 194 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7721 (ttm) REVERT: x 196 GLN cc_start: 0.8296 (mt0) cc_final: 0.8038 (mt0) REVERT: x 219 MET cc_start: 0.8880 (mmm) cc_final: 0.8530 (mmp) outliers start: 240 outliers final: 96 residues processed: 2400 average time/residue: 1.8436 time to fit residues: 5508.3853 Evaluate side-chains 1974 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1812 time to evaluate : 5.773 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 193 ASP Chi-restraints excluded: chain B residue 194 MET Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 194 MET Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain D residue 194 MET Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 228 GLN Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 194 MET Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 194 MET Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 228 GLN Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 194 MET Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain J residue 194 MET Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 194 MET Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain L residue 228 GLN Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 194 MET Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 193 ASP Chi-restraints excluded: chain N residue 228 GLN Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 194 MET Chi-restraints excluded: chain P residue 193 ASP Chi-restraints excluded: chain P residue 194 MET Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 194 MET Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 193 ASP Chi-restraints excluded: chain R residue 194 MET Chi-restraints excluded: chain R residue 228 GLN Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain S residue 194 MET Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain T residue 194 MET Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 194 MET Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 194 MET Chi-restraints excluded: chain V residue 228 GLN Chi-restraints excluded: chain W residue 193 ASP Chi-restraints excluded: chain W residue 194 MET Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 193 ASP Chi-restraints excluded: chain X residue 194 MET Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Y residue 194 MET Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 194 MET Chi-restraints excluded: chain 4 residue 193 ASP Chi-restraints excluded: chain 4 residue 194 MET Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 5 residue 194 MET Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 193 ASP Chi-restraints excluded: chain 6 residue 228 GLN Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 7 residue 194 MET Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 193 ASP Chi-restraints excluded: chain 8 residue 228 GLN Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 194 MET Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain a residue 194 MET Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 194 MET Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 193 ASP Chi-restraints excluded: chain c residue 194 MET Chi-restraints excluded: chain c residue 228 GLN Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 92 VAL Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 193 ASP Chi-restraints excluded: chain h residue 194 MET Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain i residue 194 MET Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain j residue 194 MET Chi-restraints excluded: chain k residue 193 ASP Chi-restraints excluded: chain k residue 194 MET Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 193 ASP Chi-restraints excluded: chain l residue 194 MET Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain m residue 194 MET Chi-restraints excluded: chain n residue 92 VAL Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 193 ASP Chi-restraints excluded: chain o residue 194 MET Chi-restraints excluded: chain o residue 228 GLN Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain p residue 194 MET Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 194 MET Chi-restraints excluded: chain q residue 228 GLN Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain r residue 194 MET Chi-restraints excluded: chain s residue 92 VAL Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 92 VAL Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 193 ASP Chi-restraints excluded: chain u residue 194 MET Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain v residue 194 MET Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 193 ASP Chi-restraints excluded: chain w residue 194 MET Chi-restraints excluded: chain w residue 228 GLN Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 193 ASP Chi-restraints excluded: chain x residue 194 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 759 optimal weight: 7.9990 chunk 682 optimal weight: 8.9990 chunk 378 optimal weight: 2.9990 chunk 233 optimal weight: 10.0000 chunk 460 optimal weight: 4.9990 chunk 364 optimal weight: 3.9990 chunk 705 optimal weight: 9.9990 chunk 272 optimal weight: 0.7980 chunk 428 optimal weight: 7.9990 chunk 525 optimal weight: 5.9990 chunk 817 optimal weight: 8.9990 overall best weight: 3.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 75 HIS C 75 HIS D 75 HIS E 75 HIS E 161 HIS E 196 GLN ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 161 HIS G 75 HIS H 75 HIS H 161 HIS H 196 GLN I 75 HIS J 75 HIS ** K 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 161 HIS L 75 HIS L 161 HIS L 196 GLN ** M 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 161 HIS N 75 HIS N 161 HIS N 196 GLN O 161 HIS P 75 HIS Q 75 HIS Q 161 HIS R 75 HIS R 161 HIS R 196 GLN S 75 HIS T 75 HIS ** U 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 161 HIS V 75 HIS V 161 HIS V 196 GLN W 75 HIS X 75 HIS Y 75 HIS ** 3 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 161 HIS 4 75 HIS 5 75 HIS 6 75 HIS 6 161 HIS 6 196 GLN 7 75 HIS 7 161 HIS 8 75 HIS 8 161 HIS 8 196 GLN 9 161 HIS a 75 HIS b 75 HIS c 75 HIS c 161 HIS c 196 GLN d 167 ASN g 167 ASN h 75 HIS i 75 HIS j 75 HIS k 75 HIS l 75 HIS m 75 HIS o 75 HIS o 161 HIS o 196 GLN p 75 HIS p 161 HIS q 75 HIS q 161 HIS q 196 GLN r 161 HIS u 75 HIS v 75 HIS w 75 HIS w 161 HIS w 196 GLN ** x 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 161 HIS Total number of N/Q/H flips: 77 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8516 moved from start: 0.2347 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.042 70560 Z= 0.396 Angle : 0.559 5.703 95640 Z= 0.301 Chirality : 0.053 0.153 11220 Planarity : 0.005 0.040 12480 Dihedral : 6.797 84.896 10434 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 5.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.03 % Favored : 98.97 % Rotamer: Outliers : 4.54 % Allowed : 9.68 % Favored : 85.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.94 (0.09), residues: 9300 helix: 1.38 (0.08), residues: 4500 sheet: -1.21 (0.10), residues: 2280 loop : 1.48 (0.14), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP t 125 HIS 0.007 0.002 HIS w 146 PHE 0.013 0.002 PHE V 186 TYR 0.008 0.002 TYR s 145 ARG 0.003 0.001 ARG n 94 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2153 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1829 time to evaluate : 6.060 Fit side-chains REVERT: A 119 GLU cc_start: 0.8242 (pm20) cc_final: 0.8015 (pm20) REVERT: B 74 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8289 (ttm170) REVERT: B 211 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7673 (mt-10) REVERT: B 218 GLU cc_start: 0.7978 (OUTLIER) cc_final: 0.7384 (tt0) REVERT: B 228 GLN cc_start: 0.5928 (OUTLIER) cc_final: 0.5602 (mt0) REVERT: C 105 GLU cc_start: 0.8234 (mm-30) cc_final: 0.8014 (mm-30) REVERT: C 195 ASP cc_start: 0.7362 (t70) cc_final: 0.7136 (t70) REVERT: D 105 GLU cc_start: 0.8226 (mm-30) cc_final: 0.8000 (mm-30) REVERT: D 195 ASP cc_start: 0.7365 (t70) cc_final: 0.7132 (t70) REVERT: E 105 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7646 (mp0) REVERT: E 131 GLU cc_start: 0.8140 (mp0) cc_final: 0.7836 (mm-30) REVERT: E 167 ASN cc_start: 0.8518 (m110) cc_final: 0.8102 (m110) REVERT: E 192 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7859 (mt-10) REVERT: E 211 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7602 (mt-10) REVERT: F 219 MET cc_start: 0.8980 (mmm) cc_final: 0.8644 (mmp) REVERT: G 74 ARG cc_start: 0.8544 (OUTLIER) cc_final: 0.8295 (ttm170) REVERT: G 195 ASP cc_start: 0.7097 (t70) cc_final: 0.6868 (t70) REVERT: G 199 ASN cc_start: 0.8769 (m-40) cc_final: 0.8498 (m-40) REVERT: G 211 GLU cc_start: 0.7917 (mt-10) cc_final: 0.7639 (mt-10) REVERT: G 218 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7383 (tt0) REVERT: G 228 GLN cc_start: 0.5926 (OUTLIER) cc_final: 0.5601 (mt0) REVERT: H 105 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7652 (mp0) REVERT: H 131 GLU cc_start: 0.8142 (mp0) cc_final: 0.7827 (mm-30) REVERT: H 167 ASN cc_start: 0.8516 (m110) cc_final: 0.8100 (m110) REVERT: H 192 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7864 (mt-10) REVERT: H 211 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7636 (mt-10) REVERT: I 74 ARG cc_start: 0.8539 (OUTLIER) cc_final: 0.8299 (ttm170) REVERT: I 211 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7632 (mt-10) REVERT: I 228 GLN cc_start: 0.5933 (OUTLIER) cc_final: 0.5600 (mt0) REVERT: J 195 ASP cc_start: 0.7360 (t70) cc_final: 0.7126 (t70) REVERT: K 219 MET cc_start: 0.9039 (mmm) cc_final: 0.8723 (mmp) REVERT: L 105 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7648 (mp0) REVERT: L 131 GLU cc_start: 0.8143 (mp0) cc_final: 0.7830 (mm-30) REVERT: L 167 ASN cc_start: 0.8516 (m110) cc_final: 0.8099 (m110) REVERT: L 192 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7863 (mt-10) REVERT: L 211 GLU cc_start: 0.7984 (mt-10) cc_final: 0.7631 (mt-10) REVERT: L 219 MET cc_start: 0.8975 (mmm) cc_final: 0.8750 (mmp) REVERT: M 219 MET cc_start: 0.9023 (mmm) cc_final: 0.8709 (mmp) REVERT: N 105 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7643 (mp0) REVERT: N 131 GLU cc_start: 0.8142 (mp0) cc_final: 0.7841 (mm-30) REVERT: N 167 ASN cc_start: 0.8519 (m110) cc_final: 0.8102 (m110) REVERT: N 192 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7862 (mt-10) REVERT: N 211 GLU cc_start: 0.7980 (mt-10) cc_final: 0.7614 (mt-10) REVERT: O 219 MET cc_start: 0.9019 (mmm) cc_final: 0.8707 (mmp) REVERT: P 74 ARG cc_start: 0.8538 (OUTLIER) cc_final: 0.8290 (ttm170) REVERT: P 195 ASP cc_start: 0.7093 (t70) cc_final: 0.6867 (t70) REVERT: P 199 ASN cc_start: 0.8771 (m-40) cc_final: 0.8500 (m-40) REVERT: P 211 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7673 (mt-10) REVERT: P 218 GLU cc_start: 0.7979 (OUTLIER) cc_final: 0.7388 (tt0) REVERT: P 228 GLN cc_start: 0.5925 (OUTLIER) cc_final: 0.5602 (mt0) REVERT: Q 219 MET cc_start: 0.9017 (mmm) cc_final: 0.8704 (mmp) REVERT: R 105 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7645 (mp0) REVERT: R 131 GLU cc_start: 0.8144 (mp0) cc_final: 0.7838 (mm-30) REVERT: R 167 ASN cc_start: 0.8519 (m110) cc_final: 0.8107 (m110) REVERT: R 211 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7604 (mt-10) REVERT: R 219 MET cc_start: 0.8958 (mmm) cc_final: 0.8740 (mmp) REVERT: S 105 GLU cc_start: 0.8236 (mm-30) cc_final: 0.8016 (mm-30) REVERT: S 195 ASP cc_start: 0.7366 (t70) cc_final: 0.7136 (t70) REVERT: T 105 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7998 (mm-30) REVERT: T 195 ASP cc_start: 0.7363 (t70) cc_final: 0.7128 (t70) REVERT: U 219 MET cc_start: 0.9036 (mmm) cc_final: 0.8721 (mmp) REVERT: V 105 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7642 (mp0) REVERT: V 131 GLU cc_start: 0.8144 (mp0) cc_final: 0.7841 (mm-30) REVERT: V 167 ASN cc_start: 0.8521 (m110) cc_final: 0.8104 (m110) REVERT: V 211 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7610 (mt-10) REVERT: W 74 ARG cc_start: 0.8538 (OUTLIER) cc_final: 0.8290 (ttm170) REVERT: W 195 ASP cc_start: 0.7092 (t70) cc_final: 0.6867 (t70) REVERT: W 199 ASN cc_start: 0.8770 (m-40) cc_final: 0.8501 (m-40) REVERT: W 211 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7671 (mt-10) REVERT: W 218 GLU cc_start: 0.7979 (OUTLIER) cc_final: 0.7386 (tt0) REVERT: W 228 GLN cc_start: 0.5924 (OUTLIER) cc_final: 0.5602 (mt0) REVERT: X 74 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8289 (ttm170) REVERT: X 195 ASP cc_start: 0.7104 (t70) cc_final: 0.6873 (t70) REVERT: X 199 ASN cc_start: 0.8780 (m-40) cc_final: 0.8507 (m-40) REVERT: X 211 GLU cc_start: 0.7939 (mt-10) cc_final: 0.7676 (mt-10) REVERT: X 218 GLU cc_start: 0.7978 (OUTLIER) cc_final: 0.7383 (tt0) REVERT: X 228 GLN cc_start: 0.5930 (OUTLIER) cc_final: 0.5605 (mt0) REVERT: Y 195 ASP cc_start: 0.7363 (t70) cc_final: 0.7130 (t70) REVERT: Z 119 GLU cc_start: 0.8236 (pm20) cc_final: 0.8012 (pm20) REVERT: 0 119 GLU cc_start: 0.8239 (pm20) cc_final: 0.8015 (pm20) REVERT: 1 119 GLU cc_start: 0.8240 (pm20) cc_final: 0.8018 (pm20) REVERT: 2 119 GLU cc_start: 0.8238 (pm20) cc_final: 0.8017 (pm20) REVERT: 3 219 MET cc_start: 0.9019 (mmm) cc_final: 0.8701 (mmp) REVERT: 4 74 ARG cc_start: 0.8528 (OUTLIER) cc_final: 0.8289 (ttm170) REVERT: 4 211 GLU cc_start: 0.7920 (mt-10) cc_final: 0.7653 (mt-10) REVERT: 4 228 GLN cc_start: 0.5933 (OUTLIER) cc_final: 0.5603 (mt0) REVERT: 5 195 ASP cc_start: 0.7363 (t70) cc_final: 0.7126 (t70) REVERT: 6 105 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7646 (mp0) REVERT: 6 131 GLU cc_start: 0.8144 (mp0) cc_final: 0.7835 (mm-30) REVERT: 6 167 ASN cc_start: 0.8516 (m110) cc_final: 0.8102 (m110) REVERT: 6 192 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7861 (mt-10) REVERT: 6 211 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7606 (mt-10) REVERT: 7 219 MET cc_start: 0.8980 (mmm) cc_final: 0.8639 (mmp) REVERT: 8 105 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7649 (mp0) REVERT: 8 131 GLU cc_start: 0.8132 (mp0) cc_final: 0.7829 (mm-30) REVERT: 8 167 ASN cc_start: 0.8512 (m110) cc_final: 0.8097 (m110) REVERT: 8 192 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7859 (mt-10) REVERT: 8 211 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7602 (mt-10) REVERT: 8 219 MET cc_start: 0.8963 (mmm) cc_final: 0.8746 (mmp) REVERT: 9 219 MET cc_start: 0.9036 (mmm) cc_final: 0.8723 (mmp) REVERT: a 105 GLU cc_start: 0.8233 (mm-30) cc_final: 0.8015 (mm-30) REVERT: a 195 ASP cc_start: 0.7364 (t70) cc_final: 0.7132 (t70) REVERT: b 74 ARG cc_start: 0.8528 (OUTLIER) cc_final: 0.8289 (ttm170) REVERT: b 211 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7652 (mt-10) REVERT: b 228 GLN cc_start: 0.5930 (OUTLIER) cc_final: 0.5601 (mt0) REVERT: c 105 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.7648 (mp0) REVERT: c 131 GLU cc_start: 0.8136 (mp0) cc_final: 0.7828 (mm-30) REVERT: c 167 ASN cc_start: 0.8514 (m110) cc_final: 0.8100 (m110) REVERT: c 211 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7605 (mt-10) REVERT: d 119 GLU cc_start: 0.8236 (pm20) cc_final: 0.8015 (pm20) REVERT: e 119 GLU cc_start: 0.8242 (pm20) cc_final: 0.8020 (pm20) REVERT: f 119 GLU cc_start: 0.8241 (pm20) cc_final: 0.8014 (pm20) REVERT: g 119 GLU cc_start: 0.8240 (pm20) cc_final: 0.8012 (pm20) REVERT: h 74 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.8291 (ttm170) REVERT: h 211 GLU cc_start: 0.7932 (mt-10) cc_final: 0.7665 (mt-10) REVERT: h 228 GLN cc_start: 0.5934 (OUTLIER) cc_final: 0.5602 (mt0) REVERT: i 105 GLU cc_start: 0.8226 (mm-30) cc_final: 0.8002 (mm-30) REVERT: i 195 ASP cc_start: 0.7364 (t70) cc_final: 0.7129 (t70) REVERT: j 195 ASP cc_start: 0.7355 (t70) cc_final: 0.7129 (t70) REVERT: k 74 ARG cc_start: 0.8527 (OUTLIER) cc_final: 0.8290 (ttm170) REVERT: k 195 ASP cc_start: 0.7099 (t70) cc_final: 0.6870 (t70) REVERT: k 199 ASN cc_start: 0.8770 (m-40) cc_final: 0.8497 (m-40) REVERT: k 211 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7654 (mt-10) REVERT: k 228 GLN cc_start: 0.5927 (OUTLIER) cc_final: 0.5599 (mt0) REVERT: l 74 ARG cc_start: 0.8535 (OUTLIER) cc_final: 0.8294 (ttm170) REVERT: l 211 GLU cc_start: 0.7938 (mt-10) cc_final: 0.7663 (mt-10) REVERT: l 228 GLN cc_start: 0.5933 (OUTLIER) cc_final: 0.5602 (mt0) REVERT: m 195 ASP cc_start: 0.7358 (t70) cc_final: 0.7127 (t70) REVERT: n 119 GLU cc_start: 0.8240 (pm20) cc_final: 0.8019 (pm20) REVERT: o 105 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.7650 (mp0) REVERT: o 131 GLU cc_start: 0.8135 (mp0) cc_final: 0.7825 (mm-30) REVERT: o 167 ASN cc_start: 0.8514 (m110) cc_final: 0.8099 (m110) REVERT: o 211 GLU cc_start: 0.7949 (mt-10) cc_final: 0.7598 (mt-10) REVERT: o 219 MET cc_start: 0.8962 (mmm) cc_final: 0.8745 (mmp) REVERT: p 219 MET cc_start: 0.8978 (mmm) cc_final: 0.8644 (mmp) REVERT: q 105 GLU cc_start: 0.8023 (OUTLIER) cc_final: 0.7639 (mp0) REVERT: q 131 GLU cc_start: 0.8146 (mp0) cc_final: 0.7838 (mm-30) REVERT: q 167 ASN cc_start: 0.8520 (m110) cc_final: 0.8103 (m110) REVERT: q 211 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7613 (mt-10) REVERT: r 219 MET cc_start: 0.8980 (mmm) cc_final: 0.8646 (mmp) REVERT: s 119 GLU cc_start: 0.8235 (pm20) cc_final: 0.8013 (pm20) REVERT: t 119 GLU cc_start: 0.8240 (pm20) cc_final: 0.8016 (pm20) REVERT: u 74 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.8300 (ttm170) REVERT: u 195 ASP cc_start: 0.7097 (t70) cc_final: 0.6866 (t70) REVERT: u 199 ASN cc_start: 0.8765 (m-40) cc_final: 0.8495 (m-40) REVERT: u 211 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7634 (mt-10) REVERT: u 228 GLN cc_start: 0.5930 (OUTLIER) cc_final: 0.5598 (mt0) REVERT: v 195 ASP cc_start: 0.7360 (t70) cc_final: 0.7128 (t70) REVERT: w 105 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.7651 (mp0) REVERT: w 131 GLU cc_start: 0.8147 (mp0) cc_final: 0.7827 (mm-30) REVERT: w 167 ASN cc_start: 0.8518 (m110) cc_final: 0.8103 (m110) REVERT: w 211 GLU cc_start: 0.7982 (mt-10) cc_final: 0.7632 (mt-10) REVERT: w 219 MET cc_start: 0.8974 (mmm) cc_final: 0.8748 (mmp) REVERT: x 219 MET cc_start: 0.8980 (mmm) cc_final: 0.8638 (mmp) outliers start: 324 outliers final: 170 residues processed: 1956 average time/residue: 1.7930 time to fit residues: 4388.1491 Evaluate side-chains 1939 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1722 time to evaluate : 5.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 178 LEU Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 112 LYS Chi-restraints excluded: chain B residue 193 ASP Chi-restraints excluded: chain B residue 218 GLU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 77 THR Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 192 GLU Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 218 GLU Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 112 LYS Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 218 GLU Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 112 LYS Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 192 GLU Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 192 GLU Chi-restraints excluded: chain N residue 193 ASP Chi-restraints excluded: chain N residue 218 GLU Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 112 LYS Chi-restraints excluded: chain P residue 193 ASP Chi-restraints excluded: chain P residue 218 GLU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 193 ASP Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 218 GLU Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 112 LYS Chi-restraints excluded: chain W residue 193 ASP Chi-restraints excluded: chain W residue 218 GLU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 112 LYS Chi-restraints excluded: chain X residue 193 ASP Chi-restraints excluded: chain X residue 218 GLU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 77 THR Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 178 LEU Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 0 residue 178 LEU Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 178 LEU Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 178 LEU Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 112 LYS Chi-restraints excluded: chain 4 residue 193 ASP Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 192 GLU Chi-restraints excluded: chain 6 residue 193 ASP Chi-restraints excluded: chain 6 residue 218 GLU Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 192 GLU Chi-restraints excluded: chain 8 residue 193 ASP Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 112 LYS Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 193 ASP Chi-restraints excluded: chain c residue 218 GLU Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain d residue 178 LEU Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 178 LEU Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 178 LEU Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 112 LYS Chi-restraints excluded: chain h residue 193 ASP Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 112 LYS Chi-restraints excluded: chain k residue 193 ASP Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 112 LYS Chi-restraints excluded: chain l residue 193 ASP Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 92 VAL Chi-restraints excluded: chain n residue 178 LEU Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 193 ASP Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 218 GLU Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain s residue 178 LEU Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 92 VAL Chi-restraints excluded: chain t residue 178 LEU Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 112 LYS Chi-restraints excluded: chain u residue 193 ASP Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 193 ASP Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 193 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 454 optimal weight: 6.9990 chunk 253 optimal weight: 7.9990 chunk 680 optimal weight: 0.9980 chunk 556 optimal weight: 2.9990 chunk 225 optimal weight: 0.0870 chunk 818 optimal weight: 8.9990 chunk 884 optimal weight: 5.9990 chunk 729 optimal weight: 5.9990 chunk 811 optimal weight: 0.9990 chunk 279 optimal weight: 10.0000 chunk 656 optimal weight: 2.9990 overall best weight: 1.6164 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 196 GLN H 196 GLN L 196 GLN N 196 GLN R 196 GLN V 196 GLN 0 167 ASN 1 167 ASN 6 196 GLN 8 196 GLN c 196 GLN o 196 GLN q 196 GLN w 196 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 moved from start: 0.2391 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 70560 Z= 0.201 Angle : 0.427 4.972 95640 Z= 0.234 Chirality : 0.047 0.137 11220 Planarity : 0.004 0.038 12480 Dihedral : 5.681 85.142 10267 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 6.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.11 % Favored : 98.89 % Rotamer: Outliers : 3.71 % Allowed : 12.32 % Favored : 83.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.09), residues: 9300 helix: 1.69 (0.08), residues: 4440 sheet: -1.44 (0.10), residues: 2280 loop : 1.13 (0.13), residues: 2580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP W 125 HIS 0.004 0.001 HIS L 146 PHE 0.007 0.001 PHE q 186 TYR 0.008 0.001 TYR e 114 ARG 0.002 0.000 ARG R 94 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2033 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1768 time to evaluate : 5.720 Fit side-chains REVERT: A 119 GLU cc_start: 0.8239 (pm20) cc_final: 0.7963 (pm20) REVERT: A 156 ARG cc_start: 0.7736 (mtp-110) cc_final: 0.7431 (mtm110) REVERT: B 112 LYS cc_start: 0.8545 (OUTLIER) cc_final: 0.8212 (tppt) REVERT: B 211 GLU cc_start: 0.7889 (mt-10) cc_final: 0.7566 (mt-10) REVERT: B 228 GLN cc_start: 0.5887 (OUTLIER) cc_final: 0.5537 (mt0) REVERT: C 105 GLU cc_start: 0.8259 (mm-30) cc_final: 0.8023 (mm-30) REVERT: D 105 GLU cc_start: 0.8262 (mm-30) cc_final: 0.8021 (mm-30) REVERT: E 105 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7546 (mp0) REVERT: E 131 GLU cc_start: 0.8347 (mp0) cc_final: 0.7977 (mm-30) REVERT: E 167 ASN cc_start: 0.8511 (m110) cc_final: 0.8112 (m110) REVERT: E 211 GLU cc_start: 0.7970 (mt-10) cc_final: 0.7628 (mt-10) REVERT: F 219 MET cc_start: 0.8965 (mmm) cc_final: 0.8691 (mmp) REVERT: G 112 LYS cc_start: 0.8543 (OUTLIER) cc_final: 0.8213 (tppt) REVERT: G 199 ASN cc_start: 0.8747 (m-40) cc_final: 0.8534 (m-40) REVERT: G 211 GLU cc_start: 0.7872 (mt-10) cc_final: 0.7525 (mt-10) REVERT: G 228 GLN cc_start: 0.5894 (OUTLIER) cc_final: 0.5542 (mt0) REVERT: H 105 GLU cc_start: 0.7976 (OUTLIER) cc_final: 0.7547 (mp0) REVERT: H 131 GLU cc_start: 0.8353 (mp0) cc_final: 0.7973 (mm-30) REVERT: H 167 ASN cc_start: 0.8509 (m110) cc_final: 0.8106 (m110) REVERT: H 211 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7659 (mt-10) REVERT: I 112 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8189 (tppt) REVERT: I 211 GLU cc_start: 0.7876 (mt-10) cc_final: 0.7548 (mt-10) REVERT: I 228 GLN cc_start: 0.5902 (OUTLIER) cc_final: 0.5540 (mt0) REVERT: K 219 MET cc_start: 0.9008 (mmm) cc_final: 0.8674 (mmp) REVERT: L 105 GLU cc_start: 0.7975 (OUTLIER) cc_final: 0.7544 (mp0) REVERT: L 131 GLU cc_start: 0.8349 (mp0) cc_final: 0.7965 (mm-30) REVERT: L 167 ASN cc_start: 0.8509 (m110) cc_final: 0.8105 (m110) REVERT: L 211 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7614 (mt-10) REVERT: L 218 GLU cc_start: 0.7814 (tm-30) cc_final: 0.7460 (tt0) REVERT: L 219 MET cc_start: 0.8928 (mmm) cc_final: 0.8705 (mmp) REVERT: M 131 GLU cc_start: 0.8423 (mp0) cc_final: 0.8191 (mp0) REVERT: M 219 MET cc_start: 0.8992 (mmm) cc_final: 0.8661 (mmp) REVERT: N 105 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7535 (mp0) REVERT: N 131 GLU cc_start: 0.8354 (mp0) cc_final: 0.7976 (mm-30) REVERT: N 167 ASN cc_start: 0.8514 (m110) cc_final: 0.8109 (m110) REVERT: N 211 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7646 (mt-10) REVERT: O 219 MET cc_start: 0.8992 (mmm) cc_final: 0.8664 (mmp) REVERT: P 112 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8227 (tppt) REVERT: P 199 ASN cc_start: 0.8750 (m-40) cc_final: 0.8537 (m-40) REVERT: P 211 GLU cc_start: 0.7896 (mt-10) cc_final: 0.7567 (mt-10) REVERT: P 228 GLN cc_start: 0.5901 (OUTLIER) cc_final: 0.5544 (mt0) REVERT: Q 219 MET cc_start: 0.8992 (mmm) cc_final: 0.8661 (mmp) REVERT: R 105 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7541 (mp0) REVERT: R 131 GLU cc_start: 0.8344 (mp0) cc_final: 0.7968 (mm-30) REVERT: R 167 ASN cc_start: 0.8512 (m110) cc_final: 0.8118 (m110) REVERT: R 211 GLU cc_start: 0.7949 (mt-10) cc_final: 0.7583 (mt-10) REVERT: R 218 GLU cc_start: 0.7823 (tm-30) cc_final: 0.7462 (tt0) REVERT: R 219 MET cc_start: 0.8914 (mmm) cc_final: 0.8696 (mmp) REVERT: S 105 GLU cc_start: 0.8261 (mm-30) cc_final: 0.8023 (mm-30) REVERT: T 105 GLU cc_start: 0.8255 (mm-30) cc_final: 0.8017 (mm-30) REVERT: U 219 MET cc_start: 0.9006 (mmm) cc_final: 0.8671 (mmp) REVERT: V 105 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.7532 (mp0) REVERT: V 131 GLU cc_start: 0.8356 (mp0) cc_final: 0.7976 (mm-30) REVERT: V 167 ASN cc_start: 0.8514 (m110) cc_final: 0.8113 (m110) REVERT: V 211 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7642 (mt-10) REVERT: W 112 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8229 (tppt) REVERT: W 199 ASN cc_start: 0.8751 (m-40) cc_final: 0.8537 (m-40) REVERT: W 211 GLU cc_start: 0.7895 (mt-10) cc_final: 0.7565 (mt-10) REVERT: W 228 GLN cc_start: 0.5899 (OUTLIER) cc_final: 0.5544 (mt0) REVERT: X 112 LYS cc_start: 0.8550 (OUTLIER) cc_final: 0.8216 (tppt) REVERT: X 199 ASN cc_start: 0.8755 (m-40) cc_final: 0.8541 (m-40) REVERT: X 211 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7565 (mt-10) REVERT: X 228 GLN cc_start: 0.5891 (OUTLIER) cc_final: 0.5541 (mt0) REVERT: Z 119 GLU cc_start: 0.8231 (pm20) cc_final: 0.7958 (pm20) REVERT: Z 156 ARG cc_start: 0.7733 (mtp-110) cc_final: 0.7428 (mtm110) REVERT: 0 119 GLU cc_start: 0.8230 (pm20) cc_final: 0.7956 (pm20) REVERT: 0 156 ARG cc_start: 0.7744 (mtp-110) cc_final: 0.7435 (mtm110) REVERT: 1 119 GLU cc_start: 0.8237 (pm20) cc_final: 0.7967 (pm20) REVERT: 1 156 ARG cc_start: 0.7732 (mtp-110) cc_final: 0.7429 (mtm110) REVERT: 2 119 GLU cc_start: 0.8230 (pm20) cc_final: 0.7957 (pm20) REVERT: 2 156 ARG cc_start: 0.7743 (mtp-110) cc_final: 0.7439 (mtm110) REVERT: 3 131 GLU cc_start: 0.8410 (mp0) cc_final: 0.8170 (mp0) REVERT: 3 219 MET cc_start: 0.8990 (mmm) cc_final: 0.8654 (mmp) REVERT: 4 112 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.8186 (tppt) REVERT: 4 211 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7578 (mt-10) REVERT: 4 228 GLN cc_start: 0.5900 (OUTLIER) cc_final: 0.5539 (mt0) REVERT: 6 105 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7547 (mp0) REVERT: 6 131 GLU cc_start: 0.8343 (mp0) cc_final: 0.7968 (mm-30) REVERT: 6 167 ASN cc_start: 0.8509 (m110) cc_final: 0.8108 (m110) REVERT: 6 211 GLU cc_start: 0.7972 (mt-10) cc_final: 0.7630 (mt-10) REVERT: 7 131 GLU cc_start: 0.8410 (mp0) cc_final: 0.8169 (mp0) REVERT: 7 219 MET cc_start: 0.8962 (mmm) cc_final: 0.8685 (mmp) REVERT: 8 105 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7552 (mp0) REVERT: 8 131 GLU cc_start: 0.8335 (mp0) cc_final: 0.7952 (mm-30) REVERT: 8 167 ASN cc_start: 0.8511 (m110) cc_final: 0.8109 (m110) REVERT: 8 211 GLU cc_start: 0.7926 (mt-10) cc_final: 0.7583 (mt-10) REVERT: 8 218 GLU cc_start: 0.7804 (tm-30) cc_final: 0.7445 (tt0) REVERT: 8 219 MET cc_start: 0.8915 (mmm) cc_final: 0.8698 (mmp) REVERT: 9 131 GLU cc_start: 0.8413 (mp0) cc_final: 0.8186 (mp0) REVERT: 9 219 MET cc_start: 0.9006 (mmm) cc_final: 0.8672 (mmp) REVERT: a 105 GLU cc_start: 0.8256 (mm-30) cc_final: 0.8022 (mm-30) REVERT: b 112 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.8186 (tppt) REVERT: b 211 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7578 (mt-10) REVERT: b 228 GLN cc_start: 0.5898 (OUTLIER) cc_final: 0.5535 (mt0) REVERT: c 105 GLU cc_start: 0.7979 (OUTLIER) cc_final: 0.7549 (mp0) REVERT: c 131 GLU cc_start: 0.8346 (mp0) cc_final: 0.7963 (mm-30) REVERT: c 167 ASN cc_start: 0.8509 (m110) cc_final: 0.8107 (m110) REVERT: c 211 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7638 (mt-10) REVERT: d 119 GLU cc_start: 0.8233 (pm20) cc_final: 0.7959 (pm20) REVERT: d 156 ARG cc_start: 0.7731 (mtp-110) cc_final: 0.7430 (mtm110) REVERT: e 119 GLU cc_start: 0.8238 (pm20) cc_final: 0.7965 (pm20) REVERT: e 156 ARG cc_start: 0.7736 (mtp-110) cc_final: 0.7432 (mtm110) REVERT: f 119 GLU cc_start: 0.8238 (pm20) cc_final: 0.7964 (pm20) REVERT: f 156 ARG cc_start: 0.7736 (mtp-110) cc_final: 0.7430 (mtm110) REVERT: g 119 GLU cc_start: 0.8238 (pm20) cc_final: 0.7962 (pm20) REVERT: g 156 ARG cc_start: 0.7736 (mtp-110) cc_final: 0.7432 (mtm110) REVERT: h 112 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8186 (tppt) REVERT: h 211 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7589 (mt-10) REVERT: h 228 GLN cc_start: 0.5897 (OUTLIER) cc_final: 0.5536 (mt0) REVERT: i 105 GLU cc_start: 0.8262 (mm-30) cc_final: 0.8022 (mm-30) REVERT: k 112 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.8190 (tppt) REVERT: k 199 ASN cc_start: 0.8747 (m-40) cc_final: 0.8533 (m-40) REVERT: k 211 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7575 (mt-10) REVERT: k 228 GLN cc_start: 0.5894 (OUTLIER) cc_final: 0.5537 (mt0) REVERT: l 112 LYS cc_start: 0.8546 (OUTLIER) cc_final: 0.8200 (tppt) REVERT: l 211 GLU cc_start: 0.7901 (mt-10) cc_final: 0.7585 (mt-10) REVERT: l 228 GLN cc_start: 0.5909 (OUTLIER) cc_final: 0.5543 (mt0) REVERT: n 119 GLU cc_start: 0.8234 (pm20) cc_final: 0.7963 (pm20) REVERT: n 156 ARG cc_start: 0.7735 (mtp-110) cc_final: 0.7433 (mtm110) REVERT: o 105 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7553 (mp0) REVERT: o 131 GLU cc_start: 0.8337 (mp0) cc_final: 0.7950 (mm-30) REVERT: o 167 ASN cc_start: 0.8509 (m110) cc_final: 0.8108 (m110) REVERT: o 211 GLU cc_start: 0.7917 (mt-10) cc_final: 0.7579 (mt-10) REVERT: o 218 GLU cc_start: 0.7804 (tm-30) cc_final: 0.7445 (tt0) REVERT: o 219 MET cc_start: 0.8914 (mmm) cc_final: 0.8697 (mmp) REVERT: p 131 GLU cc_start: 0.8425 (mp0) cc_final: 0.8186 (mp0) REVERT: p 219 MET cc_start: 0.8961 (mmm) cc_final: 0.8688 (mmp) REVERT: q 105 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7528 (mp0) REVERT: q 131 GLU cc_start: 0.8350 (mp0) cc_final: 0.7964 (mm-30) REVERT: q 167 ASN cc_start: 0.8514 (m110) cc_final: 0.8109 (m110) REVERT: q 211 GLU cc_start: 0.7978 (mt-10) cc_final: 0.7645 (mt-10) REVERT: r 131 GLU cc_start: 0.8424 (mp0) cc_final: 0.8191 (mp0) REVERT: r 219 MET cc_start: 0.8964 (mmm) cc_final: 0.8692 (mmp) REVERT: s 119 GLU cc_start: 0.8231 (pm20) cc_final: 0.7957 (pm20) REVERT: s 156 ARG cc_start: 0.7736 (mtp-110) cc_final: 0.7431 (mtm110) REVERT: t 119 GLU cc_start: 0.8231 (pm20) cc_final: 0.7957 (pm20) REVERT: t 156 ARG cc_start: 0.7742 (mtp-110) cc_final: 0.7437 (mtm110) REVERT: u 112 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.8192 (tppt) REVERT: u 199 ASN cc_start: 0.8742 (m-40) cc_final: 0.8532 (m-40) REVERT: u 211 GLU cc_start: 0.7878 (mt-10) cc_final: 0.7546 (mt-10) REVERT: u 228 GLN cc_start: 0.5901 (OUTLIER) cc_final: 0.5537 (mt0) REVERT: w 105 GLU cc_start: 0.7976 (OUTLIER) cc_final: 0.7544 (mp0) REVERT: w 131 GLU cc_start: 0.8352 (mp0) cc_final: 0.7963 (mm-30) REVERT: w 167 ASN cc_start: 0.8509 (m110) cc_final: 0.8106 (m110) REVERT: w 211 GLU cc_start: 0.7952 (mt-10) cc_final: 0.7614 (mt-10) REVERT: w 218 GLU cc_start: 0.7813 (tm-30) cc_final: 0.7459 (tt0) REVERT: w 219 MET cc_start: 0.8927 (mmm) cc_final: 0.8705 (mmp) REVERT: x 131 GLU cc_start: 0.8411 (mp0) cc_final: 0.8171 (mp0) REVERT: x 219 MET cc_start: 0.8963 (mmm) cc_final: 0.8686 (mmp) outliers start: 265 outliers final: 136 residues processed: 1871 average time/residue: 1.8038 time to fit residues: 4214.2151 Evaluate side-chains 1918 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 1746 time to evaluate : 5.614 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 112 LYS Chi-restraints excluded: chain B residue 159 THR Chi-restraints excluded: chain B residue 193 ASP Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 218 GLU Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 112 LYS Chi-restraints excluded: chain G residue 159 THR Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 218 GLU Chi-restraints excluded: chain I residue 112 LYS Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 224 GLU Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 193 ASP Chi-restraints excluded: chain N residue 218 GLU Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 112 LYS Chi-restraints excluded: chain P residue 159 THR Chi-restraints excluded: chain P residue 193 ASP Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 190 THR Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 224 GLU Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 193 ASP Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 190 THR Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 224 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 218 GLU Chi-restraints excluded: chain W residue 112 LYS Chi-restraints excluded: chain W residue 159 THR Chi-restraints excluded: chain W residue 193 ASP Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 112 LYS Chi-restraints excluded: chain X residue 159 THR Chi-restraints excluded: chain X residue 193 ASP Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 224 GLU Chi-restraints excluded: chain 4 residue 112 LYS Chi-restraints excluded: chain 4 residue 159 THR Chi-restraints excluded: chain 4 residue 193 ASP Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 193 ASP Chi-restraints excluded: chain 6 residue 218 GLU Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 190 THR Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 193 ASP Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 190 THR Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 224 GLU Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 112 LYS Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 193 ASP Chi-restraints excluded: chain c residue 218 GLU Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 92 VAL Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 112 LYS Chi-restraints excluded: chain h residue 159 THR Chi-restraints excluded: chain h residue 193 ASP Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 112 LYS Chi-restraints excluded: chain k residue 159 THR Chi-restraints excluded: chain k residue 193 ASP Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 112 LYS Chi-restraints excluded: chain l residue 159 THR Chi-restraints excluded: chain l residue 193 ASP Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 92 VAL Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 193 ASP Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 190 THR Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 218 GLU Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 190 THR Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain s residue 92 VAL Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 92 VAL Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 112 LYS Chi-restraints excluded: chain u residue 159 THR Chi-restraints excluded: chain u residue 193 ASP Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 193 ASP Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 193 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 808 optimal weight: 9.9990 chunk 615 optimal weight: 9.9990 chunk 424 optimal weight: 6.9990 chunk 90 optimal weight: 10.0000 chunk 390 optimal weight: 10.0000 chunk 549 optimal weight: 1.9990 chunk 821 optimal weight: 0.9990 chunk 869 optimal weight: 9.9990 chunk 429 optimal weight: 9.9990 chunk 778 optimal weight: 10.0000 chunk 234 optimal weight: 6.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 167 ASN F 75 HIS K 75 HIS M 75 HIS O 75 HIS U 75 HIS V 167 ASN Z 167 ASN 2 167 ASN 3 75 HIS 9 75 HIS e 167 ASN f 167 ASN n 167 ASN r 75 HIS s 167 ASN t 167 ASN x 75 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8536 moved from start: 0.2800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.050 70560 Z= 0.544 Angle : 0.627 6.212 95640 Z= 0.336 Chirality : 0.056 0.187 11220 Planarity : 0.006 0.048 12480 Dihedral : 6.323 85.853 10257 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 5.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.29 % Favored : 98.71 % Rotamer: Outliers : 5.28 % Allowed : 12.30 % Favored : 82.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.13 (0.09), residues: 9300 helix: 0.80 (0.08), residues: 4500 sheet: -1.81 (0.10), residues: 2280 loop : 1.17 (0.13), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP Z 125 HIS 0.009 0.002 HIS c 146 PHE 0.012 0.003 PHE k 223 TYR 0.009 0.002 TYR H 114 ARG 0.005 0.001 ARG t 94 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2124 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 1747 time to evaluate : 5.818 Fit side-chains REVERT: A 119 GLU cc_start: 0.8216 (pm20) cc_final: 0.7980 (pm20) REVERT: B 74 ARG cc_start: 0.8383 (OUTLIER) cc_final: 0.7776 (ttm170) REVERT: B 195 ASP cc_start: 0.7116 (t70) cc_final: 0.6820 (t70) REVERT: B 218 GLU cc_start: 0.8355 (tt0) cc_final: 0.8025 (tt0) REVERT: B 228 GLN cc_start: 0.6480 (OUTLIER) cc_final: 0.5877 (mt0) REVERT: C 192 GLU cc_start: 0.8168 (OUTLIER) cc_final: 0.7481 (mp0) REVERT: C 195 ASP cc_start: 0.6946 (t70) cc_final: 0.6739 (t70) REVERT: C 199 ASN cc_start: 0.8869 (m-40) cc_final: 0.8607 (m-40) REVERT: D 192 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7479 (mp0) REVERT: D 195 ASP cc_start: 0.6948 (t70) cc_final: 0.6739 (t70) REVERT: D 199 ASN cc_start: 0.8866 (m-40) cc_final: 0.8605 (m-40) REVERT: E 105 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.7533 (mp0) REVERT: E 131 GLU cc_start: 0.8426 (mp0) cc_final: 0.8037 (mm-30) REVERT: E 167 ASN cc_start: 0.8526 (m110) cc_final: 0.8135 (m110) REVERT: E 211 GLU cc_start: 0.7943 (mt-10) cc_final: 0.7588 (mt-10) REVERT: F 192 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7501 (mp0) REVERT: F 219 MET cc_start: 0.9019 (mmm) cc_final: 0.8778 (mmp) REVERT: G 74 ARG cc_start: 0.8392 (OUTLIER) cc_final: 0.7781 (ttm170) REVERT: G 195 ASP cc_start: 0.7164 (t70) cc_final: 0.6828 (t70) REVERT: G 199 ASN cc_start: 0.8824 (m-40) cc_final: 0.8608 (m-40) REVERT: G 218 GLU cc_start: 0.8360 (tt0) cc_final: 0.8027 (tt0) REVERT: G 228 GLN cc_start: 0.6480 (OUTLIER) cc_final: 0.5873 (mt0) REVERT: H 105 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.7540 (mp0) REVERT: H 131 GLU cc_start: 0.8431 (mp0) cc_final: 0.8032 (mm-30) REVERT: H 167 ASN cc_start: 0.8522 (m110) cc_final: 0.8130 (m110) REVERT: H 211 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7624 (mt-10) REVERT: I 74 ARG cc_start: 0.8389 (OUTLIER) cc_final: 0.7792 (ttm170) REVERT: I 195 ASP cc_start: 0.7116 (t70) cc_final: 0.6823 (t70) REVERT: I 228 GLN cc_start: 0.6477 (OUTLIER) cc_final: 0.5881 (mt0) REVERT: J 192 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7454 (mp0) REVERT: J 195 ASP cc_start: 0.6934 (t70) cc_final: 0.6725 (t70) REVERT: J 199 ASN cc_start: 0.8867 (m-40) cc_final: 0.8601 (m-40) REVERT: K 192 GLU cc_start: 0.8236 (OUTLIER) cc_final: 0.7498 (mp0) REVERT: K 219 MET cc_start: 0.9036 (mmm) cc_final: 0.8803 (mmp) REVERT: L 105 GLU cc_start: 0.7962 (OUTLIER) cc_final: 0.7536 (mp0) REVERT: L 131 GLU cc_start: 0.8435 (mp0) cc_final: 0.8037 (mm-30) REVERT: L 167 ASN cc_start: 0.8520 (m110) cc_final: 0.8131 (m110) REVERT: L 211 GLU cc_start: 0.7949 (mt-10) cc_final: 0.7610 (mt-10) REVERT: L 218 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7438 (tt0) REVERT: L 219 MET cc_start: 0.8986 (mmm) cc_final: 0.8755 (mmp) REVERT: M 131 GLU cc_start: 0.8473 (mp0) cc_final: 0.8252 (mp0) REVERT: M 192 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.7503 (mp0) REVERT: M 219 MET cc_start: 0.9019 (mmm) cc_final: 0.8787 (mmp) REVERT: N 105 GLU cc_start: 0.7979 (OUTLIER) cc_final: 0.7525 (mp0) REVERT: N 131 GLU cc_start: 0.8434 (mp0) cc_final: 0.8039 (mm-30) REVERT: N 167 ASN cc_start: 0.8529 (m110) cc_final: 0.8137 (m110) REVERT: N 211 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7599 (mt-10) REVERT: O 192 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7509 (mp0) REVERT: O 219 MET cc_start: 0.9016 (mmm) cc_final: 0.8785 (mmp) REVERT: P 74 ARG cc_start: 0.8380 (OUTLIER) cc_final: 0.7770 (ttm170) REVERT: P 195 ASP cc_start: 0.7161 (t70) cc_final: 0.6825 (t70) REVERT: P 199 ASN cc_start: 0.8828 (m-40) cc_final: 0.8614 (m-40) REVERT: P 218 GLU cc_start: 0.8356 (tt0) cc_final: 0.8031 (tt0) REVERT: P 228 GLN cc_start: 0.6490 (OUTLIER) cc_final: 0.5882 (mt0) REVERT: Q 192 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.7517 (mp0) REVERT: Q 219 MET cc_start: 0.9015 (mmm) cc_final: 0.8785 (mmp) REVERT: R 105 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7492 (mp0) REVERT: R 131 GLU cc_start: 0.8432 (mp0) cc_final: 0.8041 (mm-30) REVERT: R 167 ASN cc_start: 0.8530 (m110) cc_final: 0.8141 (m110) REVERT: R 211 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7581 (mt-10) REVERT: R 218 GLU cc_start: 0.8017 (OUTLIER) cc_final: 0.7434 (tt0) REVERT: R 219 MET cc_start: 0.8963 (mmm) cc_final: 0.8732 (mmp) REVERT: S 192 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7484 (mp0) REVERT: S 195 ASP cc_start: 0.6949 (t70) cc_final: 0.6738 (t70) REVERT: S 199 ASN cc_start: 0.8869 (m-40) cc_final: 0.8607 (m-40) REVERT: T 192 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7477 (mp0) REVERT: T 195 ASP cc_start: 0.6945 (t70) cc_final: 0.6737 (t70) REVERT: T 199 ASN cc_start: 0.8868 (m-40) cc_final: 0.8606 (m-40) REVERT: U 192 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7515 (mp0) REVERT: U 219 MET cc_start: 0.9033 (mmm) cc_final: 0.8801 (mmp) REVERT: V 105 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7498 (mp0) REVERT: V 131 GLU cc_start: 0.8435 (mp0) cc_final: 0.8038 (mm-30) REVERT: V 167 ASN cc_start: 0.8496 (m-40) cc_final: 0.8120 (m110) REVERT: V 211 GLU cc_start: 0.7943 (mt-10) cc_final: 0.7597 (mt-10) REVERT: W 74 ARG cc_start: 0.8380 (OUTLIER) cc_final: 0.7769 (ttm170) REVERT: W 195 ASP cc_start: 0.7163 (t70) cc_final: 0.6825 (t70) REVERT: W 199 ASN cc_start: 0.8830 (m-40) cc_final: 0.8615 (m-40) REVERT: W 218 GLU cc_start: 0.8354 (tt0) cc_final: 0.8029 (tt0) REVERT: W 228 GLN cc_start: 0.6489 (OUTLIER) cc_final: 0.5879 (mt0) REVERT: X 74 ARG cc_start: 0.8383 (OUTLIER) cc_final: 0.7773 (ttm170) REVERT: X 195 ASP cc_start: 0.7168 (t70) cc_final: 0.6826 (t70) REVERT: X 199 ASN cc_start: 0.8837 (m-40) cc_final: 0.8618 (m-40) REVERT: X 218 GLU cc_start: 0.8355 (tt0) cc_final: 0.8024 (tt0) REVERT: X 228 GLN cc_start: 0.6484 (OUTLIER) cc_final: 0.5880 (mt0) REVERT: Y 192 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7476 (mp0) REVERT: Y 195 ASP cc_start: 0.6938 (t70) cc_final: 0.6728 (t70) REVERT: Y 199 ASN cc_start: 0.8870 (m-40) cc_final: 0.8606 (m-40) REVERT: Z 119 GLU cc_start: 0.8216 (pm20) cc_final: 0.7984 (pm20) REVERT: 0 119 GLU cc_start: 0.8217 (pm20) cc_final: 0.7981 (pm20) REVERT: 1 119 GLU cc_start: 0.8219 (pm20) cc_final: 0.7984 (pm20) REVERT: 2 119 GLU cc_start: 0.8217 (pm20) cc_final: 0.7982 (pm20) REVERT: 3 131 GLU cc_start: 0.8468 (mp0) cc_final: 0.8243 (mp0) REVERT: 3 192 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7498 (mp0) REVERT: 3 219 MET cc_start: 0.9021 (mmm) cc_final: 0.8781 (mmp) REVERT: 4 74 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.7779 (ttm170) REVERT: 4 195 ASP cc_start: 0.7109 (t70) cc_final: 0.6819 (t70) REVERT: 4 228 GLN cc_start: 0.6482 (OUTLIER) cc_final: 0.5890 (mt0) REVERT: 5 192 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7457 (mp0) REVERT: 5 195 ASP cc_start: 0.6939 (t70) cc_final: 0.6727 (t70) REVERT: 5 199 ASN cc_start: 0.8867 (m-40) cc_final: 0.8603 (m-40) REVERT: 6 105 GLU cc_start: 0.7979 (OUTLIER) cc_final: 0.7534 (mp0) REVERT: 6 131 GLU cc_start: 0.8431 (mp0) cc_final: 0.8037 (mm-30) REVERT: 6 167 ASN cc_start: 0.8526 (m110) cc_final: 0.8135 (m110) REVERT: 6 211 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7590 (mt-10) REVERT: 7 131 GLU cc_start: 0.8466 (mp0) cc_final: 0.8242 (mp0) REVERT: 7 192 GLU cc_start: 0.8233 (OUTLIER) cc_final: 0.7499 (mp0) REVERT: 7 219 MET cc_start: 0.9025 (mmm) cc_final: 0.8773 (mmp) REVERT: 8 105 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7538 (mp0) REVERT: 8 131 GLU cc_start: 0.8429 (mp0) cc_final: 0.8025 (mm-30) REVERT: 8 167 ASN cc_start: 0.8522 (m110) cc_final: 0.8128 (m110) REVERT: 8 211 GLU cc_start: 0.7918 (mt-10) cc_final: 0.7580 (mt-10) REVERT: 8 218 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7418 (tt0) REVERT: 8 219 MET cc_start: 0.8971 (mmm) cc_final: 0.8738 (mmp) REVERT: 9 131 GLU cc_start: 0.8469 (mp0) cc_final: 0.8238 (mp0) REVERT: 9 192 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.7508 (mp0) REVERT: 9 219 MET cc_start: 0.9034 (mmm) cc_final: 0.8801 (mmp) REVERT: a 192 GLU cc_start: 0.8170 (OUTLIER) cc_final: 0.7479 (mp0) REVERT: a 195 ASP cc_start: 0.6945 (t70) cc_final: 0.6735 (t70) REVERT: a 199 ASN cc_start: 0.8867 (m-40) cc_final: 0.8604 (m-40) REVERT: b 74 ARG cc_start: 0.8375 (OUTLIER) cc_final: 0.7781 (ttm170) REVERT: b 195 ASP cc_start: 0.7111 (t70) cc_final: 0.6819 (t70) REVERT: b 228 GLN cc_start: 0.6479 (OUTLIER) cc_final: 0.5886 (mt0) REVERT: c 105 GLU cc_start: 0.7926 (OUTLIER) cc_final: 0.7497 (mp0) REVERT: c 131 GLU cc_start: 0.8429 (mp0) cc_final: 0.8022 (mm-30) REVERT: c 167 ASN cc_start: 0.8524 (m110) cc_final: 0.8129 (m110) REVERT: c 211 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7590 (mt-10) REVERT: d 119 GLU cc_start: 0.8218 (pm20) cc_final: 0.7985 (pm20) REVERT: e 119 GLU cc_start: 0.8217 (pm20) cc_final: 0.7983 (pm20) REVERT: f 119 GLU cc_start: 0.8215 (pm20) cc_final: 0.7980 (pm20) REVERT: g 119 GLU cc_start: 0.8215 (pm20) cc_final: 0.7979 (pm20) REVERT: h 74 ARG cc_start: 0.8384 (OUTLIER) cc_final: 0.7786 (ttm170) REVERT: h 195 ASP cc_start: 0.7114 (t70) cc_final: 0.6820 (t70) REVERT: h 228 GLN cc_start: 0.6479 (OUTLIER) cc_final: 0.5887 (mt0) REVERT: i 192 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7482 (mp0) REVERT: i 195 ASP cc_start: 0.6950 (t70) cc_final: 0.6738 (t70) REVERT: i 199 ASN cc_start: 0.8867 (m-40) cc_final: 0.8604 (m-40) REVERT: j 192 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7478 (mp0) REVERT: j 195 ASP cc_start: 0.6943 (t70) cc_final: 0.6727 (t70) REVERT: j 199 ASN cc_start: 0.8870 (m-40) cc_final: 0.8614 (m-40) REVERT: k 74 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7782 (ttm170) REVERT: k 195 ASP cc_start: 0.7160 (t70) cc_final: 0.6826 (t70) REVERT: k 199 ASN cc_start: 0.8825 (m-40) cc_final: 0.8613 (m-40) REVERT: k 228 GLN cc_start: 0.6479 (OUTLIER) cc_final: 0.5885 (mt0) REVERT: l 74 ARG cc_start: 0.8380 (OUTLIER) cc_final: 0.7780 (ttm170) REVERT: l 195 ASP cc_start: 0.7114 (t70) cc_final: 0.6819 (t70) REVERT: l 228 GLN cc_start: 0.6487 (OUTLIER) cc_final: 0.5892 (mt0) REVERT: m 163 ASP cc_start: 0.8741 (m-30) cc_final: 0.8511 (m-30) REVERT: m 192 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7478 (mp0) REVERT: m 195 ASP cc_start: 0.6947 (t70) cc_final: 0.6727 (t70) REVERT: m 199 ASN cc_start: 0.8867 (m-40) cc_final: 0.8612 (m-40) REVERT: n 119 GLU cc_start: 0.8218 (pm20) cc_final: 0.7982 (pm20) REVERT: o 105 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7502 (mp0) REVERT: o 131 GLU cc_start: 0.8430 (mp0) cc_final: 0.8023 (mm-30) REVERT: o 167 ASN cc_start: 0.8522 (m110) cc_final: 0.8125 (m110) REVERT: o 211 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7576 (mt-10) REVERT: o 218 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7419 (tt0) REVERT: o 219 MET cc_start: 0.8971 (mmm) cc_final: 0.8738 (mmp) REVERT: p 131 GLU cc_start: 0.8469 (mp0) cc_final: 0.8242 (mp0) REVERT: p 192 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.7509 (mp0) REVERT: p 219 MET cc_start: 0.9020 (mmm) cc_final: 0.8776 (mmp) REVERT: q 105 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7495 (mp0) REVERT: q 131 GLU cc_start: 0.8438 (mp0) cc_final: 0.8037 (mm-30) REVERT: q 167 ASN cc_start: 0.8527 (m110) cc_final: 0.8133 (m110) REVERT: q 211 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7599 (mt-10) REVERT: r 131 GLU cc_start: 0.8473 (mp0) cc_final: 0.8252 (mp0) REVERT: r 192 GLU cc_start: 0.8233 (OUTLIER) cc_final: 0.7500 (mp0) REVERT: r 219 MET cc_start: 0.9019 (mmm) cc_final: 0.8778 (mmp) REVERT: s 119 GLU cc_start: 0.8216 (pm20) cc_final: 0.7984 (pm20) REVERT: t 119 GLU cc_start: 0.8219 (pm20) cc_final: 0.7981 (pm20) REVERT: u 74 ARG cc_start: 0.8389 (OUTLIER) cc_final: 0.7795 (ttm170) REVERT: u 195 ASP cc_start: 0.7168 (t70) cc_final: 0.6829 (t70) REVERT: u 199 ASN cc_start: 0.8819 (m-40) cc_final: 0.8600 (m-40) REVERT: u 228 GLN cc_start: 0.6476 (OUTLIER) cc_final: 0.5878 (mt0) REVERT: v 163 ASP cc_start: 0.8742 (m-30) cc_final: 0.8510 (m-30) REVERT: v 192 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7476 (mp0) REVERT: v 195 ASP cc_start: 0.6946 (t70) cc_final: 0.6725 (t70) REVERT: v 199 ASN cc_start: 0.8868 (m-40) cc_final: 0.8611 (m-40) REVERT: w 105 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7499 (mp0) REVERT: w 131 GLU cc_start: 0.8437 (mp0) cc_final: 0.8037 (mm-30) REVERT: w 167 ASN cc_start: 0.8524 (m110) cc_final: 0.8128 (m110) REVERT: w 211 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7611 (mt-10) REVERT: w 218 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7439 (tt0) REVERT: w 219 MET cc_start: 0.8986 (mmm) cc_final: 0.8755 (mmp) REVERT: x 131 GLU cc_start: 0.8467 (mp0) cc_final: 0.8242 (mp0) REVERT: x 192 GLU cc_start: 0.8235 (OUTLIER) cc_final: 0.7502 (mp0) REVERT: x 219 MET cc_start: 0.9026 (mmm) cc_final: 0.8773 (mmp) outliers start: 377 outliers final: 189 residues processed: 1877 average time/residue: 1.7669 time to fit residues: 4161.4063 Evaluate side-chains 1975 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 1721 time to evaluate : 5.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 178 LEU Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 159 THR Chi-restraints excluded: chain B residue 175 SER Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 77 THR Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 192 GLU Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 218 GLU Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 GLU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 159 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 218 GLU Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 175 SER Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 192 GLU Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 218 GLU Chi-restraints excluded: chain K residue 224 GLU Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 218 GLU Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 218 GLU Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 218 GLU Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 159 THR Chi-restraints excluded: chain P residue 175 SER Chi-restraints excluded: chain P residue 178 LEU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 190 THR Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain Q residue 224 GLU Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 218 GLU Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 192 GLU Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 192 GLU Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 190 THR Chi-restraints excluded: chain U residue 192 GLU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 218 GLU Chi-restraints excluded: chain U residue 224 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 218 GLU Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 159 THR Chi-restraints excluded: chain W residue 175 SER Chi-restraints excluded: chain W residue 178 LEU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 159 THR Chi-restraints excluded: chain X residue 175 SER Chi-restraints excluded: chain X residue 178 LEU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 77 THR Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 192 GLU Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 178 LEU Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 178 LEU Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 178 LEU Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 178 LEU Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 192 GLU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 218 GLU Chi-restraints excluded: chain 3 residue 224 GLU Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 159 THR Chi-restraints excluded: chain 4 residue 175 SER Chi-restraints excluded: chain 4 residue 178 LEU Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 192 GLU Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 218 GLU Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 190 THR Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 218 GLU Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 190 THR Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 218 GLU Chi-restraints excluded: chain 9 residue 224 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 192 GLU Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 175 SER Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 218 GLU Chi-restraints excluded: chain d residue 178 LEU Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 178 LEU Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 178 LEU Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 178 LEU Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 159 THR Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 192 GLU Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 192 GLU Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 159 THR Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 178 LEU Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 159 THR Chi-restraints excluded: chain l residue 175 SER Chi-restraints excluded: chain l residue 178 LEU Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 192 GLU Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 178 LEU Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 218 GLU Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 190 THR Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 218 GLU Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 190 THR Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain s residue 178 LEU Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 178 LEU Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 159 THR Chi-restraints excluded: chain u residue 175 SER Chi-restraints excluded: chain u residue 178 LEU Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 192 GLU Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 218 GLU Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 192 GLU Chi-restraints excluded: chain x residue 193 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 724 optimal weight: 0.9990 chunk 493 optimal weight: 0.9990 chunk 12 optimal weight: 4.9990 chunk 647 optimal weight: 0.9980 chunk 358 optimal weight: 0.8980 chunk 742 optimal weight: 4.9990 chunk 601 optimal weight: 4.9990 chunk 1 optimal weight: 0.9990 chunk 444 optimal weight: 1.9990 chunk 780 optimal weight: 8.9990 chunk 219 optimal weight: 6.9990 overall best weight: 0.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 179 ASN H 167 ASN H 179 ASN H 196 GLN L 179 ASN L 196 GLN N 167 ASN N 179 ASN N 196 GLN R 167 ASN R 179 ASN V 179 ASN 6 179 ASN 8 167 ASN 8 179 ASN c 179 ASN o 167 ASN o 179 ASN q 167 ASN q 179 ASN w 179 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8469 moved from start: 0.2621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 70560 Z= 0.157 Angle : 0.404 5.037 95640 Z= 0.223 Chirality : 0.045 0.134 11220 Planarity : 0.003 0.037 12480 Dihedral : 5.433 89.999 10202 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.03 % Favored : 98.97 % Rotamer: Outliers : 2.76 % Allowed : 15.38 % Favored : 81.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.09), residues: 9300 helix: 1.65 (0.08), residues: 4440 sheet: -1.73 (0.10), residues: 2280 loop : 0.94 (0.13), residues: 2580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP q 125 HIS 0.003 0.001 HIS R 146 PHE 0.006 0.001 PHE R 186 TYR 0.008 0.001 TYR n 114 ARG 0.003 0.000 ARG v 94 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1930 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 1733 time to evaluate : 5.648 Fit side-chains REVERT: A 119 GLU cc_start: 0.8216 (pm20) cc_final: 0.7847 (pm20) REVERT: B 74 ARG cc_start: 0.8414 (OUTLIER) cc_final: 0.7840 (ttm170) REVERT: B 112 LYS cc_start: 0.8528 (ttmm) cc_final: 0.8137 (tptp) REVERT: B 211 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7623 (mt-10) REVERT: B 218 GLU cc_start: 0.8317 (tt0) cc_final: 0.7999 (tt0) REVERT: B 228 GLN cc_start: 0.6366 (OUTLIER) cc_final: 0.5747 (mt0) REVERT: C 105 GLU cc_start: 0.8281 (mm-30) cc_final: 0.8023 (mm-30) REVERT: C 192 GLU cc_start: 0.8100 (mp0) cc_final: 0.7883 (mm-30) REVERT: D 105 GLU cc_start: 0.8281 (mm-30) cc_final: 0.8021 (mm-30) REVERT: D 192 GLU cc_start: 0.8108 (mp0) cc_final: 0.7899 (mm-30) REVERT: E 105 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7497 (mp0) REVERT: E 131 GLU cc_start: 0.8482 (mp0) cc_final: 0.8034 (mm-30) REVERT: E 167 ASN cc_start: 0.8507 (m110) cc_final: 0.8128 (m110) REVERT: E 211 GLU cc_start: 0.7997 (mt-10) cc_final: 0.7664 (mt-10) REVERT: F 219 MET cc_start: 0.8972 (mmm) cc_final: 0.8733 (mmp) REVERT: G 74 ARG cc_start: 0.8428 (OUTLIER) cc_final: 0.7841 (ttm170) REVERT: G 112 LYS cc_start: 0.8530 (ttmm) cc_final: 0.8149 (tptp) REVERT: G 199 ASN cc_start: 0.8664 (m-40) cc_final: 0.8444 (m-40) REVERT: G 211 GLU cc_start: 0.7907 (mt-10) cc_final: 0.7582 (mt-10) REVERT: G 218 GLU cc_start: 0.8328 (tt0) cc_final: 0.7998 (tt0) REVERT: G 228 GLN cc_start: 0.6371 (OUTLIER) cc_final: 0.5748 (mt0) REVERT: H 105 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7497 (mp0) REVERT: H 131 GLU cc_start: 0.8442 (mp0) cc_final: 0.8005 (mm-30) REVERT: H 167 ASN cc_start: 0.8484 (m-40) cc_final: 0.8130 (m110) REVERT: H 194 MET cc_start: 0.7924 (tpt) cc_final: 0.7413 (tpt) REVERT: H 211 GLU cc_start: 0.8001 (mt-10) cc_final: 0.7693 (mt-10) REVERT: I 74 ARG cc_start: 0.8420 (OUTLIER) cc_final: 0.7845 (ttm170) REVERT: I 112 LYS cc_start: 0.8531 (ttmm) cc_final: 0.8149 (tptp) REVERT: I 211 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7524 (mt-10) REVERT: I 228 GLN cc_start: 0.6377 (OUTLIER) cc_final: 0.5758 (mt0) REVERT: J 192 GLU cc_start: 0.8110 (mp0) cc_final: 0.7888 (mm-30) REVERT: K 219 MET cc_start: 0.8984 (mmm) cc_final: 0.8663 (mmp) REVERT: L 105 GLU cc_start: 0.7967 (OUTLIER) cc_final: 0.7494 (mp0) REVERT: L 131 GLU cc_start: 0.8485 (mp0) cc_final: 0.8037 (mm-30) REVERT: L 167 ASN cc_start: 0.8507 (m110) cc_final: 0.8128 (m110) REVERT: L 194 MET cc_start: 0.7924 (tpt) cc_final: 0.7416 (tpt) REVERT: L 211 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7601 (mt-10) REVERT: L 218 GLU cc_start: 0.7739 (tm-30) cc_final: 0.7355 (tt0) REVERT: L 219 MET cc_start: 0.8923 (mmm) cc_final: 0.8718 (mmp) REVERT: M 219 MET cc_start: 0.8970 (mmm) cc_final: 0.8650 (mmp) REVERT: N 105 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7489 (mp0) REVERT: N 131 GLU cc_start: 0.8458 (mp0) cc_final: 0.7998 (mm-30) REVERT: N 167 ASN cc_start: 0.8488 (m-40) cc_final: 0.8134 (m110) REVERT: N 194 MET cc_start: 0.7940 (tpt) cc_final: 0.7423 (tpt) REVERT: N 211 GLU cc_start: 0.8009 (mt-10) cc_final: 0.7683 (mt-10) REVERT: O 219 MET cc_start: 0.8971 (mmm) cc_final: 0.8652 (mmp) REVERT: P 74 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.7836 (ttm170) REVERT: P 112 LYS cc_start: 0.8551 (ttmm) cc_final: 0.8164 (tptp) REVERT: P 199 ASN cc_start: 0.8669 (m-40) cc_final: 0.8433 (m-40) REVERT: P 211 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7622 (mt-10) REVERT: P 218 GLU cc_start: 0.8320 (tt0) cc_final: 0.8003 (tt0) REVERT: P 228 GLN cc_start: 0.6371 (OUTLIER) cc_final: 0.5749 (mt0) REVERT: Q 219 MET cc_start: 0.8971 (mmm) cc_final: 0.8652 (mmp) REVERT: R 105 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7496 (mp0) REVERT: R 131 GLU cc_start: 0.8438 (mp0) cc_final: 0.8005 (mm-30) REVERT: R 167 ASN cc_start: 0.8508 (m-40) cc_final: 0.8151 (m110) REVERT: R 211 GLU cc_start: 0.7932 (mt-10) cc_final: 0.7574 (mt-10) REVERT: R 218 GLU cc_start: 0.7745 (tm-30) cc_final: 0.7361 (tt0) REVERT: R 219 MET cc_start: 0.8913 (mmm) cc_final: 0.8711 (mmp) REVERT: S 105 GLU cc_start: 0.8284 (mm-30) cc_final: 0.8024 (mm-30) REVERT: S 192 GLU cc_start: 0.8106 (mp0) cc_final: 0.7894 (mm-30) REVERT: T 105 GLU cc_start: 0.8276 (mm-30) cc_final: 0.8018 (mm-30) REVERT: T 192 GLU cc_start: 0.8104 (mp0) cc_final: 0.7886 (mm-30) REVERT: U 219 MET cc_start: 0.8985 (mmm) cc_final: 0.8662 (mmp) REVERT: V 105 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.7490 (mp0) REVERT: V 131 GLU cc_start: 0.8459 (mp0) cc_final: 0.7995 (mm-30) REVERT: V 167 ASN cc_start: 0.8490 (m-40) cc_final: 0.8141 (m110) REVERT: V 211 GLU cc_start: 0.8004 (mt-10) cc_final: 0.7681 (mt-10) REVERT: W 74 ARG cc_start: 0.8413 (OUTLIER) cc_final: 0.7835 (ttm170) REVERT: W 112 LYS cc_start: 0.8550 (ttmm) cc_final: 0.8163 (tptp) REVERT: W 199 ASN cc_start: 0.8671 (m-40) cc_final: 0.8433 (m-40) REVERT: W 211 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7614 (mt-10) REVERT: W 218 GLU cc_start: 0.8319 (tt0) cc_final: 0.7997 (tt0) REVERT: W 228 GLN cc_start: 0.6369 (OUTLIER) cc_final: 0.5746 (mt0) REVERT: X 74 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.7839 (ttm170) REVERT: X 112 LYS cc_start: 0.8529 (ttmm) cc_final: 0.8138 (tptp) REVERT: X 199 ASN cc_start: 0.8675 (m-40) cc_final: 0.8451 (m-40) REVERT: X 211 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7620 (mt-10) REVERT: X 218 GLU cc_start: 0.8316 (tt0) cc_final: 0.7993 (tt0) REVERT: X 228 GLN cc_start: 0.6369 (OUTLIER) cc_final: 0.5749 (mt0) REVERT: Y 192 GLU cc_start: 0.8101 (mp0) cc_final: 0.7882 (mm-30) REVERT: Z 119 GLU cc_start: 0.8148 (pm20) cc_final: 0.7790 (pm20) REVERT: 0 119 GLU cc_start: 0.8216 (pm20) cc_final: 0.7852 (pm20) REVERT: 1 119 GLU cc_start: 0.8219 (pm20) cc_final: 0.7857 (pm20) REVERT: 2 119 GLU cc_start: 0.8217 (pm20) cc_final: 0.7856 (pm20) REVERT: 3 219 MET cc_start: 0.8970 (mmm) cc_final: 0.8647 (mmp) REVERT: 4 74 ARG cc_start: 0.8403 (OUTLIER) cc_final: 0.7834 (ttm170) REVERT: 4 112 LYS cc_start: 0.8529 (ttmm) cc_final: 0.8137 (tptp) REVERT: 4 211 GLU cc_start: 0.7855 (mt-10) cc_final: 0.7550 (mt-10) REVERT: 4 228 GLN cc_start: 0.6373 (OUTLIER) cc_final: 0.5759 (mt0) REVERT: 5 192 GLU cc_start: 0.8113 (mp0) cc_final: 0.7889 (mm-30) REVERT: 6 105 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7496 (mp0) REVERT: 6 131 GLU cc_start: 0.8438 (mp0) cc_final: 0.8003 (mm-30) REVERT: 6 167 ASN cc_start: 0.8505 (m110) cc_final: 0.8127 (m110) REVERT: 6 211 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7667 (mt-10) REVERT: 7 219 MET cc_start: 0.8969 (mmm) cc_final: 0.8724 (mmp) REVERT: 8 105 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7509 (mp0) REVERT: 8 131 GLU cc_start: 0.8434 (mp0) cc_final: 0.7996 (mm-30) REVERT: 8 167 ASN cc_start: 0.8479 (m-40) cc_final: 0.8125 (m110) REVERT: 8 211 GLU cc_start: 0.7901 (mt-10) cc_final: 0.7572 (mt-10) REVERT: 8 218 GLU cc_start: 0.7731 (tm-30) cc_final: 0.7339 (tt0) REVERT: 8 219 MET cc_start: 0.8915 (mmm) cc_final: 0.8712 (mmp) REVERT: 9 219 MET cc_start: 0.8985 (mmm) cc_final: 0.8663 (mmp) REVERT: a 105 GLU cc_start: 0.8278 (mm-30) cc_final: 0.8020 (mm-30) REVERT: a 192 GLU cc_start: 0.8102 (mp0) cc_final: 0.7880 (mm-30) REVERT: b 74 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.7837 (ttm170) REVERT: b 112 LYS cc_start: 0.8530 (ttmm) cc_final: 0.8137 (tptp) REVERT: b 211 GLU cc_start: 0.7856 (mt-10) cc_final: 0.7548 (mt-10) REVERT: b 228 GLN cc_start: 0.6370 (OUTLIER) cc_final: 0.5753 (mt0) REVERT: c 105 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.7510 (mp0) REVERT: c 131 GLU cc_start: 0.8446 (mp0) cc_final: 0.7981 (mm-30) REVERT: c 167 ASN cc_start: 0.8510 (m110) cc_final: 0.8124 (m110) REVERT: c 211 GLU cc_start: 0.7981 (mt-10) cc_final: 0.7676 (mt-10) REVERT: d 119 GLU cc_start: 0.8213 (pm20) cc_final: 0.7851 (pm20) REVERT: e 119 GLU cc_start: 0.8218 (pm20) cc_final: 0.7853 (pm20) REVERT: f 119 GLU cc_start: 0.8219 (pm20) cc_final: 0.7850 (pm20) REVERT: g 119 GLU cc_start: 0.8220 (pm20) cc_final: 0.7852 (pm20) REVERT: h 74 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7840 (ttm170) REVERT: h 112 LYS cc_start: 0.8528 (ttmm) cc_final: 0.8140 (tptp) REVERT: h 211 GLU cc_start: 0.7868 (mt-10) cc_final: 0.7565 (mt-10) REVERT: h 228 GLN cc_start: 0.6371 (OUTLIER) cc_final: 0.5758 (mt0) REVERT: i 105 GLU cc_start: 0.8283 (mm-30) cc_final: 0.8022 (mm-30) REVERT: i 192 GLU cc_start: 0.8110 (mp0) cc_final: 0.7893 (mm-30) REVERT: j 192 GLU cc_start: 0.8107 (mp0) cc_final: 0.7886 (mm-30) REVERT: k 74 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.7837 (ttm170) REVERT: k 112 LYS cc_start: 0.8530 (ttmm) cc_final: 0.8136 (tptp) REVERT: k 199 ASN cc_start: 0.8668 (m-40) cc_final: 0.8437 (m-40) REVERT: k 211 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7550 (mt-10) REVERT: k 228 GLN cc_start: 0.6367 (OUTLIER) cc_final: 0.5753 (mt0) REVERT: l 74 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.7835 (ttm170) REVERT: l 112 LYS cc_start: 0.8549 (ttmm) cc_final: 0.8166 (tptp) REVERT: l 211 GLU cc_start: 0.7870 (mt-10) cc_final: 0.7559 (mt-10) REVERT: l 228 GLN cc_start: 0.6379 (OUTLIER) cc_final: 0.5764 (mt0) REVERT: m 192 GLU cc_start: 0.8108 (mp0) cc_final: 0.7890 (mm-30) REVERT: n 119 GLU cc_start: 0.8218 (pm20) cc_final: 0.7858 (pm20) REVERT: o 105 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7511 (mp0) REVERT: o 131 GLU cc_start: 0.8479 (mp0) cc_final: 0.8021 (mm-30) REVERT: o 167 ASN cc_start: 0.8479 (m-40) cc_final: 0.8119 (m110) REVERT: o 211 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7571 (mt-10) REVERT: o 218 GLU cc_start: 0.7732 (tm-30) cc_final: 0.7339 (tt0) REVERT: o 219 MET cc_start: 0.8914 (mmm) cc_final: 0.8712 (mmp) REVERT: p 219 MET cc_start: 0.8975 (mmm) cc_final: 0.8730 (mmp) REVERT: q 105 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7487 (mp0) REVERT: q 131 GLU cc_start: 0.8454 (mp0) cc_final: 0.7993 (mm-30) REVERT: q 167 ASN cc_start: 0.8485 (m-40) cc_final: 0.8128 (m110) REVERT: q 211 GLU cc_start: 0.8010 (mt-10) cc_final: 0.7685 (mt-10) REVERT: r 219 MET cc_start: 0.8970 (mmm) cc_final: 0.8731 (mmp) REVERT: s 119 GLU cc_start: 0.8212 (pm20) cc_final: 0.7849 (pm20) REVERT: t 119 GLU cc_start: 0.8220 (pm20) cc_final: 0.7853 (pm20) REVERT: u 74 ARG cc_start: 0.8418 (OUTLIER) cc_final: 0.7851 (ttm170) REVERT: u 112 LYS cc_start: 0.8531 (ttmm) cc_final: 0.8151 (tptp) REVERT: u 199 ASN cc_start: 0.8661 (m-40) cc_final: 0.8442 (m-40) REVERT: u 211 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7526 (mt-10) REVERT: u 228 GLN cc_start: 0.6374 (OUTLIER) cc_final: 0.5755 (mt0) REVERT: v 192 GLU cc_start: 0.8105 (mp0) cc_final: 0.7894 (mm-30) REVERT: w 105 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7498 (mp0) REVERT: w 131 GLU cc_start: 0.8453 (mp0) cc_final: 0.7995 (mm-30) REVERT: w 167 ASN cc_start: 0.8511 (m110) cc_final: 0.8126 (m110) REVERT: w 211 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7602 (mt-10) REVERT: w 218 GLU cc_start: 0.7737 (tm-30) cc_final: 0.7353 (tt0) REVERT: w 219 MET cc_start: 0.8923 (mmm) cc_final: 0.8719 (mmp) REVERT: x 219 MET cc_start: 0.8968 (mmm) cc_final: 0.8726 (mmp) outliers start: 197 outliers final: 89 residues processed: 1808 average time/residue: 1.7566 time to fit residues: 3989.6389 Evaluate side-chains 1810 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 1685 time to evaluate : 5.704 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 218 GLU Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 218 GLU Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 218 GLU Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 218 GLU Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 218 GLU Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 218 GLU Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 218 GLU Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 218 GLU Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 218 GLU Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 218 GLU Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 218 GLU Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 92 VAL Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 218 GLU Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain s residue 92 VAL Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 193 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 292 optimal weight: 7.9990 chunk 783 optimal weight: 0.6980 chunk 171 optimal weight: 1.9990 chunk 510 optimal weight: 9.9990 chunk 214 optimal weight: 3.9990 chunk 870 optimal weight: 6.9990 chunk 722 optimal weight: 6.9990 chunk 403 optimal weight: 3.9990 chunk 72 optimal weight: 0.3980 chunk 288 optimal weight: 2.9990 chunk 457 optimal weight: 8.9990 overall best weight: 2.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 96 ASN E 167 ASN E 179 ASN H 179 ASN L 167 ASN L 179 ASN N 179 ASN R 179 ASN S 96 ASN V 179 ASN 6 167 ASN 6 179 ASN 8 179 ASN c 179 ASN o 179 ASN q 179 ASN v 96 ASN w 179 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8491 moved from start: 0.2726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 70560 Z= 0.239 Angle : 0.449 4.940 95640 Z= 0.243 Chirality : 0.047 0.135 11220 Planarity : 0.004 0.037 12480 Dihedral : 5.480 89.968 10188 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 5.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.39 % Favored : 98.61 % Rotamer: Outliers : 3.70 % Allowed : 14.92 % Favored : 81.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.72 (0.09), residues: 9300 helix: 1.61 (0.08), residues: 4440 sheet: -1.78 (0.10), residues: 2280 loop : 1.01 (0.13), residues: 2580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP w 125 HIS 0.004 0.001 HIS o 146 PHE 0.007 0.001 PHE U 95 TYR 0.008 0.001 TYR A 114 ARG 0.002 0.000 ARG e 94 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2010 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 1746 time to evaluate : 5.752 Fit side-chains REVERT: A 119 GLU cc_start: 0.8170 (pm20) cc_final: 0.7896 (pm20) REVERT: B 74 ARG cc_start: 0.8426 (OUTLIER) cc_final: 0.7848 (ttm170) REVERT: B 211 GLU cc_start: 0.7975 (mt-10) cc_final: 0.7682 (mt-10) REVERT: B 218 GLU cc_start: 0.8334 (tt0) cc_final: 0.8010 (tt0) REVERT: B 228 GLN cc_start: 0.6380 (OUTLIER) cc_final: 0.5755 (mt0) REVERT: C 105 GLU cc_start: 0.8287 (mm-30) cc_final: 0.8024 (mm-30) REVERT: C 192 GLU cc_start: 0.8150 (mp0) cc_final: 0.7921 (mm-30) REVERT: D 105 GLU cc_start: 0.8288 (mm-30) cc_final: 0.8012 (mm-30) REVERT: D 192 GLU cc_start: 0.8157 (mp0) cc_final: 0.7939 (mm-30) REVERT: E 105 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7542 (mp0) REVERT: E 131 GLU cc_start: 0.8396 (mp0) cc_final: 0.7972 (mm-30) REVERT: E 167 ASN cc_start: 0.8483 (m-40) cc_final: 0.8110 (m110) REVERT: E 211 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7648 (mt-10) REVERT: F 105 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.7835 (mp0) REVERT: F 192 GLU cc_start: 0.8212 (OUTLIER) cc_final: 0.7578 (mp0) REVERT: F 219 MET cc_start: 0.8959 (mmm) cc_final: 0.8700 (mmp) REVERT: G 74 ARG cc_start: 0.8438 (OUTLIER) cc_final: 0.7854 (ttm170) REVERT: G 211 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7653 (mt-10) REVERT: G 218 GLU cc_start: 0.8344 (tt0) cc_final: 0.8015 (tt0) REVERT: G 228 GLN cc_start: 0.6389 (OUTLIER) cc_final: 0.5757 (mt0) REVERT: H 105 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7548 (mp0) REVERT: H 131 GLU cc_start: 0.8401 (mp0) cc_final: 0.7968 (mm-30) REVERT: H 167 ASN cc_start: 0.8481 (m-40) cc_final: 0.8115 (m110) REVERT: H 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7684 (mt-10) REVERT: I 74 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.7855 (ttm170) REVERT: I 211 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7584 (mt-10) REVERT: I 228 GLN cc_start: 0.6390 (OUTLIER) cc_final: 0.5764 (mt0) REVERT: J 192 GLU cc_start: 0.8158 (mp0) cc_final: 0.7923 (mm-30) REVERT: K 105 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7845 (mp0) REVERT: K 192 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7575 (mp0) REVERT: K 219 MET cc_start: 0.8996 (mmm) cc_final: 0.8766 (mmp) REVERT: K 224 GLU cc_start: 0.7251 (OUTLIER) cc_final: 0.6965 (tp30) REVERT: L 105 GLU cc_start: 0.7979 (OUTLIER) cc_final: 0.7550 (mp0) REVERT: L 131 GLU cc_start: 0.8403 (mp0) cc_final: 0.7979 (mm-30) REVERT: L 167 ASN cc_start: 0.8481 (m-40) cc_final: 0.8104 (m110) REVERT: L 211 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7610 (mt-10) REVERT: L 218 GLU cc_start: 0.7779 (tm-30) cc_final: 0.7362 (tt0) REVERT: L 219 MET cc_start: 0.8924 (mmm) cc_final: 0.8715 (mmp) REVERT: M 105 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.7845 (mp0) REVERT: M 192 GLU cc_start: 0.8210 (OUTLIER) cc_final: 0.7580 (mp0) REVERT: M 219 MET cc_start: 0.8984 (mmm) cc_final: 0.8752 (mmp) REVERT: M 224 GLU cc_start: 0.7250 (OUTLIER) cc_final: 0.6962 (tp30) REVERT: N 105 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7539 (mp0) REVERT: N 131 GLU cc_start: 0.8403 (mp0) cc_final: 0.7979 (mm-30) REVERT: N 167 ASN cc_start: 0.8485 (m-40) cc_final: 0.8121 (m110) REVERT: N 211 GLU cc_start: 0.8003 (mt-10) cc_final: 0.7670 (mt-10) REVERT: O 105 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7860 (mp0) REVERT: O 192 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.7590 (mp0) REVERT: O 219 MET cc_start: 0.8972 (mmm) cc_final: 0.8730 (mmp) REVERT: O 224 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.6963 (tp30) REVERT: P 74 ARG cc_start: 0.8434 (OUTLIER) cc_final: 0.7849 (ttm170) REVERT: P 199 ASN cc_start: 0.8729 (m-40) cc_final: 0.8510 (m-40) REVERT: P 211 GLU cc_start: 0.7976 (mt-10) cc_final: 0.7684 (mt-10) REVERT: P 218 GLU cc_start: 0.8344 (tt0) cc_final: 0.8018 (tt0) REVERT: P 228 GLN cc_start: 0.6390 (OUTLIER) cc_final: 0.5760 (mt0) REVERT: Q 105 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7861 (mp0) REVERT: Q 192 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7596 (mp0) REVERT: Q 219 MET cc_start: 0.8987 (mmm) cc_final: 0.8750 (mmp) REVERT: Q 224 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.6969 (tp30) REVERT: R 105 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7545 (mp0) REVERT: R 131 GLU cc_start: 0.8398 (mp0) cc_final: 0.7970 (mm-30) REVERT: R 167 ASN cc_start: 0.8484 (m-40) cc_final: 0.8121 (m110) REVERT: R 211 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7584 (mt-10) REVERT: R 218 GLU cc_start: 0.7783 (tm-30) cc_final: 0.7355 (tt0) REVERT: R 219 MET cc_start: 0.8911 (mmm) cc_final: 0.8701 (mmp) REVERT: S 105 GLU cc_start: 0.8289 (mm-30) cc_final: 0.8024 (mm-30) REVERT: S 192 GLU cc_start: 0.8158 (mp0) cc_final: 0.7929 (mm-30) REVERT: T 105 GLU cc_start: 0.8283 (mm-30) cc_final: 0.8011 (mm-30) REVERT: T 192 GLU cc_start: 0.8150 (mp0) cc_final: 0.7929 (mm-30) REVERT: U 105 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7846 (mp0) REVERT: U 192 GLU cc_start: 0.8222 (OUTLIER) cc_final: 0.7591 (mp0) REVERT: U 219 MET cc_start: 0.8997 (mmm) cc_final: 0.8765 (mmp) REVERT: U 224 GLU cc_start: 0.7252 (OUTLIER) cc_final: 0.6965 (tp30) REVERT: V 105 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7538 (mp0) REVERT: V 131 GLU cc_start: 0.8404 (mp0) cc_final: 0.7978 (mm-30) REVERT: V 167 ASN cc_start: 0.8486 (m-40) cc_final: 0.8128 (m110) REVERT: V 211 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7664 (mt-10) REVERT: W 74 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.7850 (ttm170) REVERT: W 199 ASN cc_start: 0.8729 (m-40) cc_final: 0.8512 (m-40) REVERT: W 211 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7678 (mt-10) REVERT: W 218 GLU cc_start: 0.8340 (tt0) cc_final: 0.8014 (tt0) REVERT: W 228 GLN cc_start: 0.6388 (OUTLIER) cc_final: 0.5757 (mt0) REVERT: X 74 ARG cc_start: 0.8426 (OUTLIER) cc_final: 0.7846 (ttm170) REVERT: X 199 ASN cc_start: 0.8742 (m-40) cc_final: 0.8518 (m-40) REVERT: X 211 GLU cc_start: 0.7978 (mt-10) cc_final: 0.7682 (mt-10) REVERT: X 218 GLU cc_start: 0.8332 (tt0) cc_final: 0.8006 (tt0) REVERT: X 228 GLN cc_start: 0.6384 (OUTLIER) cc_final: 0.5758 (mt0) REVERT: Y 192 GLU cc_start: 0.8149 (mp0) cc_final: 0.7919 (mm-30) REVERT: Z 119 GLU cc_start: 0.8166 (pm20) cc_final: 0.7889 (pm20) REVERT: 0 119 GLU cc_start: 0.8172 (pm20) cc_final: 0.7897 (pm20) REVERT: 1 119 GLU cc_start: 0.8174 (pm20) cc_final: 0.7898 (pm20) REVERT: 2 119 GLU cc_start: 0.8172 (pm20) cc_final: 0.7899 (pm20) REVERT: 3 105 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7876 (mp0) REVERT: 3 192 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7580 (mp0) REVERT: 3 219 MET cc_start: 0.8970 (mmm) cc_final: 0.8725 (mmp) REVERT: 3 224 GLU cc_start: 0.7245 (OUTLIER) cc_final: 0.6954 (tp30) REVERT: 4 74 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.7846 (ttm170) REVERT: 4 211 GLU cc_start: 0.7902 (mt-10) cc_final: 0.7613 (mt-10) REVERT: 4 228 GLN cc_start: 0.6385 (OUTLIER) cc_final: 0.5765 (mt0) REVERT: 5 192 GLU cc_start: 0.8160 (mp0) cc_final: 0.7924 (mm-30) REVERT: 6 105 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7544 (mp0) REVERT: 6 131 GLU cc_start: 0.8398 (mp0) cc_final: 0.7969 (mm-30) REVERT: 6 167 ASN cc_start: 0.8482 (m-40) cc_final: 0.8110 (m110) REVERT: 6 211 GLU cc_start: 0.7992 (mt-10) cc_final: 0.7652 (mt-10) REVERT: 7 105 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7875 (mp0) REVERT: 7 192 GLU cc_start: 0.8208 (OUTLIER) cc_final: 0.7580 (mp0) REVERT: 7 219 MET cc_start: 0.8960 (mmm) cc_final: 0.8696 (mmp) REVERT: 8 105 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7554 (mp0) REVERT: 8 131 GLU cc_start: 0.8398 (mp0) cc_final: 0.7960 (mm-30) REVERT: 8 167 ASN cc_start: 0.8477 (m-40) cc_final: 0.8112 (m110) REVERT: 8 211 GLU cc_start: 0.7927 (mt-10) cc_final: 0.7577 (mt-10) REVERT: 8 218 GLU cc_start: 0.7776 (tm-30) cc_final: 0.7342 (tt0) REVERT: 8 219 MET cc_start: 0.8914 (mmm) cc_final: 0.8707 (mmp) REVERT: 9 105 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7854 (mp0) REVERT: 9 192 GLU cc_start: 0.8211 (OUTLIER) cc_final: 0.7581 (mp0) REVERT: 9 219 MET cc_start: 0.8997 (mmm) cc_final: 0.8765 (mmp) REVERT: 9 224 GLU cc_start: 0.7252 (OUTLIER) cc_final: 0.6961 (tp30) REVERT: a 105 GLU cc_start: 0.8283 (mm-30) cc_final: 0.8021 (mm-30) REVERT: a 192 GLU cc_start: 0.8153 (mp0) cc_final: 0.7918 (mm-30) REVERT: b 74 ARG cc_start: 0.8413 (OUTLIER) cc_final: 0.7848 (ttm170) REVERT: b 211 GLU cc_start: 0.7902 (mt-10) cc_final: 0.7610 (mt-10) REVERT: b 228 GLN cc_start: 0.6384 (OUTLIER) cc_final: 0.5760 (mt0) REVERT: c 105 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7556 (mp0) REVERT: c 131 GLU cc_start: 0.8398 (mp0) cc_final: 0.7958 (mm-30) REVERT: c 167 ASN cc_start: 0.8512 (m110) cc_final: 0.8119 (m110) REVERT: c 211 GLU cc_start: 0.7972 (mt-10) cc_final: 0.7661 (mt-10) REVERT: d 119 GLU cc_start: 0.8168 (pm20) cc_final: 0.7896 (pm20) REVERT: e 119 GLU cc_start: 0.8172 (pm20) cc_final: 0.7897 (pm20) REVERT: f 119 GLU cc_start: 0.8174 (pm20) cc_final: 0.7898 (pm20) REVERT: g 119 GLU cc_start: 0.8173 (pm20) cc_final: 0.7896 (pm20) REVERT: h 74 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.7851 (ttm170) REVERT: h 211 GLU cc_start: 0.7917 (mt-10) cc_final: 0.7625 (mt-10) REVERT: h 228 GLN cc_start: 0.6382 (OUTLIER) cc_final: 0.5765 (mt0) REVERT: i 105 GLU cc_start: 0.8290 (mm-30) cc_final: 0.8015 (mm-30) REVERT: i 192 GLU cc_start: 0.8156 (mp0) cc_final: 0.7930 (mm-30) REVERT: j 192 GLU cc_start: 0.8153 (mp0) cc_final: 0.7924 (mm-30) REVERT: k 74 ARG cc_start: 0.8413 (OUTLIER) cc_final: 0.7848 (ttm170) REVERT: k 211 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7613 (mt-10) REVERT: k 228 GLN cc_start: 0.6382 (OUTLIER) cc_final: 0.5760 (mt0) REVERT: l 74 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7844 (ttm170) REVERT: l 211 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7619 (mt-10) REVERT: l 228 GLN cc_start: 0.6393 (OUTLIER) cc_final: 0.5771 (mt0) REVERT: m 192 GLU cc_start: 0.8159 (mp0) cc_final: 0.7928 (mm-30) REVERT: n 119 GLU cc_start: 0.8170 (pm20) cc_final: 0.7899 (pm20) REVERT: o 105 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7557 (mp0) REVERT: o 131 GLU cc_start: 0.8397 (mp0) cc_final: 0.7963 (mm-30) REVERT: o 167 ASN cc_start: 0.8476 (m-40) cc_final: 0.8109 (m110) REVERT: o 211 GLU cc_start: 0.7926 (mt-10) cc_final: 0.7582 (mt-10) REVERT: o 218 GLU cc_start: 0.7776 (tm-30) cc_final: 0.7341 (tt0) REVERT: o 219 MET cc_start: 0.8914 (mmm) cc_final: 0.8705 (mmp) REVERT: p 105 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7867 (mp0) REVERT: p 192 GLU cc_start: 0.8217 (OUTLIER) cc_final: 0.7588 (mp0) REVERT: p 219 MET cc_start: 0.8967 (mmm) cc_final: 0.8706 (mmp) REVERT: q 105 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7537 (mp0) REVERT: q 131 GLU cc_start: 0.8405 (mp0) cc_final: 0.7971 (mm-30) REVERT: q 167 ASN cc_start: 0.8484 (m-40) cc_final: 0.8117 (m110) REVERT: q 211 GLU cc_start: 0.8003 (mt-10) cc_final: 0.7669 (mt-10) REVERT: r 105 GLU cc_start: 0.8058 (OUTLIER) cc_final: 0.7843 (mp0) REVERT: r 192 GLU cc_start: 0.8205 (OUTLIER) cc_final: 0.7576 (mp0) REVERT: r 219 MET cc_start: 0.8957 (mmm) cc_final: 0.8699 (mmp) REVERT: s 119 GLU cc_start: 0.8165 (pm20) cc_final: 0.7890 (pm20) REVERT: t 119 GLU cc_start: 0.8173 (pm20) cc_final: 0.7897 (pm20) REVERT: u 74 ARG cc_start: 0.8430 (OUTLIER) cc_final: 0.7862 (ttm170) REVERT: u 211 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7586 (mt-10) REVERT: u 228 GLN cc_start: 0.6387 (OUTLIER) cc_final: 0.5760 (mt0) REVERT: v 192 GLU cc_start: 0.8159 (mp0) cc_final: 0.7933 (mm-30) REVERT: w 105 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7553 (mp0) REVERT: w 131 GLU cc_start: 0.8404 (mp0) cc_final: 0.7970 (mm-30) REVERT: w 167 ASN cc_start: 0.8515 (m110) cc_final: 0.8118 (m110) REVERT: w 211 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7610 (mt-10) REVERT: w 218 GLU cc_start: 0.7777 (tm-30) cc_final: 0.7361 (tt0) REVERT: w 219 MET cc_start: 0.8925 (mmm) cc_final: 0.8715 (mmp) REVERT: x 105 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7875 (mp0) REVERT: x 192 GLU cc_start: 0.8210 (OUTLIER) cc_final: 0.7580 (mp0) REVERT: x 219 MET cc_start: 0.8960 (mmm) cc_final: 0.8696 (mmp) outliers start: 264 outliers final: 167 residues processed: 1839 average time/residue: 1.7632 time to fit residues: 4071.2582 Evaluate side-chains 1951 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1717 time to evaluate : 5.700 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 159 THR Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 77 THR Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 218 GLU Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 105 GLU Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 GLU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 159 THR Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 218 GLU Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 105 GLU Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 218 GLU Chi-restraints excluded: chain K residue 224 GLU Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain M residue 105 GLU Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 218 GLU Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 193 ASP Chi-restraints excluded: chain N residue 218 GLU Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 159 THR Chi-restraints excluded: chain P residue 178 LEU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 105 GLU Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 190 THR Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain Q residue 224 GLU Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 193 ASP Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 105 GLU Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 190 THR Chi-restraints excluded: chain U residue 192 GLU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 218 GLU Chi-restraints excluded: chain U residue 224 GLU Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 218 GLU Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 159 THR Chi-restraints excluded: chain W residue 178 LEU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 159 THR Chi-restraints excluded: chain X residue 178 LEU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 77 THR Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 105 GLU Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 192 GLU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 218 GLU Chi-restraints excluded: chain 3 residue 224 GLU Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 159 THR Chi-restraints excluded: chain 4 residue 178 LEU Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 193 ASP Chi-restraints excluded: chain 6 residue 218 GLU Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 190 THR Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 193 ASP Chi-restraints excluded: chain 9 residue 105 GLU Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 190 THR Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 218 GLU Chi-restraints excluded: chain 9 residue 224 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 193 ASP Chi-restraints excluded: chain c residue 218 GLU Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 92 VAL Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 159 THR Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 159 THR Chi-restraints excluded: chain k residue 178 LEU Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 159 THR Chi-restraints excluded: chain l residue 178 LEU Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 92 VAL Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 193 ASP Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 190 THR Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 218 GLU Chi-restraints excluded: chain r residue 105 GLU Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 190 THR Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain s residue 92 VAL Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 92 VAL Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 159 THR Chi-restraints excluded: chain u residue 178 LEU Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 193 ASP Chi-restraints excluded: chain x residue 105 GLU Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 192 GLU Chi-restraints excluded: chain x residue 193 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 839 optimal weight: 8.9990 chunk 98 optimal weight: 10.0000 chunk 496 optimal weight: 7.9990 chunk 635 optimal weight: 0.7980 chunk 492 optimal weight: 5.9990 chunk 733 optimal weight: 9.9990 chunk 486 optimal weight: 3.9990 chunk 867 optimal weight: 4.9990 chunk 542 optimal weight: 0.8980 chunk 528 optimal weight: 6.9990 chunk 400 optimal weight: 4.9990 overall best weight: 3.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 179 ASN E 196 GLN H 179 ASN H 196 GLN L 179 ASN L 196 GLN N 179 ASN N 196 GLN R 179 ASN R 196 GLN V 179 ASN V 196 GLN 6 179 ASN 6 196 GLN 8 179 ASN 8 196 GLN c 167 ASN c 179 ASN c 196 GLN o 179 ASN o 196 GLN q 179 ASN q 196 GLN w 167 ASN w 179 ASN w 196 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8511 moved from start: 0.2832 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 70560 Z= 0.341 Angle : 0.511 5.464 95640 Z= 0.275 Chirality : 0.050 0.137 11220 Planarity : 0.005 0.041 12480 Dihedral : 5.644 87.008 10188 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 5.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.75 % Favored : 98.25 % Rotamer: Outliers : 3.98 % Allowed : 14.51 % Favored : 81.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.47 (0.09), residues: 9300 helix: 1.25 (0.08), residues: 4500 sheet: -1.87 (0.10), residues: 2280 loop : 1.19 (0.13), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP M 125 HIS 0.006 0.001 HIS o 146 PHE 0.008 0.002 PHE O 186 TYR 0.008 0.002 TYR A 114 ARG 0.003 0.001 ARG e 94 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1989 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 1705 time to evaluate : 5.862 Fit side-chains REVERT: A 119 GLU cc_start: 0.8192 (pm20) cc_final: 0.7888 (pm20) REVERT: B 74 ARG cc_start: 0.8425 (OUTLIER) cc_final: 0.7894 (ttm170) REVERT: B 218 GLU cc_start: 0.8338 (tt0) cc_final: 0.8021 (tt0) REVERT: B 228 GLN cc_start: 0.6430 (OUTLIER) cc_final: 0.5768 (mt0) REVERT: C 105 GLU cc_start: 0.8274 (mm-30) cc_final: 0.8068 (mm-30) REVERT: D 105 GLU cc_start: 0.8272 (mm-30) cc_final: 0.8054 (mm-30) REVERT: E 105 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7517 (mp0) REVERT: E 131 GLU cc_start: 0.8452 (mp0) cc_final: 0.8049 (mm-30) REVERT: E 167 ASN cc_start: 0.8508 (m-40) cc_final: 0.8120 (m110) REVERT: E 211 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7653 (mt-10) REVERT: F 105 GLU cc_start: 0.8075 (OUTLIER) cc_final: 0.7868 (mp0) REVERT: F 192 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7578 (mp0) REVERT: F 219 MET cc_start: 0.8979 (mmm) cc_final: 0.8671 (mmp) REVERT: G 74 ARG cc_start: 0.8443 (OUTLIER) cc_final: 0.7909 (ttm170) REVERT: G 218 GLU cc_start: 0.8350 (tt0) cc_final: 0.8027 (tt0) REVERT: G 228 GLN cc_start: 0.6433 (OUTLIER) cc_final: 0.5765 (mt0) REVERT: H 105 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7519 (mp0) REVERT: H 131 GLU cc_start: 0.8459 (mp0) cc_final: 0.8048 (mm-30) REVERT: H 167 ASN cc_start: 0.8507 (m-40) cc_final: 0.8117 (m110) REVERT: H 211 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7689 (mt-10) REVERT: I 74 ARG cc_start: 0.8431 (OUTLIER) cc_final: 0.7905 (ttm170) REVERT: I 228 GLN cc_start: 0.6427 (OUTLIER) cc_final: 0.5768 (mt0) REVERT: J 163 ASP cc_start: 0.8803 (m-30) cc_final: 0.8587 (m-30) REVERT: K 105 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7876 (mp0) REVERT: K 192 GLU cc_start: 0.8223 (OUTLIER) cc_final: 0.7576 (mp0) REVERT: K 219 MET cc_start: 0.8996 (mmm) cc_final: 0.8701 (mmp) REVERT: K 224 GLU cc_start: 0.7336 (OUTLIER) cc_final: 0.7050 (tp30) REVERT: L 105 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7513 (mp0) REVERT: L 131 GLU cc_start: 0.8460 (mp0) cc_final: 0.8049 (mm-30) REVERT: L 167 ASN cc_start: 0.8507 (m-40) cc_final: 0.8120 (m110) REVERT: L 211 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7657 (mt-10) REVERT: L 219 MET cc_start: 0.8941 (mmm) cc_final: 0.8725 (mmp) REVERT: M 105 GLU cc_start: 0.8078 (OUTLIER) cc_final: 0.7872 (mp0) REVERT: M 192 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7577 (mp0) REVERT: M 219 MET cc_start: 0.8978 (mmm) cc_final: 0.8686 (mmp) REVERT: M 224 GLU cc_start: 0.7333 (OUTLIER) cc_final: 0.7051 (tp30) REVERT: N 105 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.7507 (mp0) REVERT: N 131 GLU cc_start: 0.8464 (mp0) cc_final: 0.8055 (mm-30) REVERT: N 167 ASN cc_start: 0.8511 (m-40) cc_final: 0.8123 (m110) REVERT: N 211 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7670 (mt-10) REVERT: O 105 GLU cc_start: 0.8110 (OUTLIER) cc_final: 0.7894 (mp0) REVERT: O 112 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8273 (tttm) REVERT: O 192 GLU cc_start: 0.8231 (OUTLIER) cc_final: 0.7584 (mp0) REVERT: O 219 MET cc_start: 0.8981 (mmm) cc_final: 0.8689 (mmp) REVERT: O 224 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.7048 (tp30) REVERT: P 74 ARG cc_start: 0.8439 (OUTLIER) cc_final: 0.7902 (ttm170) REVERT: P 218 GLU cc_start: 0.8352 (tt0) cc_final: 0.8030 (tt0) REVERT: P 228 GLN cc_start: 0.6434 (OUTLIER) cc_final: 0.5773 (mt0) REVERT: Q 105 GLU cc_start: 0.8111 (OUTLIER) cc_final: 0.7894 (mp0) REVERT: Q 112 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8276 (tttm) REVERT: Q 192 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.7589 (mp0) REVERT: Q 219 MET cc_start: 0.8981 (mmm) cc_final: 0.8685 (mmp) REVERT: Q 224 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.7047 (tp30) REVERT: R 105 GLU cc_start: 0.8029 (OUTLIER) cc_final: 0.7621 (mp0) REVERT: R 131 GLU cc_start: 0.8456 (mp0) cc_final: 0.8051 (mm-30) REVERT: R 167 ASN cc_start: 0.8509 (m-40) cc_final: 0.8134 (m110) REVERT: R 211 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7613 (mt-10) REVERT: R 219 MET cc_start: 0.8932 (mmm) cc_final: 0.8723 (mmp) REVERT: S 105 GLU cc_start: 0.8274 (mm-30) cc_final: 0.8068 (mm-30) REVERT: T 105 GLU cc_start: 0.8266 (mm-30) cc_final: 0.8047 (mm-30) REVERT: T 163 ASP cc_start: 0.8799 (m-30) cc_final: 0.8584 (m-30) REVERT: U 105 GLU cc_start: 0.8093 (OUTLIER) cc_final: 0.7876 (mp0) REVERT: U 192 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7584 (mp0) REVERT: U 219 MET cc_start: 0.8996 (mmm) cc_final: 0.8700 (mmp) REVERT: U 224 GLU cc_start: 0.7336 (OUTLIER) cc_final: 0.7048 (tp30) REVERT: V 105 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7512 (mp0) REVERT: V 131 GLU cc_start: 0.8464 (mp0) cc_final: 0.8052 (mm-30) REVERT: V 167 ASN cc_start: 0.8514 (m-40) cc_final: 0.8123 (m110) REVERT: V 211 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7664 (mt-10) REVERT: W 74 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7900 (ttm170) REVERT: W 218 GLU cc_start: 0.8348 (tt0) cc_final: 0.8023 (tt0) REVERT: W 228 GLN cc_start: 0.6434 (OUTLIER) cc_final: 0.5767 (mt0) REVERT: X 74 ARG cc_start: 0.8425 (OUTLIER) cc_final: 0.7890 (ttm170) REVERT: X 218 GLU cc_start: 0.8336 (tt0) cc_final: 0.8013 (tt0) REVERT: X 228 GLN cc_start: 0.6432 (OUTLIER) cc_final: 0.5769 (mt0) REVERT: Y 163 ASP cc_start: 0.8804 (m-30) cc_final: 0.8589 (m-30) REVERT: Z 119 GLU cc_start: 0.8191 (pm20) cc_final: 0.7886 (pm20) REVERT: 0 119 GLU cc_start: 0.8194 (pm20) cc_final: 0.7889 (pm20) REVERT: 1 119 GLU cc_start: 0.8195 (pm20) cc_final: 0.7891 (pm20) REVERT: 2 119 GLU cc_start: 0.8195 (pm20) cc_final: 0.7892 (pm20) REVERT: 3 105 GLU cc_start: 0.8115 (OUTLIER) cc_final: 0.7909 (mp0) REVERT: 3 112 LYS cc_start: 0.8782 (OUTLIER) cc_final: 0.8282 (tttm) REVERT: 3 192 GLU cc_start: 0.8219 (OUTLIER) cc_final: 0.7576 (mp0) REVERT: 3 219 MET cc_start: 0.8984 (mmm) cc_final: 0.8682 (mmp) REVERT: 3 224 GLU cc_start: 0.7325 (OUTLIER) cc_final: 0.7038 (tp30) REVERT: 4 74 ARG cc_start: 0.8431 (OUTLIER) cc_final: 0.7915 (ttm170) REVERT: 4 228 GLN cc_start: 0.6428 (OUTLIER) cc_final: 0.5769 (mt0) REVERT: 5 163 ASP cc_start: 0.8805 (m-30) cc_final: 0.8589 (m-30) REVERT: 6 105 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7515 (mp0) REVERT: 6 131 GLU cc_start: 0.8455 (mp0) cc_final: 0.8053 (mm-30) REVERT: 6 167 ASN cc_start: 0.8507 (m-40) cc_final: 0.8117 (m110) REVERT: 6 211 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7656 (mt-10) REVERT: 7 105 GLU cc_start: 0.8114 (OUTLIER) cc_final: 0.7906 (mp0) REVERT: 7 192 GLU cc_start: 0.8222 (OUTLIER) cc_final: 0.7579 (mp0) REVERT: 7 219 MET cc_start: 0.8982 (mmm) cc_final: 0.8664 (mmp) REVERT: 8 105 GLU cc_start: 0.8011 (OUTLIER) cc_final: 0.7575 (mp0) REVERT: 8 131 GLU cc_start: 0.8457 (mp0) cc_final: 0.8040 (mm-30) REVERT: 8 167 ASN cc_start: 0.8504 (m-40) cc_final: 0.8119 (m110) REVERT: 8 211 GLU cc_start: 0.7926 (mt-10) cc_final: 0.7627 (mt-10) REVERT: 8 219 MET cc_start: 0.8937 (mmm) cc_final: 0.8726 (mmp) REVERT: 9 105 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7879 (mp0) REVERT: 9 192 GLU cc_start: 0.8230 (OUTLIER) cc_final: 0.7578 (mp0) REVERT: 9 219 MET cc_start: 0.8998 (mmm) cc_final: 0.8702 (mmp) REVERT: 9 224 GLU cc_start: 0.7336 (OUTLIER) cc_final: 0.7047 (tp30) REVERT: a 105 GLU cc_start: 0.8271 (mm-30) cc_final: 0.8064 (mm-30) REVERT: a 163 ASP cc_start: 0.8807 (m-30) cc_final: 0.8591 (m-30) REVERT: b 74 ARG cc_start: 0.8431 (OUTLIER) cc_final: 0.7918 (ttm170) REVERT: b 228 GLN cc_start: 0.6426 (OUTLIER) cc_final: 0.5768 (mt0) REVERT: c 105 GLU cc_start: 0.7966 (OUTLIER) cc_final: 0.7573 (mp0) REVERT: c 131 GLU cc_start: 0.8457 (mp0) cc_final: 0.8040 (mm-30) REVERT: c 167 ASN cc_start: 0.8492 (m-40) cc_final: 0.8109 (m110) REVERT: c 211 GLU cc_start: 0.7969 (mt-10) cc_final: 0.7659 (mt-10) REVERT: d 119 GLU cc_start: 0.8193 (pm20) cc_final: 0.7889 (pm20) REVERT: e 119 GLU cc_start: 0.8194 (pm20) cc_final: 0.7891 (pm20) REVERT: f 119 GLU cc_start: 0.8195 (pm20) cc_final: 0.7888 (pm20) REVERT: g 119 GLU cc_start: 0.8194 (pm20) cc_final: 0.7889 (pm20) REVERT: h 74 ARG cc_start: 0.8426 (OUTLIER) cc_final: 0.7901 (ttm170) REVERT: h 228 GLN cc_start: 0.6425 (OUTLIER) cc_final: 0.5773 (mt0) REVERT: i 105 GLU cc_start: 0.8273 (mm-30) cc_final: 0.8055 (mm-30) REVERT: i 163 ASP cc_start: 0.8796 (m-30) cc_final: 0.8585 (m-30) REVERT: k 74 ARG cc_start: 0.8432 (OUTLIER) cc_final: 0.7919 (ttm170) REVERT: k 228 GLN cc_start: 0.6426 (OUTLIER) cc_final: 0.5767 (mt0) REVERT: l 74 ARG cc_start: 0.8425 (OUTLIER) cc_final: 0.7893 (ttm170) REVERT: l 228 GLN cc_start: 0.6433 (OUTLIER) cc_final: 0.5779 (mt0) REVERT: n 119 GLU cc_start: 0.8191 (pm20) cc_final: 0.7891 (pm20) REVERT: o 105 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.7582 (mp0) REVERT: o 131 GLU cc_start: 0.8453 (mp0) cc_final: 0.8035 (mm-30) REVERT: o 167 ASN cc_start: 0.8504 (m-40) cc_final: 0.8115 (m110) REVERT: o 211 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7611 (mt-10) REVERT: o 219 MET cc_start: 0.8935 (mmm) cc_final: 0.8726 (mmp) REVERT: p 105 GLU cc_start: 0.8114 (OUTLIER) cc_final: 0.7894 (mp0) REVERT: p 192 GLU cc_start: 0.8232 (OUTLIER) cc_final: 0.7584 (mp0) REVERT: p 219 MET cc_start: 0.8982 (mmm) cc_final: 0.8671 (mmp) REVERT: q 105 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7511 (mp0) REVERT: q 131 GLU cc_start: 0.8466 (mp0) cc_final: 0.8052 (mm-30) REVERT: q 167 ASN cc_start: 0.8508 (m-40) cc_final: 0.8118 (m110) REVERT: q 211 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7668 (mt-10) REVERT: r 105 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7873 (mp0) REVERT: r 192 GLU cc_start: 0.8223 (OUTLIER) cc_final: 0.7574 (mp0) REVERT: r 219 MET cc_start: 0.8978 (mmm) cc_final: 0.8670 (mmp) REVERT: s 119 GLU cc_start: 0.8190 (pm20) cc_final: 0.7889 (pm20) REVERT: t 119 GLU cc_start: 0.8196 (pm20) cc_final: 0.7890 (pm20) REVERT: u 74 ARG cc_start: 0.8433 (OUTLIER) cc_final: 0.7909 (ttm170) REVERT: u 228 GLN cc_start: 0.6425 (OUTLIER) cc_final: 0.5767 (mt0) REVERT: w 105 GLU cc_start: 0.8013 (OUTLIER) cc_final: 0.7574 (mp0) REVERT: w 131 GLU cc_start: 0.8463 (mp0) cc_final: 0.8049 (mm-30) REVERT: w 167 ASN cc_start: 0.8493 (m-40) cc_final: 0.8116 (m110) REVERT: w 211 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7659 (mt-10) REVERT: w 219 MET cc_start: 0.8941 (mmm) cc_final: 0.8722 (mmp) REVERT: x 105 GLU cc_start: 0.8114 (OUTLIER) cc_final: 0.7906 (mp0) REVERT: x 192 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7577 (mp0) REVERT: x 219 MET cc_start: 0.8983 (mmm) cc_final: 0.8666 (mmp) outliers start: 284 outliers final: 163 residues processed: 1806 average time/residue: 1.7550 time to fit residues: 3985.0231 Evaluate side-chains 1927 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 233 poor density : 1694 time to evaluate : 5.674 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 105 GLU Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 77 THR Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 218 GLU Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 105 GLU Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 GLU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 218 GLU Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 105 GLU Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 218 GLU Chi-restraints excluded: chain K residue 224 GLU Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 105 GLU Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 218 GLU Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 218 GLU Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain O residue 112 LYS Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 178 LEU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 105 GLU Chi-restraints excluded: chain Q residue 112 LYS Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 190 THR Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain Q residue 224 GLU Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 105 GLU Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 190 THR Chi-restraints excluded: chain U residue 192 GLU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 218 GLU Chi-restraints excluded: chain U residue 224 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 218 GLU Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 178 LEU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 178 LEU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 77 THR Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 105 GLU Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 105 GLU Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 105 GLU Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 105 GLU Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 105 GLU Chi-restraints excluded: chain 3 residue 112 LYS Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 192 GLU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 218 GLU Chi-restraints excluded: chain 3 residue 224 GLU Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 178 LEU Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 218 GLU Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 190 THR Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 105 GLU Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 190 THR Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 218 GLU Chi-restraints excluded: chain 9 residue 224 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 218 GLU Chi-restraints excluded: chain d residue 105 GLU Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 105 GLU Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 92 VAL Chi-restraints excluded: chain f residue 105 GLU Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 105 GLU Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 178 LEU Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 178 LEU Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 105 GLU Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 190 THR Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 218 GLU Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 105 GLU Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 190 THR Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain s residue 92 VAL Chi-restraints excluded: chain s residue 105 GLU Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 105 GLU Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 178 LEU Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 105 GLU Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 192 GLU Chi-restraints excluded: chain x residue 193 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 536 optimal weight: 0.6980 chunk 346 optimal weight: 4.9990 chunk 518 optimal weight: 6.9990 chunk 261 optimal weight: 1.9990 chunk 170 optimal weight: 0.3980 chunk 168 optimal weight: 0.6980 chunk 551 optimal weight: 5.9990 chunk 590 optimal weight: 4.9990 chunk 428 optimal weight: 4.9990 chunk 80 optimal weight: 6.9990 chunk 681 optimal weight: 0.7980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 196 GLN H 196 GLN L 196 GLN N 196 GLN R 196 GLN V 196 GLN 6 196 GLN 8 196 GLN c 196 GLN o 196 GLN q 196 GLN w 196 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8459 moved from start: 0.2698 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 70560 Z= 0.146 Angle : 0.397 5.422 95640 Z= 0.218 Chirality : 0.045 0.132 11220 Planarity : 0.003 0.037 12480 Dihedral : 5.083 88.786 10188 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.99 % Favored : 99.01 % Rotamer: Outliers : 2.94 % Allowed : 15.77 % Favored : 81.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.09), residues: 9300 helix: 1.90 (0.08), residues: 4440 sheet: -1.73 (0.10), residues: 2280 loop : 0.97 (0.13), residues: 2580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP 9 125 HIS 0.003 0.001 HIS H 146 PHE 0.006 0.001 PHE N 186 TYR 0.008 0.001 TYR A 114 ARG 0.001 0.000 ARG i 94 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1956 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 1746 time to evaluate : 5.865 Fit side-chains REVERT: A 119 GLU cc_start: 0.8150 (pm20) cc_final: 0.7834 (pm20) REVERT: B 74 ARG cc_start: 0.8433 (OUTLIER) cc_final: 0.7841 (ttm170) REVERT: B 211 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7549 (mt-10) REVERT: B 218 GLU cc_start: 0.8315 (tt0) cc_final: 0.7994 (tt0) REVERT: B 228 GLN cc_start: 0.6284 (OUTLIER) cc_final: 0.5630 (mt0) REVERT: C 105 GLU cc_start: 0.8261 (mm-30) cc_final: 0.8050 (mm-30) REVERT: D 105 GLU cc_start: 0.8275 (mm-30) cc_final: 0.8039 (mm-30) REVERT: E 105 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7516 (mp0) REVERT: E 131 GLU cc_start: 0.8418 (mp0) cc_final: 0.7962 (mm-30) REVERT: E 167 ASN cc_start: 0.8504 (m-40) cc_final: 0.8144 (m110) REVERT: E 211 GLU cc_start: 0.7998 (mt-10) cc_final: 0.7661 (mt-10) REVERT: F 105 GLU cc_start: 0.8037 (OUTLIER) cc_final: 0.7799 (mp0) REVERT: G 74 ARG cc_start: 0.8455 (OUTLIER) cc_final: 0.7867 (ttm170) REVERT: G 211 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7502 (mt-10) REVERT: G 218 GLU cc_start: 0.8315 (tt0) cc_final: 0.7992 (tt0) REVERT: G 228 GLN cc_start: 0.6294 (OUTLIER) cc_final: 0.5633 (mt0) REVERT: H 105 GLU cc_start: 0.7978 (OUTLIER) cc_final: 0.7515 (mp0) REVERT: H 131 GLU cc_start: 0.8422 (mp0) cc_final: 0.7965 (mm-30) REVERT: H 167 ASN cc_start: 0.8494 (m-40) cc_final: 0.8140 (m110) REVERT: H 211 GLU cc_start: 0.8004 (mt-10) cc_final: 0.7691 (mt-10) REVERT: I 74 ARG cc_start: 0.8444 (OUTLIER) cc_final: 0.7856 (ttm170) REVERT: I 211 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7520 (mt-10) REVERT: I 228 GLN cc_start: 0.6282 (OUTLIER) cc_final: 0.5631 (mt0) REVERT: K 105 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7799 (mp0) REVERT: K 224 GLU cc_start: 0.7236 (OUTLIER) cc_final: 0.6944 (tp30) REVERT: L 105 GLU cc_start: 0.7973 (OUTLIER) cc_final: 0.7514 (mp0) REVERT: L 131 GLU cc_start: 0.8424 (mp0) cc_final: 0.7967 (mm-30) REVERT: L 167 ASN cc_start: 0.8496 (m-40) cc_final: 0.8137 (m110) REVERT: L 211 GLU cc_start: 0.8010 (mt-10) cc_final: 0.7695 (mt-10) REVERT: L 219 MET cc_start: 0.8908 (mmm) cc_final: 0.8679 (mmp) REVERT: M 105 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7798 (mp0) REVERT: M 224 GLU cc_start: 0.7234 (OUTLIER) cc_final: 0.6941 (tp30) REVERT: N 105 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7503 (mp0) REVERT: N 131 GLU cc_start: 0.8426 (mp0) cc_final: 0.7969 (mm-30) REVERT: N 167 ASN cc_start: 0.8504 (m-40) cc_final: 0.8144 (m110) REVERT: N 211 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7679 (mt-10) REVERT: O 105 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7814 (mp0) REVERT: O 224 GLU cc_start: 0.7238 (OUTLIER) cc_final: 0.6942 (tp30) REVERT: P 74 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.7868 (ttm170) REVERT: P 211 GLU cc_start: 0.7856 (mt-10) cc_final: 0.7547 (mt-10) REVERT: P 218 GLU cc_start: 0.8328 (tt0) cc_final: 0.7998 (tt0) REVERT: P 228 GLN cc_start: 0.6291 (OUTLIER) cc_final: 0.5635 (mt0) REVERT: Q 105 GLU cc_start: 0.8063 (OUTLIER) cc_final: 0.7813 (mp0) REVERT: Q 224 GLU cc_start: 0.7236 (OUTLIER) cc_final: 0.6943 (tp30) REVERT: R 105 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7518 (mp0) REVERT: R 131 GLU cc_start: 0.8416 (mp0) cc_final: 0.7961 (mm-30) REVERT: R 167 ASN cc_start: 0.8505 (m-40) cc_final: 0.8149 (m110) REVERT: R 211 GLU cc_start: 0.8003 (mt-10) cc_final: 0.7662 (mt-10) REVERT: R 219 MET cc_start: 0.8897 (mmm) cc_final: 0.8673 (mmp) REVERT: S 105 GLU cc_start: 0.8265 (mm-30) cc_final: 0.8047 (mm-30) REVERT: T 105 GLU cc_start: 0.8269 (mm-30) cc_final: 0.8040 (mm-30) REVERT: U 105 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7799 (mp0) REVERT: U 224 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.6943 (tp30) REVERT: V 105 GLU cc_start: 0.7991 (OUTLIER) cc_final: 0.7507 (mp0) REVERT: V 131 GLU cc_start: 0.8427 (mp0) cc_final: 0.7970 (mm-30) REVERT: V 167 ASN cc_start: 0.8507 (m-40) cc_final: 0.8148 (m110) REVERT: V 211 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7672 (mt-10) REVERT: W 74 ARG cc_start: 0.8453 (OUTLIER) cc_final: 0.7867 (ttm170) REVERT: W 211 GLU cc_start: 0.7860 (mt-10) cc_final: 0.7542 (mt-10) REVERT: W 218 GLU cc_start: 0.8312 (tt0) cc_final: 0.7988 (tt0) REVERT: W 228 GLN cc_start: 0.6285 (OUTLIER) cc_final: 0.5628 (mt0) REVERT: X 74 ARG cc_start: 0.8431 (OUTLIER) cc_final: 0.7841 (ttm170) REVERT: X 211 GLU cc_start: 0.7856 (mt-10) cc_final: 0.7547 (mt-10) REVERT: X 218 GLU cc_start: 0.8311 (tt0) cc_final: 0.7989 (tt0) REVERT: X 228 GLN cc_start: 0.6288 (OUTLIER) cc_final: 0.5635 (mt0) REVERT: 3 105 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7829 (mp0) REVERT: 3 224 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.6932 (tp30) REVERT: 4 74 ARG cc_start: 0.8432 (OUTLIER) cc_final: 0.7848 (ttm170) REVERT: 4 211 GLU cc_start: 0.7847 (mt-10) cc_final: 0.7555 (mt-10) REVERT: 4 228 GLN cc_start: 0.6283 (OUTLIER) cc_final: 0.5635 (mt0) REVERT: 5 194 MET cc_start: 0.7923 (tpt) cc_final: 0.7703 (tpt) REVERT: 6 105 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7517 (mp0) REVERT: 6 131 GLU cc_start: 0.8419 (mp0) cc_final: 0.7966 (mm-30) REVERT: 6 167 ASN cc_start: 0.8501 (m-40) cc_final: 0.8145 (m110) REVERT: 6 211 GLU cc_start: 0.8001 (mt-10) cc_final: 0.7664 (mt-10) REVERT: 7 105 GLU cc_start: 0.8068 (OUTLIER) cc_final: 0.7830 (mp0) REVERT: 8 105 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.7523 (mp0) REVERT: 8 131 GLU cc_start: 0.8418 (mp0) cc_final: 0.7952 (mm-30) REVERT: 8 167 ASN cc_start: 0.8506 (m-40) cc_final: 0.8145 (m110) REVERT: 8 211 GLU cc_start: 0.7984 (mt-10) cc_final: 0.7669 (mt-10) REVERT: 8 219 MET cc_start: 0.8899 (mmm) cc_final: 0.8675 (mmp) REVERT: 9 105 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.7803 (mp0) REVERT: 9 224 GLU cc_start: 0.7234 (OUTLIER) cc_final: 0.6939 (tp30) REVERT: a 105 GLU cc_start: 0.8256 (mm-30) cc_final: 0.8046 (mm-30) REVERT: b 74 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.7854 (ttm170) REVERT: b 211 GLU cc_start: 0.7849 (mt-10) cc_final: 0.7552 (mt-10) REVERT: b 228 GLN cc_start: 0.6282 (OUTLIER) cc_final: 0.5633 (mt0) REVERT: c 105 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7526 (mp0) REVERT: c 131 GLU cc_start: 0.8417 (mp0) cc_final: 0.7951 (mm-30) REVERT: c 167 ASN cc_start: 0.8528 (m-40) cc_final: 0.8159 (m110) REVERT: c 211 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7674 (mt-10) REVERT: g 119 GLU cc_start: 0.8151 (pm20) cc_final: 0.7948 (pm20) REVERT: h 74 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7855 (ttm170) REVERT: h 211 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7565 (mt-10) REVERT: h 228 GLN cc_start: 0.6280 (OUTLIER) cc_final: 0.5638 (mt0) REVERT: i 105 GLU cc_start: 0.8275 (mm-30) cc_final: 0.8044 (mm-30) REVERT: k 74 ARG cc_start: 0.8436 (OUTLIER) cc_final: 0.7854 (ttm170) REVERT: k 211 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7546 (mt-10) REVERT: k 228 GLN cc_start: 0.6280 (OUTLIER) cc_final: 0.5631 (mt0) REVERT: l 74 ARG cc_start: 0.8439 (OUTLIER) cc_final: 0.7846 (ttm170) REVERT: l 211 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7563 (mt-10) REVERT: l 228 GLN cc_start: 0.6284 (OUTLIER) cc_final: 0.5637 (mt0) REVERT: o 105 GLU cc_start: 0.7989 (OUTLIER) cc_final: 0.7530 (mp0) REVERT: o 131 GLU cc_start: 0.8416 (mp0) cc_final: 0.7945 (mm-30) REVERT: o 167 ASN cc_start: 0.8506 (m-40) cc_final: 0.8142 (m110) REVERT: o 211 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7666 (mt-10) REVERT: o 219 MET cc_start: 0.8900 (mmm) cc_final: 0.8675 (mmp) REVERT: p 105 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7814 (mp0) REVERT: q 105 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7504 (mp0) REVERT: q 131 GLU cc_start: 0.8425 (mp0) cc_final: 0.7966 (mm-30) REVERT: q 167 ASN cc_start: 0.8503 (m-40) cc_final: 0.8141 (m110) REVERT: q 211 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7678 (mt-10) REVERT: r 105 GLU cc_start: 0.8040 (OUTLIER) cc_final: 0.7801 (mp0) REVERT: u 74 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.7860 (ttm170) REVERT: u 211 GLU cc_start: 0.7834 (mt-10) cc_final: 0.7526 (mt-10) REVERT: u 228 GLN cc_start: 0.6283 (OUTLIER) cc_final: 0.5632 (mt0) REVERT: w 105 GLU cc_start: 0.7976 (OUTLIER) cc_final: 0.7518 (mp0) REVERT: w 131 GLU cc_start: 0.8423 (mp0) cc_final: 0.7963 (mm-30) REVERT: w 167 ASN cc_start: 0.8500 (m-40) cc_final: 0.8138 (m110) REVERT: w 211 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7691 (mt-10) REVERT: w 219 MET cc_start: 0.8907 (mmm) cc_final: 0.8678 (mmp) REVERT: x 105 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7830 (mp0) outliers start: 210 outliers final: 128 residues processed: 1830 average time/residue: 1.8190 time to fit residues: 4183.2594 Evaluate side-chains 1893 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 1710 time to evaluate : 5.797 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 77 THR Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 218 GLU Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 105 GLU Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 218 GLU Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 105 GLU Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 224 GLU Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 105 GLU Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 218 GLU Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 178 LEU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 105 GLU Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 224 GLU Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 105 GLU Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 224 GLU Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 218 GLU Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 178 LEU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 178 LEU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 77 THR Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 92 VAL Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 92 VAL Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 92 VAL Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 105 GLU Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 224 GLU Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 178 LEU Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 218 GLU Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 9 residue 105 GLU Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 224 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 218 GLU Chi-restraints excluded: chain d residue 92 VAL Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 92 VAL Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 178 LEU Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 178 LEU Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 92 VAL Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 218 GLU Chi-restraints excluded: chain r residue 105 GLU Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain s residue 92 VAL Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 92 VAL Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 178 LEU Chi-restraints excluded: chain u residue 221 SER Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 193 ASP Chi-restraints excluded: chain x residue 105 GLU Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 193 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 789 optimal weight: 10.0000 chunk 831 optimal weight: 0.8980 chunk 758 optimal weight: 9.9990 chunk 808 optimal weight: 9.9990 chunk 830 optimal weight: 8.9990 chunk 486 optimal weight: 1.9990 chunk 352 optimal weight: 8.9990 chunk 634 optimal weight: 3.9990 chunk 248 optimal weight: 8.9990 chunk 730 optimal weight: 9.9990 chunk 764 optimal weight: 8.9990 overall best weight: 4.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 196 GLN J 96 ASN K 196 GLN M 196 GLN O 196 GLN Q 196 GLN U 196 GLN Y 96 ASN 3 196 GLN 5 96 ASN 7 196 GLN 9 196 GLN j 96 ASN p 196 GLN r 196 GLN x 196 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8527 moved from start: 0.2962 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.050 70560 Z= 0.506 Angle : 0.603 6.855 95640 Z= 0.322 Chirality : 0.055 0.154 11220 Planarity : 0.005 0.044 12480 Dihedral : 5.646 83.879 10188 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 5.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.77 % Favored : 98.23 % Rotamer: Outliers : 3.95 % Allowed : 14.61 % Favored : 81.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.09), residues: 9300 helix: 0.94 (0.08), residues: 4500 sheet: -1.90 (0.10), residues: 2280 loop : 1.15 (0.13), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP b 125 HIS 0.008 0.002 HIS w 146 PHE 0.010 0.003 PHE B 223 TYR 0.010 0.002 TYR A 114 ARG 0.005 0.001 ARG n 200 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2010 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 282 poor density : 1728 time to evaluate : 5.825 Fit side-chains REVERT: A 119 GLU cc_start: 0.8224 (pm20) cc_final: 0.7885 (pm20) REVERT: B 74 ARG cc_start: 0.8456 (OUTLIER) cc_final: 0.7991 (ttm170) REVERT: B 195 ASP cc_start: 0.7038 (t70) cc_final: 0.6834 (t70) REVERT: B 218 GLU cc_start: 0.8320 (tt0) cc_final: 0.7997 (tt0) REVERT: B 228 GLN cc_start: 0.6428 (OUTLIER) cc_final: 0.5744 (mt0) REVERT: C 163 ASP cc_start: 0.8760 (m-30) cc_final: 0.8520 (m-30) REVERT: C 195 ASP cc_start: 0.6992 (t70) cc_final: 0.6745 (t70) REVERT: C 199 ASN cc_start: 0.8811 (m-40) cc_final: 0.8545 (m-40) REVERT: D 163 ASP cc_start: 0.8748 (m-30) cc_final: 0.8511 (m-30) REVERT: D 195 ASP cc_start: 0.6992 (t70) cc_final: 0.6742 (t70) REVERT: D 199 ASN cc_start: 0.8812 (m-40) cc_final: 0.8555 (m-40) REVERT: E 105 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7595 (mp0) REVERT: E 131 GLU cc_start: 0.8402 (mp0) cc_final: 0.7991 (mm-30) REVERT: E 167 ASN cc_start: 0.8499 (m-40) cc_final: 0.8114 (m110) REVERT: E 204 LYS cc_start: 0.8382 (OUTLIER) cc_final: 0.7824 (mtpp) REVERT: E 211 GLU cc_start: 0.7920 (mt-10) cc_final: 0.7595 (mt-10) REVERT: F 105 GLU cc_start: 0.8046 (OUTLIER) cc_final: 0.7785 (mp0) REVERT: F 192 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.7622 (mp0) REVERT: G 74 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.7963 (ttm170) REVERT: G 218 GLU cc_start: 0.8331 (tt0) cc_final: 0.8004 (tt0) REVERT: G 228 GLN cc_start: 0.6427 (OUTLIER) cc_final: 0.5742 (mt0) REVERT: H 105 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7603 (mp0) REVERT: H 131 GLU cc_start: 0.8453 (mp0) cc_final: 0.7996 (mm-30) REVERT: H 167 ASN cc_start: 0.8494 (m-40) cc_final: 0.8114 (m110) REVERT: H 204 LYS cc_start: 0.8391 (OUTLIER) cc_final: 0.7809 (mtpp) REVERT: H 211 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7631 (mt-10) REVERT: I 74 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.7989 (ttm170) REVERT: I 228 GLN cc_start: 0.6423 (OUTLIER) cc_final: 0.5744 (mt0) REVERT: J 163 ASP cc_start: 0.8758 (m-30) cc_final: 0.8517 (m-30) REVERT: J 195 ASP cc_start: 0.6985 (t70) cc_final: 0.6734 (t70) REVERT: J 199 ASN cc_start: 0.8810 (m-40) cc_final: 0.8549 (m-40) REVERT: K 105 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7791 (mp0) REVERT: K 192 GLU cc_start: 0.8253 (OUTLIER) cc_final: 0.7621 (mp0) REVERT: K 224 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.7187 (tp30) REVERT: L 105 GLU cc_start: 0.7968 (OUTLIER) cc_final: 0.7599 (mp0) REVERT: L 131 GLU cc_start: 0.8408 (mp0) cc_final: 0.7990 (mm-30) REVERT: L 167 ASN cc_start: 0.8494 (m-40) cc_final: 0.8110 (m110) REVERT: L 204 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.7804 (mtpp) REVERT: L 211 GLU cc_start: 0.7932 (mt-10) cc_final: 0.7641 (mt-10) REVERT: M 105 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7791 (mp0) REVERT: M 192 GLU cc_start: 0.8257 (OUTLIER) cc_final: 0.7623 (mp0) REVERT: M 224 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.7185 (tp30) REVERT: N 105 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7590 (mp0) REVERT: N 131 GLU cc_start: 0.8415 (mp0) cc_final: 0.7999 (mm-30) REVERT: N 167 ASN cc_start: 0.8497 (m-40) cc_final: 0.8119 (m110) REVERT: N 204 LYS cc_start: 0.8392 (OUTLIER) cc_final: 0.7815 (mtpp) REVERT: N 211 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7608 (mt-10) REVERT: O 105 GLU cc_start: 0.8078 (OUTLIER) cc_final: 0.7812 (mp0) REVERT: O 112 LYS cc_start: 0.8794 (OUTLIER) cc_final: 0.8311 (tttm) REVERT: O 192 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.7630 (mp0) REVERT: O 224 GLU cc_start: 0.7426 (OUTLIER) cc_final: 0.7160 (tp30) REVERT: P 74 ARG cc_start: 0.8474 (OUTLIER) cc_final: 0.7961 (ttm170) REVERT: P 218 GLU cc_start: 0.8333 (tt0) cc_final: 0.8009 (tt0) REVERT: P 228 GLN cc_start: 0.6433 (OUTLIER) cc_final: 0.5751 (mt0) REVERT: Q 105 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7814 (mp0) REVERT: Q 112 LYS cc_start: 0.8798 (OUTLIER) cc_final: 0.8318 (tttm) REVERT: Q 192 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.7637 (mp0) REVERT: Q 224 GLU cc_start: 0.7425 (OUTLIER) cc_final: 0.7161 (tp30) REVERT: R 105 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7593 (mp0) REVERT: R 131 GLU cc_start: 0.8409 (mp0) cc_final: 0.7952 (mm-30) REVERT: R 167 ASN cc_start: 0.8505 (m-40) cc_final: 0.8125 (m110) REVERT: R 204 LYS cc_start: 0.8385 (OUTLIER) cc_final: 0.7808 (mtpp) REVERT: R 211 GLU cc_start: 0.7925 (mt-10) cc_final: 0.7600 (mt-10) REVERT: S 163 ASP cc_start: 0.8753 (m-30) cc_final: 0.8517 (m-30) REVERT: S 195 ASP cc_start: 0.6991 (t70) cc_final: 0.6743 (t70) REVERT: S 199 ASN cc_start: 0.8812 (m-40) cc_final: 0.8548 (m-40) REVERT: T 163 ASP cc_start: 0.8753 (m-30) cc_final: 0.8514 (m-30) REVERT: T 195 ASP cc_start: 0.6992 (t70) cc_final: 0.6744 (t70) REVERT: T 199 ASN cc_start: 0.8810 (m-40) cc_final: 0.8555 (m-40) REVERT: U 105 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7790 (mp0) REVERT: U 192 GLU cc_start: 0.8264 (OUTLIER) cc_final: 0.7630 (mp0) REVERT: U 224 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.7189 (tp30) REVERT: V 105 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7592 (mp0) REVERT: V 131 GLU cc_start: 0.8415 (mp0) cc_final: 0.7996 (mm-30) REVERT: V 167 ASN cc_start: 0.8501 (m-40) cc_final: 0.8122 (m110) REVERT: V 204 LYS cc_start: 0.8393 (OUTLIER) cc_final: 0.7832 (mtpp) REVERT: V 211 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7606 (mt-10) REVERT: W 74 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.7962 (ttm170) REVERT: W 218 GLU cc_start: 0.8330 (tt0) cc_final: 0.8004 (tt0) REVERT: W 228 GLN cc_start: 0.6433 (OUTLIER) cc_final: 0.5748 (mt0) REVERT: X 74 ARG cc_start: 0.8456 (OUTLIER) cc_final: 0.7990 (ttm170) REVERT: X 218 GLU cc_start: 0.8318 (tt0) cc_final: 0.7993 (tt0) REVERT: X 228 GLN cc_start: 0.6433 (OUTLIER) cc_final: 0.5745 (mt0) REVERT: Y 163 ASP cc_start: 0.8758 (m-30) cc_final: 0.8516 (m-30) REVERT: Y 195 ASP cc_start: 0.6988 (t70) cc_final: 0.6740 (t70) REVERT: Y 199 ASN cc_start: 0.8815 (m-40) cc_final: 0.8555 (m-40) REVERT: Z 119 GLU cc_start: 0.8210 (pm20) cc_final: 0.7969 (pm20) REVERT: 0 119 GLU cc_start: 0.8210 (pm20) cc_final: 0.7967 (pm20) REVERT: 1 119 GLU cc_start: 0.8215 (pm20) cc_final: 0.7974 (pm20) REVERT: 2 119 GLU cc_start: 0.8213 (pm20) cc_final: 0.7970 (pm20) REVERT: 3 105 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7828 (mp0) REVERT: 3 112 LYS cc_start: 0.8791 (OUTLIER) cc_final: 0.8312 (tttm) REVERT: 3 192 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.7622 (mp0) REVERT: 3 224 GLU cc_start: 0.7423 (OUTLIER) cc_final: 0.7154 (tp30) REVERT: 4 74 ARG cc_start: 0.8438 (OUTLIER) cc_final: 0.7982 (ttm170) REVERT: 4 228 GLN cc_start: 0.6421 (OUTLIER) cc_final: 0.5743 (mt0) REVERT: 5 163 ASP cc_start: 0.8760 (m-30) cc_final: 0.8518 (m-30) REVERT: 5 195 ASP cc_start: 0.6980 (t70) cc_final: 0.6721 (t70) REVERT: 5 199 ASN cc_start: 0.8812 (m-40) cc_final: 0.8543 (m-40) REVERT: 6 105 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7595 (mp0) REVERT: 6 131 GLU cc_start: 0.8449 (mp0) cc_final: 0.7998 (mm-30) REVERT: 6 167 ASN cc_start: 0.8500 (m-40) cc_final: 0.8113 (m110) REVERT: 6 204 LYS cc_start: 0.8384 (OUTLIER) cc_final: 0.7807 (mtpp) REVERT: 6 211 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7598 (mt-10) REVERT: 7 105 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7830 (mp0) REVERT: 7 192 GLU cc_start: 0.8257 (OUTLIER) cc_final: 0.7624 (mp0) REVERT: 8 105 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7594 (mp0) REVERT: 8 131 GLU cc_start: 0.8450 (mp0) cc_final: 0.7986 (mm-30) REVERT: 8 167 ASN cc_start: 0.8493 (m-40) cc_final: 0.8114 (m110) REVERT: 8 204 LYS cc_start: 0.8393 (OUTLIER) cc_final: 0.7813 (mtpp) REVERT: 8 211 GLU cc_start: 0.7897 (mt-10) cc_final: 0.7603 (mt-10) REVERT: 9 105 GLU cc_start: 0.8061 (OUTLIER) cc_final: 0.7795 (mp0) REVERT: 9 192 GLU cc_start: 0.8257 (OUTLIER) cc_final: 0.7624 (mp0) REVERT: 9 224 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.7186 (tp30) REVERT: a 163 ASP cc_start: 0.8759 (m-30) cc_final: 0.8520 (m-30) REVERT: a 195 ASP cc_start: 0.6995 (t70) cc_final: 0.6744 (t70) REVERT: a 199 ASN cc_start: 0.8810 (m-40) cc_final: 0.8553 (m-40) REVERT: b 74 ARG cc_start: 0.8445 (OUTLIER) cc_final: 0.7991 (ttm170) REVERT: b 228 GLN cc_start: 0.6421 (OUTLIER) cc_final: 0.5746 (mt0) REVERT: c 105 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7592 (mp0) REVERT: c 131 GLU cc_start: 0.8448 (mp0) cc_final: 0.7983 (mm-30) REVERT: c 167 ASN cc_start: 0.8499 (m-40) cc_final: 0.8123 (m110) REVERT: c 204 LYS cc_start: 0.8397 (OUTLIER) cc_final: 0.7829 (mtpp) REVERT: c 211 GLU cc_start: 0.7905 (mt-10) cc_final: 0.7602 (mt-10) REVERT: d 119 GLU cc_start: 0.8211 (pm20) cc_final: 0.7971 (pm20) REVERT: e 119 GLU cc_start: 0.8215 (pm20) cc_final: 0.7972 (pm20) REVERT: f 119 GLU cc_start: 0.8211 (pm20) cc_final: 0.7969 (pm20) REVERT: g 119 GLU cc_start: 0.8224 (pm20) cc_final: 0.7883 (pm20) REVERT: h 74 ARG cc_start: 0.8448 (OUTLIER) cc_final: 0.7989 (ttm170) REVERT: h 228 GLN cc_start: 0.6429 (OUTLIER) cc_final: 0.5749 (mt0) REVERT: i 163 ASP cc_start: 0.8748 (m-30) cc_final: 0.8510 (m-30) REVERT: i 195 ASP cc_start: 0.6985 (t70) cc_final: 0.6742 (t70) REVERT: i 199 ASN cc_start: 0.8812 (m-40) cc_final: 0.8560 (m-40) REVERT: j 163 ASP cc_start: 0.8755 (m-30) cc_final: 0.8514 (m-30) REVERT: j 195 ASP cc_start: 0.6984 (t70) cc_final: 0.6739 (t70) REVERT: j 199 ASN cc_start: 0.8813 (m-40) cc_final: 0.8553 (m-40) REVERT: k 74 ARG cc_start: 0.8438 (OUTLIER) cc_final: 0.7985 (ttm170) REVERT: k 228 GLN cc_start: 0.6419 (OUTLIER) cc_final: 0.5741 (mt0) REVERT: l 74 ARG cc_start: 0.8443 (OUTLIER) cc_final: 0.7982 (ttm170) REVERT: l 228 GLN cc_start: 0.6430 (OUTLIER) cc_final: 0.5757 (mt0) REVERT: m 163 ASP cc_start: 0.8669 (m-30) cc_final: 0.8405 (m-30) REVERT: m 195 ASP cc_start: 0.6985 (t70) cc_final: 0.6742 (t70) REVERT: m 199 ASN cc_start: 0.8814 (m-40) cc_final: 0.8554 (m-40) REVERT: n 119 GLU cc_start: 0.8215 (pm20) cc_final: 0.7977 (pm20) REVERT: o 105 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7599 (mp0) REVERT: o 131 GLU cc_start: 0.8406 (mp0) cc_final: 0.7978 (mm-30) REVERT: o 167 ASN cc_start: 0.8492 (m-40) cc_final: 0.8112 (m110) REVERT: o 204 LYS cc_start: 0.8395 (OUTLIER) cc_final: 0.7845 (mtpp) REVERT: o 211 GLU cc_start: 0.7895 (mt-10) cc_final: 0.7588 (mt-10) REVERT: p 105 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7812 (mp0) REVERT: p 192 GLU cc_start: 0.8265 (OUTLIER) cc_final: 0.7632 (mp0) REVERT: q 105 GLU cc_start: 0.7979 (OUTLIER) cc_final: 0.7586 (mp0) REVERT: q 131 GLU cc_start: 0.8459 (mp0) cc_final: 0.8003 (mm-30) REVERT: q 167 ASN cc_start: 0.8500 (m-40) cc_final: 0.8115 (m110) REVERT: q 204 LYS cc_start: 0.8397 (OUTLIER) cc_final: 0.7824 (mtpp) REVERT: q 211 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7609 (mt-10) REVERT: r 105 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.7791 (mp0) REVERT: r 192 GLU cc_start: 0.8255 (OUTLIER) cc_final: 0.7622 (mp0) REVERT: s 119 GLU cc_start: 0.8209 (pm20) cc_final: 0.7970 (pm20) REVERT: t 119 GLU cc_start: 0.8215 (pm20) cc_final: 0.7969 (pm20) REVERT: u 74 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.7996 (ttm170) REVERT: u 228 GLN cc_start: 0.6423 (OUTLIER) cc_final: 0.5745 (mt0) REVERT: v 163 ASP cc_start: 0.8756 (m-30) cc_final: 0.8508 (m-30) REVERT: v 195 ASP cc_start: 0.6979 (t70) cc_final: 0.6740 (t70) REVERT: v 199 ASN cc_start: 0.8808 (m-40) cc_final: 0.8555 (m-40) REVERT: w 105 GLU cc_start: 0.7972 (OUTLIER) cc_final: 0.7601 (mp0) REVERT: w 131 GLU cc_start: 0.8453 (mp0) cc_final: 0.7998 (mm-30) REVERT: w 167 ASN cc_start: 0.8499 (m-40) cc_final: 0.8114 (m110) REVERT: w 204 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7808 (mtpp) REVERT: w 211 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7639 (mt-10) REVERT: x 105 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7829 (mp0) REVERT: x 192 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7626 (mp0) outliers start: 282 outliers final: 150 residues processed: 1868 average time/residue: 1.7977 time to fit residues: 4207.2213 Evaluate side-chains 1951 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 1719 time to evaluate : 5.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 77 THR Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 204 LYS Chi-restraints excluded: chain E residue 218 GLU Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 105 GLU Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 GLU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 204 LYS Chi-restraints excluded: chain H residue 218 GLU Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 105 GLU Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 192 GLU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 218 GLU Chi-restraints excluded: chain K residue 224 GLU Chi-restraints excluded: chain L residue 92 VAL Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 204 LYS Chi-restraints excluded: chain M residue 92 VAL Chi-restraints excluded: chain M residue 105 GLU Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 190 THR Chi-restraints excluded: chain M residue 192 GLU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 218 GLU Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 204 LYS Chi-restraints excluded: chain N residue 218 GLU Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain O residue 112 LYS Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 192 GLU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 178 LEU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 105 GLU Chi-restraints excluded: chain Q residue 112 LYS Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 190 THR Chi-restraints excluded: chain Q residue 192 GLU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain Q residue 224 GLU Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 193 ASP Chi-restraints excluded: chain R residue 204 LYS Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 105 GLU Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 190 THR Chi-restraints excluded: chain U residue 192 GLU Chi-restraints excluded: chain U residue 193 ASP Chi-restraints excluded: chain U residue 218 GLU Chi-restraints excluded: chain U residue 224 GLU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 204 LYS Chi-restraints excluded: chain V residue 218 GLU Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 178 LEU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 178 LEU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 77 THR Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 92 VAL Chi-restraints excluded: chain 3 residue 105 GLU Chi-restraints excluded: chain 3 residue 112 LYS Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 192 GLU Chi-restraints excluded: chain 3 residue 193 ASP Chi-restraints excluded: chain 3 residue 218 GLU Chi-restraints excluded: chain 3 residue 224 GLU Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 178 LEU Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 204 LYS Chi-restraints excluded: chain 6 residue 218 GLU Chi-restraints excluded: chain 7 residue 92 VAL Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 190 THR Chi-restraints excluded: chain 7 residue 192 GLU Chi-restraints excluded: chain 7 residue 193 ASP Chi-restraints excluded: chain 8 residue 92 VAL Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 8 residue 204 LYS Chi-restraints excluded: chain 9 residue 92 VAL Chi-restraints excluded: chain 9 residue 105 GLU Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 190 THR Chi-restraints excluded: chain 9 residue 192 GLU Chi-restraints excluded: chain 9 residue 193 ASP Chi-restraints excluded: chain 9 residue 218 GLU Chi-restraints excluded: chain 9 residue 224 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 204 LYS Chi-restraints excluded: chain c residue 218 GLU Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 178 LEU Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 178 LEU Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain o residue 204 LYS Chi-restraints excluded: chain p residue 92 VAL Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 190 THR Chi-restraints excluded: chain p residue 192 GLU Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 204 LYS Chi-restraints excluded: chain q residue 218 GLU Chi-restraints excluded: chain r residue 92 VAL Chi-restraints excluded: chain r residue 105 GLU Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 190 THR Chi-restraints excluded: chain r residue 192 GLU Chi-restraints excluded: chain r residue 193 ASP Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 178 LEU Chi-restraints excluded: chain u residue 221 SER Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 204 LYS Chi-restraints excluded: chain x residue 92 VAL Chi-restraints excluded: chain x residue 105 GLU Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 192 GLU Chi-restraints excluded: chain x residue 193 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 805 optimal weight: 8.9990 chunk 530 optimal weight: 3.9990 chunk 854 optimal weight: 0.9980 chunk 521 optimal weight: 1.9990 chunk 405 optimal weight: 7.9990 chunk 594 optimal weight: 8.9990 chunk 896 optimal weight: 0.3980 chunk 825 optimal weight: 2.9990 chunk 713 optimal weight: 7.9990 chunk 74 optimal weight: 0.9990 chunk 551 optimal weight: 0.8980 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 196 GLN H 196 GLN J 96 ASN L 196 GLN N 196 GLN R 196 GLN V 196 GLN Y 96 ASN 5 96 ASN 6 196 GLN 8 196 GLN c 196 GLN j 96 ASN o 196 GLN q 196 GLN w 196 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8469 moved from start: 0.2783 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 70560 Z= 0.159 Angle : 0.419 7.752 95640 Z= 0.228 Chirality : 0.046 0.131 11220 Planarity : 0.004 0.037 12480 Dihedral : 5.004 87.487 10188 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 6.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.11 % Favored : 98.89 % Rotamer: Outliers : 2.56 % Allowed : 16.32 % Favored : 81.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.09), residues: 9300 helix: 1.68 (0.08), residues: 4440 sheet: -1.80 (0.10), residues: 2280 loop : 0.96 (0.13), residues: 2580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP x 125 HIS 0.003 0.001 HIS R 146 PHE 0.005 0.001 PHE N 186 TYR 0.009 0.001 TYR Z 114 ARG 0.001 0.000 ARG N 94 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18600 Ramachandran restraints generated. 9300 Oldfield, 0 Emsley, 9300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1893 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 1710 time to evaluate : 5.732 Fit side-chains REVERT: A 119 GLU cc_start: 0.8166 (pm20) cc_final: 0.7853 (pm20) REVERT: B 74 ARG cc_start: 0.8456 (OUTLIER) cc_final: 0.7886 (ttm170) REVERT: B 211 GLU cc_start: 0.7867 (mt-10) cc_final: 0.7563 (mt-10) REVERT: B 218 GLU cc_start: 0.8313 (tt0) cc_final: 0.7993 (tt0) REVERT: B 228 GLN cc_start: 0.6414 (OUTLIER) cc_final: 0.5717 (mt0) REVERT: C 192 GLU cc_start: 0.8158 (mp0) cc_final: 0.7927 (mm-30) REVERT: D 192 GLU cc_start: 0.8171 (mp0) cc_final: 0.7942 (mm-30) REVERT: E 105 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7499 (mp0) REVERT: E 131 GLU cc_start: 0.8417 (mp0) cc_final: 0.8015 (mm-30) REVERT: E 167 ASN cc_start: 0.8510 (m-40) cc_final: 0.8134 (m110) REVERT: E 211 GLU cc_start: 0.7985 (mt-10) cc_final: 0.7652 (mt-10) REVERT: F 105 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7798 (mp0) REVERT: F 224 GLU cc_start: 0.7353 (OUTLIER) cc_final: 0.7051 (tp30) REVERT: G 74 ARG cc_start: 0.8461 (OUTLIER) cc_final: 0.7898 (ttm170) REVERT: G 211 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7525 (mt-10) REVERT: G 218 GLU cc_start: 0.8324 (tt0) cc_final: 0.7998 (tt0) REVERT: G 228 GLN cc_start: 0.6418 (OUTLIER) cc_final: 0.5719 (mt0) REVERT: H 105 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7503 (mp0) REVERT: H 131 GLU cc_start: 0.8423 (mp0) cc_final: 0.8005 (mm-30) REVERT: H 167 ASN cc_start: 0.8509 (m-40) cc_final: 0.8134 (m110) REVERT: H 211 GLU cc_start: 0.7990 (mt-10) cc_final: 0.7679 (mt-10) REVERT: I 74 ARG cc_start: 0.8455 (OUTLIER) cc_final: 0.7888 (ttm170) REVERT: I 211 GLU cc_start: 0.7824 (mt-10) cc_final: 0.7507 (mt-10) REVERT: I 228 GLN cc_start: 0.6414 (OUTLIER) cc_final: 0.5718 (mt0) REVERT: J 192 GLU cc_start: 0.8167 (mp0) cc_final: 0.7942 (mm-30) REVERT: K 94 ARG cc_start: 0.8439 (ttm110) cc_final: 0.8216 (mtm110) REVERT: K 105 GLU cc_start: 0.8046 (OUTLIER) cc_final: 0.7804 (mp0) REVERT: K 224 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.7024 (tp30) REVERT: L 105 GLU cc_start: 0.7973 (OUTLIER) cc_final: 0.7484 (mp0) REVERT: L 131 GLU cc_start: 0.8430 (mp0) cc_final: 0.8012 (mm-30) REVERT: L 167 ASN cc_start: 0.8507 (m-40) cc_final: 0.8134 (m110) REVERT: L 211 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7677 (mt-10) REVERT: M 105 GLU cc_start: 0.8031 (OUTLIER) cc_final: 0.7798 (mp0) REVERT: M 224 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.7026 (tp30) REVERT: N 105 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7490 (mp0) REVERT: N 131 GLU cc_start: 0.8431 (mp0) cc_final: 0.8018 (mm-30) REVERT: N 167 ASN cc_start: 0.8510 (m-40) cc_final: 0.8138 (m110) REVERT: N 211 GLU cc_start: 0.7998 (mt-10) cc_final: 0.7668 (mt-10) REVERT: O 94 ARG cc_start: 0.8447 (ttm110) cc_final: 0.8214 (mtm110) REVERT: O 105 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7819 (mp0) REVERT: O 112 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8215 (tttm) REVERT: O 224 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.7021 (tp30) REVERT: P 74 ARG cc_start: 0.8458 (OUTLIER) cc_final: 0.7899 (ttm170) REVERT: P 211 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7567 (mt-10) REVERT: P 218 GLU cc_start: 0.8323 (tt0) cc_final: 0.7999 (tt0) REVERT: P 228 GLN cc_start: 0.6416 (OUTLIER) cc_final: 0.5721 (mt0) REVERT: Q 94 ARG cc_start: 0.8446 (ttm110) cc_final: 0.8212 (mtm110) REVERT: Q 105 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7833 (mp0) REVERT: Q 112 LYS cc_start: 0.8728 (OUTLIER) cc_final: 0.8216 (tttm) REVERT: Q 224 GLU cc_start: 0.7275 (OUTLIER) cc_final: 0.7024 (tp30) REVERT: R 105 GLU cc_start: 0.8001 (OUTLIER) cc_final: 0.7486 (mp0) REVERT: R 131 GLU cc_start: 0.8420 (mp0) cc_final: 0.8007 (mm-30) REVERT: R 167 ASN cc_start: 0.8516 (m-40) cc_final: 0.8147 (m110) REVERT: R 211 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7655 (mt-10) REVERT: S 192 GLU cc_start: 0.8171 (mp0) cc_final: 0.7938 (mm-30) REVERT: T 192 GLU cc_start: 0.8160 (mp0) cc_final: 0.7930 (mm-30) REVERT: U 94 ARG cc_start: 0.8439 (ttm110) cc_final: 0.8217 (mtm110) REVERT: U 105 GLU cc_start: 0.8045 (OUTLIER) cc_final: 0.7816 (mp0) REVERT: U 224 GLU cc_start: 0.7278 (OUTLIER) cc_final: 0.7025 (tp30) REVERT: V 105 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7491 (mp0) REVERT: V 131 GLU cc_start: 0.8429 (mp0) cc_final: 0.8015 (mm-30) REVERT: V 167 ASN cc_start: 0.8518 (m-40) cc_final: 0.8153 (m110) REVERT: V 211 GLU cc_start: 0.7992 (mt-10) cc_final: 0.7665 (mt-10) REVERT: W 74 ARG cc_start: 0.8459 (OUTLIER) cc_final: 0.7898 (ttm170) REVERT: W 211 GLU cc_start: 0.7878 (mt-10) cc_final: 0.7564 (mt-10) REVERT: W 218 GLU cc_start: 0.8318 (tt0) cc_final: 0.7997 (tt0) REVERT: W 228 GLN cc_start: 0.6414 (OUTLIER) cc_final: 0.5720 (mt0) REVERT: X 74 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.7884 (ttm170) REVERT: X 211 GLU cc_start: 0.7870 (mt-10) cc_final: 0.7568 (mt-10) REVERT: X 218 GLU cc_start: 0.8312 (tt0) cc_final: 0.7990 (tt0) REVERT: X 228 GLN cc_start: 0.6414 (OUTLIER) cc_final: 0.5717 (mt0) REVERT: Y 192 GLU cc_start: 0.8159 (mp0) cc_final: 0.7927 (mm-30) REVERT: Z 119 GLU cc_start: 0.8151 (pm20) cc_final: 0.7936 (pm20) REVERT: 0 119 GLU cc_start: 0.8160 (pm20) cc_final: 0.7946 (pm20) REVERT: 1 119 GLU cc_start: 0.8160 (pm20) cc_final: 0.7944 (pm20) REVERT: 2 119 GLU cc_start: 0.8163 (pm20) cc_final: 0.7952 (pm20) REVERT: 3 105 GLU cc_start: 0.8068 (OUTLIER) cc_final: 0.7830 (mp0) REVERT: 3 112 LYS cc_start: 0.8735 (OUTLIER) cc_final: 0.8222 (tttm) REVERT: 3 224 GLU cc_start: 0.7267 (OUTLIER) cc_final: 0.7015 (tp30) REVERT: 4 74 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.7885 (ttm170) REVERT: 4 211 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7606 (mt-10) REVERT: 4 228 GLN cc_start: 0.6410 (OUTLIER) cc_final: 0.5716 (mt0) REVERT: 5 192 GLU cc_start: 0.8119 (mp0) cc_final: 0.7897 (mm-30) REVERT: 6 105 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.7499 (mp0) REVERT: 6 131 GLU cc_start: 0.8417 (mp0) cc_final: 0.8007 (mm-30) REVERT: 6 167 ASN cc_start: 0.8512 (m-40) cc_final: 0.8144 (m110) REVERT: 6 211 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7655 (mt-10) REVERT: 7 105 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7829 (mp0) REVERT: 7 224 GLU cc_start: 0.7341 (OUTLIER) cc_final: 0.7041 (tp30) REVERT: 8 105 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7514 (mp0) REVERT: 8 131 GLU cc_start: 0.8423 (mp0) cc_final: 0.7997 (mm-30) REVERT: 8 167 ASN cc_start: 0.8509 (m-40) cc_final: 0.8136 (m110) REVERT: 8 211 GLU cc_start: 0.7982 (mt-10) cc_final: 0.7658 (mt-10) REVERT: 9 105 GLU cc_start: 0.8045 (OUTLIER) cc_final: 0.7800 (mp0) REVERT: 9 224 GLU cc_start: 0.7275 (OUTLIER) cc_final: 0.7026 (tp30) REVERT: a 192 GLU cc_start: 0.8162 (mp0) cc_final: 0.7930 (mm-30) REVERT: b 74 ARG cc_start: 0.8453 (OUTLIER) cc_final: 0.7888 (ttm170) REVERT: b 211 GLU cc_start: 0.7872 (mt-10) cc_final: 0.7561 (mt-10) REVERT: b 228 GLN cc_start: 0.6412 (OUTLIER) cc_final: 0.5715 (mt0) REVERT: c 105 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7511 (mp0) REVERT: c 131 GLU cc_start: 0.8418 (mp0) cc_final: 0.7995 (mm-30) REVERT: c 167 ASN cc_start: 0.8536 (m-40) cc_final: 0.8170 (m110) REVERT: c 211 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7677 (mt-10) REVERT: d 119 GLU cc_start: 0.8159 (pm20) cc_final: 0.7945 (pm20) REVERT: e 119 GLU cc_start: 0.8164 (pm20) cc_final: 0.7949 (pm20) REVERT: f 119 GLU cc_start: 0.8164 (pm20) cc_final: 0.7949 (pm20) REVERT: g 119 GLU cc_start: 0.8173 (pm20) cc_final: 0.7860 (pm20) REVERT: h 74 ARG cc_start: 0.8449 (OUTLIER) cc_final: 0.7888 (ttm170) REVERT: h 211 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7616 (mt-10) REVERT: h 228 GLN cc_start: 0.6407 (OUTLIER) cc_final: 0.5714 (mt0) REVERT: i 192 GLU cc_start: 0.8162 (mp0) cc_final: 0.7941 (mm-30) REVERT: j 192 GLU cc_start: 0.8164 (mp0) cc_final: 0.7935 (mm-30) REVERT: k 74 ARG cc_start: 0.8443 (OUTLIER) cc_final: 0.7888 (ttm170) REVERT: k 211 GLU cc_start: 0.7833 (mt-10) cc_final: 0.7534 (mt-10) REVERT: k 228 GLN cc_start: 0.6407 (OUTLIER) cc_final: 0.5711 (mt0) REVERT: l 74 ARG cc_start: 0.8455 (OUTLIER) cc_final: 0.7892 (ttm170) REVERT: l 211 GLU cc_start: 0.7923 (mt-10) cc_final: 0.7611 (mt-10) REVERT: l 228 GLN cc_start: 0.6411 (OUTLIER) cc_final: 0.5722 (mt0) REVERT: m 192 GLU cc_start: 0.8162 (mp0) cc_final: 0.7935 (mm-30) REVERT: n 119 GLU cc_start: 0.8166 (pm20) cc_final: 0.7954 (pm20) REVERT: o 105 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7516 (mp0) REVERT: o 131 GLU cc_start: 0.8423 (mp0) cc_final: 0.7998 (mm-30) REVERT: o 167 ASN cc_start: 0.8504 (m-40) cc_final: 0.8135 (m110) REVERT: o 211 GLU cc_start: 0.7964 (mt-10) cc_final: 0.7645 (mt-10) REVERT: p 105 GLU cc_start: 0.8066 (OUTLIER) cc_final: 0.7816 (mp0) REVERT: p 224 GLU cc_start: 0.7352 (OUTLIER) cc_final: 0.7050 (tp30) REVERT: q 105 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7490 (mp0) REVERT: q 131 GLU cc_start: 0.8425 (mp0) cc_final: 0.8008 (mm-30) REVERT: q 167 ASN cc_start: 0.8510 (m-40) cc_final: 0.8135 (m110) REVERT: q 211 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7684 (mt-10) REVERT: r 105 GLU cc_start: 0.8032 (OUTLIER) cc_final: 0.7797 (mp0) REVERT: r 224 GLU cc_start: 0.7352 (OUTLIER) cc_final: 0.7050 (tp30) REVERT: s 119 GLU cc_start: 0.8157 (pm20) cc_final: 0.7942 (pm20) REVERT: t 119 GLU cc_start: 0.8164 (pm20) cc_final: 0.7952 (pm20) REVERT: u 74 ARG cc_start: 0.8456 (OUTLIER) cc_final: 0.7892 (ttm170) REVERT: u 211 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7511 (mt-10) REVERT: u 228 GLN cc_start: 0.6412 (OUTLIER) cc_final: 0.5715 (mt0) REVERT: v 192 GLU cc_start: 0.8171 (mp0) cc_final: 0.7939 (mm-30) REVERT: w 105 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.7502 (mp0) REVERT: w 131 GLU cc_start: 0.8429 (mp0) cc_final: 0.8004 (mm-30) REVERT: w 167 ASN cc_start: 0.8532 (m-40) cc_final: 0.8164 (m110) REVERT: w 211 GLU cc_start: 0.8003 (mt-10) cc_final: 0.7676 (mt-10) REVERT: x 105 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7829 (mp0) REVERT: x 224 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.7043 (tp30) outliers start: 183 outliers final: 116 residues processed: 1769 average time/residue: 1.7939 time to fit residues: 3968.9952 Evaluate side-chains 1875 residues out of total 7140 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 1696 time to evaluate : 5.775 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 74 ARG Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 228 GLN Chi-restraints excluded: chain C residue 77 THR Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 77 THR Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 218 GLU Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 105 GLU Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain F residue 224 GLU Chi-restraints excluded: chain G residue 74 ARG Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 228 GLN Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 218 GLU Chi-restraints excluded: chain I residue 74 ARG Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 228 GLN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 105 GLU Chi-restraints excluded: chain K residue 171 SER Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 218 GLU Chi-restraints excluded: chain K residue 224 GLU Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain M residue 105 GLU Chi-restraints excluded: chain M residue 171 SER Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 218 GLU Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain N residue 105 GLU Chi-restraints excluded: chain N residue 193 ASP Chi-restraints excluded: chain N residue 218 GLU Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain O residue 112 LYS Chi-restraints excluded: chain O residue 171 SER Chi-restraints excluded: chain O residue 178 LEU Chi-restraints excluded: chain O residue 218 GLU Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 74 ARG Chi-restraints excluded: chain P residue 178 LEU Chi-restraints excluded: chain P residue 228 GLN Chi-restraints excluded: chain Q residue 92 VAL Chi-restraints excluded: chain Q residue 105 GLU Chi-restraints excluded: chain Q residue 112 LYS Chi-restraints excluded: chain Q residue 171 SER Chi-restraints excluded: chain Q residue 178 LEU Chi-restraints excluded: chain Q residue 218 GLU Chi-restraints excluded: chain Q residue 224 GLU Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 193 ASP Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 159 THR Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 159 THR Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain U residue 92 VAL Chi-restraints excluded: chain U residue 105 GLU Chi-restraints excluded: chain U residue 171 SER Chi-restraints excluded: chain U residue 178 LEU Chi-restraints excluded: chain U residue 218 GLU Chi-restraints excluded: chain U residue 224 GLU Chi-restraints excluded: chain V residue 105 GLU Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 218 GLU Chi-restraints excluded: chain W residue 74 ARG Chi-restraints excluded: chain W residue 178 LEU Chi-restraints excluded: chain W residue 228 GLN Chi-restraints excluded: chain X residue 74 ARG Chi-restraints excluded: chain X residue 178 LEU Chi-restraints excluded: chain X residue 228 GLN Chi-restraints excluded: chain Y residue 77 THR Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Z residue 193 ASP Chi-restraints excluded: chain 0 residue 193 ASP Chi-restraints excluded: chain 1 residue 193 ASP Chi-restraints excluded: chain 2 residue 193 ASP Chi-restraints excluded: chain 3 residue 105 GLU Chi-restraints excluded: chain 3 residue 112 LYS Chi-restraints excluded: chain 3 residue 171 SER Chi-restraints excluded: chain 3 residue 178 LEU Chi-restraints excluded: chain 3 residue 218 GLU Chi-restraints excluded: chain 3 residue 224 GLU Chi-restraints excluded: chain 4 residue 74 ARG Chi-restraints excluded: chain 4 residue 178 LEU Chi-restraints excluded: chain 4 residue 228 GLN Chi-restraints excluded: chain 5 residue 77 THR Chi-restraints excluded: chain 5 residue 159 THR Chi-restraints excluded: chain 5 residue 193 ASP Chi-restraints excluded: chain 6 residue 92 VAL Chi-restraints excluded: chain 6 residue 105 GLU Chi-restraints excluded: chain 6 residue 218 GLU Chi-restraints excluded: chain 7 residue 105 GLU Chi-restraints excluded: chain 7 residue 171 SER Chi-restraints excluded: chain 7 residue 178 LEU Chi-restraints excluded: chain 7 residue 224 GLU Chi-restraints excluded: chain 8 residue 105 GLU Chi-restraints excluded: chain 9 residue 105 GLU Chi-restraints excluded: chain 9 residue 171 SER Chi-restraints excluded: chain 9 residue 178 LEU Chi-restraints excluded: chain 9 residue 218 GLU Chi-restraints excluded: chain 9 residue 224 GLU Chi-restraints excluded: chain a residue 77 THR Chi-restraints excluded: chain a residue 159 THR Chi-restraints excluded: chain a residue 193 ASP Chi-restraints excluded: chain b residue 74 ARG Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 228 GLN Chi-restraints excluded: chain c residue 92 VAL Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 218 GLU Chi-restraints excluded: chain d residue 193 ASP Chi-restraints excluded: chain e residue 193 ASP Chi-restraints excluded: chain f residue 193 ASP Chi-restraints excluded: chain g residue 193 ASP Chi-restraints excluded: chain h residue 74 ARG Chi-restraints excluded: chain h residue 178 LEU Chi-restraints excluded: chain h residue 228 GLN Chi-restraints excluded: chain i residue 77 THR Chi-restraints excluded: chain i residue 159 THR Chi-restraints excluded: chain i residue 193 ASP Chi-restraints excluded: chain j residue 77 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 193 ASP Chi-restraints excluded: chain k residue 74 ARG Chi-restraints excluded: chain k residue 178 LEU Chi-restraints excluded: chain k residue 228 GLN Chi-restraints excluded: chain l residue 74 ARG Chi-restraints excluded: chain l residue 178 LEU Chi-restraints excluded: chain l residue 228 GLN Chi-restraints excluded: chain m residue 77 THR Chi-restraints excluded: chain m residue 159 THR Chi-restraints excluded: chain m residue 193 ASP Chi-restraints excluded: chain n residue 193 ASP Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 105 GLU Chi-restraints excluded: chain p residue 105 GLU Chi-restraints excluded: chain p residue 171 SER Chi-restraints excluded: chain p residue 178 LEU Chi-restraints excluded: chain p residue 224 GLU Chi-restraints excluded: chain q residue 92 VAL Chi-restraints excluded: chain q residue 105 GLU Chi-restraints excluded: chain q residue 193 ASP Chi-restraints excluded: chain q residue 218 GLU Chi-restraints excluded: chain r residue 105 GLU Chi-restraints excluded: chain r residue 171 SER Chi-restraints excluded: chain r residue 178 LEU Chi-restraints excluded: chain r residue 224 GLU Chi-restraints excluded: chain s residue 193 ASP Chi-restraints excluded: chain t residue 193 ASP Chi-restraints excluded: chain u residue 74 ARG Chi-restraints excluded: chain u residue 178 LEU Chi-restraints excluded: chain u residue 228 GLN Chi-restraints excluded: chain v residue 77 THR Chi-restraints excluded: chain v residue 159 THR Chi-restraints excluded: chain v residue 193 ASP Chi-restraints excluded: chain w residue 92 VAL Chi-restraints excluded: chain w residue 105 GLU Chi-restraints excluded: chain w residue 193 ASP Chi-restraints excluded: chain x residue 105 GLU Chi-restraints excluded: chain x residue 171 SER Chi-restraints excluded: chain x residue 178 LEU Chi-restraints excluded: chain x residue 190 THR Chi-restraints excluded: chain x residue 224 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 900 random chunks: chunk 437 optimal weight: 0.9990 chunk 567 optimal weight: 6.9990 chunk 760 optimal weight: 8.9990 chunk 218 optimal weight: 4.9990 chunk 658 optimal weight: 9.9990 chunk 105 optimal weight: 10.0000 chunk 198 optimal weight: 0.9990 chunk 715 optimal weight: 1.9990 chunk 299 optimal weight: 8.9990 chunk 734 optimal weight: 7.9990 chunk 90 optimal weight: 10.0000 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 196 GLN J 96 ASN K 196 GLN M 196 GLN O 196 GLN Q 196 GLN U 196 GLN 3 196 GLN 5 96 ASN 7 196 GLN 9 196 GLN c 96 ASN i 96 ASN j 96 ASN m 96 ASN o 96 ASN p 196 GLN r 196 GLN x 196 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3205 r_free = 0.3205 target = 0.112492 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2930 r_free = 0.2930 target = 0.093193 restraints weight = 76664.529| |-----------------------------------------------------------------------------| r_work (start): 0.2918 rms_B_bonded: 1.49 r_work: 0.2779 rms_B_bonded: 2.08 restraints_weight: 0.5000 r_work: 0.2631 rms_B_bonded: 3.44 restraints_weight: 0.2500 r_work (final): 0.2631 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8598 moved from start: 0.2915 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 70560 Z= 0.348 Angle : 0.521 7.424 95640 Z= 0.279 Chirality : 0.050 0.138 11220 Planarity : 0.004 0.040 12480 Dihedral : 5.283 85.015 10164 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 6.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.58 % Favored : 98.42 % Rotamer: Outliers : 3.01 % Allowed : 16.22 % Favored : 80.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.09), residues: 9300 helix: 1.26 (0.08), residues: 4500 sheet: -1.85 (0.10), residues: 2280 loop : 1.18 (0.13), residues: 2520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP r 125 HIS 0.006 0.001 HIS N 146 PHE 0.010 0.002 PHE F 95 TYR 0.009 0.002 TYR e 114 ARG 0.003 0.001 ARG t 94 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 48121.88 seconds wall clock time: 823 minutes 29.40 seconds (49409.40 seconds total)