Starting phenix.real_space_refine on Fri Mar 22 21:00:33 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8czo_27100/03_2024/8czo_27100.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8czo_27100/03_2024/8czo_27100.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8czo_27100/03_2024/8czo_27100.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8czo_27100/03_2024/8czo_27100.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8czo_27100/03_2024/8czo_27100.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8czo_27100/03_2024/8czo_27100.pdb" } resolution = 4.3 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= 0.005 sd= 0.050 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 176 5.16 5 C 21516 2.51 5 N 6204 2.21 5 O 6622 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "a GLU 59": "OE1" <-> "OE2" Residue "a GLU 85": "OE1" <-> "OE2" Residue "a GLU 105": "OE1" <-> "OE2" Residue "b GLU 59": "OE1" <-> "OE2" Residue "b GLU 85": "OE1" <-> "OE2" Residue "b GLU 105": "OE1" <-> "OE2" Residue "c GLU 59": "OE1" <-> "OE2" Residue "c GLU 85": "OE1" <-> "OE2" Residue "c GLU 105": "OE1" <-> "OE2" Residue "d GLU 59": "OE1" <-> "OE2" Residue "d GLU 85": "OE1" <-> "OE2" Residue "d GLU 105": "OE1" <-> "OE2" Residue "e GLU 59": "OE1" <-> "OE2" Residue "e GLU 85": "OE1" <-> "OE2" Residue "e GLU 105": "OE1" <-> "OE2" Residue "f GLU 59": "OE1" <-> "OE2" Residue "f GLU 85": "OE1" <-> "OE2" Residue "f GLU 105": "OE1" <-> "OE2" Residue "g GLU 59": "OE1" <-> "OE2" Residue "g GLU 85": "OE1" <-> "OE2" Residue "g GLU 105": "OE1" <-> "OE2" Residue "h GLU 59": "OE1" <-> "OE2" Residue "h GLU 85": "OE1" <-> "OE2" Residue "h GLU 105": "OE1" <-> "OE2" Residue "i GLU 59": "OE1" <-> "OE2" Residue "i GLU 85": "OE1" <-> "OE2" Residue "i GLU 105": "OE1" <-> "OE2" Residue "j GLU 59": "OE1" <-> "OE2" Residue "j GLU 85": "OE1" <-> "OE2" Residue "j GLU 105": "OE1" <-> "OE2" Residue "k GLU 59": "OE1" <-> "OE2" Residue "k GLU 85": "OE1" <-> "OE2" Residue "k GLU 105": "OE1" <-> "OE2" Residue "l GLU 59": "OE1" <-> "OE2" Residue "l GLU 85": "OE1" <-> "OE2" Residue "l GLU 105": "OE1" <-> "OE2" Residue "m GLU 59": "OE1" <-> "OE2" Residue "m GLU 85": "OE1" <-> "OE2" Residue "m GLU 105": "OE1" <-> "OE2" Residue "n GLU 59": "OE1" <-> "OE2" Residue "n GLU 85": "OE1" <-> "OE2" Residue "n GLU 105": "OE1" <-> "OE2" Residue "o GLU 59": "OE1" <-> "OE2" Residue "o GLU 85": "OE1" <-> "OE2" Residue "o GLU 105": "OE1" <-> "OE2" Residue "p GLU 59": "OE1" <-> "OE2" Residue "p GLU 85": "OE1" <-> "OE2" Residue "p GLU 105": "OE1" <-> "OE2" Residue "q GLU 59": "OE1" <-> "OE2" Residue "q GLU 85": "OE1" <-> "OE2" Residue "q GLU 105": "OE1" <-> "OE2" Residue "r GLU 59": "OE1" <-> "OE2" Residue "r GLU 85": "OE1" <-> "OE2" Residue "r GLU 105": "OE1" <-> "OE2" Residue "s GLU 59": "OE1" <-> "OE2" Residue "s GLU 85": "OE1" <-> "OE2" Residue "s GLU 105": "OE1" <-> "OE2" Residue "t GLU 59": "OE1" <-> "OE2" Residue "t GLU 85": "OE1" <-> "OE2" Residue "t GLU 105": "OE1" <-> "OE2" Residue "u GLU 59": "OE1" <-> "OE2" Residue "u GLU 85": "OE1" <-> "OE2" Residue "u GLU 105": "OE1" <-> "OE2" Residue "v GLU 59": "OE1" <-> "OE2" Residue "v GLU 85": "OE1" <-> "OE2" Residue "v GLU 105": "OE1" <-> "OE2" Residue "A GLU 53": "OE1" <-> "OE2" Residue "B GLU 53": "OE1" <-> "OE2" Residue "C GLU 53": "OE1" <-> "OE2" Residue "D GLU 53": "OE1" <-> "OE2" Residue "E GLU 53": "OE1" <-> "OE2" Residue "F GLU 53": "OE1" <-> "OE2" Residue "G GLU 53": "OE1" <-> "OE2" Residue "H GLU 53": "OE1" <-> "OE2" Residue "I GLU 53": "OE1" <-> "OE2" Residue "J GLU 53": "OE1" <-> "OE2" Residue "K GLU 53": "OE1" <-> "OE2" Residue "L GLU 53": "OE1" <-> "OE2" Residue "M GLU 53": "OE1" <-> "OE2" Residue "N GLU 53": "OE1" <-> "OE2" Residue "O GLU 53": "OE1" <-> "OE2" Residue "P GLU 53": "OE1" <-> "OE2" Residue "Q GLU 53": "OE1" <-> "OE2" Residue "R GLU 53": "OE1" <-> "OE2" Residue "S GLU 53": "OE1" <-> "OE2" Residue "T GLU 53": "OE1" <-> "OE2" Residue "U GLU 53": "OE1" <-> "OE2" Residue "V GLU 53": "OE1" <-> "OE2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 34518 Number of models: 1 Model: "" Number of chains: 44 Chain: "a" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "b" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "c" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "d" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "e" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "f" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "g" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "h" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "i" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "j" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "k" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "l" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "m" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "n" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "o" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "p" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "q" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "r" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "s" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "t" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "u" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "v" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "A" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "B" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "C" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "D" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "E" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "F" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "G" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "H" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "I" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "J" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "K" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "L" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "M" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "N" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "O" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "P" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "Q" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "S" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "T" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "U" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Chain: "V" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Time building chain proxies: 18.19, per 1000 atoms: 0.53 Number of scatterers: 34518 At special positions: 0 Unit cell: (148.756, 148.756, 172.998, 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 176 16.00 O 6622 8.00 N 6204 7.00 C 21516 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=22, symmetry=0 Simple disulfide: pdb=" SG CYS a 77 " - pdb=" SG CYS a 91 " distance=2.03 Simple disulfide: pdb=" SG CYS b 77 " - pdb=" SG CYS b 91 " distance=2.03 Simple disulfide: pdb=" SG CYS c 77 " - pdb=" SG CYS c 91 " distance=2.03 Simple disulfide: pdb=" SG CYS d 77 " - pdb=" SG CYS d 91 " distance=2.03 Simple disulfide: pdb=" SG CYS e 77 " - pdb=" SG CYS e 91 " distance=2.03 Simple disulfide: pdb=" SG CYS f 77 " - pdb=" SG CYS f 91 " distance=2.03 Simple disulfide: pdb=" SG CYS g 77 " - pdb=" SG CYS g 91 " distance=2.03 Simple disulfide: pdb=" SG CYS h 77 " - pdb=" SG CYS h 91 " distance=2.03 Simple disulfide: pdb=" SG CYS i 77 " - pdb=" SG CYS i 91 " distance=2.03 Simple disulfide: pdb=" SG CYS j 77 " - pdb=" SG CYS j 91 " distance=2.03 Simple disulfide: pdb=" SG CYS k 77 " - pdb=" SG CYS k 91 " distance=2.03 Simple disulfide: pdb=" SG CYS l 77 " - pdb=" SG CYS l 91 " distance=2.03 Simple disulfide: pdb=" SG CYS m 77 " - pdb=" SG CYS m 91 " distance=2.03 Simple disulfide: pdb=" SG CYS n 77 " - pdb=" SG CYS n 91 " distance=2.03 Simple disulfide: pdb=" SG CYS o 77 " - pdb=" SG CYS o 91 " distance=2.03 Simple disulfide: pdb=" SG CYS p 77 " - pdb=" SG CYS p 91 " distance=2.03 Simple disulfide: pdb=" SG CYS q 77 " - pdb=" SG CYS q 91 " distance=2.03 Simple disulfide: pdb=" SG CYS r 77 " - pdb=" SG CYS r 91 " distance=2.03 Simple disulfide: pdb=" SG CYS s 77 " - pdb=" SG CYS s 91 " distance=2.03 Simple disulfide: pdb=" SG CYS t 77 " - pdb=" SG CYS t 91 " distance=2.03 Simple disulfide: pdb=" SG CYS u 77 " - pdb=" SG CYS u 91 " distance=2.03 Simple disulfide: pdb=" SG CYS v 77 " - pdb=" SG CYS v 91 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 14.20 Conformation dependent library (CDL) restraints added in 5.7 seconds 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8184 Finding SS restraints... Secondary structure from input PDB file: 308 helices and 0 sheets defined 81.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.32 Creating SS restraints... Processing helix chain 'a' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG a 40 " --> pdb=" O PRO a 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU a 41 " --> pdb=" O LEU a 37 " (cutoff:3.500A) Processing helix chain 'a' and resid 53 through 60 Processing helix chain 'a' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS a 80 " --> pdb=" O GLN a 76 " (cutoff:3.500A) Processing helix chain 'a' and resid 87 through 98 Processing helix chain 'a' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE a 109 " --> pdb=" O GLU a 105 " (cutoff:3.500A) Processing helix chain 'a' and resid 115 through 122 removed outlier: 4.163A pdb=" N LEU a 119 " --> pdb=" O HIS a 115 " (cutoff:3.500A) Processing helix chain 'b' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG b 40 " --> pdb=" O PRO b 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU b 41 " --> pdb=" O LEU b 37 " (cutoff:3.500A) Processing helix chain 'b' and resid 53 through 60 Processing helix chain 'b' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS b 80 " --> pdb=" O GLN b 76 " (cutoff:3.500A) Processing helix chain 'b' and resid 87 through 98 Processing helix chain 'b' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE b 109 " --> pdb=" O GLU b 105 " (cutoff:3.500A) Processing helix chain 'b' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU b 119 " --> pdb=" O HIS b 115 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG c 40 " --> pdb=" O PRO c 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU c 41 " --> pdb=" O LEU c 37 " (cutoff:3.500A) Processing helix chain 'c' and resid 53 through 60 Processing helix chain 'c' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS c 80 " --> pdb=" O GLN c 76 " (cutoff:3.500A) Processing helix chain 'c' and resid 87 through 98 Processing helix chain 'c' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE c 109 " --> pdb=" O GLU c 105 " (cutoff:3.500A) Processing helix chain 'c' and resid 115 through 122 removed outlier: 4.165A pdb=" N LEU c 119 " --> pdb=" O HIS c 115 " (cutoff:3.500A) Processing helix chain 'd' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG d 40 " --> pdb=" O PRO d 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU d 41 " --> pdb=" O LEU d 37 " (cutoff:3.500A) Processing helix chain 'd' and resid 53 through 60 Processing helix chain 'd' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS d 80 " --> pdb=" O GLN d 76 " (cutoff:3.500A) Processing helix chain 'd' and resid 87 through 98 Processing helix chain 'd' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE d 109 " --> pdb=" O GLU d 105 " (cutoff:3.500A) Processing helix chain 'd' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU d 119 " --> pdb=" O HIS d 115 " (cutoff:3.500A) Processing helix chain 'e' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG e 40 " --> pdb=" O PRO e 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU e 41 " --> pdb=" O LEU e 37 " (cutoff:3.500A) Processing helix chain 'e' and resid 53 through 60 Processing helix chain 'e' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS e 80 " --> pdb=" O GLN e 76 " (cutoff:3.500A) Processing helix chain 'e' and resid 87 through 98 Processing helix chain 'e' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE e 109 " --> pdb=" O GLU e 105 " (cutoff:3.500A) Processing helix chain 'e' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU e 119 " --> pdb=" O HIS e 115 " (cutoff:3.500A) Processing helix chain 'f' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG f 40 " --> pdb=" O PRO f 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU f 41 " --> pdb=" O LEU f 37 " (cutoff:3.500A) Processing helix chain 'f' and resid 53 through 60 Processing helix chain 'f' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS f 80 " --> pdb=" O GLN f 76 " (cutoff:3.500A) Processing helix chain 'f' and resid 87 through 98 Processing helix chain 'f' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE f 109 " --> pdb=" O GLU f 105 " (cutoff:3.500A) Processing helix chain 'f' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU f 119 " --> pdb=" O HIS f 115 " (cutoff:3.500A) Processing helix chain 'g' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG g 40 " --> pdb=" O PRO g 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU g 41 " --> pdb=" O LEU g 37 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 60 Processing helix chain 'g' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS g 80 " --> pdb=" O GLN g 76 " (cutoff:3.500A) Processing helix chain 'g' and resid 87 through 98 Processing helix chain 'g' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE g 109 " --> pdb=" O GLU g 105 " (cutoff:3.500A) Processing helix chain 'g' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU g 119 " --> pdb=" O HIS g 115 " (cutoff:3.500A) Processing helix chain 'h' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG h 40 " --> pdb=" O PRO h 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU h 41 " --> pdb=" O LEU h 37 " (cutoff:3.500A) Processing helix chain 'h' and resid 53 through 60 Processing helix chain 'h' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS h 80 " --> pdb=" O GLN h 76 " (cutoff:3.500A) Processing helix chain 'h' and resid 87 through 98 Processing helix chain 'h' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE h 109 " --> pdb=" O GLU h 105 " (cutoff:3.500A) Processing helix chain 'h' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU h 119 " --> pdb=" O HIS h 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG i 40 " --> pdb=" O PRO i 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU i 41 " --> pdb=" O LEU i 37 " (cutoff:3.500A) Processing helix chain 'i' and resid 53 through 60 Processing helix chain 'i' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS i 80 " --> pdb=" O GLN i 76 " (cutoff:3.500A) Processing helix chain 'i' and resid 87 through 98 Processing helix chain 'i' and resid 104 through 113 removed outlier: 3.892A pdb=" N PHE i 109 " --> pdb=" O GLU i 105 " (cutoff:3.500A) Processing helix chain 'i' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU i 119 " --> pdb=" O HIS i 115 " (cutoff:3.500A) Processing helix chain 'j' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG j 40 " --> pdb=" O PRO j 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU j 41 " --> pdb=" O LEU j 37 " (cutoff:3.500A) Processing helix chain 'j' and resid 53 through 60 Processing helix chain 'j' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS j 80 " --> pdb=" O GLN j 76 " (cutoff:3.500A) Processing helix chain 'j' and resid 87 through 98 Processing helix chain 'j' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE j 109 " --> pdb=" O GLU j 105 " (cutoff:3.500A) Processing helix chain 'j' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU j 119 " --> pdb=" O HIS j 115 " (cutoff:3.500A) Processing helix chain 'k' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG k 40 " --> pdb=" O PRO k 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU k 41 " --> pdb=" O LEU k 37 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 60 Processing helix chain 'k' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS k 80 " --> pdb=" O GLN k 76 " (cutoff:3.500A) Processing helix chain 'k' and resid 87 through 98 Processing helix chain 'k' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE k 109 " --> pdb=" O GLU k 105 " (cutoff:3.500A) Processing helix chain 'k' and resid 115 through 122 removed outlier: 4.165A pdb=" N LEU k 119 " --> pdb=" O HIS k 115 " (cutoff:3.500A) Processing helix chain 'l' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG l 40 " --> pdb=" O PRO l 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU l 41 " --> pdb=" O LEU l 37 " (cutoff:3.500A) Processing helix chain 'l' and resid 53 through 60 Processing helix chain 'l' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS l 80 " --> pdb=" O GLN l 76 " (cutoff:3.500A) Processing helix chain 'l' and resid 87 through 98 Processing helix chain 'l' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE l 109 " --> pdb=" O GLU l 105 " (cutoff:3.500A) Processing helix chain 'l' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU l 119 " --> pdb=" O HIS l 115 " (cutoff:3.500A) Processing helix chain 'm' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG m 40 " --> pdb=" O PRO m 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU m 41 " --> pdb=" O LEU m 37 " (cutoff:3.500A) Processing helix chain 'm' and resid 53 through 60 Processing helix chain 'm' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS m 80 " --> pdb=" O GLN m 76 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 98 Processing helix chain 'm' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE m 109 " --> pdb=" O GLU m 105 " (cutoff:3.500A) Processing helix chain 'm' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU m 119 " --> pdb=" O HIS m 115 " (cutoff:3.500A) Processing helix chain 'n' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG n 40 " --> pdb=" O PRO n 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU n 41 " --> pdb=" O LEU n 37 " (cutoff:3.500A) Processing helix chain 'n' and resid 53 through 60 Processing helix chain 'n' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS n 80 " --> pdb=" O GLN n 76 " (cutoff:3.500A) Processing helix chain 'n' and resid 87 through 98 Processing helix chain 'n' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE n 109 " --> pdb=" O GLU n 105 " (cutoff:3.500A) Processing helix chain 'n' and resid 115 through 122 removed outlier: 4.165A pdb=" N LEU n 119 " --> pdb=" O HIS n 115 " (cutoff:3.500A) Processing helix chain 'o' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG o 40 " --> pdb=" O PRO o 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU o 41 " --> pdb=" O LEU o 37 " (cutoff:3.500A) Processing helix chain 'o' and resid 53 through 60 Processing helix chain 'o' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS o 80 " --> pdb=" O GLN o 76 " (cutoff:3.500A) Processing helix chain 'o' and resid 87 through 98 Processing helix chain 'o' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE o 109 " --> pdb=" O GLU o 105 " (cutoff:3.500A) Processing helix chain 'o' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU o 119 " --> pdb=" O HIS o 115 " (cutoff:3.500A) Processing helix chain 'p' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG p 40 " --> pdb=" O PRO p 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU p 41 " --> pdb=" O LEU p 37 " (cutoff:3.500A) Processing helix chain 'p' and resid 53 through 60 Processing helix chain 'p' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS p 80 " --> pdb=" O GLN p 76 " (cutoff:3.500A) Processing helix chain 'p' and resid 87 through 98 Processing helix chain 'p' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE p 109 " --> pdb=" O GLU p 105 " (cutoff:3.500A) Processing helix chain 'p' and resid 115 through 122 removed outlier: 4.163A pdb=" N LEU p 119 " --> pdb=" O HIS p 115 " (cutoff:3.500A) Processing helix chain 'q' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG q 40 " --> pdb=" O PRO q 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU q 41 " --> pdb=" O LEU q 37 " (cutoff:3.500A) Processing helix chain 'q' and resid 53 through 60 Processing helix chain 'q' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS q 80 " --> pdb=" O GLN q 76 " (cutoff:3.500A) Processing helix chain 'q' and resid 87 through 98 Processing helix chain 'q' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE q 109 " --> pdb=" O GLU q 105 " (cutoff:3.500A) Processing helix chain 'q' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU q 119 " --> pdb=" O HIS q 115 " (cutoff:3.500A) Processing helix chain 'r' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG r 40 " --> pdb=" O PRO r 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU r 41 " --> pdb=" O LEU r 37 " (cutoff:3.500A) Processing helix chain 'r' and resid 53 through 60 Processing helix chain 'r' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS r 80 " --> pdb=" O GLN r 76 " (cutoff:3.500A) Processing helix chain 'r' and resid 87 through 98 Processing helix chain 'r' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE r 109 " --> pdb=" O GLU r 105 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU r 119 " --> pdb=" O HIS r 115 " (cutoff:3.500A) Processing helix chain 's' and resid 34 through 47 removed outlier: 4.377A pdb=" N ARG s 40 " --> pdb=" O PRO s 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU s 41 " --> pdb=" O LEU s 37 " (cutoff:3.500A) Processing helix chain 's' and resid 53 through 60 Processing helix chain 's' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS s 80 " --> pdb=" O GLN s 76 " (cutoff:3.500A) Processing helix chain 's' and resid 87 through 98 Processing helix chain 's' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE s 109 " --> pdb=" O GLU s 105 " (cutoff:3.500A) Processing helix chain 's' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU s 119 " --> pdb=" O HIS s 115 " (cutoff:3.500A) Processing helix chain 't' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG t 40 " --> pdb=" O PRO t 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU t 41 " --> pdb=" O LEU t 37 " (cutoff:3.500A) Processing helix chain 't' and resid 53 through 60 Processing helix chain 't' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS t 80 " --> pdb=" O GLN t 76 " (cutoff:3.500A) Processing helix chain 't' and resid 87 through 98 Processing helix chain 't' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE t 109 " --> pdb=" O GLU t 105 " (cutoff:3.500A) Processing helix chain 't' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU t 119 " --> pdb=" O HIS t 115 " (cutoff:3.500A) Processing helix chain 'u' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG u 40 " --> pdb=" O PRO u 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU u 41 " --> pdb=" O LEU u 37 " (cutoff:3.500A) Processing helix chain 'u' and resid 53 through 60 Processing helix chain 'u' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS u 80 " --> pdb=" O GLN u 76 " (cutoff:3.500A) Processing helix chain 'u' and resid 87 through 98 Processing helix chain 'u' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE u 109 " --> pdb=" O GLU u 105 " (cutoff:3.500A) Processing helix chain 'u' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU u 119 " --> pdb=" O HIS u 115 " (cutoff:3.500A) Processing helix chain 'v' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG v 40 " --> pdb=" O PRO v 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU v 41 " --> pdb=" O LEU v 37 " (cutoff:3.500A) Processing helix chain 'v' and resid 53 through 60 Processing helix chain 'v' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS v 80 " --> pdb=" O GLN v 76 " (cutoff:3.500A) Processing helix chain 'v' and resid 87 through 98 Processing helix chain 'v' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE v 109 " --> pdb=" O GLU v 105 " (cutoff:3.500A) Processing helix chain 'v' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU v 119 " --> pdb=" O HIS v 115 " (cutoff:3.500A) Processing helix chain 'A' and resid 12 through 24 removed outlier: 3.521A pdb=" N VAL A 16 " --> pdb=" O ASP A 12 " (cutoff:3.500A) Processing helix chain 'A' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS A 31 " --> pdb=" O TYR A 27 " (cutoff:3.500A) Processing helix chain 'A' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP A 39 " --> pdb=" O GLU A 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS A 40 " --> pdb=" O ARG A 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU A 41 " --> pdb=" O HIS A 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG A 42 " --> pdb=" O PHE A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 44 through 46 No H-bonds generated for 'chain 'A' and resid 44 through 46' Processing helix chain 'A' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG A 58 " --> pdb=" O GLU A 54 " (cutoff:3.500A) Processing helix chain 'A' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU A 74 " --> pdb=" O ASP A 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN A 75 " --> pdb=" O TYR A 71 " (cutoff:3.500A) Processing helix chain 'A' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU A 82 " --> pdb=" O GLY A 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG A 88 " --> pdb=" O GLU A 84 " (cutoff:3.500A) Processing helix chain 'A' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN A 92 " --> pdb=" O ARG A 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN A 93 " --> pdb=" O GLU A 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE A 94 " --> pdb=" O LYS A 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN A 97 " --> pdb=" O ASN A 93 " (cutoff:3.500A) Processing helix chain 'B' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL B 16 " --> pdb=" O ASP B 12 " (cutoff:3.500A) Processing helix chain 'B' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS B 31 " --> pdb=" O TYR B 27 " (cutoff:3.500A) Processing helix chain 'B' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP B 39 " --> pdb=" O GLU B 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS B 40 " --> pdb=" O ARG B 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU B 41 " --> pdb=" O HIS B 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG B 42 " --> pdb=" O PHE B 38 " (cutoff:3.500A) Processing helix chain 'B' and resid 44 through 46 No H-bonds generated for 'chain 'B' and resid 44 through 46' Processing helix chain 'B' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG B 58 " --> pdb=" O GLU B 54 " (cutoff:3.500A) Processing helix chain 'B' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU B 74 " --> pdb=" O ASP B 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN B 75 " --> pdb=" O TYR B 71 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU B 82 " --> pdb=" O GLY B 78 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG B 88 " --> pdb=" O GLU B 84 " (cutoff:3.500A) Processing helix chain 'B' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN B 92 " --> pdb=" O ARG B 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN B 93 " --> pdb=" O GLU B 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE B 94 " --> pdb=" O LYS B 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN B 97 " --> pdb=" O ASN B 93 " (cutoff:3.500A) Processing helix chain 'C' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL C 16 " --> pdb=" O ASP C 12 " (cutoff:3.500A) Processing helix chain 'C' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS C 31 " --> pdb=" O TYR C 27 " (cutoff:3.500A) Processing helix chain 'C' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP C 39 " --> pdb=" O GLU C 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS C 40 " --> pdb=" O ARG C 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU C 41 " --> pdb=" O HIS C 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG C 42 " --> pdb=" O PHE C 38 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 46 No H-bonds generated for 'chain 'C' and resid 44 through 46' Processing helix chain 'C' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG C 58 " --> pdb=" O GLU C 54 " (cutoff:3.500A) Processing helix chain 'C' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU C 74 " --> pdb=" O ASP C 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN C 75 " --> pdb=" O TYR C 71 " (cutoff:3.500A) Processing helix chain 'C' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU C 82 " --> pdb=" O GLY C 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG C 88 " --> pdb=" O GLU C 84 " (cutoff:3.500A) Processing helix chain 'C' and resid 88 through 115 removed outlier: 3.726A pdb=" N GLN C 92 " --> pdb=" O ARG C 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN C 93 " --> pdb=" O GLU C 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE C 94 " --> pdb=" O LYS C 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN C 97 " --> pdb=" O ASN C 93 " (cutoff:3.500A) Processing helix chain 'D' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL D 16 " --> pdb=" O ASP D 12 " (cutoff:3.500A) Processing helix chain 'D' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS D 31 " --> pdb=" O TYR D 27 " (cutoff:3.500A) Processing helix chain 'D' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP D 39 " --> pdb=" O GLU D 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS D 40 " --> pdb=" O ARG D 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU D 41 " --> pdb=" O HIS D 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG D 42 " --> pdb=" O PHE D 38 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 46 No H-bonds generated for 'chain 'D' and resid 44 through 46' Processing helix chain 'D' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG D 58 " --> pdb=" O GLU D 54 " (cutoff:3.500A) Processing helix chain 'D' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU D 74 " --> pdb=" O ASP D 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN D 75 " --> pdb=" O TYR D 71 " (cutoff:3.500A) Processing helix chain 'D' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU D 82 " --> pdb=" O GLY D 78 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG D 88 " --> pdb=" O GLU D 84 " (cutoff:3.500A) Processing helix chain 'D' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN D 92 " --> pdb=" O ARG D 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN D 93 " --> pdb=" O GLU D 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE D 94 " --> pdb=" O LYS D 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN D 97 " --> pdb=" O ASN D 93 " (cutoff:3.500A) Processing helix chain 'E' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL E 16 " --> pdb=" O ASP E 12 " (cutoff:3.500A) Processing helix chain 'E' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS E 31 " --> pdb=" O TYR E 27 " (cutoff:3.500A) Processing helix chain 'E' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP E 39 " --> pdb=" O GLU E 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS E 40 " --> pdb=" O ARG E 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU E 41 " --> pdb=" O HIS E 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG E 42 " --> pdb=" O PHE E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 46 No H-bonds generated for 'chain 'E' and resid 44 through 46' Processing helix chain 'E' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG E 58 " --> pdb=" O GLU E 54 " (cutoff:3.500A) Processing helix chain 'E' and resid 62 through 75 removed outlier: 4.043A pdb=" N GLU E 74 " --> pdb=" O ASP E 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN E 75 " --> pdb=" O TYR E 71 " (cutoff:3.500A) Processing helix chain 'E' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU E 82 " --> pdb=" O GLY E 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG E 88 " --> pdb=" O GLU E 84 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN E 92 " --> pdb=" O ARG E 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN E 93 " --> pdb=" O GLU E 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE E 94 " --> pdb=" O LYS E 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN E 97 " --> pdb=" O ASN E 93 " (cutoff:3.500A) Processing helix chain 'F' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL F 16 " --> pdb=" O ASP F 12 " (cutoff:3.500A) Processing helix chain 'F' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS F 31 " --> pdb=" O TYR F 27 " (cutoff:3.500A) Processing helix chain 'F' and resid 34 through 43 removed outlier: 3.712A pdb=" N ASP F 39 " --> pdb=" O GLU F 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS F 40 " --> pdb=" O ARG F 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU F 41 " --> pdb=" O HIS F 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG F 42 " --> pdb=" O PHE F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 46 No H-bonds generated for 'chain 'F' and resid 44 through 46' Processing helix chain 'F' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG F 58 " --> pdb=" O GLU F 54 " (cutoff:3.500A) Processing helix chain 'F' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU F 74 " --> pdb=" O ASP F 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN F 75 " --> pdb=" O TYR F 71 " (cutoff:3.500A) Processing helix chain 'F' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU F 82 " --> pdb=" O GLY F 78 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG F 88 " --> pdb=" O GLU F 84 " (cutoff:3.500A) Processing helix chain 'F' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN F 92 " --> pdb=" O ARG F 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN F 93 " --> pdb=" O GLU F 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE F 94 " --> pdb=" O LYS F 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN F 97 " --> pdb=" O ASN F 93 " (cutoff:3.500A) Processing helix chain 'G' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL G 16 " --> pdb=" O ASP G 12 " (cutoff:3.500A) Processing helix chain 'G' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS G 31 " --> pdb=" O TYR G 27 " (cutoff:3.500A) Processing helix chain 'G' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP G 39 " --> pdb=" O GLU G 35 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS G 40 " --> pdb=" O ARG G 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU G 41 " --> pdb=" O HIS G 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG G 42 " --> pdb=" O PHE G 38 " (cutoff:3.500A) Processing helix chain 'G' and resid 44 through 46 No H-bonds generated for 'chain 'G' and resid 44 through 46' Processing helix chain 'G' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG G 58 " --> pdb=" O GLU G 54 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU G 74 " --> pdb=" O ASP G 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN G 75 " --> pdb=" O TYR G 71 " (cutoff:3.500A) Processing helix chain 'G' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU G 82 " --> pdb=" O GLY G 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG G 88 " --> pdb=" O GLU G 84 " (cutoff:3.500A) Processing helix chain 'G' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN G 92 " --> pdb=" O ARG G 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN G 93 " --> pdb=" O GLU G 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE G 94 " --> pdb=" O LYS G 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN G 97 " --> pdb=" O ASN G 93 " (cutoff:3.500A) Processing helix chain 'H' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL H 16 " --> pdb=" O ASP H 12 " (cutoff:3.500A) Processing helix chain 'H' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS H 31 " --> pdb=" O TYR H 27 " (cutoff:3.500A) Processing helix chain 'H' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP H 39 " --> pdb=" O GLU H 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS H 40 " --> pdb=" O ARG H 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU H 41 " --> pdb=" O HIS H 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG H 42 " --> pdb=" O PHE H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 44 through 46 No H-bonds generated for 'chain 'H' and resid 44 through 46' Processing helix chain 'H' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG H 58 " --> pdb=" O GLU H 54 " (cutoff:3.500A) Processing helix chain 'H' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU H 74 " --> pdb=" O ASP H 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN H 75 " --> pdb=" O TYR H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU H 82 " --> pdb=" O GLY H 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG H 88 " --> pdb=" O GLU H 84 " (cutoff:3.500A) Processing helix chain 'H' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN H 92 " --> pdb=" O ARG H 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN H 93 " --> pdb=" O GLU H 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE H 94 " --> pdb=" O LYS H 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN H 97 " --> pdb=" O ASN H 93 " (cutoff:3.500A) Processing helix chain 'I' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL I 16 " --> pdb=" O ASP I 12 " (cutoff:3.500A) Processing helix chain 'I' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS I 31 " --> pdb=" O TYR I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 34 through 43 removed outlier: 3.712A pdb=" N ASP I 39 " --> pdb=" O GLU I 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS I 40 " --> pdb=" O ARG I 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU I 41 " --> pdb=" O HIS I 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG I 42 " --> pdb=" O PHE I 38 " (cutoff:3.500A) Processing helix chain 'I' and resid 44 through 46 No H-bonds generated for 'chain 'I' and resid 44 through 46' Processing helix chain 'I' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG I 58 " --> pdb=" O GLU I 54 " (cutoff:3.500A) Processing helix chain 'I' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU I 74 " --> pdb=" O ASP I 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN I 75 " --> pdb=" O TYR I 71 " (cutoff:3.500A) Processing helix chain 'I' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU I 82 " --> pdb=" O GLY I 78 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG I 88 " --> pdb=" O GLU I 84 " (cutoff:3.500A) Processing helix chain 'I' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN I 92 " --> pdb=" O ARG I 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN I 93 " --> pdb=" O GLU I 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE I 94 " --> pdb=" O LYS I 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN I 97 " --> pdb=" O ASN I 93 " (cutoff:3.500A) Processing helix chain 'J' and resid 12 through 24 removed outlier: 3.521A pdb=" N VAL J 16 " --> pdb=" O ASP J 12 " (cutoff:3.500A) Processing helix chain 'J' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS J 31 " --> pdb=" O TYR J 27 " (cutoff:3.500A) Processing helix chain 'J' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP J 39 " --> pdb=" O GLU J 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS J 40 " --> pdb=" O ARG J 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU J 41 " --> pdb=" O HIS J 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG J 42 " --> pdb=" O PHE J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 44 through 46 No H-bonds generated for 'chain 'J' and resid 44 through 46' Processing helix chain 'J' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG J 58 " --> pdb=" O GLU J 54 " (cutoff:3.500A) Processing helix chain 'J' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU J 74 " --> pdb=" O ASP J 70 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ASN J 75 " --> pdb=" O TYR J 71 " (cutoff:3.500A) Processing helix chain 'J' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU J 82 " --> pdb=" O GLY J 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG J 88 " --> pdb=" O GLU J 84 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN J 92 " --> pdb=" O ARG J 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN J 93 " --> pdb=" O GLU J 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE J 94 " --> pdb=" O LYS J 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN J 97 " --> pdb=" O ASN J 93 " (cutoff:3.500A) Processing helix chain 'K' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL K 16 " --> pdb=" O ASP K 12 " (cutoff:3.500A) Processing helix chain 'K' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS K 31 " --> pdb=" O TYR K 27 " (cutoff:3.500A) Processing helix chain 'K' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP K 39 " --> pdb=" O GLU K 35 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS K 40 " --> pdb=" O ARG K 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU K 41 " --> pdb=" O HIS K 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG K 42 " --> pdb=" O PHE K 38 " (cutoff:3.500A) Processing helix chain 'K' and resid 44 through 46 No H-bonds generated for 'chain 'K' and resid 44 through 46' Processing helix chain 'K' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG K 58 " --> pdb=" O GLU K 54 " (cutoff:3.500A) Processing helix chain 'K' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU K 74 " --> pdb=" O ASP K 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN K 75 " --> pdb=" O TYR K 71 " (cutoff:3.500A) Processing helix chain 'K' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU K 82 " --> pdb=" O GLY K 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG K 88 " --> pdb=" O GLU K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN K 92 " --> pdb=" O ARG K 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN K 93 " --> pdb=" O GLU K 89 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N PHE K 94 " --> pdb=" O LYS K 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN K 97 " --> pdb=" O ASN K 93 " (cutoff:3.500A) Processing helix chain 'L' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL L 16 " --> pdb=" O ASP L 12 " (cutoff:3.500A) Processing helix chain 'L' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS L 31 " --> pdb=" O TYR L 27 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP L 39 " --> pdb=" O GLU L 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS L 40 " --> pdb=" O ARG L 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU L 41 " --> pdb=" O HIS L 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG L 42 " --> pdb=" O PHE L 38 " (cutoff:3.500A) Processing helix chain 'L' and resid 44 through 46 No H-bonds generated for 'chain 'L' and resid 44 through 46' Processing helix chain 'L' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG L 58 " --> pdb=" O GLU L 54 " (cutoff:3.500A) Processing helix chain 'L' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU L 74 " --> pdb=" O ASP L 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN L 75 " --> pdb=" O TYR L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU L 82 " --> pdb=" O GLY L 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG L 88 " --> pdb=" O GLU L 84 " (cutoff:3.500A) Processing helix chain 'L' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN L 92 " --> pdb=" O ARG L 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN L 93 " --> pdb=" O GLU L 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE L 94 " --> pdb=" O LYS L 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN L 97 " --> pdb=" O ASN L 93 " (cutoff:3.500A) Processing helix chain 'M' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL M 16 " --> pdb=" O ASP M 12 " (cutoff:3.500A) Processing helix chain 'M' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS M 31 " --> pdb=" O TYR M 27 " (cutoff:3.500A) Processing helix chain 'M' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP M 39 " --> pdb=" O GLU M 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS M 40 " --> pdb=" O ARG M 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU M 41 " --> pdb=" O HIS M 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG M 42 " --> pdb=" O PHE M 38 " (cutoff:3.500A) Processing helix chain 'M' and resid 44 through 46 No H-bonds generated for 'chain 'M' and resid 44 through 46' Processing helix chain 'M' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG M 58 " --> pdb=" O GLU M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU M 74 " --> pdb=" O ASP M 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN M 75 " --> pdb=" O TYR M 71 " (cutoff:3.500A) Processing helix chain 'M' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU M 82 " --> pdb=" O GLY M 78 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG M 88 " --> pdb=" O GLU M 84 " (cutoff:3.500A) Processing helix chain 'M' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN M 92 " --> pdb=" O ARG M 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN M 93 " --> pdb=" O GLU M 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE M 94 " --> pdb=" O LYS M 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN M 97 " --> pdb=" O ASN M 93 " (cutoff:3.500A) Processing helix chain 'N' and resid 12 through 24 removed outlier: 3.521A pdb=" N VAL N 16 " --> pdb=" O ASP N 12 " (cutoff:3.500A) Processing helix chain 'N' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS N 31 " --> pdb=" O TYR N 27 " (cutoff:3.500A) Processing helix chain 'N' and resid 34 through 43 removed outlier: 3.712A pdb=" N ASP N 39 " --> pdb=" O GLU N 35 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N HIS N 40 " --> pdb=" O ARG N 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU N 41 " --> pdb=" O HIS N 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG N 42 " --> pdb=" O PHE N 38 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 46 No H-bonds generated for 'chain 'N' and resid 44 through 46' Processing helix chain 'N' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG N 58 " --> pdb=" O GLU N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU N 74 " --> pdb=" O ASP N 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN N 75 " --> pdb=" O TYR N 71 " (cutoff:3.500A) Processing helix chain 'N' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU N 82 " --> pdb=" O GLY N 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG N 88 " --> pdb=" O GLU N 84 " (cutoff:3.500A) Processing helix chain 'N' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN N 92 " --> pdb=" O ARG N 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN N 93 " --> pdb=" O GLU N 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE N 94 " --> pdb=" O LYS N 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN N 97 " --> pdb=" O ASN N 93 " (cutoff:3.500A) Processing helix chain 'O' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL O 16 " --> pdb=" O ASP O 12 " (cutoff:3.500A) Processing helix chain 'O' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS O 31 " --> pdb=" O TYR O 27 " (cutoff:3.500A) Processing helix chain 'O' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP O 39 " --> pdb=" O GLU O 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS O 40 " --> pdb=" O ARG O 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU O 41 " --> pdb=" O HIS O 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG O 42 " --> pdb=" O PHE O 38 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 46 No H-bonds generated for 'chain 'O' and resid 44 through 46' Processing helix chain 'O' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG O 58 " --> pdb=" O GLU O 54 " (cutoff:3.500A) Processing helix chain 'O' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU O 74 " --> pdb=" O ASP O 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN O 75 " --> pdb=" O TYR O 71 " (cutoff:3.500A) Processing helix chain 'O' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU O 82 " --> pdb=" O GLY O 78 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG O 88 " --> pdb=" O GLU O 84 " (cutoff:3.500A) Processing helix chain 'O' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN O 92 " --> pdb=" O ARG O 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN O 93 " --> pdb=" O GLU O 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE O 94 " --> pdb=" O LYS O 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN O 97 " --> pdb=" O ASN O 93 " (cutoff:3.500A) Processing helix chain 'P' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL P 16 " --> pdb=" O ASP P 12 " (cutoff:3.500A) Processing helix chain 'P' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS P 31 " --> pdb=" O TYR P 27 " (cutoff:3.500A) Processing helix chain 'P' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP P 39 " --> pdb=" O GLU P 35 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS P 40 " --> pdb=" O ARG P 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU P 41 " --> pdb=" O HIS P 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG P 42 " --> pdb=" O PHE P 38 " (cutoff:3.500A) Processing helix chain 'P' and resid 44 through 46 No H-bonds generated for 'chain 'P' and resid 44 through 46' Processing helix chain 'P' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG P 58 " --> pdb=" O GLU P 54 " (cutoff:3.500A) Processing helix chain 'P' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU P 74 " --> pdb=" O ASP P 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN P 75 " --> pdb=" O TYR P 71 " (cutoff:3.500A) Processing helix chain 'P' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU P 82 " --> pdb=" O GLY P 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG P 88 " --> pdb=" O GLU P 84 " (cutoff:3.500A) Processing helix chain 'P' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN P 92 " --> pdb=" O ARG P 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN P 93 " --> pdb=" O GLU P 89 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N PHE P 94 " --> pdb=" O LYS P 90 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLN P 97 " --> pdb=" O ASN P 93 " (cutoff:3.500A) Processing helix chain 'Q' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL Q 16 " --> pdb=" O ASP Q 12 " (cutoff:3.500A) Processing helix chain 'Q' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS Q 31 " --> pdb=" O TYR Q 27 " (cutoff:3.500A) Processing helix chain 'Q' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP Q 39 " --> pdb=" O GLU Q 35 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS Q 40 " --> pdb=" O ARG Q 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU Q 41 " --> pdb=" O HIS Q 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG Q 42 " --> pdb=" O PHE Q 38 " (cutoff:3.500A) Processing helix chain 'Q' and resid 44 through 46 No H-bonds generated for 'chain 'Q' and resid 44 through 46' Processing helix chain 'Q' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG Q 58 " --> pdb=" O GLU Q 54 " (cutoff:3.500A) Processing helix chain 'Q' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU Q 74 " --> pdb=" O ASP Q 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN Q 75 " --> pdb=" O TYR Q 71 " (cutoff:3.500A) Processing helix chain 'Q' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU Q 82 " --> pdb=" O GLY Q 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG Q 88 " --> pdb=" O GLU Q 84 " (cutoff:3.500A) Processing helix chain 'Q' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN Q 92 " --> pdb=" O ARG Q 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN Q 93 " --> pdb=" O GLU Q 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE Q 94 " --> pdb=" O LYS Q 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN Q 97 " --> pdb=" O ASN Q 93 " (cutoff:3.500A) Processing helix chain 'R' and resid 12 through 24 removed outlier: 3.521A pdb=" N VAL R 16 " --> pdb=" O ASP R 12 " (cutoff:3.500A) Processing helix chain 'R' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS R 31 " --> pdb=" O TYR R 27 " (cutoff:3.500A) Processing helix chain 'R' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP R 39 " --> pdb=" O GLU R 35 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS R 40 " --> pdb=" O ARG R 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU R 41 " --> pdb=" O HIS R 37 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ARG R 42 " --> pdb=" O PHE R 38 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 46 No H-bonds generated for 'chain 'R' and resid 44 through 46' Processing helix chain 'R' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG R 58 " --> pdb=" O GLU R 54 " (cutoff:3.500A) Processing helix chain 'R' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU R 74 " --> pdb=" O ASP R 70 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ASN R 75 " --> pdb=" O TYR R 71 " (cutoff:3.500A) Processing helix chain 'R' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU R 82 " --> pdb=" O GLY R 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG R 88 " --> pdb=" O GLU R 84 " (cutoff:3.500A) Processing helix chain 'R' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN R 92 " --> pdb=" O ARG R 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN R 93 " --> pdb=" O GLU R 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE R 94 " --> pdb=" O LYS R 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN R 97 " --> pdb=" O ASN R 93 " (cutoff:3.500A) Processing helix chain 'S' and resid 12 through 24 removed outlier: 3.519A pdb=" N VAL S 16 " --> pdb=" O ASP S 12 " (cutoff:3.500A) Processing helix chain 'S' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS S 31 " --> pdb=" O TYR S 27 " (cutoff:3.500A) Processing helix chain 'S' and resid 34 through 43 removed outlier: 3.712A pdb=" N ASP S 39 " --> pdb=" O GLU S 35 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N HIS S 40 " --> pdb=" O ARG S 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU S 41 " --> pdb=" O HIS S 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG S 42 " --> pdb=" O PHE S 38 " (cutoff:3.500A) Processing helix chain 'S' and resid 44 through 46 No H-bonds generated for 'chain 'S' and resid 44 through 46' Processing helix chain 'S' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG S 58 " --> pdb=" O GLU S 54 " (cutoff:3.500A) Processing helix chain 'S' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU S 74 " --> pdb=" O ASP S 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN S 75 " --> pdb=" O TYR S 71 " (cutoff:3.500A) Processing helix chain 'S' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU S 82 " --> pdb=" O GLY S 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG S 88 " --> pdb=" O GLU S 84 " (cutoff:3.500A) Processing helix chain 'S' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN S 92 " --> pdb=" O ARG S 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN S 93 " --> pdb=" O GLU S 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE S 94 " --> pdb=" O LYS S 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN S 97 " --> pdb=" O ASN S 93 " (cutoff:3.500A) Processing helix chain 'T' and resid 12 through 24 removed outlier: 3.521A pdb=" N VAL T 16 " --> pdb=" O ASP T 12 " (cutoff:3.500A) Processing helix chain 'T' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS T 31 " --> pdb=" O TYR T 27 " (cutoff:3.500A) Processing helix chain 'T' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP T 39 " --> pdb=" O GLU T 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS T 40 " --> pdb=" O ARG T 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG T 42 " --> pdb=" O PHE T 38 " (cutoff:3.500A) Processing helix chain 'T' and resid 44 through 46 No H-bonds generated for 'chain 'T' and resid 44 through 46' Processing helix chain 'T' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG T 58 " --> pdb=" O GLU T 54 " (cutoff:3.500A) Processing helix chain 'T' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU T 74 " --> pdb=" O ASP T 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN T 75 " --> pdb=" O TYR T 71 " (cutoff:3.500A) Processing helix chain 'T' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU T 82 " --> pdb=" O GLY T 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG T 88 " --> pdb=" O GLU T 84 " (cutoff:3.500A) Processing helix chain 'T' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN T 92 " --> pdb=" O ARG T 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN T 93 " --> pdb=" O GLU T 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE T 94 " --> pdb=" O LYS T 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN T 97 " --> pdb=" O ASN T 93 " (cutoff:3.500A) Processing helix chain 'U' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL U 16 " --> pdb=" O ASP U 12 " (cutoff:3.500A) Processing helix chain 'U' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS U 31 " --> pdb=" O TYR U 27 " (cutoff:3.500A) Processing helix chain 'U' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP U 39 " --> pdb=" O GLU U 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS U 40 " --> pdb=" O ARG U 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU U 41 " --> pdb=" O HIS U 37 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ARG U 42 " --> pdb=" O PHE U 38 " (cutoff:3.500A) Processing helix chain 'U' and resid 44 through 46 No H-bonds generated for 'chain 'U' and resid 44 through 46' Processing helix chain 'U' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG U 58 " --> pdb=" O GLU U 54 " (cutoff:3.500A) Processing helix chain 'U' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU U 74 " --> pdb=" O ASP U 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN U 75 " --> pdb=" O TYR U 71 " (cutoff:3.500A) Processing helix chain 'U' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU U 82 " --> pdb=" O GLY U 78 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG U 88 " --> pdb=" O GLU U 84 " (cutoff:3.500A) Processing helix chain 'U' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN U 92 " --> pdb=" O ARG U 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN U 93 " --> pdb=" O GLU U 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE U 94 " --> pdb=" O LYS U 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN U 97 " --> pdb=" O ASN U 93 " (cutoff:3.500A) Processing helix chain 'V' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL V 16 " --> pdb=" O ASP V 12 " (cutoff:3.500A) Processing helix chain 'V' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS V 31 " --> pdb=" O TYR V 27 " (cutoff:3.500A) Processing helix chain 'V' and resid 34 through 43 removed outlier: 3.712A pdb=" N ASP V 39 " --> pdb=" O GLU V 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS V 40 " --> pdb=" O ARG V 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU V 41 " --> pdb=" O HIS V 37 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ARG V 42 " --> pdb=" O PHE V 38 " (cutoff:3.500A) Processing helix chain 'V' and resid 44 through 46 No H-bonds generated for 'chain 'V' and resid 44 through 46' Processing helix chain 'V' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG V 58 " --> pdb=" O GLU V 54 " (cutoff:3.500A) Processing helix chain 'V' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU V 74 " --> pdb=" O ASP V 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN V 75 " --> pdb=" O TYR V 71 " (cutoff:3.500A) Processing helix chain 'V' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU V 82 " --> pdb=" O GLY V 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG V 88 " --> pdb=" O GLU V 84 " (cutoff:3.500A) Processing helix chain 'V' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN V 92 " --> pdb=" O ARG V 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN V 93 " --> pdb=" O GLU V 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE V 94 " --> pdb=" O LYS V 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN V 97 " --> pdb=" O ASN V 93 " (cutoff:3.500A) 1826 hydrogen bonds defined for protein. 5478 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: 10.93 Time building geometry restraints manager: 15.21 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 11858 1.34 - 1.46: 5928 1.46 - 1.58: 16798 1.58 - 1.70: 0 1.70 - 1.81: 220 Bond restraints: 34804 Sorted by residual: bond pdb=" CA ILE S 32 " pdb=" C ILE S 32 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.12e-02 7.97e+03 2.08e+00 bond pdb=" CA ILE O 32 " pdb=" C ILE O 32 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.12e-02 7.97e+03 2.07e+00 bond pdb=" CA ILE T 32 " pdb=" C ILE T 32 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.12e-02 7.97e+03 2.04e+00 bond pdb=" CA ILE H 32 " pdb=" C ILE H 32 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.12e-02 7.97e+03 2.00e+00 bond pdb=" CA ILE P 32 " pdb=" C ILE P 32 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.12e-02 7.97e+03 2.00e+00 ... (remaining 34799 not shown) Histogram of bond angle deviations from ideal: 100.29 - 107.02: 683 107.02 - 113.75: 20932 113.75 - 120.48: 14016 120.48 - 127.21: 10745 127.21 - 133.94: 242 Bond angle restraints: 46618 Sorted by residual: angle pdb=" N ILE C 32 " pdb=" CA ILE C 32 " pdb=" C ILE C 32 " ideal model delta sigma weight residual 111.91 106.27 5.64 8.90e-01 1.26e+00 4.02e+01 angle pdb=" N ILE L 32 " pdb=" CA ILE L 32 " pdb=" C ILE L 32 " ideal model delta sigma weight residual 111.91 106.27 5.64 8.90e-01 1.26e+00 4.02e+01 angle pdb=" N ILE V 32 " pdb=" CA ILE V 32 " pdb=" C ILE V 32 " ideal model delta sigma weight residual 111.91 106.29 5.62 8.90e-01 1.26e+00 3.99e+01 angle pdb=" N ILE D 32 " pdb=" CA ILE D 32 " pdb=" C ILE D 32 " ideal model delta sigma weight residual 111.91 106.29 5.62 8.90e-01 1.26e+00 3.99e+01 angle pdb=" N ILE I 32 " pdb=" CA ILE I 32 " pdb=" C ILE I 32 " ideal model delta sigma weight residual 111.91 106.29 5.62 8.90e-01 1.26e+00 3.99e+01 ... (remaining 46613 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.91: 18963 16.91 - 33.83: 2597 33.83 - 50.74: 506 50.74 - 67.65: 88 67.65 - 84.56: 110 Dihedral angle restraints: 22264 sinusoidal: 9834 harmonic: 12430 Sorted by residual: dihedral pdb=" CA VAL M 26 " pdb=" C VAL M 26 " pdb=" N TYR M 27 " pdb=" CA TYR M 27 " ideal model delta harmonic sigma weight residual 180.00 154.90 25.10 0 5.00e+00 4.00e-02 2.52e+01 dihedral pdb=" CA VAL S 26 " pdb=" C VAL S 26 " pdb=" N TYR S 27 " pdb=" CA TYR S 27 " ideal model delta harmonic sigma weight residual 180.00 154.91 25.09 0 5.00e+00 4.00e-02 2.52e+01 dihedral pdb=" CA VAL A 26 " pdb=" C VAL A 26 " pdb=" N TYR A 27 " pdb=" CA TYR A 27 " ideal model delta harmonic sigma weight residual 180.00 154.92 25.08 0 5.00e+00 4.00e-02 2.52e+01 ... (remaining 22261 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.047: 4153 0.047 - 0.094: 1112 0.094 - 0.141: 191 0.141 - 0.187: 0 0.187 - 0.234: 22 Chirality restraints: 5478 Sorted by residual: chirality pdb=" CB ILE M 99 " pdb=" CA ILE M 99 " pdb=" CG1 ILE M 99 " pdb=" CG2 ILE M 99 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.37e+00 chirality pdb=" CB ILE S 99 " pdb=" CA ILE S 99 " pdb=" CG1 ILE S 99 " pdb=" CG2 ILE S 99 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.37e+00 chirality pdb=" CB ILE B 99 " pdb=" CA ILE B 99 " pdb=" CG1 ILE B 99 " pdb=" CG2 ILE B 99 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.37e+00 ... (remaining 5475 not shown) Planarity restraints: 5962 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLU H 102 " -0.009 2.00e-02 2.50e+03 1.71e-02 2.92e+00 pdb=" C GLU H 102 " 0.030 2.00e-02 2.50e+03 pdb=" O GLU H 102 " -0.011 2.00e-02 2.50e+03 pdb=" N VAL H 103 " -0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU J 102 " 0.009 2.00e-02 2.50e+03 1.70e-02 2.89e+00 pdb=" C GLU J 102 " -0.029 2.00e-02 2.50e+03 pdb=" O GLU J 102 " 0.011 2.00e-02 2.50e+03 pdb=" N VAL J 103 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU P 102 " -0.009 2.00e-02 2.50e+03 1.70e-02 2.88e+00 pdb=" C GLU P 102 " 0.029 2.00e-02 2.50e+03 pdb=" O GLU P 102 " -0.011 2.00e-02 2.50e+03 pdb=" N VAL P 103 " -0.010 2.00e-02 2.50e+03 ... (remaining 5959 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 1154 2.70 - 3.25: 39185 3.25 - 3.80: 54276 3.80 - 4.35: 69500 4.35 - 4.90: 105015 Nonbonded interactions: 269130 Sorted by model distance: nonbonded pdb=" OD1 ASN M 75 " pdb=" NZ LYS Q 31 " model vdw 2.153 2.520 nonbonded pdb=" OD1 ASN I 75 " pdb=" NZ LYS M 31 " model vdw 2.161 2.520 nonbonded pdb=" OD1 ASN C 75 " pdb=" NZ LYS G 31 " model vdw 2.163 2.520 nonbonded pdb=" OD1 ASN B 75 " pdb=" NZ LYS F 31 " model vdw 2.179 2.520 nonbonded pdb=" OD1 ASN J 75 " pdb=" NZ LYS N 31 " model vdw 2.200 2.520 ... (remaining 269125 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 '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' } ncs_group { reference = 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' } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.030 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: 0.040 Extract box with map and model: 9.200 Check model and map are aligned: 0.540 Set scattering table: 0.330 Process input model: 85.120 Find NCS groups from input model: 2.690 Set up NCS constraints: 0.370 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: 0.000 Load rotamer database and sin/cos tables:3.080 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 103.400 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6632 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 34804 Z= 0.272 Angle : 0.752 7.069 46618 Z= 0.463 Chirality : 0.044 0.234 5478 Planarity : 0.005 0.039 5962 Dihedral : 16.527 84.564 14014 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 18.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.90 % Favored : 89.10 % Rotamer: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % 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: -2.32 (0.13), residues: 4136 helix: -1.07 (0.10), residues: 2926 sheet: None (None), residues: 0 loop : -2.41 (0.18), residues: 1210 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP g 54 HIS 0.003 0.001 HIS A 40 PHE 0.018 0.003 PHE E 94 TYR 0.010 0.002 TYR E 27 ARG 0.007 0.001 ARG L 87 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1745 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1745 time to evaluate : 4.407 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 75 GLU cc_start: 0.6967 (mp0) cc_final: 0.6727 (mp0) REVERT: a 96 MET cc_start: 0.7604 (mtp) cc_final: 0.7355 (mtp) REVERT: a 113 MET cc_start: 0.6665 (mmm) cc_final: 0.6325 (mmm) REVERT: b 59 GLU cc_start: 0.7309 (mp0) cc_final: 0.6911 (mp0) REVERT: b 79 LEU cc_start: 0.7256 (mt) cc_final: 0.7032 (mt) REVERT: b 96 MET cc_start: 0.7803 (mtp) cc_final: 0.7454 (mtp) REVERT: b 113 MET cc_start: 0.6163 (mmm) cc_final: 0.5498 (mmm) REVERT: c 45 LEU cc_start: 0.8919 (mt) cc_final: 0.8445 (mt) REVERT: c 79 LEU cc_start: 0.7128 (mt) cc_final: 0.6827 (mt) REVERT: c 96 MET cc_start: 0.7503 (mtp) cc_final: 0.7205 (mtp) REVERT: d 44 LEU cc_start: 0.8550 (tp) cc_final: 0.8312 (tp) REVERT: d 96 MET cc_start: 0.7253 (mtp) cc_final: 0.6833 (mtp) REVERT: e 55 ARG cc_start: 0.6906 (mmm-85) cc_final: 0.6695 (mmm-85) REVERT: e 113 MET cc_start: 0.6705 (mmm) cc_final: 0.6174 (mmm) REVERT: f 39 ARG cc_start: 0.7968 (mtt-85) cc_final: 0.7635 (mtt-85) REVERT: f 96 MET cc_start: 0.7099 (mtp) cc_final: 0.6775 (mtp) REVERT: f 113 MET cc_start: 0.6756 (mmm) cc_final: 0.6420 (mmm) REVERT: g 54 TRP cc_start: 0.7304 (p-90) cc_final: 0.6902 (p-90) REVERT: g 79 LEU cc_start: 0.7330 (mt) cc_final: 0.6995 (mt) REVERT: g 113 MET cc_start: 0.7219 (mmm) cc_final: 0.6902 (mmm) REVERT: h 90 LEU cc_start: 0.7449 (tp) cc_final: 0.7200 (tp) REVERT: h 92 LEU cc_start: 0.7857 (tp) cc_final: 0.7571 (tp) REVERT: i 90 LEU cc_start: 0.7489 (tp) cc_final: 0.7147 (tp) REVERT: i 92 LEU cc_start: 0.8343 (tp) cc_final: 0.8093 (tp) REVERT: i 105 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7671 (pt0) REVERT: j 71 CYS cc_start: 0.7365 (t) cc_final: 0.6785 (t) REVERT: j 75 GLU cc_start: 0.6973 (mp0) cc_final: 0.6551 (mp0) REVERT: j 92 LEU cc_start: 0.8201 (tp) cc_final: 0.7706 (tp) REVERT: k 92 LEU cc_start: 0.7947 (tp) cc_final: 0.7367 (tp) REVERT: k 113 MET cc_start: 0.5856 (mmm) cc_final: 0.5526 (mmm) REVERT: l 37 LEU cc_start: 0.8248 (mt) cc_final: 0.7965 (mt) REVERT: m 79 LEU cc_start: 0.7490 (mt) cc_final: 0.6809 (mt) REVERT: m 80 LYS cc_start: 0.8274 (mmtt) cc_final: 0.7521 (mmtt) REVERT: n 82 LEU cc_start: 0.7706 (mt) cc_final: 0.7369 (mt) REVERT: n 94 LYS cc_start: 0.7553 (mmtt) cc_final: 0.7297 (mmtt) REVERT: o 94 LYS cc_start: 0.7957 (mmtt) cc_final: 0.7549 (mmtt) REVERT: p 90 LEU cc_start: 0.7822 (tp) cc_final: 0.7182 (tp) REVERT: p 93 LEU cc_start: 0.6988 (mp) cc_final: 0.6775 (mp) REVERT: p 94 LYS cc_start: 0.7894 (mmtt) cc_final: 0.7490 (mmtt) REVERT: q 59 GLU cc_start: 0.6617 (mp0) cc_final: 0.6413 (mp0) REVERT: r 38 LEU cc_start: 0.7691 (tt) cc_final: 0.7402 (tt) REVERT: r 94 LYS cc_start: 0.8008 (mmtt) cc_final: 0.7645 (mmtt) REVERT: r 113 MET cc_start: 0.7269 (mmm) cc_final: 0.6703 (mmm) REVERT: s 80 LYS cc_start: 0.7951 (mmtt) cc_final: 0.7437 (mmtt) REVERT: s 113 MET cc_start: 0.7211 (mmm) cc_final: 0.6691 (mmm) REVERT: t 72 LEU cc_start: 0.7124 (tp) cc_final: 0.6885 (tp) REVERT: t 113 MET cc_start: 0.6989 (mmm) cc_final: 0.6459 (mmm) REVERT: u 39 ARG cc_start: 0.8065 (mtt-85) cc_final: 0.7707 (mtt-85) REVERT: u 74 LEU cc_start: 0.7818 (mt) cc_final: 0.7607 (mt) REVERT: u 79 LEU cc_start: 0.7165 (mt) cc_final: 0.6963 (mt) REVERT: u 113 MET cc_start: 0.6751 (mmm) cc_final: 0.5863 (mmm) REVERT: v 39 ARG cc_start: 0.7813 (mtt-85) cc_final: 0.7498 (mtt-85) REVERT: v 45 LEU cc_start: 0.7776 (mt) cc_final: 0.7515 (mt) REVERT: v 74 LEU cc_start: 0.7724 (mt) cc_final: 0.7499 (mt) REVERT: v 79 LEU cc_start: 0.6739 (mt) cc_final: 0.6467 (mt) REVERT: v 113 MET cc_start: 0.6898 (mmm) cc_final: 0.6388 (mmm) REVERT: A 27 TYR cc_start: 0.6652 (t80) cc_final: 0.6363 (t80) REVERT: A 41 LEU cc_start: 0.7377 (mp) cc_final: 0.7171 (mp) REVERT: A 42 ARG cc_start: 0.8213 (mmm-85) cc_final: 0.7534 (mmm-85) REVERT: A 50 GLU cc_start: 0.7354 (tt0) cc_final: 0.7092 (tt0) REVERT: A 67 LYS cc_start: 0.7645 (tttt) cc_final: 0.7244 (ttmt) REVERT: A 71 TYR cc_start: 0.7611 (m-80) cc_final: 0.7198 (m-80) REVERT: A 72 LEU cc_start: 0.8181 (mt) cc_final: 0.7909 (mt) REVERT: A 73 GLN cc_start: 0.7641 (mt0) cc_final: 0.7160 (mt0) REVERT: A 74 GLU cc_start: 0.7320 (mt-10) cc_final: 0.7087 (mp0) REVERT: A 79 LEU cc_start: 0.7120 (mt) cc_final: 0.6722 (mt) REVERT: A 84 GLU cc_start: 0.6482 (tp30) cc_final: 0.4812 (tp30) REVERT: A 86 ILE cc_start: 0.7334 (mt) cc_final: 0.6960 (mt) REVERT: A 89 GLU cc_start: 0.7456 (mp0) cc_final: 0.6867 (mm-30) REVERT: A 108 ASN cc_start: 0.8077 (m-40) cc_final: 0.7570 (t0) REVERT: B 22 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7184 (mm-30) REVERT: B 24 LEU cc_start: 0.8149 (tp) cc_final: 0.7851 (mm) REVERT: B 25 ARG cc_start: 0.7505 (tpp80) cc_final: 0.7267 (mmm160) REVERT: B 29 CYS cc_start: 0.7548 (m) cc_final: 0.7323 (p) REVERT: B 35 GLU cc_start: 0.7197 (mp0) cc_final: 0.6978 (mp0) REVERT: B 38 PHE cc_start: 0.6053 (m-10) cc_final: 0.5718 (m-10) REVERT: B 71 TYR cc_start: 0.7556 (m-80) cc_final: 0.7319 (m-80) REVERT: B 81 THR cc_start: 0.7633 (m) cc_final: 0.7330 (m) REVERT: B 89 GLU cc_start: 0.7145 (mp0) cc_final: 0.6937 (mp0) REVERT: B 101 ASP cc_start: 0.7372 (t0) cc_final: 0.6810 (m-30) REVERT: B 102 GLU cc_start: 0.7365 (tp30) cc_final: 0.7163 (tp30) REVERT: B 108 ASN cc_start: 0.7937 (m-40) cc_final: 0.7580 (m-40) REVERT: C 24 LEU cc_start: 0.7796 (tp) cc_final: 0.7516 (mm) REVERT: C 29 CYS cc_start: 0.7622 (m) cc_final: 0.7250 (p) REVERT: C 38 PHE cc_start: 0.6532 (m-10) cc_final: 0.5449 (m-10) REVERT: C 41 LEU cc_start: 0.7683 (mp) cc_final: 0.7438 (mp) REVERT: C 42 ARG cc_start: 0.8266 (mmm-85) cc_final: 0.7698 (mmm-85) REVERT: C 53 GLU cc_start: 0.7080 (mp0) cc_final: 0.6630 (mp0) REVERT: C 67 LYS cc_start: 0.7900 (tttt) cc_final: 0.7501 (ttmt) REVERT: C 84 GLU cc_start: 0.6763 (tp30) cc_final: 0.6541 (tp30) REVERT: C 89 GLU cc_start: 0.7497 (mp0) cc_final: 0.7136 (mp0) REVERT: C 99 ILE cc_start: 0.7930 (pt) cc_final: 0.7608 (pt) REVERT: C 107 ARG cc_start: 0.8222 (tpp-160) cc_final: 0.7976 (tpp-160) REVERT: C 108 ASN cc_start: 0.7960 (m-40) cc_final: 0.7353 (m-40) REVERT: D 25 ARG cc_start: 0.7553 (tpp80) cc_final: 0.7330 (tpt-90) REVERT: D 42 ARG cc_start: 0.7926 (mmm-85) cc_final: 0.7696 (mmm-85) REVERT: D 51 ASP cc_start: 0.7265 (m-30) cc_final: 0.6405 (m-30) REVERT: D 53 GLU cc_start: 0.6736 (mp0) cc_final: 0.6339 (mp0) REVERT: D 71 TYR cc_start: 0.7317 (m-80) cc_final: 0.6763 (m-80) REVERT: D 74 GLU cc_start: 0.6825 (mt-10) cc_final: 0.6428 (mp0) REVERT: D 87 ARG cc_start: 0.7493 (ttp80) cc_final: 0.7085 (ttp80) REVERT: D 99 ILE cc_start: 0.7373 (pt) cc_final: 0.7117 (pt) REVERT: D 105 LYS cc_start: 0.7704 (mmmt) cc_final: 0.7073 (mmmt) REVERT: D 107 ARG cc_start: 0.7826 (tpp-160) cc_final: 0.7454 (tpp-160) REVERT: D 108 ASN cc_start: 0.8063 (m-40) cc_final: 0.7662 (m-40) REVERT: E 15 GLU cc_start: 0.7682 (mt-10) cc_final: 0.7433 (mt-10) REVERT: E 22 GLU cc_start: 0.7768 (mm-30) cc_final: 0.7544 (mm-30) REVERT: E 23 ASN cc_start: 0.8226 (m-40) cc_final: 0.8017 (m-40) REVERT: E 27 TYR cc_start: 0.6901 (t80) cc_final: 0.6296 (t80) REVERT: E 28 LEU cc_start: 0.7987 (tp) cc_final: 0.7468 (tp) REVERT: E 29 CYS cc_start: 0.8017 (m) cc_final: 0.7319 (p) REVERT: E 49 ARG cc_start: 0.7272 (ttp80) cc_final: 0.6908 (ttt-90) REVERT: E 53 GLU cc_start: 0.7033 (mp0) cc_final: 0.6719 (mp0) REVERT: E 62 ARG cc_start: 0.7324 (ttt180) cc_final: 0.6709 (ttm-80) REVERT: E 67 LYS cc_start: 0.8037 (tttt) cc_final: 0.7791 (ttmm) REVERT: E 69 LEU cc_start: 0.7579 (mp) cc_final: 0.7349 (mp) REVERT: E 74 GLU cc_start: 0.7229 (mt-10) cc_final: 0.6917 (mp0) REVERT: E 89 GLU cc_start: 0.7223 (mp0) cc_final: 0.6985 (mp0) REVERT: E 107 ARG cc_start: 0.7855 (tpp-160) cc_final: 0.7540 (tpp-160) REVERT: E 108 ASN cc_start: 0.8045 (m-40) cc_final: 0.7667 (m-40) REVERT: E 112 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7695 (mm-30) REVERT: E 113 HIS cc_start: 0.7403 (t-90) cc_final: 0.7185 (t-170) REVERT: F 18 LYS cc_start: 0.8238 (mtmt) cc_final: 0.7872 (mtmt) REVERT: F 22 GLU cc_start: 0.7349 (mm-30) cc_final: 0.6603 (mm-30) REVERT: F 25 ARG cc_start: 0.7870 (tpp80) cc_final: 0.7465 (tpt-90) REVERT: F 29 CYS cc_start: 0.7465 (m) cc_final: 0.7201 (t) REVERT: F 53 GLU cc_start: 0.7039 (mp0) cc_final: 0.6688 (mp0) REVERT: F 56 SER cc_start: 0.8285 (p) cc_final: 0.8053 (p) REVERT: F 74 GLU cc_start: 0.6850 (mt-10) cc_final: 0.6618 (mp0) REVERT: F 79 LEU cc_start: 0.7208 (mt) cc_final: 0.6884 (mt) REVERT: F 102 GLU cc_start: 0.7611 (tp30) cc_final: 0.7338 (tp30) REVERT: F 105 LYS cc_start: 0.7749 (mmmt) cc_final: 0.7259 (mmmt) REVERT: F 107 ARG cc_start: 0.7873 (tpp-160) cc_final: 0.7584 (tpp-160) REVERT: G 12 ASP cc_start: 0.6219 (m-30) cc_final: 0.5737 (t0) REVERT: G 15 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7161 (mt-10) REVERT: G 29 CYS cc_start: 0.7300 (m) cc_final: 0.6950 (t) REVERT: G 32 ILE cc_start: 0.7252 (mm) cc_final: 0.6570 (mm) REVERT: G 48 SER cc_start: 0.7511 (t) cc_final: 0.6959 (p) REVERT: G 50 GLU cc_start: 0.7106 (tt0) cc_final: 0.6540 (tt0) REVERT: G 53 GLU cc_start: 0.7017 (mp0) cc_final: 0.6692 (mp0) REVERT: G 73 GLN cc_start: 0.7215 (mt0) cc_final: 0.6998 (mt0) REVERT: G 74 GLU cc_start: 0.6871 (mt-10) cc_final: 0.6611 (mp0) REVERT: G 88 ARG cc_start: 0.5891 (mtt-85) cc_final: 0.5626 (mtt-85) REVERT: G 99 ILE cc_start: 0.7459 (pt) cc_final: 0.7220 (pt) REVERT: G 108 ASN cc_start: 0.7690 (m-40) cc_final: 0.7402 (m-40) REVERT: G 113 HIS cc_start: 0.7059 (t-90) cc_final: 0.6531 (t-170) REVERT: H 13 LEU cc_start: 0.8013 (pp) cc_final: 0.7553 (pp) REVERT: H 29 CYS cc_start: 0.7661 (m) cc_final: 0.7027 (p) REVERT: H 47 LEU cc_start: 0.7026 (mp) cc_final: 0.6733 (tp) REVERT: H 50 GLU cc_start: 0.6893 (tt0) cc_final: 0.6302 (tt0) REVERT: H 53 GLU cc_start: 0.6691 (mp0) cc_final: 0.6153 (mp0) REVERT: H 74 GLU cc_start: 0.7048 (mt-10) cc_final: 0.6827 (mp0) REVERT: H 88 ARG cc_start: 0.6192 (mtt-85) cc_final: 0.5885 (mtt-85) REVERT: H 107 ARG cc_start: 0.7575 (tpp-160) cc_final: 0.7340 (tpp-160) REVERT: H 108 ASN cc_start: 0.7448 (m-40) cc_final: 0.7042 (m-40) REVERT: H 110 LYS cc_start: 0.7704 (tttp) cc_final: 0.7316 (ttpt) REVERT: I 13 LEU cc_start: 0.7904 (pp) cc_final: 0.7526 (pp) REVERT: I 15 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7323 (mt-10) REVERT: I 16 VAL cc_start: 0.8387 (m) cc_final: 0.8187 (m) REVERT: I 18 LYS cc_start: 0.8086 (mtmt) cc_final: 0.7874 (mtmt) REVERT: I 74 GLU cc_start: 0.7359 (mt-10) cc_final: 0.7056 (mp0) REVERT: J 29 CYS cc_start: 0.7692 (m) cc_final: 0.7476 (p) REVERT: J 35 GLU cc_start: 0.7447 (mp0) cc_final: 0.6849 (mp0) REVERT: J 42 ARG cc_start: 0.7943 (mmm-85) cc_final: 0.7040 (tpm170) REVERT: J 74 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7166 (mt-10) REVERT: J 87 ARG cc_start: 0.7639 (ttp80) cc_final: 0.7310 (ttp80) REVERT: J 107 ARG cc_start: 0.8144 (tpp-160) cc_final: 0.7712 (tpp-160) REVERT: J 110 LYS cc_start: 0.7891 (tttp) cc_final: 0.7511 (tttt) REVERT: K 23 ASN cc_start: 0.8402 (m-40) cc_final: 0.8029 (t0) REVERT: K 42 ARG cc_start: 0.8017 (mmm-85) cc_final: 0.7605 (mmm-85) REVERT: K 50 GLU cc_start: 0.6275 (tt0) cc_final: 0.5972 (tt0) REVERT: K 62 ARG cc_start: 0.7039 (ttt180) cc_final: 0.6469 (ptm-80) REVERT: K 79 LEU cc_start: 0.6299 (mt) cc_final: 0.5732 (mt) REVERT: K 80 ASP cc_start: 0.7016 (m-30) cc_final: 0.6771 (m-30) REVERT: K 84 GLU cc_start: 0.7248 (tp30) cc_final: 0.6582 (tp30) REVERT: K 101 ASP cc_start: 0.8349 (t0) cc_final: 0.7994 (t0) REVERT: K 104 LEU cc_start: 0.7723 (mt) cc_final: 0.7437 (mt) REVERT: K 107 ARG cc_start: 0.8044 (tpp-160) cc_final: 0.7760 (tpp-160) REVERT: L 13 LEU cc_start: 0.8292 (pp) cc_final: 0.7934 (mp) REVERT: L 17 LYS cc_start: 0.7833 (mttp) cc_final: 0.7535 (mttp) REVERT: L 67 LYS cc_start: 0.8389 (tttt) cc_final: 0.7781 (ttmt) REVERT: L 74 GLU cc_start: 0.6844 (mt-10) cc_final: 0.6610 (mt-10) REVERT: L 88 ARG cc_start: 0.6841 (mtt-85) cc_final: 0.6566 (mtt-85) REVERT: L 107 ARG cc_start: 0.8412 (tpp-160) cc_final: 0.8078 (tpp-160) REVERT: M 13 LEU cc_start: 0.8342 (pp) cc_final: 0.7455 (pp) REVERT: M 17 LYS cc_start: 0.8015 (mttp) cc_final: 0.7776 (mttp) REVERT: M 32 ILE cc_start: 0.7577 (mm) cc_final: 0.7262 (mt) REVERT: M 42 ARG cc_start: 0.8110 (mmm-85) cc_final: 0.7728 (mmm-85) REVERT: M 67 LYS cc_start: 0.8128 (tttt) cc_final: 0.7651 (ttmt) REVERT: M 71 TYR cc_start: 0.7474 (m-80) cc_final: 0.7171 (m-80) REVERT: M 87 ARG cc_start: 0.7618 (ttp80) cc_final: 0.7161 (ttp80) REVERT: M 88 ARG cc_start: 0.6836 (mtt-85) cc_final: 0.6354 (mtt-85) REVERT: M 91 THR cc_start: 0.6643 (p) cc_final: 0.6414 (p) REVERT: M 108 ASN cc_start: 0.7932 (m-40) cc_final: 0.7689 (m-40) REVERT: N 42 ARG cc_start: 0.8273 (mmm-85) cc_final: 0.7768 (ttt90) REVERT: N 99 ILE cc_start: 0.7775 (pt) cc_final: 0.7545 (pt) REVERT: N 107 ARG cc_start: 0.8210 (tpp-160) cc_final: 0.7850 (tpp-160) REVERT: O 13 LEU cc_start: 0.8261 (pp) cc_final: 0.7868 (pp) REVERT: O 42 ARG cc_start: 0.8488 (mmm-85) cc_final: 0.7743 (tmt-80) REVERT: O 53 GLU cc_start: 0.6748 (mp0) cc_final: 0.6509 (mp0) REVERT: O 61 SER cc_start: 0.7739 (p) cc_final: 0.7492 (t) REVERT: O 67 LYS cc_start: 0.7701 (tttt) cc_final: 0.6978 (mtpp) REVERT: O 81 THR cc_start: 0.7481 (m) cc_final: 0.7272 (m) REVERT: P 42 ARG cc_start: 0.8259 (mmm-85) cc_final: 0.7782 (ttt90) REVERT: P 49 ARG cc_start: 0.6292 (ttp80) cc_final: 0.5714 (ttt180) REVERT: P 61 SER cc_start: 0.8358 (p) cc_final: 0.7420 (t) REVERT: P 62 ARG cc_start: 0.7867 (ttt180) cc_final: 0.7622 (ttt180) REVERT: P 67 LYS cc_start: 0.7891 (tttt) cc_final: 0.7491 (tttm) REVERT: P 70 ASP cc_start: 0.6908 (t0) cc_final: 0.5912 (t0) REVERT: P 77 LYS cc_start: 0.7641 (tttt) cc_final: 0.7243 (ttmm) REVERT: P 81 THR cc_start: 0.8018 (m) cc_final: 0.7806 (m) REVERT: P 87 ARG cc_start: 0.8121 (ttp80) cc_final: 0.7849 (ttp80) REVERT: P 91 THR cc_start: 0.8113 (p) cc_final: 0.7852 (t) REVERT: P 107 ARG cc_start: 0.8002 (tpp-160) cc_final: 0.7693 (tpp-160) REVERT: P 108 ASN cc_start: 0.8013 (m-40) cc_final: 0.7665 (m-40) REVERT: Q 49 ARG cc_start: 0.6262 (ttp80) cc_final: 0.5580 (ttt180) REVERT: Q 52 THR cc_start: 0.7337 (p) cc_final: 0.6875 (p) REVERT: Q 67 LYS cc_start: 0.7790 (tttt) cc_final: 0.7103 (mtpp) REVERT: Q 82 LEU cc_start: 0.7220 (mm) cc_final: 0.6832 (mm) REVERT: Q 85 SER cc_start: 0.7695 (m) cc_final: 0.7273 (p) REVERT: Q 87 ARG cc_start: 0.8245 (ttp80) cc_final: 0.7954 (ttp80) REVERT: Q 107 ARG cc_start: 0.8055 (tpp-160) cc_final: 0.7656 (tpp-160) REVERT: Q 110 LYS cc_start: 0.8531 (tttp) cc_final: 0.8294 (tttt) REVERT: Q 111 LEU cc_start: 0.8139 (mt) cc_final: 0.7932 (mm) REVERT: R 13 LEU cc_start: 0.8310 (pp) cc_final: 0.8069 (pp) REVERT: R 24 LEU cc_start: 0.8273 (tp) cc_final: 0.7956 (tp) REVERT: R 29 CYS cc_start: 0.6997 (m) cc_final: 0.6069 (t) REVERT: R 53 GLU cc_start: 0.6954 (mp0) cc_final: 0.6612 (mp0) REVERT: R 61 SER cc_start: 0.8029 (p) cc_final: 0.7114 (m) REVERT: R 67 LYS cc_start: 0.8145 (tttt) cc_final: 0.7855 (ttmm) REVERT: R 107 ARG cc_start: 0.8002 (tpp-160) cc_final: 0.7533 (tpp-160) REVERT: R 111 LEU cc_start: 0.7879 (mt) cc_final: 0.7612 (mt) REVERT: S 17 LYS cc_start: 0.8362 (mttp) cc_final: 0.8111 (mttt) REVERT: S 25 ARG cc_start: 0.7885 (tpp80) cc_final: 0.7533 (tpt-90) REVERT: S 74 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6982 (mt-10) REVERT: S 108 ASN cc_start: 0.8419 (m-40) cc_final: 0.7915 (t0) REVERT: T 15 GLU cc_start: 0.7486 (mt-10) cc_final: 0.6914 (mt-10) REVERT: T 16 VAL cc_start: 0.8273 (m) cc_final: 0.7937 (p) REVERT: T 28 LEU cc_start: 0.7784 (tp) cc_final: 0.7460 (tp) REVERT: T 38 PHE cc_start: 0.6081 (m-10) cc_final: 0.5472 (m-10) REVERT: T 42 ARG cc_start: 0.8323 (mmm-85) cc_final: 0.8024 (ttt-90) REVERT: T 53 GLU cc_start: 0.6644 (mp0) cc_final: 0.6354 (mp0) REVERT: T 67 LYS cc_start: 0.8385 (tttt) cc_final: 0.7800 (ttmm) REVERT: T 84 GLU cc_start: 0.7361 (tp30) cc_final: 0.6493 (tp30) REVERT: T 89 GLU cc_start: 0.7328 (mp0) cc_final: 0.6914 (mp0) REVERT: T 107 ARG cc_start: 0.7885 (tpp-160) cc_final: 0.7417 (tpp-160) REVERT: T 110 LYS cc_start: 0.8843 (tttp) cc_final: 0.8460 (ttpt) REVERT: U 16 VAL cc_start: 0.8320 (m) cc_final: 0.8055 (p) REVERT: U 25 ARG cc_start: 0.7546 (tpp80) cc_final: 0.6915 (tmm160) REVERT: U 28 LEU cc_start: 0.7958 (tp) cc_final: 0.7745 (tp) REVERT: U 35 GLU cc_start: 0.6870 (mp0) cc_final: 0.6465 (mp0) REVERT: U 42 ARG cc_start: 0.8316 (mmm-85) cc_final: 0.7307 (ttt90) REVERT: U 48 SER cc_start: 0.7519 (t) cc_final: 0.7227 (p) REVERT: U 49 ARG cc_start: 0.6318 (ttp80) cc_final: 0.5736 (ttp80) REVERT: U 53 GLU cc_start: 0.6818 (mp0) cc_final: 0.6263 (mp0) REVERT: U 67 LYS cc_start: 0.8470 (tttt) cc_final: 0.8087 (ttmm) REVERT: U 74 GLU cc_start: 0.6968 (mt-10) cc_final: 0.6684 (mp0) REVERT: U 105 LYS cc_start: 0.8323 (mmmt) cc_final: 0.7905 (mmmt) REVERT: U 107 ARG cc_start: 0.7887 (tpp-160) cc_final: 0.7426 (tpp-160) REVERT: U 108 ASN cc_start: 0.8150 (m-40) cc_final: 0.7492 (t0) REVERT: V 42 ARG cc_start: 0.8363 (mmm-85) cc_final: 0.7594 (ttt-90) REVERT: V 87 ARG cc_start: 0.8163 (ttp80) cc_final: 0.7922 (ttp80) REVERT: V 89 GLU cc_start: 0.7565 (mp0) cc_final: 0.7336 (mp0) REVERT: V 102 GLU cc_start: 0.7931 (tp30) cc_final: 0.7254 (tp30) REVERT: V 107 ARG cc_start: 0.7827 (tpp-160) cc_final: 0.7178 (tpp-160) REVERT: V 110 LYS cc_start: 0.8521 (tttp) cc_final: 0.8157 (ptmt) outliers start: 0 outliers final: 0 residues processed: 1745 average time/residue: 0.5471 time to fit residues: 1448.1020 Evaluate side-chains 1661 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1661 time to evaluate : 4.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 334 optimal weight: 0.0570 chunk 300 optimal weight: 1.9990 chunk 166 optimal weight: 10.0000 chunk 102 optimal weight: 3.9990 chunk 202 optimal weight: 0.6980 chunk 160 optimal weight: 30.0000 chunk 310 optimal weight: 1.9990 chunk 120 optimal weight: 20.0000 chunk 188 optimal weight: 0.9980 chunk 231 optimal weight: 0.8980 chunk 359 optimal weight: 0.7980 overall best weight: 0.6898 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: q 31 ASN A 37 HIS ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 37 HIS ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 113 HIS D 23 ASN D 37 HIS ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 113 HIS ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 75 ASN F 113 HIS G 23 ASN G 37 HIS ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 23 ASN I 37 HIS ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 108 ASN J 113 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 113 HIS ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 113 HIS ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 113 HIS ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 113 HIS ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 73 GLN P 113 HIS ** Q 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 113 HIS ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 113 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6521 moved from start: 0.3188 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 34804 Z= 0.173 Angle : 0.684 9.910 46618 Z= 0.356 Chirality : 0.041 0.191 5478 Planarity : 0.004 0.039 5962 Dihedral : 7.959 89.947 4642 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 15.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.21 % Favored : 92.79 % Rotamer: Outliers : 0.05 % Allowed : 6.95 % Favored : 93.00 % 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: -0.81 (0.14), residues: 4136 helix: -0.05 (0.10), residues: 3014 sheet: None (None), residues: 0 loop : -1.61 (0.21), residues: 1122 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP u 54 HIS 0.004 0.001 HIS H 37 PHE 0.031 0.003 PHE G 94 TYR 0.022 0.002 TYR L 27 ARG 0.008 0.001 ARG C 88 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1637 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1635 time to evaluate : 4.048 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 113 MET cc_start: 0.6730 (mmm) cc_final: 0.6506 (mmm) REVERT: b 59 GLU cc_start: 0.7310 (mp0) cc_final: 0.6947 (mp0) REVERT: b 71 CYS cc_start: 0.7134 (t) cc_final: 0.6832 (t) REVERT: b 74 LEU cc_start: 0.7934 (mt) cc_final: 0.7668 (mt) REVERT: b 79 LEU cc_start: 0.6919 (mt) cc_final: 0.6710 (mt) REVERT: b 85 GLU cc_start: 0.6209 (mm-30) cc_final: 0.6009 (mm-30) REVERT: b 94 LYS cc_start: 0.8280 (mmtt) cc_final: 0.8038 (mmtt) REVERT: b 96 MET cc_start: 0.7863 (mtp) cc_final: 0.7601 (mtp) REVERT: b 113 MET cc_start: 0.6182 (mmm) cc_final: 0.5498 (mmm) REVERT: c 79 LEU cc_start: 0.6958 (mt) cc_final: 0.6695 (mt) REVERT: c 94 LYS cc_start: 0.7982 (mmtt) cc_final: 0.7704 (mmtt) REVERT: c 96 MET cc_start: 0.7582 (mtp) cc_final: 0.7358 (mtp) REVERT: d 44 LEU cc_start: 0.8378 (tp) cc_final: 0.8173 (tp) REVERT: d 82 LEU cc_start: 0.8491 (mt) cc_final: 0.8075 (mt) REVERT: e 96 MET cc_start: 0.7010 (mtm) cc_final: 0.6689 (mtm) REVERT: e 113 MET cc_start: 0.6765 (mmm) cc_final: 0.6281 (mmm) REVERT: f 39 ARG cc_start: 0.8080 (mtt-85) cc_final: 0.7743 (mtt-85) REVERT: f 54 TRP cc_start: 0.7454 (p-90) cc_final: 0.7132 (p-90) REVERT: f 82 LEU cc_start: 0.8128 (mt) cc_final: 0.7920 (mt) REVERT: f 113 MET cc_start: 0.6783 (mmm) cc_final: 0.6252 (mmm) REVERT: g 54 TRP cc_start: 0.7341 (p-90) cc_final: 0.6907 (p-90) REVERT: g 96 MET cc_start: 0.7121 (mtp) cc_final: 0.6813 (mtp) REVERT: h 35 GLU cc_start: 0.7352 (tp30) cc_final: 0.6949 (tp30) REVERT: h 39 ARG cc_start: 0.8307 (mtt-85) cc_final: 0.7547 (mtt-85) REVERT: h 94 LYS cc_start: 0.7601 (mtmm) cc_final: 0.7264 (mmtm) REVERT: h 96 MET cc_start: 0.7325 (mtm) cc_final: 0.7005 (mtm) REVERT: i 44 LEU cc_start: 0.8314 (tp) cc_final: 0.8113 (tp) REVERT: i 81 VAL cc_start: 0.8491 (p) cc_final: 0.8266 (p) REVERT: i 92 LEU cc_start: 0.8502 (tp) cc_final: 0.8202 (tp) REVERT: i 96 MET cc_start: 0.7168 (mtm) cc_final: 0.6946 (mtm) REVERT: j 40 ARG cc_start: 0.8160 (tpp80) cc_final: 0.7475 (tpp80) REVERT: j 92 LEU cc_start: 0.7801 (tp) cc_final: 0.7483 (tp) REVERT: j 94 LYS cc_start: 0.7980 (mmmt) cc_final: 0.7778 (mmmt) REVERT: k 40 ARG cc_start: 0.8312 (tpp80) cc_final: 0.7885 (tpp80) REVERT: k 92 LEU cc_start: 0.7738 (tp) cc_final: 0.7300 (tp) REVERT: k 96 MET cc_start: 0.6922 (mtm) cc_final: 0.6721 (ptt) REVERT: k 109 PHE cc_start: 0.6225 (t80) cc_final: 0.5578 (t80) REVERT: l 37 LEU cc_start: 0.8333 (mt) cc_final: 0.8117 (mt) REVERT: l 40 ARG cc_start: 0.8040 (tpp80) cc_final: 0.7305 (tpp80) REVERT: l 54 TRP cc_start: 0.7744 (p-90) cc_final: 0.7501 (p-90) REVERT: m 74 LEU cc_start: 0.8402 (mt) cc_final: 0.8120 (mt) REVERT: m 75 GLU cc_start: 0.7157 (mp0) cc_final: 0.6378 (mp0) REVERT: m 79 LEU cc_start: 0.7432 (mt) cc_final: 0.7152 (mt) REVERT: n 35 GLU cc_start: 0.6740 (tp30) cc_final: 0.6454 (tp30) REVERT: n 94 LYS cc_start: 0.7054 (mmtt) cc_final: 0.6831 (mmtt) REVERT: n 109 PHE cc_start: 0.7175 (t80) cc_final: 0.6309 (t80) REVERT: o 79 LEU cc_start: 0.7323 (mt) cc_final: 0.6861 (mt) REVERT: o 94 LYS cc_start: 0.7733 (mmtt) cc_final: 0.7475 (mmtt) REVERT: o 109 PHE cc_start: 0.7288 (t80) cc_final: 0.6396 (t80) REVERT: o 113 MET cc_start: 0.7830 (mmm) cc_final: 0.6700 (mmm) REVERT: p 96 MET cc_start: 0.5564 (mmp) cc_final: 0.4955 (ptt) REVERT: p 113 MET cc_start: 0.8527 (tpt) cc_final: 0.7790 (tpt) REVERT: q 94 LYS cc_start: 0.8032 (mmtt) cc_final: 0.7410 (mmtt) REVERT: r 74 LEU cc_start: 0.7807 (mt) cc_final: 0.7580 (mt) REVERT: r 94 LYS cc_start: 0.7663 (mmtt) cc_final: 0.7389 (mmtt) REVERT: r 113 MET cc_start: 0.7148 (mmm) cc_final: 0.6580 (mmm) REVERT: s 74 LEU cc_start: 0.7790 (mt) cc_final: 0.7587 (mt) REVERT: s 93 LEU cc_start: 0.8171 (mp) cc_final: 0.7837 (mp) REVERT: s 94 LYS cc_start: 0.8004 (mmtt) cc_final: 0.7531 (mmtt) REVERT: s 96 MET cc_start: 0.7416 (mtp) cc_final: 0.7005 (ptp) REVERT: s 113 MET cc_start: 0.7348 (mmm) cc_final: 0.6852 (mmm) REVERT: t 54 TRP cc_start: 0.8366 (p-90) cc_final: 0.8077 (p-90) REVERT: t 72 LEU cc_start: 0.7105 (tp) cc_final: 0.6846 (tp) REVERT: t 94 LYS cc_start: 0.7958 (mmtt) cc_final: 0.7738 (mmtm) REVERT: t 110 LEU cc_start: 0.8622 (mt) cc_final: 0.8416 (mt) REVERT: t 113 MET cc_start: 0.7061 (mmm) cc_final: 0.6504 (mmm) REVERT: u 39 ARG cc_start: 0.7945 (mtt-85) cc_final: 0.7568 (mtt-85) REVERT: u 74 LEU cc_start: 0.7781 (mt) cc_final: 0.7539 (mt) REVERT: u 96 MET cc_start: 0.7715 (mtp) cc_final: 0.7316 (mtp) REVERT: u 113 MET cc_start: 0.6778 (mmm) cc_final: 0.5909 (mmm) REVERT: v 45 LEU cc_start: 0.7773 (mt) cc_final: 0.7428 (mt) REVERT: v 54 TRP cc_start: 0.7853 (p-90) cc_final: 0.7430 (p-90) REVERT: v 79 LEU cc_start: 0.6573 (mt) cc_final: 0.6228 (mt) REVERT: v 113 MET cc_start: 0.6849 (mmm) cc_final: 0.6484 (mmm) REVERT: A 13 LEU cc_start: 0.7927 (pp) cc_final: 0.7377 (mp) REVERT: A 15 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7373 (mt-10) REVERT: A 18 LYS cc_start: 0.8311 (ttmm) cc_final: 0.8084 (ttmm) REVERT: A 23 ASN cc_start: 0.8022 (m-40) cc_final: 0.7745 (m-40) REVERT: A 67 LYS cc_start: 0.7569 (tttt) cc_final: 0.7194 (ttmt) REVERT: A 74 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6816 (mt-10) REVERT: A 80 ASP cc_start: 0.7893 (m-30) cc_final: 0.7605 (m-30) REVERT: B 12 ASP cc_start: 0.7788 (p0) cc_final: 0.7465 (p0) REVERT: B 15 GLU cc_start: 0.7444 (mt-10) cc_final: 0.7098 (mt-10) REVERT: B 24 LEU cc_start: 0.8305 (tp) cc_final: 0.8090 (mm) REVERT: B 29 CYS cc_start: 0.8239 (m) cc_final: 0.7293 (p) REVERT: B 71 TYR cc_start: 0.7524 (m-80) cc_final: 0.7256 (m-80) REVERT: B 73 GLN cc_start: 0.7290 (mt0) cc_final: 0.7014 (mt0) REVERT: B 81 THR cc_start: 0.7741 (m) cc_final: 0.7523 (m) REVERT: B 87 ARG cc_start: 0.7579 (ttp80) cc_final: 0.7372 (ttp80) REVERT: B 88 ARG cc_start: 0.6304 (mtt-85) cc_final: 0.5477 (mtt-85) REVERT: B 108 ASN cc_start: 0.8004 (m-40) cc_final: 0.7585 (m-40) REVERT: C 29 CYS cc_start: 0.8098 (m) cc_final: 0.7248 (p) REVERT: C 54 GLU cc_start: 0.6916 (tt0) cc_final: 0.6707 (tt0) REVERT: C 67 LYS cc_start: 0.7672 (tttt) cc_final: 0.7196 (ttmt) REVERT: C 87 ARG cc_start: 0.7464 (ttp80) cc_final: 0.6951 (ttp80) REVERT: C 89 GLU cc_start: 0.6720 (mp0) cc_final: 0.6272 (mp0) REVERT: C 104 LEU cc_start: 0.8115 (mt) cc_final: 0.7849 (mt) REVERT: C 108 ASN cc_start: 0.8073 (m-40) cc_final: 0.7479 (m-40) REVERT: D 42 ARG cc_start: 0.7967 (mmm-85) cc_final: 0.7749 (mmm-85) REVERT: D 51 ASP cc_start: 0.7303 (m-30) cc_final: 0.6818 (m-30) REVERT: D 67 LYS cc_start: 0.7535 (tppp) cc_final: 0.7255 (tppp) REVERT: D 74 GLU cc_start: 0.6535 (mt-10) cc_final: 0.6248 (mt-10) REVERT: D 77 LYS cc_start: 0.6461 (mmmm) cc_final: 0.6007 (mmmm) REVERT: D 80 ASP cc_start: 0.7787 (m-30) cc_final: 0.7464 (m-30) REVERT: D 105 LYS cc_start: 0.7104 (mmmt) cc_final: 0.6583 (mmmt) REVERT: D 108 ASN cc_start: 0.7873 (m-40) cc_final: 0.7513 (m-40) REVERT: E 15 GLU cc_start: 0.7762 (mt-10) cc_final: 0.7329 (mt-10) REVERT: E 16 VAL cc_start: 0.8441 (m) cc_final: 0.8116 (p) REVERT: E 27 TYR cc_start: 0.6916 (t80) cc_final: 0.6392 (t80) REVERT: E 28 LEU cc_start: 0.7722 (tp) cc_final: 0.7436 (tp) REVERT: E 29 CYS cc_start: 0.7723 (m) cc_final: 0.7074 (p) REVERT: E 35 GLU cc_start: 0.7306 (pm20) cc_final: 0.6778 (pm20) REVERT: E 50 GLU cc_start: 0.7559 (tt0) cc_final: 0.7252 (tt0) REVERT: E 71 TYR cc_start: 0.7004 (m-80) cc_final: 0.6497 (m-80) REVERT: E 80 ASP cc_start: 0.7833 (m-30) cc_final: 0.7624 (m-30) REVERT: E 87 ARG cc_start: 0.7457 (ttp80) cc_final: 0.6877 (ttp80) REVERT: E 88 ARG cc_start: 0.6400 (mpt90) cc_final: 0.5935 (mpt180) REVERT: E 105 LYS cc_start: 0.7119 (mmmt) cc_final: 0.6310 (mmmt) REVERT: E 108 ASN cc_start: 0.8085 (m-40) cc_final: 0.7088 (m-40) REVERT: E 112 GLU cc_start: 0.7872 (mm-30) cc_final: 0.7536 (mm-30) REVERT: F 18 LYS cc_start: 0.8314 (mtmt) cc_final: 0.7948 (mtmt) REVERT: F 22 GLU cc_start: 0.7297 (mm-30) cc_final: 0.6524 (mm-30) REVERT: F 28 LEU cc_start: 0.7674 (tp) cc_final: 0.7280 (tp) REVERT: F 29 CYS cc_start: 0.7400 (m) cc_final: 0.6997 (p) REVERT: F 56 SER cc_start: 0.7996 (p) cc_final: 0.7737 (p) REVERT: F 80 ASP cc_start: 0.7482 (m-30) cc_final: 0.7201 (m-30) REVERT: F 88 ARG cc_start: 0.6924 (mtt-85) cc_final: 0.6276 (mtt-85) REVERT: F 105 LYS cc_start: 0.8003 (mmmt) cc_final: 0.7369 (mmmt) REVERT: F 107 ARG cc_start: 0.7553 (tpp-160) cc_final: 0.7273 (tpp-160) REVERT: G 23 ASN cc_start: 0.8480 (m-40) cc_final: 0.8243 (m110) REVERT: G 29 CYS cc_start: 0.7141 (m) cc_final: 0.6807 (p) REVERT: G 32 ILE cc_start: 0.6598 (mm) cc_final: 0.6188 (mm) REVERT: G 52 THR cc_start: 0.7454 (p) cc_final: 0.7157 (p) REVERT: G 53 GLU cc_start: 0.6932 (mp0) cc_final: 0.6641 (mp0) REVERT: G 80 ASP cc_start: 0.7442 (m-30) cc_final: 0.7188 (m-30) REVERT: G 84 GLU cc_start: 0.7321 (tm-30) cc_final: 0.4388 (tm-30) REVERT: G 104 LEU cc_start: 0.7859 (mt) cc_final: 0.7650 (mt) REVERT: G 108 ASN cc_start: 0.7704 (m-40) cc_final: 0.7308 (m-40) REVERT: G 113 HIS cc_start: 0.7052 (t-90) cc_final: 0.6502 (t-170) REVERT: H 18 LYS cc_start: 0.8454 (ttmt) cc_final: 0.8228 (ttmm) REVERT: H 29 CYS cc_start: 0.7227 (m) cc_final: 0.6301 (p) REVERT: H 50 GLU cc_start: 0.6384 (tt0) cc_final: 0.6005 (tt0) REVERT: H 54 GLU cc_start: 0.7358 (tt0) cc_final: 0.7099 (tt0) REVERT: H 87 ARG cc_start: 0.7585 (tmm-80) cc_final: 0.7030 (tpt-90) REVERT: H 88 ARG cc_start: 0.6235 (mtt-85) cc_final: 0.5953 (mtt-85) REVERT: H 107 ARG cc_start: 0.7349 (tpp-160) cc_final: 0.7085 (tpp-160) REVERT: H 108 ASN cc_start: 0.7542 (m-40) cc_final: 0.6992 (m-40) REVERT: H 110 LYS cc_start: 0.7900 (tttp) cc_final: 0.7608 (ttpt) REVERT: I 12 ASP cc_start: 0.6209 (p0) cc_final: 0.5944 (p0) REVERT: I 13 LEU cc_start: 0.8012 (pp) cc_final: 0.7741 (pp) REVERT: I 15 GLU cc_start: 0.7661 (mt-10) cc_final: 0.7426 (mt-10) REVERT: I 51 ASP cc_start: 0.7755 (m-30) cc_final: 0.7457 (m-30) REVERT: I 63 LYS cc_start: 0.7801 (mtmt) cc_final: 0.7500 (pttt) REVERT: I 106 LEU cc_start: 0.8243 (tp) cc_final: 0.7982 (tp) REVERT: I 108 ASN cc_start: 0.7445 (m-40) cc_final: 0.7227 (m-40) REVERT: J 29 CYS cc_start: 0.7413 (m) cc_final: 0.7161 (p) REVERT: J 38 PHE cc_start: 0.5626 (m-10) cc_final: 0.5402 (m-10) REVERT: J 53 GLU cc_start: 0.7212 (mm-30) cc_final: 0.6990 (mm-30) REVERT: J 58 ARG cc_start: 0.6611 (ptp-110) cc_final: 0.5866 (ptp-110) REVERT: J 88 ARG cc_start: 0.6151 (mtt-85) cc_final: 0.5872 (mtt-85) REVERT: J 91 THR cc_start: 0.6212 (t) cc_final: 0.5951 (t) REVERT: J 101 ASP cc_start: 0.6887 (t0) cc_final: 0.6588 (t0) REVERT: J 104 LEU cc_start: 0.7872 (mt) cc_final: 0.7495 (mt) REVERT: J 108 ASN cc_start: 0.7533 (m110) cc_final: 0.6912 (m110) REVERT: K 18 LYS cc_start: 0.8154 (mtmt) cc_final: 0.7827 (mtmt) REVERT: K 23 ASN cc_start: 0.8353 (m-40) cc_final: 0.8000 (t0) REVERT: K 87 ARG cc_start: 0.7743 (ttp80) cc_final: 0.7416 (ttp80) REVERT: K 104 LEU cc_start: 0.7702 (mt) cc_final: 0.7401 (mt) REVERT: K 107 ARG cc_start: 0.7981 (tpp-160) cc_final: 0.7549 (tpp-160) REVERT: L 37 HIS cc_start: 0.5268 (t-90) cc_final: 0.2898 (t-90) REVERT: L 67 LYS cc_start: 0.8321 (tttt) cc_final: 0.7615 (ttmt) REVERT: L 87 ARG cc_start: 0.7644 (tmt-80) cc_final: 0.7407 (tmt-80) REVERT: L 95 LEU cc_start: 0.7413 (tp) cc_final: 0.6984 (tp) REVERT: L 99 ILE cc_start: 0.7760 (pt) cc_final: 0.7160 (pt) REVERT: L 104 LEU cc_start: 0.8019 (mt) cc_final: 0.7739 (mt) REVERT: L 107 ARG cc_start: 0.8306 (tpp-160) cc_final: 0.8069 (tpp-160) REVERT: M 17 LYS cc_start: 0.8290 (mttp) cc_final: 0.7784 (mttp) REVERT: M 67 LYS cc_start: 0.8185 (tttt) cc_final: 0.7704 (ttmt) REVERT: M 104 LEU cc_start: 0.8055 (mt) cc_final: 0.7442 (mt) REVERT: M 108 ASN cc_start: 0.7756 (m-40) cc_final: 0.7304 (m-40) REVERT: N 12 ASP cc_start: 0.6613 (p0) cc_final: 0.6225 (p0) REVERT: N 13 LEU cc_start: 0.8273 (pp) cc_final: 0.7271 (pp) REVERT: N 17 LYS cc_start: 0.8297 (mttp) cc_final: 0.8060 (mttp) REVERT: N 29 CYS cc_start: 0.6778 (m) cc_final: 0.5713 (p) REVERT: N 41 LEU cc_start: 0.7418 (mp) cc_final: 0.7125 (mp) REVERT: N 42 ARG cc_start: 0.8071 (mmm-85) cc_final: 0.7339 (ttt90) REVERT: N 49 ARG cc_start: 0.6013 (tmm-80) cc_final: 0.5688 (ptm160) REVERT: N 67 LYS cc_start: 0.7842 (tttt) cc_final: 0.7015 (ttpt) REVERT: N 84 GLU cc_start: 0.6574 (tp30) cc_final: 0.6344 (tp30) REVERT: N 88 ARG cc_start: 0.7072 (mtt-85) cc_final: 0.6516 (mtt-85) REVERT: N 107 ARG cc_start: 0.8146 (tpp-160) cc_final: 0.7905 (tpp-160) REVERT: O 17 LYS cc_start: 0.8243 (mptt) cc_final: 0.7888 (mptt) REVERT: O 48 SER cc_start: 0.6536 (t) cc_final: 0.6216 (t) REVERT: O 67 LYS cc_start: 0.7397 (tttt) cc_final: 0.7042 (mtpp) REVERT: O 99 ILE cc_start: 0.7190 (pt) cc_final: 0.6965 (pt) REVERT: P 15 GLU cc_start: 0.7369 (mt-10) cc_final: 0.7117 (mt-10) REVERT: P 35 GLU cc_start: 0.7284 (pm20) cc_final: 0.6908 (pm20) REVERT: P 42 ARG cc_start: 0.8276 (mmm-85) cc_final: 0.7886 (ttt90) REVERT: P 54 GLU cc_start: 0.7326 (tt0) cc_final: 0.7108 (tt0) REVERT: P 61 SER cc_start: 0.8232 (p) cc_final: 0.7353 (m) REVERT: P 62 ARG cc_start: 0.7800 (ttt180) cc_final: 0.7504 (ttt180) REVERT: P 64 ARG cc_start: 0.7158 (mtm180) cc_final: 0.6847 (mtm180) REVERT: P 67 LYS cc_start: 0.7529 (tttt) cc_final: 0.7211 (tttm) REVERT: P 70 ASP cc_start: 0.6578 (t0) cc_final: 0.5704 (t0) REVERT: P 77 LYS cc_start: 0.7590 (tttt) cc_final: 0.7286 (ttmm) REVERT: P 95 LEU cc_start: 0.7404 (tp) cc_final: 0.7078 (tp) REVERT: P 107 ARG cc_start: 0.7966 (tpp-160) cc_final: 0.7721 (tpp-160) REVERT: P 108 ASN cc_start: 0.7851 (m-40) cc_final: 0.7512 (m-40) REVERT: Q 15 GLU cc_start: 0.7786 (mt-10) cc_final: 0.7549 (mt-10) REVERT: Q 36 ARG cc_start: 0.7170 (ptt90) cc_final: 0.6919 (ptt90) REVERT: Q 61 SER cc_start: 0.8522 (m) cc_final: 0.7494 (p) REVERT: Q 67 LYS cc_start: 0.7832 (tttt) cc_final: 0.7518 (ttmm) REVERT: Q 82 LEU cc_start: 0.7221 (mm) cc_final: 0.6971 (mm) REVERT: Q 85 SER cc_start: 0.7960 (m) cc_final: 0.7640 (p) REVERT: Q 86 ILE cc_start: 0.7867 (mt) cc_final: 0.7662 (mm) REVERT: Q 95 LEU cc_start: 0.7239 (tp) cc_final: 0.6913 (tp) REVERT: Q 106 LEU cc_start: 0.8149 (tp) cc_final: 0.7872 (tp) REVERT: Q 107 ARG cc_start: 0.7794 (tpp-160) cc_final: 0.7098 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8152 (mt) cc_final: 0.7840 (mt) REVERT: R 17 LYS cc_start: 0.8457 (mttp) cc_final: 0.8132 (mmmt) REVERT: R 22 GLU cc_start: 0.7608 (tp30) cc_final: 0.7174 (tp30) REVERT: R 29 CYS cc_start: 0.6251 (m) cc_final: 0.5404 (t) REVERT: R 35 GLU cc_start: 0.7184 (mp0) cc_final: 0.6975 (mp0) REVERT: R 67 LYS cc_start: 0.8055 (tttt) cc_final: 0.7581 (ttmm) REVERT: R 68 LEU cc_start: 0.8133 (tp) cc_final: 0.7687 (tt) REVERT: R 105 LYS cc_start: 0.7973 (mmmt) cc_final: 0.7755 (mmmt) REVERT: R 107 ARG cc_start: 0.7801 (tpp-160) cc_final: 0.7186 (tpp-160) REVERT: S 18 LYS cc_start: 0.8218 (tttp) cc_final: 0.7915 (ttmm) REVERT: S 29 CYS cc_start: 0.7411 (p) cc_final: 0.7059 (p) REVERT: S 48 SER cc_start: 0.7277 (t) cc_final: 0.7004 (t) REVERT: S 49 ARG cc_start: 0.5898 (ttt-90) cc_final: 0.5494 (ttt-90) REVERT: S 108 ASN cc_start: 0.8002 (m-40) cc_final: 0.7595 (t0) REVERT: T 16 VAL cc_start: 0.8258 (m) cc_final: 0.7956 (p) REVERT: T 36 ARG cc_start: 0.7058 (ptt90) cc_final: 0.6825 (ptt90) REVERT: T 42 ARG cc_start: 0.8375 (mmm-85) cc_final: 0.7960 (ttt-90) REVERT: T 47 LEU cc_start: 0.6536 (mm) cc_final: 0.6039 (mt) REVERT: T 53 GLU cc_start: 0.6838 (mp0) cc_final: 0.6502 (mp0) REVERT: T 58 ARG cc_start: 0.7507 (ptp-170) cc_final: 0.7085 (ptp-110) REVERT: T 67 LYS cc_start: 0.8040 (tttt) cc_final: 0.7809 (ttmm) REVERT: T 107 ARG cc_start: 0.7642 (tpp-160) cc_final: 0.6882 (tpp-160) REVERT: T 110 LYS cc_start: 0.8740 (tttp) cc_final: 0.8112 (ttpt) REVERT: T 112 GLU cc_start: 0.7948 (mm-30) cc_final: 0.7681 (mm-30) REVERT: U 17 LYS cc_start: 0.8468 (mttp) cc_final: 0.8211 (mtpp) REVERT: U 25 ARG cc_start: 0.7469 (tpp80) cc_final: 0.7241 (tpt-90) REVERT: U 35 GLU cc_start: 0.6857 (mp0) cc_final: 0.6620 (mp0) REVERT: U 42 ARG cc_start: 0.8007 (mmm-85) cc_final: 0.7252 (ttt90) REVERT: U 48 SER cc_start: 0.6875 (t) cc_final: 0.6581 (p) REVERT: U 102 GLU cc_start: 0.6897 (tp30) cc_final: 0.6024 (tp30) REVERT: U 105 LYS cc_start: 0.8068 (mmmt) cc_final: 0.7555 (mmmt) REVERT: U 107 ARG cc_start: 0.7734 (tpp-160) cc_final: 0.7305 (tpp-160) REVERT: U 108 ASN cc_start: 0.8089 (m-40) cc_final: 0.7792 (t0) REVERT: U 110 LYS cc_start: 0.8607 (ttmt) cc_final: 0.8229 (ttmt) REVERT: V 25 ARG cc_start: 0.7560 (tpt-90) cc_final: 0.7337 (tpt-90) REVERT: V 42 ARG cc_start: 0.8114 (mmm-85) cc_final: 0.7399 (ttt90) REVERT: V 77 LYS cc_start: 0.8030 (mtmm) cc_final: 0.7700 (mtpp) REVERT: V 107 ARG cc_start: 0.7636 (tpp-160) cc_final: 0.6786 (tpp-160) REVERT: V 111 LEU cc_start: 0.8399 (mm) cc_final: 0.8172 (mm) outliers start: 2 outliers final: 0 residues processed: 1635 average time/residue: 0.5424 time to fit residues: 1358.0177 Evaluate side-chains 1585 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1585 time to evaluate : 4.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 199 optimal weight: 0.9980 chunk 111 optimal weight: 8.9990 chunk 299 optimal weight: 3.9990 chunk 244 optimal weight: 2.9990 chunk 99 optimal weight: 7.9990 chunk 360 optimal weight: 0.4980 chunk 389 optimal weight: 3.9990 chunk 320 optimal weight: 1.9990 chunk 357 optimal weight: 6.9990 chunk 122 optimal weight: 0.7980 chunk 289 optimal weight: 2.9990 overall best weight: 1.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: p 31 ASN q 31 ASN ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 113 HIS ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 23 ASN ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 HIS ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN O 73 GLN ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 73 GLN ** Q 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6568 moved from start: 0.4124 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 34804 Z= 0.193 Angle : 0.701 10.537 46618 Z= 0.370 Chirality : 0.044 0.196 5478 Planarity : 0.004 0.052 5962 Dihedral : 7.466 89.884 4642 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 15.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.08 % Favored : 91.92 % Rotamer: Outliers : 0.26 % Allowed : 3.86 % Favored : 95.89 % 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: -0.65 (0.14), residues: 4136 helix: 0.18 (0.10), residues: 2992 sheet: None (None), residues: 0 loop : -1.91 (0.19), residues: 1144 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP n 54 HIS 0.008 0.001 HIS L 37 PHE 0.028 0.003 PHE F 94 TYR 0.020 0.002 TYR N 27 ARG 0.010 0.001 ARG G 88 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1635 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 1625 time to evaluate : 4.042 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 59 GLU cc_start: 0.7250 (mp0) cc_final: 0.6934 (mp0) REVERT: b 74 LEU cc_start: 0.7913 (mt) cc_final: 0.7670 (mt) REVERT: b 75 GLU cc_start: 0.6964 (mp0) cc_final: 0.6579 (mp0) REVERT: b 79 LEU cc_start: 0.7117 (mt) cc_final: 0.6901 (mt) REVERT: b 85 GLU cc_start: 0.6141 (mm-30) cc_final: 0.5925 (mm-30) REVERT: b 96 MET cc_start: 0.7868 (mtp) cc_final: 0.7623 (mtp) REVERT: b 113 MET cc_start: 0.6449 (mmm) cc_final: 0.5730 (mmm) REVERT: c 45 LEU cc_start: 0.8812 (mt) cc_final: 0.8523 (mt) REVERT: c 75 GLU cc_start: 0.6430 (mp0) cc_final: 0.6229 (mp0) REVERT: c 79 LEU cc_start: 0.7059 (mt) cc_final: 0.6797 (mt) REVERT: c 94 LYS cc_start: 0.7696 (mmtt) cc_final: 0.7424 (mmtt) REVERT: c 96 MET cc_start: 0.7512 (mtp) cc_final: 0.7190 (mtp) REVERT: d 96 MET cc_start: 0.7656 (mtp) cc_final: 0.7364 (mtp) REVERT: e 59 GLU cc_start: 0.7710 (mp0) cc_final: 0.7447 (mp0) REVERT: e 96 MET cc_start: 0.6943 (mtm) cc_final: 0.6661 (mtm) REVERT: e 113 MET cc_start: 0.6971 (mmm) cc_final: 0.6528 (mmm) REVERT: f 39 ARG cc_start: 0.8045 (mtt-85) cc_final: 0.7688 (mtt-85) REVERT: f 76 GLN cc_start: 0.5999 (mp10) cc_final: 0.5757 (mp10) REVERT: f 82 LEU cc_start: 0.8153 (mt) cc_final: 0.7941 (mt) REVERT: f 96 MET cc_start: 0.7322 (mtm) cc_final: 0.6823 (mtm) REVERT: f 113 MET cc_start: 0.6944 (mmm) cc_final: 0.6375 (mmm) REVERT: g 54 TRP cc_start: 0.7433 (p-90) cc_final: 0.7007 (p-90) REVERT: g 96 MET cc_start: 0.7178 (mtp) cc_final: 0.6887 (mtp) REVERT: h 35 GLU cc_start: 0.7435 (tp30) cc_final: 0.7057 (tp30) REVERT: h 96 MET cc_start: 0.7207 (mtm) cc_final: 0.6995 (mtm) REVERT: i 44 LEU cc_start: 0.8355 (tp) cc_final: 0.8120 (tp) REVERT: i 92 LEU cc_start: 0.8471 (tp) cc_final: 0.8225 (tp) REVERT: i 96 MET cc_start: 0.7207 (mtm) cc_final: 0.6957 (mtm) REVERT: i 105 GLU cc_start: 0.8258 (mt-10) cc_final: 0.7909 (pt0) REVERT: i 110 LEU cc_start: 0.8331 (mt) cc_final: 0.7978 (mt) REVERT: j 40 ARG cc_start: 0.8153 (tpp80) cc_final: 0.7439 (tpp80) REVERT: j 75 GLU cc_start: 0.6586 (mp0) cc_final: 0.6212 (mp0) REVERT: j 94 LYS cc_start: 0.8103 (mmmt) cc_final: 0.7767 (mmmt) REVERT: j 110 LEU cc_start: 0.8511 (mt) cc_final: 0.8286 (mt) REVERT: k 40 ARG cc_start: 0.8311 (tpp80) cc_final: 0.7863 (tpp80) REVERT: k 57 LEU cc_start: 0.7489 (tp) cc_final: 0.7250 (tp) REVERT: k 109 PHE cc_start: 0.6657 (t80) cc_final: 0.5829 (t80) REVERT: l 37 LEU cc_start: 0.8305 (mt) cc_final: 0.8100 (mt) REVERT: l 40 ARG cc_start: 0.8040 (tpp80) cc_final: 0.7348 (tpp80) REVERT: m 75 GLU cc_start: 0.7120 (mp0) cc_final: 0.6351 (mp0) REVERT: m 79 LEU cc_start: 0.7585 (mt) cc_final: 0.7260 (mt) REVERT: n 35 GLU cc_start: 0.6913 (tp30) cc_final: 0.6539 (tp30) REVERT: n 113 MET cc_start: 0.7646 (tpt) cc_final: 0.7340 (tpt) REVERT: o 79 LEU cc_start: 0.7336 (mt) cc_final: 0.6793 (mt) REVERT: o 82 LEU cc_start: 0.7387 (mt) cc_final: 0.7106 (mt) REVERT: o 94 LYS cc_start: 0.7703 (mmtt) cc_final: 0.7470 (mmtt) REVERT: o 109 PHE cc_start: 0.7397 (t80) cc_final: 0.6392 (t80) REVERT: o 110 LEU cc_start: 0.8084 (mt) cc_final: 0.7880 (mt) REVERT: o 113 MET cc_start: 0.7798 (mmm) cc_final: 0.6744 (mmm) REVERT: p 113 MET cc_start: 0.8572 (tpt) cc_final: 0.7789 (tpt) REVERT: q 94 LYS cc_start: 0.7625 (mmtt) cc_final: 0.7147 (mmtt) REVERT: r 94 LYS cc_start: 0.7656 (mmtt) cc_final: 0.7392 (mmtt) REVERT: r 113 MET cc_start: 0.7310 (mmm) cc_final: 0.6704 (mmm) REVERT: s 74 LEU cc_start: 0.7911 (mt) cc_final: 0.7662 (mt) REVERT: s 93 LEU cc_start: 0.8206 (mp) cc_final: 0.7795 (mp) REVERT: s 94 LYS cc_start: 0.8130 (mmtt) cc_final: 0.7725 (mmtt) REVERT: s 96 MET cc_start: 0.7496 (mtp) cc_final: 0.7038 (mtm) REVERT: s 113 MET cc_start: 0.7370 (mmm) cc_final: 0.6799 (mmm) REVERT: t 54 TRP cc_start: 0.8214 (p-90) cc_final: 0.7925 (p-90) REVERT: t 72 LEU cc_start: 0.7373 (tp) cc_final: 0.7130 (tp) REVERT: u 39 ARG cc_start: 0.7960 (mtt-85) cc_final: 0.7574 (mtt-85) REVERT: u 74 LEU cc_start: 0.7823 (mt) cc_final: 0.7582 (mt) REVERT: u 78 SER cc_start: 0.6628 (p) cc_final: 0.6421 (p) REVERT: u 96 MET cc_start: 0.7740 (mtp) cc_final: 0.7300 (mtp) REVERT: u 113 MET cc_start: 0.7035 (mmm) cc_final: 0.6264 (mmm) REVERT: v 79 LEU cc_start: 0.6857 (mt) cc_final: 0.6497 (mt) REVERT: v 113 MET cc_start: 0.7156 (mmm) cc_final: 0.6723 (mmm) REVERT: A 13 LEU cc_start: 0.7884 (pp) cc_final: 0.7580 (mp) REVERT: A 15 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7361 (mt-10) REVERT: A 18 LYS cc_start: 0.8343 (ttmm) cc_final: 0.8034 (ttmm) REVERT: A 67 LYS cc_start: 0.7705 (tttt) cc_final: 0.7358 (ttmt) REVERT: A 74 GLU cc_start: 0.7474 (mt-10) cc_final: 0.7268 (mt-10) REVERT: A 87 ARG cc_start: 0.6992 (ttp80) cc_final: 0.6518 (ttp80) REVERT: A 102 GLU cc_start: 0.5855 (tp30) cc_final: 0.5578 (tp30) REVERT: A 108 ASN cc_start: 0.8106 (m-40) cc_final: 0.7609 (m-40) REVERT: B 12 ASP cc_start: 0.7998 (p0) cc_final: 0.7575 (p0) REVERT: B 15 GLU cc_start: 0.7497 (mt-10) cc_final: 0.7147 (mt-10) REVERT: B 22 GLU cc_start: 0.7882 (mm-30) cc_final: 0.7513 (mm-30) REVERT: B 29 CYS cc_start: 0.8318 (m) cc_final: 0.7254 (p) REVERT: B 42 ARG cc_start: 0.7626 (mtp-110) cc_final: 0.6755 (mmt180) REVERT: B 71 TYR cc_start: 0.7312 (m-80) cc_final: 0.6623 (m-80) REVERT: B 84 GLU cc_start: 0.6405 (tp30) cc_final: 0.5912 (tp30) REVERT: B 87 ARG cc_start: 0.7684 (ttp80) cc_final: 0.7427 (ttp80) REVERT: B 88 ARG cc_start: 0.6302 (mtt-85) cc_final: 0.5661 (mtt-85) REVERT: B 106 LEU cc_start: 0.8687 (tp) cc_final: 0.8355 (tp) REVERT: B 108 ASN cc_start: 0.8101 (m-40) cc_final: 0.7670 (m-40) REVERT: C 29 CYS cc_start: 0.8063 (m) cc_final: 0.7144 (p) REVERT: C 35 GLU cc_start: 0.6947 (mp0) cc_final: 0.6700 (mp0) REVERT: C 53 GLU cc_start: 0.7294 (mp0) cc_final: 0.6303 (mp0) REVERT: C 67 LYS cc_start: 0.7775 (tttt) cc_final: 0.7471 (ttmt) REVERT: C 72 LEU cc_start: 0.7991 (tp) cc_final: 0.7791 (tp) REVERT: C 104 LEU cc_start: 0.7988 (mt) cc_final: 0.7778 (mt) REVERT: C 106 LEU cc_start: 0.8531 (tp) cc_final: 0.8311 (tp) REVERT: C 108 ASN cc_start: 0.8020 (m-40) cc_final: 0.7389 (m-40) REVERT: C 110 LYS cc_start: 0.8145 (ttmm) cc_final: 0.7756 (ttpt) REVERT: D 67 LYS cc_start: 0.7671 (tppp) cc_final: 0.7367 (tppp) REVERT: D 70 ASP cc_start: 0.6199 (t0) cc_final: 0.5953 (t0) REVERT: D 74 GLU cc_start: 0.6881 (mt-10) cc_final: 0.6587 (mt-10) REVERT: D 77 LYS cc_start: 0.6756 (mmmm) cc_final: 0.6363 (mmmm) REVERT: D 79 LEU cc_start: 0.7345 (mt) cc_final: 0.7054 (mt) REVERT: D 88 ARG cc_start: 0.6825 (mtt-85) cc_final: 0.6258 (mtp-110) REVERT: D 104 LEU cc_start: 0.7658 (mt) cc_final: 0.7368 (mt) REVERT: D 105 LYS cc_start: 0.7367 (mmmt) cc_final: 0.6855 (mmmt) REVERT: D 108 ASN cc_start: 0.7983 (m-40) cc_final: 0.7593 (m-40) REVERT: E 15 GLU cc_start: 0.7705 (mt-10) cc_final: 0.7361 (mt-10) REVERT: E 22 GLU cc_start: 0.7590 (tp30) cc_final: 0.6687 (tp30) REVERT: E 23 ASN cc_start: 0.8056 (m-40) cc_final: 0.7710 (m110) REVERT: E 28 LEU cc_start: 0.7801 (OUTLIER) cc_final: 0.7401 (tp) REVERT: E 29 CYS cc_start: 0.8067 (m) cc_final: 0.7428 (p) REVERT: E 35 GLU cc_start: 0.7391 (pm20) cc_final: 0.7046 (pm20) REVERT: E 80 ASP cc_start: 0.7753 (m-30) cc_final: 0.7545 (m-30) REVERT: E 105 LYS cc_start: 0.7394 (mmmt) cc_final: 0.6811 (mmmt) REVERT: E 112 GLU cc_start: 0.7808 (mm-30) cc_final: 0.7513 (mm-30) REVERT: F 18 LYS cc_start: 0.8344 (mtmt) cc_final: 0.8008 (mtmt) REVERT: F 22 GLU cc_start: 0.7258 (mm-30) cc_final: 0.6499 (mm-30) REVERT: F 29 CYS cc_start: 0.7439 (m) cc_final: 0.6702 (p) REVERT: F 38 PHE cc_start: 0.6583 (m-80) cc_final: 0.6084 (m-80) REVERT: F 55 ILE cc_start: 0.8722 (mt) cc_final: 0.8427 (mm) REVERT: F 62 ARG cc_start: 0.7719 (ttt90) cc_final: 0.7475 (ttm170) REVERT: F 74 GLU cc_start: 0.6711 (mt-10) cc_final: 0.6492 (mt-10) REVERT: F 80 ASP cc_start: 0.7518 (m-30) cc_final: 0.7202 (m-30) REVERT: F 84 GLU cc_start: 0.6988 (tp30) cc_final: 0.6768 (tp30) REVERT: F 105 LYS cc_start: 0.7944 (mmmt) cc_final: 0.7355 (mmmt) REVERT: F 107 ARG cc_start: 0.7563 (tpp-160) cc_final: 0.7355 (tpp-160) REVERT: G 16 VAL cc_start: 0.8793 (m) cc_final: 0.8485 (p) REVERT: G 22 GLU cc_start: 0.7762 (tp30) cc_final: 0.6887 (tp30) REVERT: G 29 CYS cc_start: 0.7464 (m) cc_final: 0.6913 (p) REVERT: G 35 GLU cc_start: 0.6586 (mp0) cc_final: 0.6380 (mp0) REVERT: G 37 HIS cc_start: 0.7070 (m170) cc_final: 0.6867 (m170) REVERT: G 108 ASN cc_start: 0.7727 (m-40) cc_final: 0.7383 (m-40) REVERT: G 113 HIS cc_start: 0.6904 (t-90) cc_final: 0.6642 (t-170) REVERT: H 18 LYS cc_start: 0.8463 (ttmt) cc_final: 0.8256 (ttmm) REVERT: H 29 CYS cc_start: 0.7499 (m) cc_final: 0.6697 (p) REVERT: H 58 ARG cc_start: 0.7329 (ptp-110) cc_final: 0.6976 (ptp90) REVERT: H 107 ARG cc_start: 0.7469 (tpp-160) cc_final: 0.7120 (tpp-160) REVERT: H 108 ASN cc_start: 0.7547 (m-40) cc_final: 0.6989 (m-40) REVERT: H 110 LYS cc_start: 0.7781 (tttp) cc_final: 0.7503 (ttpt) REVERT: I 12 ASP cc_start: 0.6464 (p0) cc_final: 0.6124 (p0) REVERT: I 13 LEU cc_start: 0.8002 (pp) cc_final: 0.7662 (pp) REVERT: I 74 GLU cc_start: 0.7221 (mt-10) cc_final: 0.7001 (mp0) REVERT: I 106 LEU cc_start: 0.8383 (tp) cc_final: 0.8102 (tp) REVERT: J 12 ASP cc_start: 0.7158 (p0) cc_final: 0.6864 (p0) REVERT: J 15 GLU cc_start: 0.7417 (mt-10) cc_final: 0.7217 (mt-10) REVERT: J 17 LYS cc_start: 0.8374 (mttm) cc_final: 0.7998 (mttm) REVERT: J 29 CYS cc_start: 0.7549 (m) cc_final: 0.7180 (p) REVERT: J 35 GLU cc_start: 0.6916 (mp0) cc_final: 0.6448 (mp0) REVERT: J 53 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6994 (mm-30) REVERT: J 58 ARG cc_start: 0.6668 (ptp-110) cc_final: 0.5998 (ptp-110) REVERT: J 67 LYS cc_start: 0.8552 (tttt) cc_final: 0.8350 (tttm) REVERT: J 73 GLN cc_start: 0.8015 (mt0) cc_final: 0.7796 (mt0) REVERT: J 101 ASP cc_start: 0.7304 (t0) cc_final: 0.6899 (t0) REVERT: J 104 LEU cc_start: 0.8047 (mt) cc_final: 0.7613 (mt) REVERT: J 107 ARG cc_start: 0.8005 (tpp-160) cc_final: 0.7535 (tpp-160) REVERT: J 108 ASN cc_start: 0.7605 (m110) cc_final: 0.6937 (m110) REVERT: K 18 LYS cc_start: 0.8170 (mtmt) cc_final: 0.7877 (mtmt) REVERT: K 87 ARG cc_start: 0.7801 (ttp80) cc_final: 0.7481 (ttp80) REVERT: K 95 LEU cc_start: 0.6766 (tp) cc_final: 0.6546 (tp) REVERT: K 104 LEU cc_start: 0.7795 (mt) cc_final: 0.7482 (mt) REVERT: K 105 LYS cc_start: 0.7720 (mmmt) cc_final: 0.7336 (mmmt) REVERT: L 62 ARG cc_start: 0.7661 (ttt180) cc_final: 0.7357 (ttt180) REVERT: L 67 LYS cc_start: 0.8246 (tttt) cc_final: 0.7541 (ttmt) REVERT: L 87 ARG cc_start: 0.7715 (tmt-80) cc_final: 0.7316 (ttp80) REVERT: L 99 ILE cc_start: 0.7697 (pt) cc_final: 0.7461 (pt) REVERT: L 101 ASP cc_start: 0.7372 (t0) cc_final: 0.6719 (m-30) REVERT: L 104 LEU cc_start: 0.7972 (mt) cc_final: 0.7646 (mt) REVERT: L 105 LYS cc_start: 0.7844 (mmmt) cc_final: 0.7382 (mmmt) REVERT: M 17 LYS cc_start: 0.8499 (mttp) cc_final: 0.7883 (mttp) REVERT: M 53 GLU cc_start: 0.7010 (mt-10) cc_final: 0.6802 (mt-10) REVERT: M 67 LYS cc_start: 0.8191 (tttt) cc_final: 0.7715 (ttmt) REVERT: M 101 ASP cc_start: 0.7253 (m-30) cc_final: 0.6988 (m-30) REVERT: M 104 LEU cc_start: 0.8040 (mt) cc_final: 0.7617 (mt) REVERT: M 108 ASN cc_start: 0.7913 (m-40) cc_final: 0.7331 (m-40) REVERT: N 12 ASP cc_start: 0.6570 (p0) cc_final: 0.6256 (p0) REVERT: N 13 LEU cc_start: 0.8309 (pp) cc_final: 0.7279 (pp) REVERT: N 17 LYS cc_start: 0.8372 (mttp) cc_final: 0.8095 (mttp) REVERT: N 29 CYS cc_start: 0.6871 (m) cc_final: 0.5711 (p) REVERT: N 41 LEU cc_start: 0.7424 (mp) cc_final: 0.7180 (mp) REVERT: N 48 SER cc_start: 0.6618 (t) cc_final: 0.6136 (t) REVERT: N 49 ARG cc_start: 0.6292 (tmm-80) cc_final: 0.5815 (ttm-80) REVERT: N 61 SER cc_start: 0.7756 (t) cc_final: 0.7053 (t) REVERT: N 67 LYS cc_start: 0.7882 (tttt) cc_final: 0.7002 (ttpt) REVERT: N 71 TYR cc_start: 0.7447 (m-10) cc_final: 0.7176 (m-10) REVERT: N 83 VAL cc_start: 0.7652 (t) cc_final: 0.7337 (t) REVERT: N 88 ARG cc_start: 0.6886 (mtt-85) cc_final: 0.6597 (mtt-85) REVERT: N 105 LYS cc_start: 0.8062 (mmmt) cc_final: 0.7701 (mmmt) REVERT: O 17 LYS cc_start: 0.8230 (mptt) cc_final: 0.7952 (mptt) REVERT: O 48 SER cc_start: 0.6302 (t) cc_final: 0.6098 (t) REVERT: O 67 LYS cc_start: 0.7702 (tttt) cc_final: 0.7147 (mtpp) REVERT: O 99 ILE cc_start: 0.7392 (pt) cc_final: 0.7169 (pt) REVERT: O 107 ARG cc_start: 0.7465 (mmp-170) cc_final: 0.7211 (mmp-170) REVERT: P 15 GLU cc_start: 0.7519 (mt-10) cc_final: 0.7192 (mt-10) REVERT: P 28 LEU cc_start: 0.7521 (OUTLIER) cc_final: 0.7292 (tp) REVERT: P 35 GLU cc_start: 0.7275 (pm20) cc_final: 0.6975 (pm20) REVERT: P 48 SER cc_start: 0.6949 (t) cc_final: 0.5874 (t) REVERT: P 49 ARG cc_start: 0.5880 (ttt-90) cc_final: 0.5531 (ttt-90) REVERT: P 51 ASP cc_start: 0.7444 (m-30) cc_final: 0.7082 (m-30) REVERT: P 61 SER cc_start: 0.8392 (p) cc_final: 0.7893 (t) REVERT: P 62 ARG cc_start: 0.7909 (ttt180) cc_final: 0.7624 (ttt180) REVERT: P 67 LYS cc_start: 0.7688 (tttt) cc_final: 0.7399 (tttm) REVERT: P 70 ASP cc_start: 0.6775 (t0) cc_final: 0.5793 (t0) REVERT: P 77 LYS cc_start: 0.7567 (tttt) cc_final: 0.7340 (ttmm) REVERT: P 95 LEU cc_start: 0.7701 (tp) cc_final: 0.7180 (tp) REVERT: P 107 ARG cc_start: 0.8020 (tpp-160) cc_final: 0.7724 (tpp-160) REVERT: P 108 ASN cc_start: 0.7871 (m-40) cc_final: 0.7579 (m-40) REVERT: Q 15 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7594 (mt-10) REVERT: Q 24 LEU cc_start: 0.8095 (tp) cc_final: 0.7716 (tp) REVERT: Q 36 ARG cc_start: 0.7142 (ptt90) cc_final: 0.6825 (ptt90) REVERT: Q 50 GLU cc_start: 0.7214 (tt0) cc_final: 0.6894 (tt0) REVERT: Q 67 LYS cc_start: 0.7893 (tttt) cc_final: 0.7156 (mtpp) REVERT: Q 82 LEU cc_start: 0.7363 (mm) cc_final: 0.7096 (mm) REVERT: Q 102 GLU cc_start: 0.7952 (mm-30) cc_final: 0.7465 (mm-30) REVERT: Q 107 ARG cc_start: 0.7908 (tpp-160) cc_final: 0.7284 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8042 (mt) cc_final: 0.7754 (mm) REVERT: R 17 LYS cc_start: 0.8558 (mttp) cc_final: 0.8164 (mmmt) REVERT: R 22 GLU cc_start: 0.7668 (tp30) cc_final: 0.7170 (tp30) REVERT: R 24 LEU cc_start: 0.8317 (tp) cc_final: 0.8059 (tp) REVERT: R 28 LEU cc_start: 0.7345 (OUTLIER) cc_final: 0.6955 (tp) REVERT: R 49 ARG cc_start: 0.6105 (ttt-90) cc_final: 0.5903 (ttt-90) REVERT: R 57 CYS cc_start: 0.7799 (t) cc_final: 0.7557 (t) REVERT: R 67 LYS cc_start: 0.8188 (tttt) cc_final: 0.7727 (ttmm) REVERT: R 69 LEU cc_start: 0.7991 (mt) cc_final: 0.7520 (mp) REVERT: R 74 GLU cc_start: 0.6867 (tp30) cc_final: 0.6359 (tp30) REVERT: R 107 ARG cc_start: 0.7834 (tpp-160) cc_final: 0.7307 (tpp-160) REVERT: R 111 LEU cc_start: 0.7972 (mt) cc_final: 0.7743 (mt) REVERT: S 18 LYS cc_start: 0.8202 (tttp) cc_final: 0.7985 (ttmm) REVERT: S 29 CYS cc_start: 0.7188 (p) cc_final: 0.6830 (p) REVERT: S 48 SER cc_start: 0.7598 (t) cc_final: 0.7352 (t) REVERT: S 108 ASN cc_start: 0.8032 (m-40) cc_final: 0.7469 (t0) REVERT: T 16 VAL cc_start: 0.8421 (m) cc_final: 0.8119 (p) REVERT: T 36 ARG cc_start: 0.7025 (ptt90) cc_final: 0.6259 (ptt90) REVERT: T 37 HIS cc_start: 0.5875 (m170) cc_final: 0.5637 (m170) REVERT: T 47 LEU cc_start: 0.6371 (mm) cc_final: 0.5781 (mt) REVERT: T 67 LYS cc_start: 0.8105 (tttt) cc_final: 0.7700 (ttmm) REVERT: T 105 LYS cc_start: 0.8269 (tptt) cc_final: 0.7981 (tptt) REVERT: T 107 ARG cc_start: 0.7682 (tpp-160) cc_final: 0.6827 (tpp-160) REVERT: T 110 LYS cc_start: 0.8819 (tttp) cc_final: 0.8038 (ttpt) REVERT: T 112 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7682 (mm-30) REVERT: U 25 ARG cc_start: 0.7494 (tpp80) cc_final: 0.7179 (tpt-90) REVERT: U 48 SER cc_start: 0.7037 (t) cc_final: 0.6694 (p) REVERT: U 54 GLU cc_start: 0.7307 (tt0) cc_final: 0.7104 (tt0) REVERT: U 79 LEU cc_start: 0.7671 (mt) cc_final: 0.7462 (mt) REVERT: U 102 GLU cc_start: 0.6949 (tp30) cc_final: 0.6275 (tp30) REVERT: U 105 LYS cc_start: 0.8174 (mmmt) cc_final: 0.7665 (mmmt) REVERT: U 107 ARG cc_start: 0.7705 (tpp-160) cc_final: 0.7005 (tpp-160) REVERT: U 108 ASN cc_start: 0.8028 (m-40) cc_final: 0.7768 (t0) REVERT: U 110 LYS cc_start: 0.8701 (ttmt) cc_final: 0.8240 (ttmt) REVERT: V 27 TYR cc_start: 0.7575 (t80) cc_final: 0.7296 (t80) REVERT: V 42 ARG cc_start: 0.7833 (ttt-90) cc_final: 0.7561 (ttt90) REVERT: V 77 LYS cc_start: 0.8110 (mtmm) cc_final: 0.7768 (mtpp) REVERT: V 104 LEU cc_start: 0.8470 (mt) cc_final: 0.8225 (mt) REVERT: V 105 LYS cc_start: 0.8357 (mmmt) cc_final: 0.8114 (mmmt) REVERT: V 107 ARG cc_start: 0.7830 (tpp-160) cc_final: 0.7116 (tpp-160) REVERT: V 110 LYS cc_start: 0.8683 (ptmt) cc_final: 0.8033 (ptmt) REVERT: V 111 LEU cc_start: 0.8546 (mm) cc_final: 0.8262 (mm) outliers start: 10 outliers final: 4 residues processed: 1632 average time/residue: 0.5282 time to fit residues: 1312.8718 Evaluate side-chains 1592 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1585 time to evaluate : 3.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 355 optimal weight: 5.9990 chunk 270 optimal weight: 6.9990 chunk 186 optimal weight: 7.9990 chunk 39 optimal weight: 9.9990 chunk 171 optimal weight: 8.9990 chunk 241 optimal weight: 0.9990 chunk 361 optimal weight: 5.9990 chunk 382 optimal weight: 0.9980 chunk 188 optimal weight: 2.9990 chunk 342 optimal weight: 1.9990 chunk 103 optimal weight: 4.9990 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: p 31 ASN q 31 ASN ** q 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 23 ASN ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 37 HIS ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 73 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6625 moved from start: 0.4816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 34804 Z= 0.250 Angle : 0.746 14.071 46618 Z= 0.398 Chirality : 0.046 0.188 5478 Planarity : 0.004 0.054 5962 Dihedral : 7.251 86.863 4642 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 16.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.75 % Favored : 91.25 % Rotamer: Outliers : 0.05 % Allowed : 4.03 % Favored : 95.91 % 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: -0.69 (0.14), residues: 4136 helix: 0.20 (0.10), residues: 3014 sheet: None (None), residues: 0 loop : -2.09 (0.19), residues: 1122 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP n 54 HIS 0.017 0.001 HIS R 37 PHE 0.034 0.003 PHE G 94 TYR 0.022 0.003 TYR M 27 ARG 0.011 0.001 ARG R 42 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1645 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1643 time to evaluate : 3.871 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 96 MET cc_start: 0.7629 (mtp) cc_final: 0.7392 (mtp) REVERT: b 59 GLU cc_start: 0.7335 (mp0) cc_final: 0.6981 (mp0) REVERT: b 75 GLU cc_start: 0.7008 (mp0) cc_final: 0.6676 (mp0) REVERT: b 79 LEU cc_start: 0.7214 (mt) cc_final: 0.6971 (mt) REVERT: b 96 MET cc_start: 0.7986 (mtp) cc_final: 0.7532 (mtp) REVERT: b 113 MET cc_start: 0.6550 (mmm) cc_final: 0.5817 (mmm) REVERT: c 45 LEU cc_start: 0.8824 (mt) cc_final: 0.8554 (mt) REVERT: c 75 GLU cc_start: 0.6454 (mp0) cc_final: 0.6194 (mp0) REVERT: c 79 LEU cc_start: 0.7136 (mt) cc_final: 0.6857 (mt) REVERT: c 96 MET cc_start: 0.7538 (mtp) cc_final: 0.7284 (mtp) REVERT: e 93 LEU cc_start: 0.8347 (mp) cc_final: 0.8146 (mp) REVERT: e 94 LYS cc_start: 0.7873 (mmtt) cc_final: 0.7416 (mmtt) REVERT: e 96 MET cc_start: 0.7021 (mtm) cc_final: 0.6621 (mtm) REVERT: e 113 MET cc_start: 0.6990 (mmm) cc_final: 0.6535 (mmm) REVERT: f 39 ARG cc_start: 0.8011 (mtt-85) cc_final: 0.7666 (mtt-85) REVERT: f 96 MET cc_start: 0.7646 (mtm) cc_final: 0.7222 (mtm) REVERT: f 113 MET cc_start: 0.7149 (mmm) cc_final: 0.6561 (mmm) REVERT: g 54 TRP cc_start: 0.7415 (p-90) cc_final: 0.7104 (p-90) REVERT: g 96 MET cc_start: 0.7184 (mtp) cc_final: 0.6878 (mtp) REVERT: g 105 GLU cc_start: 0.8280 (mt-10) cc_final: 0.7930 (mt-10) REVERT: h 35 GLU cc_start: 0.7678 (tp30) cc_final: 0.7276 (tp30) REVERT: i 44 LEU cc_start: 0.8270 (tp) cc_final: 0.8059 (tp) REVERT: i 96 MET cc_start: 0.7127 (mtm) cc_final: 0.6875 (mtm) REVERT: i 105 GLU cc_start: 0.8345 (mt-10) cc_final: 0.7998 (pt0) REVERT: j 75 GLU cc_start: 0.6559 (mp0) cc_final: 0.6330 (mp0) REVERT: j 94 LYS cc_start: 0.8013 (mmmt) cc_final: 0.7726 (mmmt) REVERT: j 110 LEU cc_start: 0.8540 (mt) cc_final: 0.8308 (mt) REVERT: k 40 ARG cc_start: 0.8329 (tpp80) cc_final: 0.7777 (tpp80) REVERT: k 98 GLU cc_start: 0.6893 (mp0) cc_final: 0.6683 (mp0) REVERT: l 37 LEU cc_start: 0.8396 (mt) cc_final: 0.8166 (mt) REVERT: l 40 ARG cc_start: 0.8114 (tpp80) cc_final: 0.7327 (tpp80) REVERT: m 79 LEU cc_start: 0.7605 (mt) cc_final: 0.7303 (mt) REVERT: m 94 LYS cc_start: 0.8091 (tptt) cc_final: 0.7797 (tptt) REVERT: n 35 GLU cc_start: 0.7092 (tp30) cc_final: 0.6617 (tp30) REVERT: n 113 MET cc_start: 0.7989 (tpt) cc_final: 0.7321 (tpt) REVERT: o 79 LEU cc_start: 0.7321 (mt) cc_final: 0.6851 (mt) REVERT: o 92 LEU cc_start: 0.7577 (tp) cc_final: 0.7376 (tp) REVERT: o 94 LYS cc_start: 0.7689 (mmtt) cc_final: 0.7427 (mmtt) REVERT: p 113 MET cc_start: 0.8487 (tpt) cc_final: 0.7792 (tpt) REVERT: q 94 LYS cc_start: 0.7622 (mmtt) cc_final: 0.7149 (mmtt) REVERT: r 94 LYS cc_start: 0.7710 (mmtt) cc_final: 0.7432 (mmtt) REVERT: r 113 MET cc_start: 0.7340 (mmm) cc_final: 0.6770 (mmm) REVERT: s 74 LEU cc_start: 0.8014 (mt) cc_final: 0.7759 (mt) REVERT: s 90 LEU cc_start: 0.7575 (tp) cc_final: 0.7325 (tp) REVERT: s 93 LEU cc_start: 0.8159 (mp) cc_final: 0.7670 (mp) REVERT: s 94 LYS cc_start: 0.8147 (mmtt) cc_final: 0.7662 (mmtt) REVERT: s 96 MET cc_start: 0.7569 (mtp) cc_final: 0.7164 (mtm) REVERT: s 113 MET cc_start: 0.7511 (mmm) cc_final: 0.7000 (mmm) REVERT: t 54 TRP cc_start: 0.8176 (p-90) cc_final: 0.7921 (p-90) REVERT: t 113 MET cc_start: 0.8207 (tpt) cc_final: 0.7527 (tpt) REVERT: u 39 ARG cc_start: 0.7980 (mtt-85) cc_final: 0.7583 (mtt-85) REVERT: u 74 LEU cc_start: 0.7908 (mt) cc_final: 0.7658 (mt) REVERT: u 96 MET cc_start: 0.7718 (mtp) cc_final: 0.7299 (mtp) REVERT: u 113 MET cc_start: 0.7197 (mmm) cc_final: 0.6355 (mmm) REVERT: v 39 ARG cc_start: 0.7479 (mtt180) cc_final: 0.7227 (mtt180) REVERT: v 79 LEU cc_start: 0.6936 (mt) cc_final: 0.6610 (mt) REVERT: v 113 MET cc_start: 0.7275 (mmm) cc_final: 0.6726 (mmm) REVERT: A 13 LEU cc_start: 0.7864 (pp) cc_final: 0.7553 (mp) REVERT: A 15 GLU cc_start: 0.7717 (mt-10) cc_final: 0.7355 (mt-10) REVERT: A 18 LYS cc_start: 0.8400 (ttmm) cc_final: 0.8137 (ttmm) REVERT: A 67 LYS cc_start: 0.7849 (tttt) cc_final: 0.7562 (ttmt) REVERT: A 84 GLU cc_start: 0.5594 (tp30) cc_final: 0.5233 (tp30) REVERT: A 89 GLU cc_start: 0.6562 (mp0) cc_final: 0.6336 (mp0) REVERT: A 102 GLU cc_start: 0.6284 (tp30) cc_final: 0.5959 (tp30) REVERT: A 108 ASN cc_start: 0.8239 (m-40) cc_final: 0.7898 (m-40) REVERT: B 12 ASP cc_start: 0.7741 (p0) cc_final: 0.7238 (p0) REVERT: B 15 GLU cc_start: 0.7523 (mt-10) cc_final: 0.7225 (mt-10) REVERT: B 22 GLU cc_start: 0.7872 (mm-30) cc_final: 0.7612 (mm-30) REVERT: B 28 LEU cc_start: 0.7527 (tp) cc_final: 0.7286 (tp) REVERT: B 29 CYS cc_start: 0.8172 (m) cc_final: 0.7331 (p) REVERT: B 42 ARG cc_start: 0.7699 (mtp-110) cc_final: 0.6983 (mpt180) REVERT: B 71 TYR cc_start: 0.7314 (m-80) cc_final: 0.6988 (m-80) REVERT: B 72 LEU cc_start: 0.8590 (tp) cc_final: 0.8331 (tp) REVERT: B 84 GLU cc_start: 0.6427 (tp30) cc_final: 0.5830 (tp30) REVERT: B 87 ARG cc_start: 0.7639 (ttp80) cc_final: 0.7291 (ttp80) REVERT: B 88 ARG cc_start: 0.6455 (mtt-85) cc_final: 0.5735 (mtt-85) REVERT: B 108 ASN cc_start: 0.8242 (m-40) cc_final: 0.7874 (m-40) REVERT: C 12 ASP cc_start: 0.8061 (p0) cc_final: 0.7832 (p0) REVERT: C 23 ASN cc_start: 0.7955 (m-40) cc_final: 0.7748 (m-40) REVERT: C 29 CYS cc_start: 0.8025 (m) cc_final: 0.7127 (p) REVERT: C 67 LYS cc_start: 0.7704 (tttt) cc_final: 0.7402 (ttmt) REVERT: C 74 GLU cc_start: 0.7095 (mt-10) cc_final: 0.6836 (mt-10) REVERT: C 106 LEU cc_start: 0.8657 (tp) cc_final: 0.8347 (tp) REVERT: D 23 ASN cc_start: 0.8024 (m-40) cc_final: 0.7599 (m-40) REVERT: D 35 GLU cc_start: 0.6839 (mp0) cc_final: 0.6376 (mp0) REVERT: D 51 ASP cc_start: 0.7426 (m-30) cc_final: 0.7145 (m-30) REVERT: D 58 ARG cc_start: 0.7346 (ptp90) cc_final: 0.7070 (ptp-170) REVERT: D 67 LYS cc_start: 0.7748 (tppp) cc_final: 0.7224 (tppp) REVERT: D 70 ASP cc_start: 0.6010 (t0) cc_final: 0.5700 (t0) REVERT: D 74 GLU cc_start: 0.7205 (mt-10) cc_final: 0.6776 (mt-10) REVERT: D 79 LEU cc_start: 0.7513 (mt) cc_final: 0.7288 (mt) REVERT: D 104 LEU cc_start: 0.7827 (mt) cc_final: 0.7558 (mt) REVERT: D 105 LYS cc_start: 0.7587 (mmmt) cc_final: 0.7051 (mmmt) REVERT: D 107 ARG cc_start: 0.7798 (tpp-160) cc_final: 0.7482 (tpp-160) REVERT: D 108 ASN cc_start: 0.7942 (m-40) cc_final: 0.7601 (m-40) REVERT: E 15 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7259 (mt-10) REVERT: E 16 VAL cc_start: 0.8489 (m) cc_final: 0.8168 (p) REVERT: E 22 GLU cc_start: 0.7468 (tp30) cc_final: 0.6633 (tp30) REVERT: E 23 ASN cc_start: 0.8105 (m-40) cc_final: 0.7779 (m-40) REVERT: E 28 LEU cc_start: 0.7844 (tp) cc_final: 0.7416 (tp) REVERT: E 29 CYS cc_start: 0.8024 (m) cc_final: 0.7109 (p) REVERT: E 35 GLU cc_start: 0.7079 (pm20) cc_final: 0.6799 (pm20) REVERT: E 50 GLU cc_start: 0.7465 (mt-10) cc_final: 0.7085 (mt-10) REVERT: E 67 LYS cc_start: 0.7841 (ttmm) cc_final: 0.7613 (ttmm) REVERT: E 70 ASP cc_start: 0.7010 (t0) cc_final: 0.6753 (t70) REVERT: E 105 LYS cc_start: 0.7534 (mmmt) cc_final: 0.6888 (mmmt) REVERT: E 107 ARG cc_start: 0.7893 (tpp-160) cc_final: 0.7493 (tpp-160) REVERT: E 111 LEU cc_start: 0.8363 (mt) cc_final: 0.7413 (mt) REVERT: E 112 GLU cc_start: 0.7796 (mm-30) cc_final: 0.7541 (mm-30) REVERT: F 15 GLU cc_start: 0.7491 (mt-10) cc_final: 0.7097 (mt-10) REVERT: F 18 LYS cc_start: 0.8380 (mtmt) cc_final: 0.8072 (mtmt) REVERT: F 22 GLU cc_start: 0.7372 (mm-30) cc_final: 0.6518 (mm-30) REVERT: F 29 CYS cc_start: 0.7393 (m) cc_final: 0.7183 (t) REVERT: F 38 PHE cc_start: 0.6557 (m-80) cc_final: 0.5868 (m-80) REVERT: F 84 GLU cc_start: 0.7051 (tp30) cc_final: 0.6817 (tp30) REVERT: F 105 LYS cc_start: 0.7955 (mmmt) cc_final: 0.7341 (mmmt) REVERT: G 16 VAL cc_start: 0.8905 (m) cc_final: 0.8703 (p) REVERT: G 29 CYS cc_start: 0.7441 (m) cc_final: 0.6437 (p) REVERT: G 32 ILE cc_start: 0.6403 (mm) cc_final: 0.6171 (mt) REVERT: G 35 GLU cc_start: 0.6748 (mp0) cc_final: 0.6536 (mp0) REVERT: G 37 HIS cc_start: 0.7502 (m170) cc_final: 0.7279 (m170) REVERT: G 42 ARG cc_start: 0.7564 (mmm-85) cc_final: 0.6564 (tpt-90) REVERT: G 56 SER cc_start: 0.8143 (p) cc_final: 0.7938 (p) REVERT: G 58 ARG cc_start: 0.7517 (ptp-170) cc_final: 0.7231 (ptp-170) REVERT: G 84 GLU cc_start: 0.6835 (pp20) cc_final: 0.6411 (tm-30) REVERT: G 87 ARG cc_start: 0.7010 (ttt-90) cc_final: 0.6645 (tmm-80) REVERT: G 88 ARG cc_start: 0.6206 (mpt-90) cc_final: 0.5870 (mpt-90) REVERT: G 95 LEU cc_start: 0.6824 (tp) cc_final: 0.6446 (tp) REVERT: G 108 ASN cc_start: 0.7680 (m-40) cc_final: 0.7211 (m-40) REVERT: G 113 HIS cc_start: 0.7172 (t-90) cc_final: 0.6681 (t-170) REVERT: H 18 LYS cc_start: 0.8523 (ttmt) cc_final: 0.8304 (ttmm) REVERT: H 29 CYS cc_start: 0.7513 (m) cc_final: 0.6700 (p) REVERT: H 42 ARG cc_start: 0.6277 (ttt180) cc_final: 0.6003 (ttt180) REVERT: H 51 ASP cc_start: 0.7812 (m-30) cc_final: 0.7497 (m-30) REVERT: H 54 GLU cc_start: 0.7359 (tt0) cc_final: 0.7073 (tt0) REVERT: H 58 ARG cc_start: 0.7552 (ptp-110) cc_final: 0.7315 (ptp90) REVERT: H 67 LYS cc_start: 0.8604 (tttt) cc_final: 0.8367 (tttm) REVERT: H 87 ARG cc_start: 0.7634 (tmt170) cc_final: 0.7171 (ttt-90) REVERT: H 107 ARG cc_start: 0.7498 (tpp-160) cc_final: 0.7044 (tpp-160) REVERT: H 108 ASN cc_start: 0.7347 (m-40) cc_final: 0.7018 (m-40) REVERT: H 110 LYS cc_start: 0.8018 (ttmm) cc_final: 0.7664 (ttpt) REVERT: I 12 ASP cc_start: 0.6822 (p0) cc_final: 0.6600 (p0) REVERT: I 13 LEU cc_start: 0.7935 (pp) cc_final: 0.7414 (pp) REVERT: I 22 GLU cc_start: 0.7964 (tp30) cc_final: 0.6999 (tp30) REVERT: I 71 TYR cc_start: 0.8177 (m-80) cc_final: 0.7719 (m-10) REVERT: I 79 LEU cc_start: 0.7754 (mt) cc_final: 0.7387 (mt) REVERT: I 106 LEU cc_start: 0.8458 (tp) cc_final: 0.8155 (tp) REVERT: J 12 ASP cc_start: 0.7408 (p0) cc_final: 0.6965 (p0) REVERT: J 13 LEU cc_start: 0.8675 (pp) cc_final: 0.7851 (pp) REVERT: J 15 GLU cc_start: 0.7505 (mt-10) cc_final: 0.7263 (mt-10) REVERT: J 17 LYS cc_start: 0.8368 (mttm) cc_final: 0.8082 (mttm) REVERT: J 35 GLU cc_start: 0.6927 (mp0) cc_final: 0.6529 (mp0) REVERT: J 48 SER cc_start: 0.6505 (t) cc_final: 0.6037 (p) REVERT: J 101 ASP cc_start: 0.7668 (t0) cc_final: 0.7423 (t0) REVERT: J 107 ARG cc_start: 0.8108 (tpp-160) cc_final: 0.7552 (tpp-160) REVERT: J 108 ASN cc_start: 0.7595 (m110) cc_final: 0.7303 (m110) REVERT: K 12 ASP cc_start: 0.7342 (p0) cc_final: 0.7111 (p0) REVERT: K 18 LYS cc_start: 0.8219 (mtmt) cc_final: 0.7927 (mtmt) REVERT: K 23 ASN cc_start: 0.8272 (m110) cc_final: 0.7949 (m110) REVERT: K 42 ARG cc_start: 0.8075 (mtp-110) cc_final: 0.7679 (mtp85) REVERT: K 51 ASP cc_start: 0.7615 (m-30) cc_final: 0.7350 (m-30) REVERT: K 67 LYS cc_start: 0.8538 (tttt) cc_final: 0.8202 (ttmt) REVERT: K 115 LYS cc_start: 0.6492 (pttt) cc_final: 0.6225 (pttm) REVERT: L 18 LYS cc_start: 0.8271 (ttpt) cc_final: 0.8012 (ttpt) REVERT: L 23 ASN cc_start: 0.8509 (m-40) cc_final: 0.8143 (t0) REVERT: L 35 GLU cc_start: 0.7353 (mp0) cc_final: 0.7078 (mp0) REVERT: L 37 HIS cc_start: 0.7144 (m170) cc_final: 0.6439 (m-70) REVERT: L 67 LYS cc_start: 0.8225 (tttt) cc_final: 0.7673 (ttmt) REVERT: L 74 GLU cc_start: 0.6565 (mt-10) cc_final: 0.6252 (mt-10) REVERT: L 84 GLU cc_start: 0.6983 (tp30) cc_final: 0.6738 (tp30) REVERT: L 87 ARG cc_start: 0.7736 (tmt-80) cc_final: 0.7310 (ttp80) REVERT: L 99 ILE cc_start: 0.7585 (pt) cc_final: 0.7314 (mt) REVERT: L 101 ASP cc_start: 0.7618 (t0) cc_final: 0.6997 (m-30) REVERT: L 102 GLU cc_start: 0.7531 (mt-10) cc_final: 0.7276 (mp0) REVERT: L 104 LEU cc_start: 0.7918 (mt) cc_final: 0.7579 (mt) REVERT: L 105 LYS cc_start: 0.7858 (mmmt) cc_final: 0.7439 (mmmt) REVERT: L 107 ARG cc_start: 0.8306 (tpp-160) cc_final: 0.8071 (tpp-160) REVERT: M 13 LEU cc_start: 0.8569 (pp) cc_final: 0.7928 (pp) REVERT: M 15 GLU cc_start: 0.7438 (mt-10) cc_final: 0.7097 (mt-10) REVERT: M 17 LYS cc_start: 0.8582 (mttp) cc_final: 0.8206 (mttp) REVERT: M 18 LYS cc_start: 0.8240 (mtmt) cc_final: 0.7821 (mtmt) REVERT: M 67 LYS cc_start: 0.8138 (tttt) cc_final: 0.7631 (ttpt) REVERT: M 71 TYR cc_start: 0.7787 (m-10) cc_final: 0.7461 (m-10) REVERT: M 101 ASP cc_start: 0.7348 (m-30) cc_final: 0.6915 (m-30) REVERT: M 104 LEU cc_start: 0.8028 (mt) cc_final: 0.7754 (mt) REVERT: N 13 LEU cc_start: 0.8473 (pp) cc_final: 0.7294 (pp) REVERT: N 15 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7324 (mt-10) REVERT: N 17 LYS cc_start: 0.8385 (mttp) cc_final: 0.8019 (mttp) REVERT: N 29 CYS cc_start: 0.6480 (m) cc_final: 0.5432 (p) REVERT: N 48 SER cc_start: 0.6662 (t) cc_final: 0.6243 (t) REVERT: N 61 SER cc_start: 0.7462 (t) cc_final: 0.6456 (t) REVERT: N 62 ARG cc_start: 0.7256 (ttt180) cc_final: 0.7009 (ttt90) REVERT: N 71 TYR cc_start: 0.7653 (m-10) cc_final: 0.7181 (m-10) REVERT: N 84 GLU cc_start: 0.6626 (tp30) cc_final: 0.6339 (tp30) REVERT: N 88 ARG cc_start: 0.7131 (mtt-85) cc_final: 0.6829 (mtt-85) REVERT: N 107 ARG cc_start: 0.8118 (tpp-160) cc_final: 0.7860 (tpp-160) REVERT: N 108 ASN cc_start: 0.8363 (m110) cc_final: 0.8078 (t0) REVERT: O 48 SER cc_start: 0.6302 (t) cc_final: 0.5820 (t) REVERT: O 49 ARG cc_start: 0.6532 (ttp-170) cc_final: 0.6190 (ttp-170) REVERT: O 53 GLU cc_start: 0.7317 (mm-30) cc_final: 0.6825 (mm-30) REVERT: O 67 LYS cc_start: 0.7700 (tttt) cc_final: 0.7086 (mtpp) REVERT: O 77 LYS cc_start: 0.7634 (ttmm) cc_final: 0.7415 (ttmm) REVERT: O 101 ASP cc_start: 0.7415 (t70) cc_final: 0.7185 (t70) REVERT: P 15 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7395 (mt-10) REVERT: P 42 ARG cc_start: 0.7939 (tpt90) cc_final: 0.7617 (tpt90) REVERT: P 48 SER cc_start: 0.6887 (t) cc_final: 0.6522 (t) REVERT: P 70 ASP cc_start: 0.6558 (t0) cc_final: 0.5831 (t0) REVERT: P 77 LYS cc_start: 0.7561 (tttt) cc_final: 0.7331 (ttmm) REVERT: P 80 ASP cc_start: 0.8309 (m-30) cc_final: 0.8105 (m-30) REVERT: P 101 ASP cc_start: 0.7895 (t0) cc_final: 0.7599 (t70) REVERT: P 107 ARG cc_start: 0.8027 (tpp-160) cc_final: 0.7666 (tpp-160) REVERT: Q 22 GLU cc_start: 0.7290 (tp30) cc_final: 0.6878 (tp30) REVERT: Q 24 LEU cc_start: 0.8074 (tp) cc_final: 0.7725 (tp) REVERT: Q 64 ARG cc_start: 0.7551 (mtt180) cc_final: 0.7294 (mtm180) REVERT: Q 67 LYS cc_start: 0.7928 (tttt) cc_final: 0.7310 (mtpp) REVERT: Q 82 LEU cc_start: 0.7432 (mm) cc_final: 0.7209 (mm) REVERT: Q 101 ASP cc_start: 0.7975 (t70) cc_final: 0.7766 (t0) REVERT: Q 102 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7686 (mm-30) REVERT: Q 107 ARG cc_start: 0.7964 (tpp-160) cc_final: 0.7334 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8086 (mt) cc_final: 0.7709 (mm) REVERT: R 22 GLU cc_start: 0.7716 (tp30) cc_final: 0.7318 (tp30) REVERT: R 42 ARG cc_start: 0.7857 (tmt-80) cc_final: 0.7656 (tpt-90) REVERT: R 67 LYS cc_start: 0.8251 (tttt) cc_final: 0.7566 (mtpp) REVERT: R 69 LEU cc_start: 0.7963 (mt) cc_final: 0.7736 (mp) REVERT: R 71 TYR cc_start: 0.7602 (m-80) cc_final: 0.7367 (m-80) REVERT: R 83 VAL cc_start: 0.7776 (t) cc_final: 0.7494 (t) REVERT: R 95 LEU cc_start: 0.6592 (tp) cc_final: 0.6137 (tp) REVERT: R 105 LYS cc_start: 0.7995 (mmmt) cc_final: 0.7614 (mmmt) REVERT: R 107 ARG cc_start: 0.7869 (tpp-160) cc_final: 0.7430 (tpp-160) REVERT: S 18 LYS cc_start: 0.8162 (tttp) cc_final: 0.7848 (ttmm) REVERT: S 29 CYS cc_start: 0.7095 (p) cc_final: 0.6559 (t) REVERT: S 67 LYS cc_start: 0.7699 (ttmt) cc_final: 0.7085 (ttmt) REVERT: S 105 LYS cc_start: 0.8337 (mmmt) cc_final: 0.8074 (mmmt) REVERT: S 108 ASN cc_start: 0.7958 (m-40) cc_final: 0.7421 (t0) REVERT: T 16 VAL cc_start: 0.8484 (m) cc_final: 0.8201 (p) REVERT: T 36 ARG cc_start: 0.7151 (ptt90) cc_final: 0.6331 (ptt90) REVERT: T 42 ARG cc_start: 0.7863 (tmt-80) cc_final: 0.7333 (tmt-80) REVERT: T 53 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6678 (mt-10) REVERT: T 64 ARG cc_start: 0.7411 (mtp180) cc_final: 0.6606 (mtm-85) REVERT: T 67 LYS cc_start: 0.8143 (tttt) cc_final: 0.7858 (ttmm) REVERT: T 107 ARG cc_start: 0.7696 (tpp-160) cc_final: 0.7021 (tpp-160) REVERT: T 110 LYS cc_start: 0.8846 (tttp) cc_final: 0.8304 (tttt) REVERT: T 112 GLU cc_start: 0.8024 (mm-30) cc_final: 0.7715 (mm-30) REVERT: U 15 GLU cc_start: 0.8084 (mp0) cc_final: 0.7461 (mp0) REVERT: U 18 LYS cc_start: 0.8325 (mtmt) cc_final: 0.7863 (mtmt) REVERT: U 24 LEU cc_start: 0.7836 (tp) cc_final: 0.7572 (tp) REVERT: U 25 ARG cc_start: 0.7369 (tpp80) cc_final: 0.6778 (tmm-80) REVERT: U 29 CYS cc_start: 0.8102 (p) cc_final: 0.7573 (t) REVERT: U 41 LEU cc_start: 0.8165 (mp) cc_final: 0.7880 (mp) REVERT: U 48 SER cc_start: 0.7271 (t) cc_final: 0.7001 (p) REVERT: U 101 ASP cc_start: 0.7722 (t0) cc_final: 0.7271 (t0) REVERT: U 105 LYS cc_start: 0.8287 (mmmt) cc_final: 0.7736 (mmmt) REVERT: U 107 ARG cc_start: 0.7808 (tpp-160) cc_final: 0.7045 (tpp-160) REVERT: U 110 LYS cc_start: 0.8750 (ttmt) cc_final: 0.8318 (ttmt) REVERT: V 10 GLU cc_start: 0.8019 (mt-10) cc_final: 0.7816 (mt-10) REVERT: V 24 LEU cc_start: 0.8008 (tp) cc_final: 0.7748 (tp) REVERT: V 36 ARG cc_start: 0.7257 (ptp90) cc_final: 0.6698 (ptp90) REVERT: V 42 ARG cc_start: 0.7916 (ttt-90) cc_final: 0.7658 (ttt90) REVERT: V 54 GLU cc_start: 0.7469 (tt0) cc_final: 0.7195 (tt0) REVERT: V 67 LYS cc_start: 0.8168 (ttmm) cc_final: 0.7895 (tttm) REVERT: V 77 LYS cc_start: 0.8162 (mtmm) cc_final: 0.7868 (mtpp) REVERT: V 89 GLU cc_start: 0.7031 (mp0) cc_final: 0.6546 (mp0) REVERT: V 104 LEU cc_start: 0.8552 (mt) cc_final: 0.8329 (mt) REVERT: V 107 ARG cc_start: 0.7857 (tpp-160) cc_final: 0.7190 (tpp-160) REVERT: V 110 LYS cc_start: 0.8617 (ptmt) cc_final: 0.8147 (ptmt) outliers start: 2 outliers final: 0 residues processed: 1643 average time/residue: 0.5125 time to fit residues: 1275.8878 Evaluate side-chains 1609 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1609 time to evaluate : 4.033 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 318 optimal weight: 0.8980 chunk 217 optimal weight: 2.9990 chunk 5 optimal weight: 5.9990 chunk 285 optimal weight: 0.6980 chunk 157 optimal weight: 3.9990 chunk 326 optimal weight: 2.9990 chunk 264 optimal weight: 0.7980 chunk 0 optimal weight: 30.0000 chunk 195 optimal weight: 5.9990 chunk 343 optimal weight: 3.9990 chunk 96 optimal weight: 20.0000 overall best weight: 1.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** o 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 31 ASN q 31 ASN ** q 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 37 HIS F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN H 37 HIS ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 HIS ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 37 HIS ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN P 37 HIS ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 37 HIS ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6595 moved from start: 0.5244 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 34804 Z= 0.203 Angle : 0.706 8.837 46618 Z= 0.378 Chirality : 0.045 0.211 5478 Planarity : 0.004 0.059 5962 Dihedral : 6.959 84.853 4642 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 16.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.98 % Favored : 92.02 % Rotamer: Outliers : 0.05 % Allowed : 2.37 % Favored : 97.57 % 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: -0.62 (0.14), residues: 4136 helix: 0.28 (0.10), residues: 2970 sheet: None (None), residues: 0 loop : -2.09 (0.19), residues: 1166 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP m 54 HIS 0.008 0.001 HIS L 37 PHE 0.031 0.003 PHE k 109 TYR 0.020 0.002 TYR S 27 ARG 0.016 0.001 ARG A 88 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1634 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1632 time to evaluate : 4.287 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 75 GLU cc_start: 0.6994 (mp0) cc_final: 0.6611 (mp0) REVERT: b 39 ARG cc_start: 0.8288 (mtt-85) cc_final: 0.7829 (mtt-85) REVERT: b 59 GLU cc_start: 0.7302 (mp0) cc_final: 0.6981 (mp0) REVERT: b 72 LEU cc_start: 0.6605 (tp) cc_final: 0.6393 (tp) REVERT: b 75 GLU cc_start: 0.6999 (mp0) cc_final: 0.6685 (mp0) REVERT: b 79 LEU cc_start: 0.7181 (mt) cc_final: 0.6933 (mt) REVERT: b 96 MET cc_start: 0.7872 (mtp) cc_final: 0.7449 (mtp) REVERT: b 113 MET cc_start: 0.6541 (mmm) cc_final: 0.5824 (mmm) REVERT: c 45 LEU cc_start: 0.8820 (mt) cc_final: 0.8546 (mt) REVERT: c 75 GLU cc_start: 0.6405 (mp0) cc_final: 0.5893 (mp0) REVERT: c 79 LEU cc_start: 0.7155 (mt) cc_final: 0.6856 (mt) REVERT: c 96 MET cc_start: 0.7581 (mtp) cc_final: 0.7318 (mtp) REVERT: d 75 GLU cc_start: 0.6915 (mp0) cc_final: 0.6487 (mp0) REVERT: d 96 MET cc_start: 0.7596 (mtp) cc_final: 0.7247 (mtp) REVERT: e 94 LYS cc_start: 0.7800 (mmtt) cc_final: 0.7448 (mmtt) REVERT: e 96 MET cc_start: 0.7130 (mtm) cc_final: 0.6824 (mtm) REVERT: e 113 MET cc_start: 0.7067 (mmm) cc_final: 0.6662 (mmm) REVERT: f 39 ARG cc_start: 0.7974 (mtt-85) cc_final: 0.7648 (mtt-85) REVERT: f 96 MET cc_start: 0.7631 (mtm) cc_final: 0.7209 (mtm) REVERT: f 113 MET cc_start: 0.7144 (mmm) cc_final: 0.6530 (mmm) REVERT: g 35 GLU cc_start: 0.7462 (tp30) cc_final: 0.7236 (tp30) REVERT: g 96 MET cc_start: 0.7098 (mtp) cc_final: 0.6810 (mtp) REVERT: g 105 GLU cc_start: 0.8273 (mt-10) cc_final: 0.7930 (mt-10) REVERT: h 35 GLU cc_start: 0.7729 (tp30) cc_final: 0.7301 (tp30) REVERT: i 35 GLU cc_start: 0.7565 (tp30) cc_final: 0.7277 (tp30) REVERT: i 96 MET cc_start: 0.7101 (mtm) cc_final: 0.6884 (mtm) REVERT: i 105 GLU cc_start: 0.8239 (mt-10) cc_final: 0.7935 (pt0) REVERT: i 110 LEU cc_start: 0.8345 (mt) cc_final: 0.8098 (mt) REVERT: j 75 GLU cc_start: 0.6705 (mp0) cc_final: 0.6423 (mp0) REVERT: j 92 LEU cc_start: 0.7710 (tp) cc_final: 0.7481 (tp) REVERT: j 94 LYS cc_start: 0.8069 (mmmt) cc_final: 0.7706 (mmmt) REVERT: j 110 LEU cc_start: 0.8514 (mt) cc_final: 0.8256 (mt) REVERT: k 40 ARG cc_start: 0.8311 (tpp80) cc_final: 0.7730 (tpp80) REVERT: k 75 GLU cc_start: 0.7219 (mp0) cc_final: 0.6556 (mp0) REVERT: k 98 GLU cc_start: 0.6910 (mp0) cc_final: 0.6701 (mp0) REVERT: l 37 LEU cc_start: 0.8366 (mt) cc_final: 0.8146 (mt) REVERT: l 40 ARG cc_start: 0.8082 (tpp80) cc_final: 0.7324 (tpp80) REVERT: m 72 LEU cc_start: 0.6809 (tp) cc_final: 0.6607 (tp) REVERT: m 75 GLU cc_start: 0.7245 (mp0) cc_final: 0.6782 (mp0) REVERT: m 94 LYS cc_start: 0.8189 (tptt) cc_final: 0.7875 (tptt) REVERT: n 35 GLU cc_start: 0.7138 (tp30) cc_final: 0.6651 (tp30) REVERT: n 113 MET cc_start: 0.8045 (tpt) cc_final: 0.7260 (tpt) REVERT: o 79 LEU cc_start: 0.7401 (mt) cc_final: 0.6935 (mt) REVERT: o 94 LYS cc_start: 0.7685 (mmtt) cc_final: 0.7471 (mmtt) REVERT: o 96 MET cc_start: 0.6179 (tpt) cc_final: 0.5931 (tpp) REVERT: o 113 MET cc_start: 0.8039 (tpt) cc_final: 0.7716 (tpt) REVERT: p 113 MET cc_start: 0.8577 (tpt) cc_final: 0.7987 (tpt) REVERT: q 94 LYS cc_start: 0.7695 (mmtt) cc_final: 0.7332 (mmtt) REVERT: r 94 LYS cc_start: 0.7734 (mmtt) cc_final: 0.7476 (mmtt) REVERT: r 113 MET cc_start: 0.7299 (mmm) cc_final: 0.7098 (mmm) REVERT: r 115 HIS cc_start: 0.7477 (m90) cc_final: 0.6978 (m90) REVERT: s 74 LEU cc_start: 0.8025 (mt) cc_final: 0.7786 (mt) REVERT: s 93 LEU cc_start: 0.8226 (mp) cc_final: 0.7879 (mp) REVERT: s 96 MET cc_start: 0.7557 (mtp) cc_final: 0.7064 (mtm) REVERT: s 113 MET cc_start: 0.7508 (mmm) cc_final: 0.6966 (mmm) REVERT: t 54 TRP cc_start: 0.8207 (p-90) cc_final: 0.7834 (p-90) REVERT: t 74 LEU cc_start: 0.8233 (mt) cc_final: 0.7978 (mt) REVERT: t 78 SER cc_start: 0.7706 (t) cc_final: 0.7156 (p) REVERT: t 113 MET cc_start: 0.8165 (tpt) cc_final: 0.7670 (tpt) REVERT: u 39 ARG cc_start: 0.7964 (mtt-85) cc_final: 0.7564 (mtt-85) REVERT: u 55 ARG cc_start: 0.6840 (mmm-85) cc_final: 0.6256 (mmm-85) REVERT: u 74 LEU cc_start: 0.7892 (mt) cc_final: 0.7682 (mt) REVERT: u 78 SER cc_start: 0.6689 (p) cc_final: 0.6479 (p) REVERT: u 96 MET cc_start: 0.7695 (mtp) cc_final: 0.7252 (ptp) REVERT: u 113 MET cc_start: 0.7269 (mmm) cc_final: 0.6412 (mmm) REVERT: v 39 ARG cc_start: 0.7368 (mtt180) cc_final: 0.7142 (mtt180) REVERT: v 79 LEU cc_start: 0.6891 (mt) cc_final: 0.6618 (mt) REVERT: v 113 MET cc_start: 0.7275 (mmm) cc_final: 0.6840 (mmm) REVERT: A 12 ASP cc_start: 0.7750 (p0) cc_final: 0.7548 (p0) REVERT: A 13 LEU cc_start: 0.7874 (pp) cc_final: 0.7552 (mp) REVERT: A 15 GLU cc_start: 0.7748 (mt-10) cc_final: 0.7363 (mt-10) REVERT: A 17 LYS cc_start: 0.8353 (mttt) cc_final: 0.8071 (mttm) REVERT: A 18 LYS cc_start: 0.8380 (ttmm) cc_final: 0.8132 (ttmm) REVERT: A 77 LYS cc_start: 0.7132 (mmmm) cc_final: 0.6740 (mmmm) REVERT: A 79 LEU cc_start: 0.7835 (mt) cc_final: 0.7520 (mt) REVERT: A 87 ARG cc_start: 0.7284 (ttp80) cc_final: 0.6856 (ttp80) REVERT: A 102 GLU cc_start: 0.6350 (tp30) cc_final: 0.5999 (tp30) REVERT: A 108 ASN cc_start: 0.8184 (m-40) cc_final: 0.7821 (m-40) REVERT: B 12 ASP cc_start: 0.7800 (p0) cc_final: 0.7283 (p0) REVERT: B 15 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7229 (mt-10) REVERT: B 22 GLU cc_start: 0.8000 (mm-30) cc_final: 0.7369 (mm-30) REVERT: B 28 LEU cc_start: 0.7383 (tp) cc_final: 0.7157 (tp) REVERT: B 29 CYS cc_start: 0.8219 (m) cc_final: 0.7308 (p) REVERT: B 42 ARG cc_start: 0.7677 (mtp-110) cc_final: 0.6976 (mmt180) REVERT: B 73 GLN cc_start: 0.7361 (mt0) cc_final: 0.7037 (mt0) REVERT: B 84 GLU cc_start: 0.6535 (tp30) cc_final: 0.5798 (tp30) REVERT: B 88 ARG cc_start: 0.6292 (mtt-85) cc_final: 0.5598 (mtt-85) REVERT: B 106 LEU cc_start: 0.8681 (tp) cc_final: 0.8395 (tp) REVERT: C 12 ASP cc_start: 0.8086 (p0) cc_final: 0.7885 (p0) REVERT: C 17 LYS cc_start: 0.8334 (mttp) cc_final: 0.8003 (mttp) REVERT: C 29 CYS cc_start: 0.8084 (m) cc_final: 0.7047 (p) REVERT: C 53 GLU cc_start: 0.7455 (mp0) cc_final: 0.6467 (mp0) REVERT: C 74 GLU cc_start: 0.7265 (mt-10) cc_final: 0.6829 (mt-10) REVERT: C 106 LEU cc_start: 0.8624 (tp) cc_final: 0.8103 (tp) REVERT: C 110 LYS cc_start: 0.8111 (ttmm) cc_final: 0.7563 (ttmm) REVERT: D 15 GLU cc_start: 0.7456 (mt-10) cc_final: 0.7204 (mt-10) REVERT: D 23 ASN cc_start: 0.8034 (m-40) cc_final: 0.7566 (m-40) REVERT: D 51 ASP cc_start: 0.7378 (m-30) cc_final: 0.6911 (m-30) REVERT: D 58 ARG cc_start: 0.7387 (ptp90) cc_final: 0.7056 (ptp-170) REVERT: D 67 LYS cc_start: 0.7638 (tppp) cc_final: 0.6964 (tppp) REVERT: D 70 ASP cc_start: 0.6051 (t0) cc_final: 0.5742 (t0) REVERT: D 77 LYS cc_start: 0.7004 (mmmm) cc_final: 0.6514 (mmmm) REVERT: D 104 LEU cc_start: 0.7812 (mt) cc_final: 0.7572 (mt) REVERT: D 105 LYS cc_start: 0.7562 (mmmt) cc_final: 0.6952 (mmmt) REVERT: D 107 ARG cc_start: 0.7740 (tpp-160) cc_final: 0.7296 (tpp-160) REVERT: D 108 ASN cc_start: 0.7875 (m-40) cc_final: 0.7391 (m-40) REVERT: E 15 GLU cc_start: 0.7677 (mt-10) cc_final: 0.7338 (mt-10) REVERT: E 16 VAL cc_start: 0.8507 (m) cc_final: 0.8237 (p) REVERT: E 22 GLU cc_start: 0.7356 (tp30) cc_final: 0.6587 (tp30) REVERT: E 23 ASN cc_start: 0.8029 (m-40) cc_final: 0.7713 (m110) REVERT: E 28 LEU cc_start: 0.8002 (tp) cc_final: 0.7697 (tp) REVERT: E 29 CYS cc_start: 0.7779 (m) cc_final: 0.7191 (p) REVERT: E 35 GLU cc_start: 0.6996 (pm20) cc_final: 0.6769 (pm20) REVERT: E 50 GLU cc_start: 0.7291 (mt-10) cc_final: 0.6862 (mt-10) REVERT: E 54 GLU cc_start: 0.7744 (tt0) cc_final: 0.7537 (tt0) REVERT: E 62 ARG cc_start: 0.7437 (ttm-80) cc_final: 0.6350 (ttm-80) REVERT: E 67 LYS cc_start: 0.7730 (ttmm) cc_final: 0.7456 (ttmm) REVERT: E 74 GLU cc_start: 0.6878 (mt-10) cc_final: 0.6651 (mt-10) REVERT: E 80 ASP cc_start: 0.7715 (m-30) cc_final: 0.7444 (m-30) REVERT: E 105 LYS cc_start: 0.7481 (mmmt) cc_final: 0.6625 (mmmt) REVERT: E 108 ASN cc_start: 0.7971 (m-40) cc_final: 0.6982 (m-40) REVERT: E 112 GLU cc_start: 0.7732 (mm-30) cc_final: 0.7477 (mm-30) REVERT: F 15 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7032 (mt-10) REVERT: F 18 LYS cc_start: 0.8399 (mtmt) cc_final: 0.7991 (mtmt) REVERT: F 22 GLU cc_start: 0.7393 (mm-30) cc_final: 0.6480 (mm-30) REVERT: F 38 PHE cc_start: 0.6477 (m-80) cc_final: 0.5967 (m-80) REVERT: F 84 GLU cc_start: 0.7168 (tp30) cc_final: 0.6772 (tp30) REVERT: F 105 LYS cc_start: 0.7939 (mmmt) cc_final: 0.7204 (mmmt) REVERT: F 107 ARG cc_start: 0.7773 (tpp-160) cc_final: 0.7141 (tpp-160) REVERT: F 111 LEU cc_start: 0.8580 (tt) cc_final: 0.8110 (tt) REVERT: G 16 VAL cc_start: 0.8912 (m) cc_final: 0.8679 (p) REVERT: G 29 CYS cc_start: 0.7577 (m) cc_final: 0.6529 (p) REVERT: G 35 GLU cc_start: 0.6768 (mp0) cc_final: 0.6564 (mp0) REVERT: G 37 HIS cc_start: 0.7410 (m170) cc_final: 0.7190 (m170) REVERT: G 42 ARG cc_start: 0.6893 (ttt-90) cc_final: 0.6521 (ttt180) REVERT: G 52 THR cc_start: 0.7500 (p) cc_final: 0.6939 (p) REVERT: G 53 GLU cc_start: 0.6769 (mp0) cc_final: 0.6285 (mp0) REVERT: G 58 ARG cc_start: 0.7405 (ptp-170) cc_final: 0.7176 (ptp-170) REVERT: G 84 GLU cc_start: 0.6897 (pp20) cc_final: 0.6513 (tm-30) REVERT: G 87 ARG cc_start: 0.6916 (ttt-90) cc_final: 0.6538 (ttt-90) REVERT: G 108 ASN cc_start: 0.7663 (m-40) cc_final: 0.7185 (m-40) REVERT: G 112 GLU cc_start: 0.7499 (mm-30) cc_final: 0.7171 (mm-30) REVERT: H 18 LYS cc_start: 0.8483 (ttmt) cc_final: 0.8278 (ttmm) REVERT: H 22 GLU cc_start: 0.7714 (tp30) cc_final: 0.7389 (tp30) REVERT: H 29 CYS cc_start: 0.7294 (m) cc_final: 0.6647 (p) REVERT: H 50 GLU cc_start: 0.6494 (tt0) cc_final: 0.6224 (tt0) REVERT: H 51 ASP cc_start: 0.7820 (m-30) cc_final: 0.7368 (m-30) REVERT: H 52 THR cc_start: 0.7563 (p) cc_final: 0.6815 (p) REVERT: H 53 GLU cc_start: 0.6762 (mp0) cc_final: 0.6132 (mp0) REVERT: H 58 ARG cc_start: 0.7509 (ptp-110) cc_final: 0.7137 (ptp90) REVERT: H 87 ARG cc_start: 0.7652 (tmt170) cc_final: 0.7262 (ttt90) REVERT: H 106 LEU cc_start: 0.7950 (tp) cc_final: 0.7671 (tp) REVERT: H 107 ARG cc_start: 0.7417 (tpp-160) cc_final: 0.7085 (tpp-160) REVERT: H 108 ASN cc_start: 0.7289 (m-40) cc_final: 0.6936 (m-40) REVERT: H 110 LYS cc_start: 0.8071 (ttmm) cc_final: 0.7673 (ttpt) REVERT: I 12 ASP cc_start: 0.6836 (p0) cc_final: 0.6280 (p0) REVERT: I 13 LEU cc_start: 0.7805 (pp) cc_final: 0.7463 (pp) REVERT: I 15 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7351 (mt-10) REVERT: I 22 GLU cc_start: 0.7888 (tp30) cc_final: 0.6993 (tp30) REVERT: I 36 ARG cc_start: 0.7179 (ptp90) cc_final: 0.6718 (ptp90) REVERT: I 74 GLU cc_start: 0.7288 (mp0) cc_final: 0.7032 (mp0) REVERT: I 79 LEU cc_start: 0.7750 (mt) cc_final: 0.7337 (mt) REVERT: I 106 LEU cc_start: 0.8474 (tp) cc_final: 0.8190 (tp) REVERT: J 12 ASP cc_start: 0.7471 (p0) cc_final: 0.7082 (p0) REVERT: J 13 LEU cc_start: 0.8700 (pp) cc_final: 0.8003 (pp) REVERT: J 15 GLU cc_start: 0.7491 (mt-10) cc_final: 0.7207 (mt-10) REVERT: J 17 LYS cc_start: 0.8446 (mttm) cc_final: 0.8139 (mttm) REVERT: J 29 CYS cc_start: 0.7736 (p) cc_final: 0.7514 (p) REVERT: J 35 GLU cc_start: 0.6837 (mp0) cc_final: 0.6466 (mp0) REVERT: J 87 ARG cc_start: 0.7447 (ttp80) cc_final: 0.7054 (tmm-80) REVERT: J 111 LEU cc_start: 0.7397 (mt) cc_final: 0.7192 (mt) REVERT: K 12 ASP cc_start: 0.7378 (p0) cc_final: 0.7082 (p0) REVERT: K 18 LYS cc_start: 0.8260 (mtmt) cc_final: 0.7883 (mtmt) REVERT: K 42 ARG cc_start: 0.7933 (mtp-110) cc_final: 0.7503 (mtp-110) REVERT: K 50 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7233 (mm-30) REVERT: K 67 LYS cc_start: 0.8518 (tttt) cc_final: 0.8224 (ttmt) REVERT: K 84 GLU cc_start: 0.6748 (tp30) cc_final: 0.6419 (tp30) REVERT: K 87 ARG cc_start: 0.7753 (ttp80) cc_final: 0.7196 (ttp80) REVERT: K 107 ARG cc_start: 0.7885 (tpp-160) cc_final: 0.7662 (tpp-160) REVERT: K 115 LYS cc_start: 0.6479 (pttt) cc_final: 0.6174 (pttm) REVERT: L 23 ASN cc_start: 0.8448 (m-40) cc_final: 0.8086 (t0) REVERT: L 53 GLU cc_start: 0.6971 (tp30) cc_final: 0.6750 (tp30) REVERT: L 62 ARG cc_start: 0.7860 (ttt180) cc_final: 0.7643 (ptm160) REVERT: L 67 LYS cc_start: 0.8163 (tttt) cc_final: 0.7580 (ttmt) REVERT: L 99 ILE cc_start: 0.7627 (pt) cc_final: 0.7400 (mt) REVERT: L 101 ASP cc_start: 0.7621 (t0) cc_final: 0.6999 (m-30) REVERT: L 102 GLU cc_start: 0.7477 (mt-10) cc_final: 0.7212 (mt-10) REVERT: L 104 LEU cc_start: 0.7890 (mt) cc_final: 0.7551 (mt) REVERT: L 105 LYS cc_start: 0.7909 (mmmt) cc_final: 0.7496 (mmmt) REVERT: L 110 LYS cc_start: 0.8811 (ttpt) cc_final: 0.8094 (ttpp) REVERT: L 112 GLU cc_start: 0.7378 (mm-30) cc_final: 0.7167 (mm-30) REVERT: M 13 LEU cc_start: 0.8441 (pp) cc_final: 0.7884 (pp) REVERT: M 15 GLU cc_start: 0.7388 (mt-10) cc_final: 0.7051 (mt-10) REVERT: M 17 LYS cc_start: 0.8580 (mttp) cc_final: 0.8240 (mttp) REVERT: M 18 LYS cc_start: 0.8328 (mtmt) cc_final: 0.7931 (mtmt) REVERT: M 42 ARG cc_start: 0.6942 (tmt-80) cc_final: 0.6610 (tpt170) REVERT: M 67 LYS cc_start: 0.8096 (tttt) cc_final: 0.7635 (ttpt) REVERT: M 71 TYR cc_start: 0.7751 (m-10) cc_final: 0.7495 (m-10) REVERT: M 101 ASP cc_start: 0.7483 (m-30) cc_final: 0.7138 (m-30) REVERT: M 104 LEU cc_start: 0.8015 (mt) cc_final: 0.7717 (mt) REVERT: N 13 LEU cc_start: 0.8450 (pp) cc_final: 0.7278 (pp) REVERT: N 17 LYS cc_start: 0.8367 (mttp) cc_final: 0.8063 (mttp) REVERT: N 29 CYS cc_start: 0.5890 (m) cc_final: 0.5472 (p) REVERT: N 48 SER cc_start: 0.6495 (t) cc_final: 0.6199 (t) REVERT: N 61 SER cc_start: 0.7854 (t) cc_final: 0.6467 (t) REVERT: N 67 LYS cc_start: 0.7737 (tttt) cc_final: 0.7514 (tttt) REVERT: N 71 TYR cc_start: 0.7506 (m-10) cc_final: 0.7032 (m-10) REVERT: N 88 ARG cc_start: 0.7058 (mtt-85) cc_final: 0.6797 (mtt-85) REVERT: N 101 ASP cc_start: 0.7512 (t70) cc_final: 0.7292 (t0) REVERT: O 50 GLU cc_start: 0.6711 (tt0) cc_final: 0.6027 (tt0) REVERT: O 52 THR cc_start: 0.7992 (p) cc_final: 0.7757 (p) REVERT: O 53 GLU cc_start: 0.7289 (mm-30) cc_final: 0.6684 (mm-30) REVERT: O 67 LYS cc_start: 0.7523 (tttt) cc_final: 0.7070 (mtpp) REVERT: O 107 ARG cc_start: 0.7457 (mmp-170) cc_final: 0.7186 (mmp-170) REVERT: P 50 GLU cc_start: 0.6351 (tt0) cc_final: 0.5818 (tt0) REVERT: P 61 SER cc_start: 0.8245 (p) cc_final: 0.7892 (p) REVERT: P 70 ASP cc_start: 0.6610 (t0) cc_final: 0.5970 (t0) REVERT: P 77 LYS cc_start: 0.7749 (tttt) cc_final: 0.7512 (ttmm) REVERT: P 95 LEU cc_start: 0.7341 (tp) cc_final: 0.6914 (tp) REVERT: P 101 ASP cc_start: 0.7910 (t0) cc_final: 0.7482 (t70) REVERT: P 107 ARG cc_start: 0.7963 (tpp-160) cc_final: 0.7516 (tpp-160) REVERT: P 108 ASN cc_start: 0.8183 (t0) cc_final: 0.7837 (t0) REVERT: Q 22 GLU cc_start: 0.7087 (tp30) cc_final: 0.6795 (tp30) REVERT: Q 24 LEU cc_start: 0.8130 (tp) cc_final: 0.7855 (tp) REVERT: Q 42 ARG cc_start: 0.8224 (ttt-90) cc_final: 0.7995 (ttt90) REVERT: Q 64 ARG cc_start: 0.7511 (mtt180) cc_final: 0.7301 (mtt180) REVERT: Q 67 LYS cc_start: 0.7804 (tttt) cc_final: 0.7126 (mtpp) REVERT: Q 82 LEU cc_start: 0.7491 (mm) cc_final: 0.7270 (mm) REVERT: Q 99 ILE cc_start: 0.7768 (pt) cc_final: 0.7555 (pt) REVERT: Q 101 ASP cc_start: 0.7986 (t70) cc_final: 0.7621 (t0) REVERT: Q 102 GLU cc_start: 0.7956 (mm-30) cc_final: 0.7650 (mm-30) REVERT: Q 107 ARG cc_start: 0.8024 (tpp-160) cc_final: 0.7577 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8089 (mt) cc_final: 0.7739 (mm) REVERT: R 17 LYS cc_start: 0.8611 (mttp) cc_final: 0.8239 (mttp) REVERT: R 22 GLU cc_start: 0.7708 (tp30) cc_final: 0.7288 (tp30) REVERT: R 24 LEU cc_start: 0.8260 (tp) cc_final: 0.7932 (tp) REVERT: R 32 ILE cc_start: 0.6917 (mm) cc_final: 0.6659 (mm) REVERT: R 67 LYS cc_start: 0.8213 (tttt) cc_final: 0.7576 (mtpp) REVERT: R 69 LEU cc_start: 0.7975 (mt) cc_final: 0.7740 (mp) REVERT: R 71 TYR cc_start: 0.7476 (m-80) cc_final: 0.7268 (m-80) REVERT: R 75 ASN cc_start: 0.7920 (t0) cc_final: 0.7719 (t0) REVERT: R 77 LYS cc_start: 0.8016 (mtmm) cc_final: 0.7815 (mtmm) REVERT: R 83 VAL cc_start: 0.7776 (t) cc_final: 0.7479 (t) REVERT: R 95 LEU cc_start: 0.6392 (tp) cc_final: 0.5968 (tp) REVERT: R 105 LYS cc_start: 0.7964 (mmmt) cc_final: 0.7554 (mmmt) REVERT: R 107 ARG cc_start: 0.7859 (tpp-160) cc_final: 0.7261 (tpp-160) REVERT: R 111 LEU cc_start: 0.7799 (mt) cc_final: 0.7497 (mt) REVERT: S 18 LYS cc_start: 0.8175 (tttp) cc_final: 0.7753 (ttmm) REVERT: S 22 GLU cc_start: 0.7850 (tp30) cc_final: 0.7403 (tp30) REVERT: S 29 CYS cc_start: 0.6710 (p) cc_final: 0.6418 (t) REVERT: S 36 ARG cc_start: 0.7051 (ptt90) cc_final: 0.6633 (ptt90) REVERT: S 37 HIS cc_start: 0.6854 (m-70) cc_final: 0.5855 (m-70) REVERT: S 67 LYS cc_start: 0.7709 (ttmt) cc_final: 0.7008 (ttmt) REVERT: S 105 LYS cc_start: 0.8328 (mmmt) cc_final: 0.8033 (mmmt) REVERT: S 108 ASN cc_start: 0.7947 (m-40) cc_final: 0.7434 (t0) REVERT: T 16 VAL cc_start: 0.8493 (m) cc_final: 0.8179 (p) REVERT: T 29 CYS cc_start: 0.7839 (p) cc_final: 0.7363 (t) REVERT: T 64 ARG cc_start: 0.7378 (mtp180) cc_final: 0.6616 (mtm-85) REVERT: T 67 LYS cc_start: 0.8065 (tttt) cc_final: 0.7731 (tttt) REVERT: T 105 LYS cc_start: 0.8259 (tppt) cc_final: 0.8028 (tppt) REVERT: T 107 ARG cc_start: 0.7722 (tpp-160) cc_final: 0.7040 (tpp-160) REVERT: T 110 LYS cc_start: 0.8855 (tttp) cc_final: 0.8198 (tttt) REVERT: T 112 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7682 (mm-30) REVERT: U 15 GLU cc_start: 0.8119 (mp0) cc_final: 0.7339 (mp0) REVERT: U 18 LYS cc_start: 0.8279 (mtmt) cc_final: 0.7896 (mtmt) REVERT: U 41 LEU cc_start: 0.8301 (mp) cc_final: 0.8003 (mp) REVERT: U 48 SER cc_start: 0.7184 (t) cc_final: 0.6942 (p) REVERT: U 101 ASP cc_start: 0.7694 (t0) cc_final: 0.7416 (t0) REVERT: U 102 GLU cc_start: 0.7330 (tp30) cc_final: 0.6812 (tp30) REVERT: U 105 LYS cc_start: 0.8254 (mmmt) cc_final: 0.7624 (mmmt) REVERT: U 107 ARG cc_start: 0.7677 (tpp-160) cc_final: 0.6940 (tpp-160) REVERT: U 110 LYS cc_start: 0.8740 (ttmt) cc_final: 0.8345 (ttmt) REVERT: V 13 LEU cc_start: 0.8314 (pp) cc_final: 0.8039 (pp) REVERT: V 28 LEU cc_start: 0.8287 (tp) cc_final: 0.7916 (tp) REVERT: V 36 ARG cc_start: 0.7341 (ptp90) cc_final: 0.6722 (ptp90) REVERT: V 42 ARG cc_start: 0.7837 (ttt-90) cc_final: 0.7528 (ttt90) REVERT: V 54 GLU cc_start: 0.7592 (tt0) cc_final: 0.7277 (tt0) REVERT: V 67 LYS cc_start: 0.8081 (ttmm) cc_final: 0.7387 (ttmt) REVERT: V 89 GLU cc_start: 0.6731 (mp0) cc_final: 0.6284 (mp0) REVERT: V 102 GLU cc_start: 0.7319 (tp30) cc_final: 0.7102 (tp30) REVERT: V 104 LEU cc_start: 0.8534 (mt) cc_final: 0.8245 (mt) REVERT: V 107 ARG cc_start: 0.7816 (tpp-160) cc_final: 0.7153 (tpp-160) REVERT: V 110 LYS cc_start: 0.8506 (ptmt) cc_final: 0.8141 (ptmt) REVERT: V 112 GLU cc_start: 0.7932 (mm-30) cc_final: 0.7727 (mm-30) outliers start: 2 outliers final: 0 residues processed: 1632 average time/residue: 0.5089 time to fit residues: 1258.8575 Evaluate side-chains 1598 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1598 time to evaluate : 4.431 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 128 optimal weight: 20.0000 chunk 344 optimal weight: 0.9980 chunk 75 optimal weight: 10.0000 chunk 224 optimal weight: 0.9980 chunk 94 optimal weight: 7.9990 chunk 383 optimal weight: 5.9990 chunk 318 optimal weight: 0.0010 chunk 177 optimal weight: 3.9990 chunk 31 optimal weight: 0.9990 chunk 126 optimal weight: 20.0000 chunk 201 optimal weight: 2.9990 overall best weight: 1.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** o 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 31 ASN q 31 ASN ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN G 113 HIS ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 23 ASN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 73 GLN ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN O 37 HIS ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 37 HIS ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6571 moved from start: 0.5585 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 34804 Z= 0.181 Angle : 0.701 11.717 46618 Z= 0.369 Chirality : 0.045 0.222 5478 Planarity : 0.004 0.093 5962 Dihedral : 6.731 85.543 4642 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 15.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.24 % Favored : 91.76 % Rotamer: Outliers : 0.05 % Allowed : 2.37 % Favored : 97.57 % 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: -0.46 (0.14), residues: 4136 helix: 0.39 (0.10), residues: 3036 sheet: None (None), residues: 0 loop : -2.14 (0.20), residues: 1100 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP i 54 HIS 0.009 0.001 HIS M 37 PHE 0.024 0.003 PHE S 94 TYR 0.023 0.002 TYR E 27 ARG 0.011 0.001 ARG A 88 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1626 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1624 time to evaluate : 4.238 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 75 GLU cc_start: 0.7019 (mp0) cc_final: 0.6674 (mp0) REVERT: b 39 ARG cc_start: 0.8315 (mtt-85) cc_final: 0.7843 (mtt-85) REVERT: b 59 GLU cc_start: 0.7318 (mp0) cc_final: 0.6987 (mp0) REVERT: b 75 GLU cc_start: 0.7002 (mp0) cc_final: 0.6673 (mp0) REVERT: b 79 LEU cc_start: 0.7183 (mt) cc_final: 0.6933 (mt) REVERT: b 85 GLU cc_start: 0.6267 (mm-30) cc_final: 0.6054 (mm-30) REVERT: b 96 MET cc_start: 0.8007 (mtp) cc_final: 0.7553 (mtp) REVERT: b 113 MET cc_start: 0.6601 (mmm) cc_final: 0.5869 (mmm) REVERT: c 45 LEU cc_start: 0.8840 (mt) cc_final: 0.8555 (mt) REVERT: c 75 GLU cc_start: 0.6403 (mp0) cc_final: 0.5858 (mp0) REVERT: c 79 LEU cc_start: 0.7183 (mt) cc_final: 0.6899 (mt) REVERT: c 96 MET cc_start: 0.7558 (mtp) cc_final: 0.7232 (mtp) REVERT: d 55 ARG cc_start: 0.7319 (mmm-85) cc_final: 0.6963 (mmm-85) REVERT: d 75 GLU cc_start: 0.6914 (mp0) cc_final: 0.6524 (mp0) REVERT: d 96 MET cc_start: 0.7593 (mtp) cc_final: 0.7316 (mtp) REVERT: e 75 GLU cc_start: 0.6922 (mp0) cc_final: 0.6563 (mp0) REVERT: e 82 LEU cc_start: 0.8486 (mm) cc_final: 0.8282 (mm) REVERT: e 94 LYS cc_start: 0.7860 (mmtt) cc_final: 0.7432 (mmtt) REVERT: e 96 MET cc_start: 0.7125 (mtm) cc_final: 0.6766 (mtm) REVERT: e 98 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7426 (mt-10) REVERT: e 113 MET cc_start: 0.7131 (mmm) cc_final: 0.6742 (mmm) REVERT: f 39 ARG cc_start: 0.7975 (mtt-85) cc_final: 0.7647 (mtt-85) REVERT: f 76 GLN cc_start: 0.6013 (mp10) cc_final: 0.5786 (mp10) REVERT: f 90 LEU cc_start: 0.7224 (tp) cc_final: 0.6951 (tp) REVERT: f 96 MET cc_start: 0.7679 (mtm) cc_final: 0.7284 (mtm) REVERT: f 113 MET cc_start: 0.7202 (mmm) cc_final: 0.6581 (mmm) REVERT: g 35 GLU cc_start: 0.7505 (tp30) cc_final: 0.7230 (tp30) REVERT: g 54 TRP cc_start: 0.7215 (p-90) cc_final: 0.7000 (p-90) REVERT: g 82 LEU cc_start: 0.8150 (mt) cc_final: 0.7943 (mt) REVERT: g 96 MET cc_start: 0.7066 (mtp) cc_final: 0.6808 (mtp) REVERT: g 105 GLU cc_start: 0.8259 (mt-10) cc_final: 0.7926 (mt-10) REVERT: h 35 GLU cc_start: 0.7788 (tp30) cc_final: 0.7314 (tp30) REVERT: i 35 GLU cc_start: 0.7638 (tp30) cc_final: 0.7344 (tp30) REVERT: i 44 LEU cc_start: 0.8313 (tp) cc_final: 0.8077 (tp) REVERT: i 90 LEU cc_start: 0.7398 (tp) cc_final: 0.7179 (tp) REVERT: i 94 LYS cc_start: 0.7941 (mmtm) cc_final: 0.7713 (mmtm) REVERT: i 96 MET cc_start: 0.7093 (mtm) cc_final: 0.6879 (mtm) REVERT: i 105 GLU cc_start: 0.8201 (mt-10) cc_final: 0.7941 (mt-10) REVERT: j 92 LEU cc_start: 0.7712 (tp) cc_final: 0.7450 (tp) REVERT: j 94 LYS cc_start: 0.8082 (mmmt) cc_final: 0.7716 (mmmt) REVERT: j 110 LEU cc_start: 0.8519 (mt) cc_final: 0.8224 (mt) REVERT: k 40 ARG cc_start: 0.8244 (tpp80) cc_final: 0.7678 (tpp80) REVERT: k 75 GLU cc_start: 0.7207 (mp0) cc_final: 0.6513 (mp0) REVERT: k 92 LEU cc_start: 0.7494 (tp) cc_final: 0.7217 (tp) REVERT: l 37 LEU cc_start: 0.8325 (mt) cc_final: 0.8096 (mt) REVERT: l 40 ARG cc_start: 0.8057 (tpp80) cc_final: 0.7280 (tpp80) REVERT: m 79 LEU cc_start: 0.7489 (mt) cc_final: 0.7172 (mt) REVERT: m 94 LYS cc_start: 0.8146 (tptt) cc_final: 0.7848 (tptt) REVERT: n 35 GLU cc_start: 0.7132 (tp30) cc_final: 0.6645 (tp30) REVERT: n 113 MET cc_start: 0.8080 (tpt) cc_final: 0.7275 (tpt) REVERT: o 82 LEU cc_start: 0.7447 (mt) cc_final: 0.7194 (mt) REVERT: o 113 MET cc_start: 0.8027 (tpt) cc_final: 0.7735 (tpt) REVERT: p 113 MET cc_start: 0.8541 (tpt) cc_final: 0.7992 (tpt) REVERT: q 82 LEU cc_start: 0.8104 (mt) cc_final: 0.7880 (mt) REVERT: q 94 LYS cc_start: 0.7669 (mmtt) cc_final: 0.7334 (mmtt) REVERT: r 76 GLN cc_start: 0.6411 (mp10) cc_final: 0.6008 (mp10) REVERT: r 94 LYS cc_start: 0.7727 (mmtt) cc_final: 0.7470 (mmtt) REVERT: r 115 HIS cc_start: 0.7457 (m90) cc_final: 0.6989 (m90) REVERT: s 93 LEU cc_start: 0.8259 (mp) cc_final: 0.7918 (mp) REVERT: s 96 MET cc_start: 0.7585 (mtp) cc_final: 0.7096 (mtm) REVERT: s 113 MET cc_start: 0.7553 (mmm) cc_final: 0.7034 (mmm) REVERT: t 45 LEU cc_start: 0.7912 (mt) cc_final: 0.7688 (mt) REVERT: t 54 TRP cc_start: 0.8221 (p-90) cc_final: 0.7913 (p-90) REVERT: t 74 LEU cc_start: 0.8060 (mt) cc_final: 0.7825 (mt) REVERT: t 78 SER cc_start: 0.7881 (t) cc_final: 0.7402 (p) REVERT: t 113 MET cc_start: 0.8158 (tpt) cc_final: 0.7706 (tpt) REVERT: u 39 ARG cc_start: 0.7950 (mtt-85) cc_final: 0.7516 (mtt-85) REVERT: u 55 ARG cc_start: 0.6716 (mmm-85) cc_final: 0.6156 (mmm-85) REVERT: u 74 LEU cc_start: 0.7883 (mt) cc_final: 0.7668 (mt) REVERT: u 78 SER cc_start: 0.6705 (p) cc_final: 0.6492 (p) REVERT: u 96 MET cc_start: 0.7889 (mtp) cc_final: 0.7409 (mtp) REVERT: u 113 MET cc_start: 0.7346 (mmm) cc_final: 0.6493 (mmm) REVERT: v 39 ARG cc_start: 0.7339 (mtt180) cc_final: 0.7104 (mtt180) REVERT: v 79 LEU cc_start: 0.6719 (mt) cc_final: 0.6476 (mt) REVERT: v 113 MET cc_start: 0.7282 (mmm) cc_final: 0.6748 (mmm) REVERT: A 13 LEU cc_start: 0.7827 (pp) cc_final: 0.7524 (mp) REVERT: A 15 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7314 (mt-10) REVERT: A 17 LYS cc_start: 0.8391 (mttt) cc_final: 0.8109 (mttm) REVERT: A 18 LYS cc_start: 0.8430 (ttmm) cc_final: 0.8179 (ttmm) REVERT: A 23 ASN cc_start: 0.7828 (m-40) cc_final: 0.7540 (m-40) REVERT: A 68 LEU cc_start: 0.8185 (tp) cc_final: 0.7762 (tp) REVERT: A 74 GLU cc_start: 0.7197 (mp0) cc_final: 0.6467 (mp0) REVERT: A 77 LYS cc_start: 0.7019 (mmmm) cc_final: 0.6410 (ttmm) REVERT: A 102 GLU cc_start: 0.6376 (tp30) cc_final: 0.6119 (tp30) REVERT: A 108 ASN cc_start: 0.8117 (m-40) cc_final: 0.7726 (m-40) REVERT: B 12 ASP cc_start: 0.7674 (p0) cc_final: 0.7145 (p0) REVERT: B 15 GLU cc_start: 0.7521 (mt-10) cc_final: 0.7212 (mt-10) REVERT: B 22 GLU cc_start: 0.7890 (mm-30) cc_final: 0.7395 (mm-30) REVERT: B 29 CYS cc_start: 0.8183 (m) cc_final: 0.7411 (p) REVERT: B 73 GLN cc_start: 0.7295 (mt0) cc_final: 0.6928 (mt0) REVERT: B 74 GLU cc_start: 0.7314 (mt-10) cc_final: 0.6985 (mp0) REVERT: B 84 GLU cc_start: 0.6500 (tp30) cc_final: 0.5672 (tp30) REVERT: B 88 ARG cc_start: 0.6315 (mtt-85) cc_final: 0.5694 (mtt-85) REVERT: B 106 LEU cc_start: 0.8716 (tp) cc_final: 0.8438 (tp) REVERT: C 12 ASP cc_start: 0.8171 (p0) cc_final: 0.7918 (p0) REVERT: C 13 LEU cc_start: 0.8312 (mp) cc_final: 0.7949 (mp) REVERT: C 17 LYS cc_start: 0.8402 (mttp) cc_final: 0.8185 (mttp) REVERT: C 29 CYS cc_start: 0.7856 (m) cc_final: 0.7592 (m) REVERT: C 35 GLU cc_start: 0.6705 (mp0) cc_final: 0.6053 (mp0) REVERT: C 42 ARG cc_start: 0.7312 (mtp-110) cc_final: 0.7001 (mpt180) REVERT: C 53 GLU cc_start: 0.7442 (mp0) cc_final: 0.6631 (mp0) REVERT: C 74 GLU cc_start: 0.7224 (mt-10) cc_final: 0.6789 (mt-10) REVERT: C 106 LEU cc_start: 0.8522 (tp) cc_final: 0.8241 (tp) REVERT: C 110 LYS cc_start: 0.8205 (ttmm) cc_final: 0.7929 (ttpt) REVERT: D 15 GLU cc_start: 0.7420 (mt-10) cc_final: 0.7178 (mt-10) REVERT: D 23 ASN cc_start: 0.7988 (m-40) cc_final: 0.7596 (m-40) REVERT: D 35 GLU cc_start: 0.6740 (mp0) cc_final: 0.6430 (mp0) REVERT: D 58 ARG cc_start: 0.7259 (ptp90) cc_final: 0.7052 (ptp-170) REVERT: D 67 LYS cc_start: 0.7588 (tppp) cc_final: 0.7097 (tppp) REVERT: D 70 ASP cc_start: 0.5979 (t0) cc_final: 0.5725 (t0) REVERT: D 74 GLU cc_start: 0.6972 (mt-10) cc_final: 0.6709 (mt-10) REVERT: D 77 LYS cc_start: 0.6880 (mmmm) cc_final: 0.6460 (mmmm) REVERT: D 104 LEU cc_start: 0.7858 (mt) cc_final: 0.7510 (mt) REVERT: D 105 LYS cc_start: 0.7613 (mmmt) cc_final: 0.6937 (mmmt) REVERT: D 107 ARG cc_start: 0.7673 (tpp-160) cc_final: 0.7423 (tpp-160) REVERT: D 108 ASN cc_start: 0.7736 (m-40) cc_final: 0.7121 (m-40) REVERT: E 15 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7361 (mt-10) REVERT: E 16 VAL cc_start: 0.8545 (m) cc_final: 0.8246 (p) REVERT: E 22 GLU cc_start: 0.7455 (tp30) cc_final: 0.6738 (tp30) REVERT: E 23 ASN cc_start: 0.7979 (m-40) cc_final: 0.7708 (m-40) REVERT: E 28 LEU cc_start: 0.7973 (tp) cc_final: 0.7658 (tp) REVERT: E 29 CYS cc_start: 0.7848 (m) cc_final: 0.7126 (p) REVERT: E 62 ARG cc_start: 0.7466 (ttm-80) cc_final: 0.6553 (ttm-80) REVERT: E 67 LYS cc_start: 0.7807 (ttmm) cc_final: 0.7577 (ttmm) REVERT: E 70 ASP cc_start: 0.6845 (t0) cc_final: 0.6604 (t70) REVERT: E 74 GLU cc_start: 0.6703 (mt-10) cc_final: 0.6499 (mt-10) REVERT: E 105 LYS cc_start: 0.7472 (mmmt) cc_final: 0.6838 (mmmt) REVERT: E 107 ARG cc_start: 0.7609 (tpm170) cc_final: 0.7160 (tpm170) REVERT: E 112 GLU cc_start: 0.7691 (mm-30) cc_final: 0.7427 (mm-30) REVERT: F 18 LYS cc_start: 0.8332 (mtmt) cc_final: 0.8047 (mtmt) REVERT: F 22 GLU cc_start: 0.7305 (mm-30) cc_final: 0.6398 (mm-30) REVERT: F 38 PHE cc_start: 0.6391 (m-80) cc_final: 0.5971 (m-80) REVERT: F 53 GLU cc_start: 0.7013 (mp0) cc_final: 0.6525 (mp0) REVERT: F 84 GLU cc_start: 0.7200 (tp30) cc_final: 0.6833 (tp30) REVERT: F 105 LYS cc_start: 0.7829 (mmmt) cc_final: 0.7130 (mmmt) REVERT: F 107 ARG cc_start: 0.7772 (tpp-160) cc_final: 0.7188 (tpp-160) REVERT: F 111 LEU cc_start: 0.8472 (tt) cc_final: 0.8030 (tt) REVERT: G 16 VAL cc_start: 0.8781 (m) cc_final: 0.8577 (p) REVERT: G 29 CYS cc_start: 0.7395 (m) cc_final: 0.6774 (m) REVERT: G 32 ILE cc_start: 0.6437 (mt) cc_final: 0.6148 (mt) REVERT: G 37 HIS cc_start: 0.7610 (m170) cc_final: 0.7129 (m170) REVERT: G 51 ASP cc_start: 0.7481 (m-30) cc_final: 0.7100 (m-30) REVERT: G 84 GLU cc_start: 0.6888 (pp20) cc_final: 0.5917 (tm-30) REVERT: G 88 ARG cc_start: 0.6642 (mpt180) cc_final: 0.5628 (mpt180) REVERT: G 107 ARG cc_start: 0.7459 (tpp-160) cc_final: 0.7215 (tpp-160) REVERT: G 108 ASN cc_start: 0.7629 (m-40) cc_final: 0.7083 (m-40) REVERT: G 112 GLU cc_start: 0.7505 (mm-30) cc_final: 0.7178 (mm-30) REVERT: H 29 CYS cc_start: 0.6915 (m) cc_final: 0.6410 (p) REVERT: H 51 ASP cc_start: 0.7779 (m-30) cc_final: 0.7541 (m-30) REVERT: H 54 GLU cc_start: 0.7346 (tt0) cc_final: 0.7135 (tt0) REVERT: H 58 ARG cc_start: 0.7279 (ptp-110) cc_final: 0.6886 (ptp90) REVERT: H 83 VAL cc_start: 0.7730 (t) cc_final: 0.7230 (p) REVERT: H 106 LEU cc_start: 0.7936 (tp) cc_final: 0.7707 (tp) REVERT: H 107 ARG cc_start: 0.7402 (tpp-160) cc_final: 0.7079 (tpp-160) REVERT: H 108 ASN cc_start: 0.7242 (m-40) cc_final: 0.6889 (m-40) REVERT: H 110 LYS cc_start: 0.8004 (ttmm) cc_final: 0.7627 (ttpt) REVERT: I 12 ASP cc_start: 0.6810 (p0) cc_final: 0.6169 (p0) REVERT: I 13 LEU cc_start: 0.7770 (pp) cc_final: 0.7440 (pp) REVERT: I 15 GLU cc_start: 0.7684 (mt-10) cc_final: 0.7357 (mt-10) REVERT: I 22 GLU cc_start: 0.7826 (tp30) cc_final: 0.6963 (tp30) REVERT: I 37 HIS cc_start: 0.6386 (m-70) cc_final: 0.6018 (m170) REVERT: I 74 GLU cc_start: 0.7325 (mp0) cc_final: 0.7002 (mp0) REVERT: I 79 LEU cc_start: 0.7785 (mt) cc_final: 0.7407 (mt) REVERT: I 87 ARG cc_start: 0.7248 (ttp80) cc_final: 0.6924 (tmm-80) REVERT: I 88 ARG cc_start: 0.6285 (mtp180) cc_final: 0.5918 (mtt180) REVERT: I 106 LEU cc_start: 0.8426 (tp) cc_final: 0.8138 (tp) REVERT: I 111 LEU cc_start: 0.7589 (mt) cc_final: 0.7307 (mt) REVERT: J 12 ASP cc_start: 0.7477 (p0) cc_final: 0.7083 (p0) REVERT: J 13 LEU cc_start: 0.8653 (pp) cc_final: 0.7953 (pp) REVERT: J 15 GLU cc_start: 0.7453 (mt-10) cc_final: 0.7251 (mt-10) REVERT: J 17 LYS cc_start: 0.8440 (mttm) cc_final: 0.7983 (mttm) REVERT: J 48 SER cc_start: 0.6278 (t) cc_final: 0.5856 (p) REVERT: J 108 ASN cc_start: 0.7354 (m110) cc_final: 0.7096 (m110) REVERT: K 12 ASP cc_start: 0.7484 (p0) cc_final: 0.7079 (p0) REVERT: K 18 LYS cc_start: 0.8263 (mtmt) cc_final: 0.7853 (mtmt) REVERT: K 23 ASN cc_start: 0.8252 (m110) cc_final: 0.7860 (t0) REVERT: K 29 CYS cc_start: 0.7241 (m) cc_final: 0.7025 (m) REVERT: K 42 ARG cc_start: 0.7840 (mtp-110) cc_final: 0.7564 (mtp-110) REVERT: K 67 LYS cc_start: 0.8534 (tttt) cc_final: 0.8256 (ttmt) REVERT: K 87 ARG cc_start: 0.7759 (ttp80) cc_final: 0.7174 (ttp80) REVERT: K 107 ARG cc_start: 0.8016 (tpp-160) cc_final: 0.7581 (tpp-160) REVERT: K 111 LEU cc_start: 0.7368 (mt) cc_final: 0.6614 (mt) REVERT: K 115 LYS cc_start: 0.6425 (pttt) cc_final: 0.6208 (pttm) REVERT: L 23 ASN cc_start: 0.8486 (m-40) cc_final: 0.8096 (t0) REVERT: L 53 GLU cc_start: 0.6915 (tp30) cc_final: 0.6683 (tp30) REVERT: L 67 LYS cc_start: 0.8090 (tttt) cc_final: 0.7407 (mttt) REVERT: L 87 ARG cc_start: 0.7669 (tmt-80) cc_final: 0.7454 (tmt-80) REVERT: L 99 ILE cc_start: 0.7693 (pt) cc_final: 0.7471 (mt) REVERT: L 101 ASP cc_start: 0.7523 (t0) cc_final: 0.6782 (m-30) REVERT: L 102 GLU cc_start: 0.7604 (mt-10) cc_final: 0.7335 (mt-10) REVERT: L 104 LEU cc_start: 0.7933 (mt) cc_final: 0.7544 (mt) REVERT: L 107 ARG cc_start: 0.8029 (mmp-170) cc_final: 0.7785 (mmp-170) REVERT: L 110 LYS cc_start: 0.8542 (ttpt) cc_final: 0.7933 (ttpt) REVERT: L 112 GLU cc_start: 0.7440 (mm-30) cc_final: 0.7175 (mm-30) REVERT: M 13 LEU cc_start: 0.8455 (pp) cc_final: 0.7693 (mm) REVERT: M 15 GLU cc_start: 0.7347 (mt-10) cc_final: 0.7054 (mt-10) REVERT: M 17 LYS cc_start: 0.8582 (mttp) cc_final: 0.8285 (mttp) REVERT: M 18 LYS cc_start: 0.8352 (mtmt) cc_final: 0.7932 (mtmt) REVERT: M 67 LYS cc_start: 0.8109 (tttt) cc_final: 0.7579 (ttpt) REVERT: M 101 ASP cc_start: 0.7552 (m-30) cc_final: 0.7188 (m-30) REVERT: M 104 LEU cc_start: 0.8008 (mt) cc_final: 0.7701 (mt) REVERT: N 13 LEU cc_start: 0.8456 (pp) cc_final: 0.7365 (pp) REVERT: N 17 LYS cc_start: 0.8348 (mttp) cc_final: 0.8075 (mttp) REVERT: N 24 LEU cc_start: 0.8573 (mp) cc_final: 0.8258 (mt) REVERT: N 41 LEU cc_start: 0.7499 (mp) cc_final: 0.7175 (mp) REVERT: N 42 ARG cc_start: 0.7520 (ttp-170) cc_final: 0.6859 (ttp80) REVERT: N 48 SER cc_start: 0.6516 (t) cc_final: 0.6205 (t) REVERT: N 67 LYS cc_start: 0.7720 (tttt) cc_final: 0.7342 (tttt) REVERT: N 71 TYR cc_start: 0.7430 (m-10) cc_final: 0.6870 (m-10) REVERT: N 88 ARG cc_start: 0.7033 (mtt-85) cc_final: 0.6781 (mtt-85) REVERT: N 101 ASP cc_start: 0.7395 (t70) cc_final: 0.7180 (t0) REVERT: N 107 ARG cc_start: 0.8139 (tpp-160) cc_final: 0.6739 (tpp-160) REVERT: N 111 LEU cc_start: 0.8099 (mt) cc_final: 0.7418 (mt) REVERT: O 17 LYS cc_start: 0.8343 (mmtm) cc_final: 0.8027 (mmtm) REVERT: O 50 GLU cc_start: 0.6701 (tt0) cc_final: 0.6411 (tt0) REVERT: O 52 THR cc_start: 0.8018 (p) cc_final: 0.7792 (p) REVERT: O 53 GLU cc_start: 0.7238 (mm-30) cc_final: 0.6653 (mm-30) REVERT: O 67 LYS cc_start: 0.7596 (tttt) cc_final: 0.7071 (mtpp) REVERT: O 101 ASP cc_start: 0.7312 (t70) cc_final: 0.7046 (t70) REVERT: O 107 ARG cc_start: 0.7533 (mmp-170) cc_final: 0.7225 (mmp-170) REVERT: P 15 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7399 (mt-10) REVERT: P 42 ARG cc_start: 0.8016 (tpt90) cc_final: 0.7644 (tpt90) REVERT: P 48 SER cc_start: 0.6725 (t) cc_final: 0.5919 (t) REVERT: P 51 ASP cc_start: 0.7366 (m-30) cc_final: 0.7044 (m-30) REVERT: P 70 ASP cc_start: 0.6516 (t0) cc_final: 0.5950 (t0) REVERT: P 77 LYS cc_start: 0.7730 (tttt) cc_final: 0.7491 (ttmm) REVERT: P 107 ARG cc_start: 0.8009 (tpp-160) cc_final: 0.7510 (tpp-160) REVERT: P 108 ASN cc_start: 0.8157 (t0) cc_final: 0.7733 (t0) REVERT: Q 22 GLU cc_start: 0.7076 (tp30) cc_final: 0.6808 (tp30) REVERT: Q 64 ARG cc_start: 0.7448 (mtt180) cc_final: 0.7237 (mtt180) REVERT: Q 82 LEU cc_start: 0.7375 (mm) cc_final: 0.7158 (mm) REVERT: Q 99 ILE cc_start: 0.7854 (pt) cc_final: 0.7610 (pt) REVERT: Q 101 ASP cc_start: 0.8026 (t70) cc_final: 0.7688 (t0) REVERT: Q 102 GLU cc_start: 0.7925 (mm-30) cc_final: 0.7620 (mm-30) REVERT: Q 106 LEU cc_start: 0.8242 (tp) cc_final: 0.8014 (tp) REVERT: Q 107 ARG cc_start: 0.8058 (tpp-160) cc_final: 0.7470 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8059 (mt) cc_final: 0.7403 (mm) REVERT: R 16 VAL cc_start: 0.8534 (m) cc_final: 0.8217 (p) REVERT: R 22 GLU cc_start: 0.7644 (tp30) cc_final: 0.7256 (tp30) REVERT: R 24 LEU cc_start: 0.8155 (tp) cc_final: 0.7904 (tp) REVERT: R 61 SER cc_start: 0.7884 (p) cc_final: 0.7252 (m) REVERT: R 67 LYS cc_start: 0.8153 (tttt) cc_final: 0.7472 (mtpp) REVERT: R 71 TYR cc_start: 0.7436 (m-80) cc_final: 0.7231 (m-80) REVERT: R 95 LEU cc_start: 0.6464 (tp) cc_final: 0.6134 (tp) REVERT: R 105 LYS cc_start: 0.8017 (mmmt) cc_final: 0.7683 (mmmt) REVERT: R 107 ARG cc_start: 0.7832 (tpp-160) cc_final: 0.7539 (tpp-160) REVERT: S 18 LYS cc_start: 0.8142 (tttp) cc_final: 0.7877 (tttp) REVERT: S 22 GLU cc_start: 0.7829 (tp30) cc_final: 0.7358 (tp30) REVERT: S 29 CYS cc_start: 0.6701 (p) cc_final: 0.6415 (t) REVERT: S 36 ARG cc_start: 0.7029 (ptt90) cc_final: 0.6564 (ptt90) REVERT: S 105 LYS cc_start: 0.8345 (mmmt) cc_final: 0.8043 (mmmt) REVERT: T 16 VAL cc_start: 0.8503 (m) cc_final: 0.8180 (p) REVERT: T 29 CYS cc_start: 0.7694 (p) cc_final: 0.7214 (t) REVERT: T 53 GLU cc_start: 0.7251 (mt-10) cc_final: 0.6969 (mt-10) REVERT: T 64 ARG cc_start: 0.7337 (mtp180) cc_final: 0.6734 (mtm-85) REVERT: T 67 LYS cc_start: 0.8024 (tttt) cc_final: 0.7697 (ttmm) REVERT: T 104 LEU cc_start: 0.8433 (mt) cc_final: 0.8224 (mt) REVERT: T 105 LYS cc_start: 0.8236 (tppt) cc_final: 0.8009 (tppt) REVERT: T 107 ARG cc_start: 0.7597 (tpp-160) cc_final: 0.7051 (tpp-160) REVERT: T 110 LYS cc_start: 0.8849 (tttp) cc_final: 0.8135 (tttt) REVERT: T 112 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7628 (mm-30) REVERT: U 15 GLU cc_start: 0.8094 (mp0) cc_final: 0.7512 (mp0) REVERT: U 18 LYS cc_start: 0.8227 (mtmt) cc_final: 0.7852 (mtmt) REVERT: U 25 ARG cc_start: 0.7402 (tpt-90) cc_final: 0.6798 (tmm160) REVERT: U 41 LEU cc_start: 0.8201 (mp) cc_final: 0.7886 (mp) REVERT: U 48 SER cc_start: 0.7207 (t) cc_final: 0.6926 (p) REVERT: U 101 ASP cc_start: 0.7720 (t0) cc_final: 0.7332 (t0) REVERT: U 105 LYS cc_start: 0.8220 (mmmt) cc_final: 0.7728 (mmmt) REVERT: U 107 ARG cc_start: 0.7688 (tpp-160) cc_final: 0.6929 (tpp-160) REVERT: U 110 LYS cc_start: 0.8753 (ttmt) cc_final: 0.8307 (ttmt) REVERT: V 13 LEU cc_start: 0.8268 (pp) cc_final: 0.8054 (pp) REVERT: V 36 ARG cc_start: 0.7363 (ptp90) cc_final: 0.6796 (ptp90) REVERT: V 42 ARG cc_start: 0.7809 (ttt-90) cc_final: 0.7434 (ttt90) REVERT: V 67 LYS cc_start: 0.8018 (ttmm) cc_final: 0.7273 (ttmt) REVERT: V 77 LYS cc_start: 0.8206 (mtmm) cc_final: 0.7804 (mtpp) REVERT: V 89 GLU cc_start: 0.6515 (mp0) cc_final: 0.6098 (mp0) REVERT: V 102 GLU cc_start: 0.7305 (tp30) cc_final: 0.7076 (tp30) REVERT: V 107 ARG cc_start: 0.7787 (tpp-160) cc_final: 0.7211 (tpp-160) REVERT: V 110 LYS cc_start: 0.8598 (ptmt) cc_final: 0.8301 (ptmt) outliers start: 2 outliers final: 0 residues processed: 1624 average time/residue: 0.5097 time to fit residues: 1253.9682 Evaluate side-chains 1591 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1591 time to evaluate : 4.395 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 369 optimal weight: 3.9990 chunk 43 optimal weight: 9.9990 chunk 218 optimal weight: 0.9980 chunk 279 optimal weight: 0.9980 chunk 216 optimal weight: 0.8980 chunk 322 optimal weight: 0.5980 chunk 213 optimal weight: 3.9990 chunk 381 optimal weight: 5.9990 chunk 238 optimal weight: 1.9990 chunk 232 optimal weight: 2.9990 chunk 176 optimal weight: 0.3980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: p 31 ASN ** q 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 23 ASN ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 75 ASN ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 HIS ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN O 73 GLN P 37 HIS ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 37 HIS ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6538 moved from start: 0.5827 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 34804 Z= 0.162 Angle : 0.684 9.294 46618 Z= 0.358 Chirality : 0.043 0.226 5478 Planarity : 0.004 0.092 5962 Dihedral : 6.559 87.684 4642 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 14.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.91 % Favored : 92.09 % Rotamer: Outliers : 0.05 % Allowed : 1.79 % Favored : 98.16 % 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: -0.37 (0.14), residues: 4136 helix: 0.42 (0.10), residues: 3058 sheet: None (None), residues: 0 loop : -2.05 (0.20), residues: 1078 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP m 54 HIS 0.007 0.001 HIS M 37 PHE 0.029 0.002 PHE k 109 TYR 0.022 0.002 TYR E 27 ARG 0.009 0.000 ARG H 64 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1618 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1616 time to evaluate : 3.287 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 113 MET cc_start: 0.7234 (mmm) cc_final: 0.6945 (mmm) REVERT: b 39 ARG cc_start: 0.8308 (mtt-85) cc_final: 0.7837 (mtt-85) REVERT: b 75 GLU cc_start: 0.7004 (mp0) cc_final: 0.6696 (mp0) REVERT: b 79 LEU cc_start: 0.7066 (mt) cc_final: 0.6839 (mt) REVERT: b 85 GLU cc_start: 0.6278 (mm-30) cc_final: 0.6050 (mm-30) REVERT: b 96 MET cc_start: 0.7894 (mtp) cc_final: 0.7557 (mtp) REVERT: c 45 LEU cc_start: 0.8857 (mt) cc_final: 0.8603 (mt) REVERT: c 75 GLU cc_start: 0.6375 (mp0) cc_final: 0.5750 (mp0) REVERT: c 79 LEU cc_start: 0.7235 (mt) cc_final: 0.6941 (mt) REVERT: c 96 MET cc_start: 0.7606 (mtp) cc_final: 0.7250 (mtp) REVERT: d 55 ARG cc_start: 0.7311 (mmm-85) cc_final: 0.7006 (mmm-85) REVERT: d 75 GLU cc_start: 0.6878 (mp0) cc_final: 0.6478 (mp0) REVERT: d 96 MET cc_start: 0.7516 (mtp) cc_final: 0.7262 (mtp) REVERT: e 94 LYS cc_start: 0.7818 (mmtt) cc_final: 0.7433 (mmtt) REVERT: e 96 MET cc_start: 0.7155 (mtm) cc_final: 0.6822 (mtm) REVERT: e 98 GLU cc_start: 0.7775 (mt-10) cc_final: 0.7483 (mt-10) REVERT: e 113 MET cc_start: 0.7211 (mmm) cc_final: 0.6667 (mmm) REVERT: f 39 ARG cc_start: 0.7959 (mtt-85) cc_final: 0.7644 (mtt-85) REVERT: f 96 MET cc_start: 0.7734 (mtm) cc_final: 0.7356 (mtm) REVERT: f 113 MET cc_start: 0.7247 (mmm) cc_final: 0.6616 (mmm) REVERT: g 35 GLU cc_start: 0.7499 (tp30) cc_final: 0.7223 (tp30) REVERT: g 54 TRP cc_start: 0.7175 (p-90) cc_final: 0.6974 (p-90) REVERT: g 55 ARG cc_start: 0.7206 (mmm-85) cc_final: 0.6983 (mmm-85) REVERT: g 82 LEU cc_start: 0.8129 (mt) cc_final: 0.7908 (mt) REVERT: g 96 MET cc_start: 0.7072 (mtp) cc_final: 0.6827 (mtp) REVERT: g 105 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7962 (mt-10) REVERT: h 35 GLU cc_start: 0.7773 (tp30) cc_final: 0.7287 (tp30) REVERT: i 35 GLU cc_start: 0.7649 (tp30) cc_final: 0.7345 (tp30) REVERT: i 44 LEU cc_start: 0.8316 (tp) cc_final: 0.8085 (tp) REVERT: i 90 LEU cc_start: 0.7438 (tp) cc_final: 0.7190 (tp) REVERT: i 94 LYS cc_start: 0.7853 (mmtm) cc_final: 0.7596 (mmtm) REVERT: i 96 MET cc_start: 0.7046 (mtm) cc_final: 0.6796 (mtm) REVERT: i 105 GLU cc_start: 0.8161 (mt-10) cc_final: 0.7893 (mt-10) REVERT: j 92 LEU cc_start: 0.7699 (tp) cc_final: 0.7482 (tp) REVERT: j 94 LYS cc_start: 0.8057 (mmmt) cc_final: 0.7694 (mmmt) REVERT: j 110 LEU cc_start: 0.8510 (mt) cc_final: 0.8244 (mt) REVERT: k 40 ARG cc_start: 0.8231 (tpp80) cc_final: 0.7637 (tpp80) REVERT: k 75 GLU cc_start: 0.7286 (mp0) cc_final: 0.6672 (mp0) REVERT: l 37 LEU cc_start: 0.8337 (mt) cc_final: 0.8104 (mt) REVERT: l 40 ARG cc_start: 0.8030 (tpp80) cc_final: 0.7262 (tpp80) REVERT: m 79 LEU cc_start: 0.7377 (mt) cc_final: 0.7041 (mt) REVERT: m 94 LYS cc_start: 0.8200 (tptt) cc_final: 0.7897 (tptt) REVERT: n 35 GLU cc_start: 0.7084 (tp30) cc_final: 0.6602 (tp30) REVERT: n 113 MET cc_start: 0.8037 (tpt) cc_final: 0.7431 (tpt) REVERT: o 90 LEU cc_start: 0.7787 (tp) cc_final: 0.7204 (tp) REVERT: o 94 LYS cc_start: 0.7561 (mmpt) cc_final: 0.7269 (mmpt) REVERT: p 113 MET cc_start: 0.8530 (tpt) cc_final: 0.8036 (tpt) REVERT: q 94 LYS cc_start: 0.7648 (mmtt) cc_final: 0.7287 (mmtt) REVERT: r 76 GLN cc_start: 0.6206 (mp10) cc_final: 0.5803 (mp10) REVERT: r 94 LYS cc_start: 0.7598 (mmtt) cc_final: 0.7376 (mmtt) REVERT: s 93 LEU cc_start: 0.8239 (mp) cc_final: 0.7923 (mp) REVERT: s 96 MET cc_start: 0.7534 (mtp) cc_final: 0.7056 (mtm) REVERT: s 113 MET cc_start: 0.7581 (mmm) cc_final: 0.7104 (mmm) REVERT: t 54 TRP cc_start: 0.8159 (p-90) cc_final: 0.7748 (p-90) REVERT: t 74 LEU cc_start: 0.8061 (mt) cc_final: 0.7811 (mt) REVERT: t 78 SER cc_start: 0.7864 (t) cc_final: 0.7345 (p) REVERT: t 113 MET cc_start: 0.8235 (tpt) cc_final: 0.7764 (tpt) REVERT: u 39 ARG cc_start: 0.7910 (mtt-85) cc_final: 0.7531 (mtt-85) REVERT: u 55 ARG cc_start: 0.6801 (mmm-85) cc_final: 0.6305 (mmm-85) REVERT: u 96 MET cc_start: 0.7950 (mtp) cc_final: 0.7407 (ptp) REVERT: u 113 MET cc_start: 0.7398 (mmm) cc_final: 0.6525 (mmm) REVERT: v 39 ARG cc_start: 0.7402 (mtt180) cc_final: 0.7156 (mtt180) REVERT: v 54 TRP cc_start: 0.7853 (p-90) cc_final: 0.6900 (p-90) REVERT: v 55 ARG cc_start: 0.7194 (mmm-85) cc_final: 0.6850 (mmm-85) REVERT: v 79 LEU cc_start: 0.6575 (mt) cc_final: 0.6324 (mt) REVERT: v 113 MET cc_start: 0.7280 (mmm) cc_final: 0.6706 (mmm) REVERT: A 12 ASP cc_start: 0.7786 (p0) cc_final: 0.7578 (p0) REVERT: A 13 LEU cc_start: 0.7807 (pp) cc_final: 0.7469 (mp) REVERT: A 15 GLU cc_start: 0.7708 (mt-10) cc_final: 0.7348 (mt-10) REVERT: A 17 LYS cc_start: 0.8406 (mttt) cc_final: 0.8108 (mttm) REVERT: A 18 LYS cc_start: 0.8436 (ttmm) cc_final: 0.8212 (ttmm) REVERT: A 23 ASN cc_start: 0.7789 (m-40) cc_final: 0.7559 (m-40) REVERT: A 56 SER cc_start: 0.8380 (m) cc_final: 0.8144 (p) REVERT: A 69 LEU cc_start: 0.8095 (mp) cc_final: 0.7866 (mp) REVERT: A 74 GLU cc_start: 0.7138 (mp0) cc_final: 0.6504 (mp0) REVERT: A 77 LYS cc_start: 0.7131 (mmmm) cc_final: 0.6601 (ttmm) REVERT: A 84 GLU cc_start: 0.6127 (tp30) cc_final: 0.5328 (tp30) REVERT: A 85 SER cc_start: 0.8309 (t) cc_final: 0.7969 (p) REVERT: A 102 GLU cc_start: 0.6393 (tp30) cc_final: 0.6147 (tp30) REVERT: A 108 ASN cc_start: 0.8105 (m-40) cc_final: 0.7498 (t0) REVERT: B 12 ASP cc_start: 0.7725 (p0) cc_final: 0.7144 (p0) REVERT: B 15 GLU cc_start: 0.7501 (mt-10) cc_final: 0.7171 (mt-10) REVERT: B 22 GLU cc_start: 0.7851 (mm-30) cc_final: 0.7339 (mm-30) REVERT: B 29 CYS cc_start: 0.8131 (m) cc_final: 0.7334 (p) REVERT: B 67 LYS cc_start: 0.6936 (mtmt) cc_final: 0.6513 (mtpt) REVERT: B 73 GLN cc_start: 0.7237 (mt0) cc_final: 0.6836 (mt0) REVERT: B 74 GLU cc_start: 0.7256 (mt-10) cc_final: 0.6842 (mp0) REVERT: B 84 GLU cc_start: 0.6532 (tp30) cc_final: 0.4508 (tp30) REVERT: B 106 LEU cc_start: 0.8718 (tp) cc_final: 0.8440 (tp) REVERT: C 12 ASP cc_start: 0.8100 (p0) cc_final: 0.7873 (p0) REVERT: C 28 LEU cc_start: 0.7478 (tp) cc_final: 0.7067 (tp) REVERT: C 41 LEU cc_start: 0.7524 (mp) cc_final: 0.7278 (mp) REVERT: C 42 ARG cc_start: 0.7256 (mtp-110) cc_final: 0.6970 (mpt180) REVERT: C 53 GLU cc_start: 0.7385 (mp0) cc_final: 0.6560 (mp0) REVERT: C 74 GLU cc_start: 0.7199 (mt-10) cc_final: 0.6875 (mt-10) REVERT: C 106 LEU cc_start: 0.8504 (tp) cc_final: 0.8280 (tp) REVERT: C 110 LYS cc_start: 0.8180 (ttmm) cc_final: 0.7902 (ttpt) REVERT: D 15 GLU cc_start: 0.7362 (mt-10) cc_final: 0.7152 (mt-10) REVERT: D 23 ASN cc_start: 0.7981 (m-40) cc_final: 0.7631 (m-40) REVERT: D 35 GLU cc_start: 0.6624 (mp0) cc_final: 0.6377 (mp0) REVERT: D 67 LYS cc_start: 0.7712 (tppp) cc_final: 0.7121 (tppp) REVERT: D 70 ASP cc_start: 0.5916 (t0) cc_final: 0.5658 (t0) REVERT: D 77 LYS cc_start: 0.6763 (mmmm) cc_final: 0.6423 (mmmm) REVERT: D 84 GLU cc_start: 0.6688 (pp20) cc_final: 0.6438 (pp20) REVERT: D 104 LEU cc_start: 0.7838 (mt) cc_final: 0.7475 (mt) REVERT: D 105 LYS cc_start: 0.7597 (mmmt) cc_final: 0.6902 (mmmt) REVERT: D 107 ARG cc_start: 0.7674 (tpp-160) cc_final: 0.7393 (tpp-160) REVERT: D 108 ASN cc_start: 0.7733 (m-40) cc_final: 0.7077 (m-40) REVERT: E 15 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7385 (mt-10) REVERT: E 16 VAL cc_start: 0.8558 (m) cc_final: 0.8246 (p) REVERT: E 22 GLU cc_start: 0.7435 (tp30) cc_final: 0.6739 (tp30) REVERT: E 28 LEU cc_start: 0.8116 (tp) cc_final: 0.7621 (tp) REVERT: E 29 CYS cc_start: 0.7992 (m) cc_final: 0.6835 (p) REVERT: E 49 ARG cc_start: 0.6213 (ttt-90) cc_final: 0.5694 (ttt90) REVERT: E 53 GLU cc_start: 0.7531 (mp0) cc_final: 0.7241 (mp0) REVERT: E 62 ARG cc_start: 0.7527 (ttm-80) cc_final: 0.6779 (ttm170) REVERT: E 74 GLU cc_start: 0.6647 (mt-10) cc_final: 0.6355 (mt-10) REVERT: E 105 LYS cc_start: 0.7483 (mmmt) cc_final: 0.6808 (mmmt) REVERT: E 107 ARG cc_start: 0.7560 (tpm170) cc_final: 0.7119 (tpm170) REVERT: F 18 LYS cc_start: 0.8413 (mtmt) cc_final: 0.8053 (mtmt) REVERT: F 22 GLU cc_start: 0.7408 (mm-30) cc_final: 0.6587 (mm-30) REVERT: F 38 PHE cc_start: 0.6079 (m-80) cc_final: 0.5756 (m-80) REVERT: F 56 SER cc_start: 0.7848 (p) cc_final: 0.7613 (p) REVERT: F 84 GLU cc_start: 0.7257 (tp30) cc_final: 0.6839 (tp30) REVERT: F 105 LYS cc_start: 0.7814 (mmmt) cc_final: 0.7137 (mmmt) REVERT: F 107 ARG cc_start: 0.7840 (tpp-160) cc_final: 0.7241 (tpp-160) REVERT: F 111 LEU cc_start: 0.8446 (tt) cc_final: 0.8023 (tt) REVERT: G 16 VAL cc_start: 0.8766 (m) cc_final: 0.8534 (p) REVERT: G 37 HIS cc_start: 0.7295 (m170) cc_final: 0.6893 (m170) REVERT: G 51 ASP cc_start: 0.7583 (m-30) cc_final: 0.7228 (m-30) REVERT: G 108 ASN cc_start: 0.7593 (m-40) cc_final: 0.7091 (m-40) REVERT: G 112 GLU cc_start: 0.7447 (mm-30) cc_final: 0.7167 (mm-30) REVERT: G 113 HIS cc_start: 0.7186 (t70) cc_final: 0.6813 (t70) REVERT: H 29 CYS cc_start: 0.6844 (m) cc_final: 0.6258 (p) REVERT: H 58 ARG cc_start: 0.7037 (ptp-110) cc_final: 0.6563 (ptp90) REVERT: H 75 ASN cc_start: 0.8062 (OUTLIER) cc_final: 0.7499 (t0) REVERT: H 83 VAL cc_start: 0.7655 (t) cc_final: 0.7268 (t) REVERT: H 87 ARG cc_start: 0.7705 (tmt170) cc_final: 0.7157 (tmm-80) REVERT: H 107 ARG cc_start: 0.7635 (tpp-160) cc_final: 0.7390 (tpp-160) REVERT: H 110 LYS cc_start: 0.8004 (ttmm) cc_final: 0.7094 (ttpt) REVERT: I 12 ASP cc_start: 0.6766 (p0) cc_final: 0.6132 (p0) REVERT: I 13 LEU cc_start: 0.7674 (pp) cc_final: 0.7449 (pp) REVERT: I 15 GLU cc_start: 0.7690 (mt-10) cc_final: 0.7370 (mt-10) REVERT: I 37 HIS cc_start: 0.6451 (m-70) cc_final: 0.6220 (m170) REVERT: I 51 ASP cc_start: 0.7451 (m-30) cc_final: 0.7198 (m-30) REVERT: I 55 ILE cc_start: 0.8427 (mt) cc_final: 0.8213 (mt) REVERT: I 74 GLU cc_start: 0.7248 (mp0) cc_final: 0.6872 (mp0) REVERT: I 79 LEU cc_start: 0.7831 (mt) cc_final: 0.7442 (mt) REVERT: I 87 ARG cc_start: 0.7203 (ttp80) cc_final: 0.6909 (tmm-80) REVERT: I 106 LEU cc_start: 0.8498 (tp) cc_final: 0.8210 (tp) REVERT: J 12 ASP cc_start: 0.7438 (p0) cc_final: 0.7089 (p0) REVERT: J 13 LEU cc_start: 0.8707 (pp) cc_final: 0.7946 (pp) REVERT: J 17 LYS cc_start: 0.8399 (mttm) cc_final: 0.7923 (mttm) REVERT: J 48 SER cc_start: 0.6253 (t) cc_final: 0.5838 (p) REVERT: J 77 LYS cc_start: 0.7278 (tttt) cc_final: 0.6930 (ttpp) REVERT: J 87 ARG cc_start: 0.7448 (ttp80) cc_final: 0.7019 (tmm-80) REVERT: J 104 LEU cc_start: 0.7985 (mt) cc_final: 0.7637 (mt) REVERT: J 111 LEU cc_start: 0.7314 (mt) cc_final: 0.7111 (mt) REVERT: K 12 ASP cc_start: 0.7446 (p0) cc_final: 0.7081 (p0) REVERT: K 18 LYS cc_start: 0.8270 (mtmt) cc_final: 0.7829 (mtmt) REVERT: K 23 ASN cc_start: 0.8252 (m110) cc_final: 0.7905 (t0) REVERT: K 42 ARG cc_start: 0.7834 (mtp-110) cc_final: 0.7553 (mtp-110) REVERT: K 67 LYS cc_start: 0.8555 (tttt) cc_final: 0.8143 (ttmt) REVERT: K 87 ARG cc_start: 0.7728 (ttp80) cc_final: 0.7153 (ttp80) REVERT: K 107 ARG cc_start: 0.7905 (tpp-160) cc_final: 0.7543 (tpp-160) REVERT: K 111 LEU cc_start: 0.7360 (mt) cc_final: 0.6316 (mt) REVERT: K 115 LYS cc_start: 0.6565 (pttt) cc_final: 0.6198 (pttm) REVERT: L 18 LYS cc_start: 0.8274 (ttpt) cc_final: 0.7996 (ttpt) REVERT: L 23 ASN cc_start: 0.8419 (m-40) cc_final: 0.8013 (t0) REVERT: L 38 PHE cc_start: 0.6301 (m-10) cc_final: 0.5026 (m-10) REVERT: L 53 GLU cc_start: 0.6943 (tp30) cc_final: 0.6709 (tp30) REVERT: L 67 LYS cc_start: 0.8197 (tttt) cc_final: 0.7477 (mttt) REVERT: L 88 ARG cc_start: 0.7335 (mtp85) cc_final: 0.6991 (mtp85) REVERT: L 99 ILE cc_start: 0.7592 (pt) cc_final: 0.7356 (mt) REVERT: L 101 ASP cc_start: 0.7297 (t0) cc_final: 0.6542 (m-30) REVERT: L 102 GLU cc_start: 0.7449 (mt-10) cc_final: 0.7125 (mt-10) REVERT: L 104 LEU cc_start: 0.7979 (mt) cc_final: 0.7671 (mt) REVERT: L 107 ARG cc_start: 0.7908 (mmp-170) cc_final: 0.7588 (mmp-170) REVERT: L 110 LYS cc_start: 0.8524 (ttpt) cc_final: 0.8002 (ttpt) REVERT: L 112 GLU cc_start: 0.7388 (mm-30) cc_final: 0.7116 (mm-30) REVERT: M 13 LEU cc_start: 0.8297 (pp) cc_final: 0.7628 (pp) REVERT: M 15 GLU cc_start: 0.7317 (mt-10) cc_final: 0.7012 (mt-10) REVERT: M 17 LYS cc_start: 0.8554 (mttp) cc_final: 0.8203 (mttp) REVERT: M 18 LYS cc_start: 0.8265 (mtmt) cc_final: 0.7845 (mtmt) REVERT: M 47 LEU cc_start: 0.7510 (mp) cc_final: 0.7240 (mt) REVERT: M 67 LYS cc_start: 0.8117 (tttt) cc_final: 0.7475 (ttpt) REVERT: M 101 ASP cc_start: 0.7426 (m-30) cc_final: 0.7070 (m-30) REVERT: M 104 LEU cc_start: 0.8010 (mt) cc_final: 0.7718 (mt) REVERT: N 12 ASP cc_start: 0.7082 (p0) cc_final: 0.6724 (p0) REVERT: N 13 LEU cc_start: 0.8396 (pp) cc_final: 0.7330 (pp) REVERT: N 15 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7218 (mt-10) REVERT: N 17 LYS cc_start: 0.8345 (mttp) cc_final: 0.8085 (mttp) REVERT: N 24 LEU cc_start: 0.8548 (mp) cc_final: 0.8263 (mt) REVERT: N 41 LEU cc_start: 0.7607 (mp) cc_final: 0.7222 (mp) REVERT: N 48 SER cc_start: 0.6517 (t) cc_final: 0.6246 (t) REVERT: N 71 TYR cc_start: 0.7431 (m-10) cc_final: 0.6781 (m-10) REVERT: N 88 ARG cc_start: 0.6921 (mtt-85) cc_final: 0.6663 (mtt-85) REVERT: N 107 ARG cc_start: 0.8059 (tpp-160) cc_final: 0.7031 (tpp-160) REVERT: O 17 LYS cc_start: 0.8400 (mmtm) cc_final: 0.8047 (mmtm) REVERT: O 35 GLU cc_start: 0.6925 (mp0) cc_final: 0.6457 (mp0) REVERT: O 50 GLU cc_start: 0.6652 (tt0) cc_final: 0.6428 (tt0) REVERT: O 52 THR cc_start: 0.8048 (p) cc_final: 0.7808 (p) REVERT: O 53 GLU cc_start: 0.7240 (mm-30) cc_final: 0.6608 (mm-30) REVERT: O 67 LYS cc_start: 0.7523 (tttt) cc_final: 0.7011 (mtpp) REVERT: O 70 ASP cc_start: 0.6202 (t0) cc_final: 0.5994 (t0) REVERT: O 101 ASP cc_start: 0.7316 (t70) cc_final: 0.7072 (t70) REVERT: O 107 ARG cc_start: 0.7585 (mmp-170) cc_final: 0.7267 (mmp-170) REVERT: P 15 GLU cc_start: 0.7599 (mt-10) cc_final: 0.7355 (mt-10) REVERT: P 17 LYS cc_start: 0.8643 (mmtp) cc_final: 0.8420 (mmtp) REVERT: P 35 GLU cc_start: 0.7419 (pm20) cc_final: 0.7161 (pm20) REVERT: P 48 SER cc_start: 0.6639 (t) cc_final: 0.5755 (t) REVERT: P 51 ASP cc_start: 0.7365 (m-30) cc_final: 0.6949 (m-30) REVERT: P 70 ASP cc_start: 0.6517 (t0) cc_final: 0.5942 (t0) REVERT: P 77 LYS cc_start: 0.7826 (tttt) cc_final: 0.7497 (ttmm) REVERT: P 108 ASN cc_start: 0.8031 (t0) cc_final: 0.7701 (t0) REVERT: Q 22 GLU cc_start: 0.6994 (tp30) cc_final: 0.6606 (tp30) REVERT: Q 61 SER cc_start: 0.8309 (m) cc_final: 0.7207 (p) REVERT: Q 64 ARG cc_start: 0.7331 (mtt180) cc_final: 0.6914 (mtt180) REVERT: Q 99 ILE cc_start: 0.7852 (pt) cc_final: 0.7647 (pt) REVERT: Q 101 ASP cc_start: 0.8160 (t70) cc_final: 0.7704 (t0) REVERT: Q 102 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7629 (mm-30) REVERT: Q 106 LEU cc_start: 0.8283 (tp) cc_final: 0.8040 (tp) REVERT: Q 107 ARG cc_start: 0.8033 (tpp-160) cc_final: 0.7471 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8058 (mt) cc_final: 0.7411 (mm) REVERT: R 16 VAL cc_start: 0.8482 (m) cc_final: 0.8168 (p) REVERT: R 22 GLU cc_start: 0.7577 (tp30) cc_final: 0.7215 (tp30) REVERT: R 24 LEU cc_start: 0.8170 (tp) cc_final: 0.7948 (tp) REVERT: R 61 SER cc_start: 0.7971 (p) cc_final: 0.7661 (t) REVERT: R 64 ARG cc_start: 0.6944 (mtt180) cc_final: 0.6720 (mtt180) REVERT: R 67 LYS cc_start: 0.8063 (tttt) cc_final: 0.7387 (mtpp) REVERT: R 71 TYR cc_start: 0.7383 (m-80) cc_final: 0.7179 (m-80) REVERT: R 91 THR cc_start: 0.5541 (t) cc_final: 0.5163 (t) REVERT: R 95 LEU cc_start: 0.6289 (tp) cc_final: 0.5889 (tp) REVERT: R 105 LYS cc_start: 0.8063 (mmmt) cc_final: 0.7690 (mmmt) REVERT: R 107 ARG cc_start: 0.7815 (tpp-160) cc_final: 0.7158 (tpp-160) REVERT: R 111 LEU cc_start: 0.7739 (mt) cc_final: 0.7468 (mt) REVERT: S 18 LYS cc_start: 0.8066 (tttp) cc_final: 0.7653 (ttmm) REVERT: S 22 GLU cc_start: 0.7757 (tp30) cc_final: 0.7325 (tp30) REVERT: S 25 ARG cc_start: 0.8207 (tpt-90) cc_final: 0.7563 (ttt-90) REVERT: S 36 ARG cc_start: 0.7020 (ptt90) cc_final: 0.6563 (ptt90) REVERT: S 105 LYS cc_start: 0.8390 (mmmt) cc_final: 0.8015 (mmmt) REVERT: T 16 VAL cc_start: 0.8493 (m) cc_final: 0.8172 (p) REVERT: T 22 GLU cc_start: 0.7557 (tp30) cc_final: 0.7282 (tp30) REVERT: T 29 CYS cc_start: 0.7681 (p) cc_final: 0.7289 (t) REVERT: T 67 LYS cc_start: 0.8201 (tttt) cc_final: 0.7739 (ttmm) REVERT: T 104 LEU cc_start: 0.8372 (mt) cc_final: 0.8131 (mt) REVERT: T 105 LYS cc_start: 0.8205 (tppt) cc_final: 0.7939 (tppt) REVERT: T 107 ARG cc_start: 0.7599 (tpp-160) cc_final: 0.7107 (tpp-160) REVERT: T 110 LYS cc_start: 0.8870 (tttp) cc_final: 0.8099 (tttt) REVERT: T 112 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7582 (mm-30) REVERT: U 15 GLU cc_start: 0.8055 (mp0) cc_final: 0.7528 (mp0) REVERT: U 18 LYS cc_start: 0.8285 (mtmt) cc_final: 0.7934 (mtmt) REVERT: U 41 LEU cc_start: 0.8204 (mp) cc_final: 0.7927 (mp) REVERT: U 48 SER cc_start: 0.7140 (t) cc_final: 0.6892 (p) REVERT: U 101 ASP cc_start: 0.7848 (t0) cc_final: 0.7411 (t0) REVERT: U 105 LYS cc_start: 0.8180 (mmmt) cc_final: 0.7578 (mmmt) REVERT: U 107 ARG cc_start: 0.7674 (tpp-160) cc_final: 0.6916 (tpp-160) REVERT: U 110 LYS cc_start: 0.8724 (ttmt) cc_final: 0.8469 (ttmt) REVERT: V 28 LEU cc_start: 0.8270 (tp) cc_final: 0.7835 (tp) REVERT: V 36 ARG cc_start: 0.7314 (ptp90) cc_final: 0.6721 (ptp90) REVERT: V 42 ARG cc_start: 0.7768 (ttt-90) cc_final: 0.7417 (ttt90) REVERT: V 67 LYS cc_start: 0.7973 (ttmm) cc_final: 0.7234 (ttmt) REVERT: V 72 LEU cc_start: 0.8578 (mp) cc_final: 0.8342 (mt) REVERT: V 77 LYS cc_start: 0.8169 (mtmm) cc_final: 0.7778 (mtpp) REVERT: V 102 GLU cc_start: 0.7201 (tp30) cc_final: 0.6977 (tp30) REVERT: V 112 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7314 (mm-30) outliers start: 2 outliers final: 0 residues processed: 1617 average time/residue: 0.5344 time to fit residues: 1313.3302 Evaluate side-chains 1580 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1579 time to evaluate : 4.089 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 236 optimal weight: 1.9990 chunk 152 optimal weight: 20.0000 chunk 227 optimal weight: 6.9990 chunk 114 optimal weight: 6.9990 chunk 74 optimal weight: 0.8980 chunk 73 optimal weight: 5.9990 chunk 242 optimal weight: 0.9980 chunk 260 optimal weight: 8.9990 chunk 188 optimal weight: 0.9990 chunk 35 optimal weight: 0.6980 chunk 300 optimal weight: 7.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** o 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 31 ASN ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 HIS ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 HIS N 73 GLN ** O 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 37 HIS ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 HIS ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6553 moved from start: 0.6028 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 34804 Z= 0.177 Angle : 0.708 14.398 46618 Z= 0.368 Chirality : 0.045 0.234 5478 Planarity : 0.004 0.087 5962 Dihedral : 6.585 87.638 4642 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 14.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.32 % Favored : 91.68 % Rotamer: Outliers : 0.03 % Allowed : 1.23 % Favored : 98.75 % 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: -0.41 (0.14), residues: 4136 helix: 0.43 (0.10), residues: 3080 sheet: None (None), residues: 0 loop : -2.23 (0.20), residues: 1056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP c 54 HIS 0.009 0.001 HIS M 37 PHE 0.029 0.002 PHE k 109 TYR 0.014 0.002 TYR T 71 ARG 0.008 0.000 ARG P 107 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1609 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1608 time to evaluate : 4.048 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 75 GLU cc_start: 0.7123 (mp0) cc_final: 0.6728 (mp0) REVERT: a 113 MET cc_start: 0.7227 (mmm) cc_final: 0.6959 (mmm) REVERT: b 39 ARG cc_start: 0.8319 (mtt-85) cc_final: 0.7830 (mtt-85) REVERT: b 75 GLU cc_start: 0.6999 (mp0) cc_final: 0.6731 (mp0) REVERT: b 79 LEU cc_start: 0.7170 (mt) cc_final: 0.6931 (mt) REVERT: b 96 MET cc_start: 0.7995 (mtp) cc_final: 0.7651 (mtp) REVERT: c 45 LEU cc_start: 0.8853 (mt) cc_final: 0.8622 (mt) REVERT: c 75 GLU cc_start: 0.6385 (mp0) cc_final: 0.5753 (mp0) REVERT: c 79 LEU cc_start: 0.7290 (mt) cc_final: 0.7014 (mt) REVERT: c 96 MET cc_start: 0.7596 (mtp) cc_final: 0.7256 (mtp) REVERT: d 75 GLU cc_start: 0.6955 (mp0) cc_final: 0.6561 (mp0) REVERT: d 76 GLN cc_start: 0.6539 (mt0) cc_final: 0.6326 (mt0) REVERT: d 96 MET cc_start: 0.7511 (mtp) cc_final: 0.7245 (mtp) REVERT: e 94 LYS cc_start: 0.7830 (mmtt) cc_final: 0.7466 (mmtt) REVERT: e 96 MET cc_start: 0.7214 (mtm) cc_final: 0.6922 (mtm) REVERT: e 98 GLU cc_start: 0.7681 (mt-10) cc_final: 0.7389 (mt-10) REVERT: e 113 MET cc_start: 0.7243 (mmm) cc_final: 0.6792 (mmm) REVERT: f 39 ARG cc_start: 0.7963 (mtt-85) cc_final: 0.7662 (mtt-85) REVERT: f 96 MET cc_start: 0.7789 (mtm) cc_final: 0.7436 (mtm) REVERT: f 113 MET cc_start: 0.7292 (mmm) cc_final: 0.6617 (mmm) REVERT: g 35 GLU cc_start: 0.7508 (tp30) cc_final: 0.7215 (tp30) REVERT: g 54 TRP cc_start: 0.7122 (p-90) cc_final: 0.6844 (p-90) REVERT: g 82 LEU cc_start: 0.8138 (mt) cc_final: 0.7922 (mt) REVERT: g 96 MET cc_start: 0.7056 (mtp) cc_final: 0.6788 (mtp) REVERT: g 105 GLU cc_start: 0.8264 (mt-10) cc_final: 0.7908 (mt-10) REVERT: h 35 GLU cc_start: 0.7834 (tp30) cc_final: 0.7350 (tp30) REVERT: h 96 MET cc_start: 0.7080 (mtm) cc_final: 0.6828 (mtm) REVERT: i 35 GLU cc_start: 0.7694 (tp30) cc_final: 0.7364 (tp30) REVERT: i 44 LEU cc_start: 0.8309 (tp) cc_final: 0.8044 (tp) REVERT: i 45 LEU cc_start: 0.8481 (mt) cc_final: 0.8271 (mt) REVERT: i 54 TRP cc_start: 0.7458 (p-90) cc_final: 0.7025 (p-90) REVERT: i 96 MET cc_start: 0.6922 (mtm) cc_final: 0.6700 (mtm) REVERT: i 105 GLU cc_start: 0.8241 (mt-10) cc_final: 0.7966 (mt-10) REVERT: i 113 MET cc_start: 0.7388 (ppp) cc_final: 0.6947 (ppp) REVERT: j 92 LEU cc_start: 0.7694 (tp) cc_final: 0.7456 (tp) REVERT: j 94 LYS cc_start: 0.8041 (mmmt) cc_final: 0.7718 (mmmt) REVERT: j 110 LEU cc_start: 0.8487 (mt) cc_final: 0.8223 (mt) REVERT: k 40 ARG cc_start: 0.8220 (tpp80) cc_final: 0.7634 (tpp80) REVERT: k 72 LEU cc_start: 0.6409 (tp) cc_final: 0.6085 (tp) REVERT: k 75 GLU cc_start: 0.7235 (mp0) cc_final: 0.6773 (mp0) REVERT: k 105 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7634 (mt-10) REVERT: l 37 LEU cc_start: 0.8329 (mt) cc_final: 0.8108 (mt) REVERT: l 40 ARG cc_start: 0.8015 (tpp80) cc_final: 0.7253 (tpp80) REVERT: m 75 GLU cc_start: 0.7355 (mp0) cc_final: 0.6703 (mp0) REVERT: m 79 LEU cc_start: 0.7391 (mt) cc_final: 0.7029 (mt) REVERT: m 87 SER cc_start: 0.7027 (p) cc_final: 0.6812 (t) REVERT: m 94 LYS cc_start: 0.8217 (tptt) cc_final: 0.7891 (tptt) REVERT: n 35 GLU cc_start: 0.7082 (tp30) cc_final: 0.6577 (tp30) REVERT: n 113 MET cc_start: 0.8039 (tpt) cc_final: 0.7457 (tpt) REVERT: o 90 LEU cc_start: 0.7801 (tp) cc_final: 0.7220 (tp) REVERT: o 94 LYS cc_start: 0.7569 (mmpt) cc_final: 0.7276 (mmpt) REVERT: o 113 MET cc_start: 0.7997 (tpt) cc_final: 0.7682 (tpt) REVERT: q 94 LYS cc_start: 0.7649 (mmtt) cc_final: 0.7319 (mmtt) REVERT: r 94 LYS cc_start: 0.7621 (mmtt) cc_final: 0.7404 (mmtt) REVERT: s 93 LEU cc_start: 0.8257 (mp) cc_final: 0.7913 (mp) REVERT: s 96 MET cc_start: 0.7561 (mtp) cc_final: 0.7087 (mtm) REVERT: t 54 TRP cc_start: 0.8140 (p-90) cc_final: 0.7821 (p-90) REVERT: t 74 LEU cc_start: 0.8061 (mt) cc_final: 0.7810 (mt) REVERT: t 78 SER cc_start: 0.7816 (t) cc_final: 0.7345 (p) REVERT: t 113 MET cc_start: 0.8156 (tpt) cc_final: 0.7753 (tpt) REVERT: u 39 ARG cc_start: 0.7904 (mtt-85) cc_final: 0.7468 (mtt-85) REVERT: u 55 ARG cc_start: 0.6785 (mmm-85) cc_final: 0.6314 (mmm-85) REVERT: u 74 LEU cc_start: 0.7819 (mt) cc_final: 0.7562 (mt) REVERT: u 96 MET cc_start: 0.7946 (mtp) cc_final: 0.7475 (mtp) REVERT: u 113 MET cc_start: 0.7471 (mmm) cc_final: 0.6723 (mmm) REVERT: v 39 ARG cc_start: 0.7278 (mtt180) cc_final: 0.7062 (mtt180) REVERT: v 55 ARG cc_start: 0.7227 (mmm-85) cc_final: 0.6895 (mmm-85) REVERT: v 79 LEU cc_start: 0.6726 (mt) cc_final: 0.6516 (mt) REVERT: v 113 MET cc_start: 0.7284 (mmm) cc_final: 0.6922 (mmm) REVERT: A 12 ASP cc_start: 0.7805 (p0) cc_final: 0.7568 (p0) REVERT: A 13 LEU cc_start: 0.7831 (pp) cc_final: 0.7515 (mp) REVERT: A 15 GLU cc_start: 0.7713 (mt-10) cc_final: 0.7348 (mt-10) REVERT: A 17 LYS cc_start: 0.8398 (mttt) cc_final: 0.8060 (mttm) REVERT: A 18 LYS cc_start: 0.8499 (ttmm) cc_final: 0.8214 (ttmm) REVERT: A 22 GLU cc_start: 0.7911 (tp30) cc_final: 0.7497 (tp30) REVERT: A 23 ASN cc_start: 0.7868 (m-40) cc_final: 0.7630 (m-40) REVERT: A 69 LEU cc_start: 0.8114 (mp) cc_final: 0.7890 (mp) REVERT: A 74 GLU cc_start: 0.7129 (mp0) cc_final: 0.6498 (mp0) REVERT: A 77 LYS cc_start: 0.7174 (mmmm) cc_final: 0.6682 (ttmm) REVERT: A 84 GLU cc_start: 0.6294 (tp30) cc_final: 0.5484 (tp30) REVERT: A 102 GLU cc_start: 0.6458 (tp30) cc_final: 0.6222 (tp30) REVERT: A 108 ASN cc_start: 0.8125 (m-40) cc_final: 0.7502 (t0) REVERT: B 12 ASP cc_start: 0.7588 (p0) cc_final: 0.7182 (p0) REVERT: B 15 GLU cc_start: 0.7476 (mt-10) cc_final: 0.7217 (mt-10) REVERT: B 22 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7390 (mm-30) REVERT: B 29 CYS cc_start: 0.8178 (m) cc_final: 0.7307 (p) REVERT: B 42 ARG cc_start: 0.7373 (mtp-110) cc_final: 0.6969 (mpt180) REVERT: B 67 LYS cc_start: 0.7061 (mtmt) cc_final: 0.6805 (mtpt) REVERT: B 74 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6919 (mp0) REVERT: B 79 LEU cc_start: 0.7978 (mt) cc_final: 0.7776 (mt) REVERT: B 106 LEU cc_start: 0.8727 (tp) cc_final: 0.8333 (tp) REVERT: B 107 ARG cc_start: 0.8047 (tpp-160) cc_final: 0.7816 (tpp-160) REVERT: C 17 LYS cc_start: 0.8367 (mttm) cc_final: 0.7936 (mttm) REVERT: C 28 LEU cc_start: 0.7435 (tp) cc_final: 0.7107 (tp) REVERT: C 41 LEU cc_start: 0.7504 (mp) cc_final: 0.7248 (mp) REVERT: C 42 ARG cc_start: 0.7402 (mtp-110) cc_final: 0.7000 (mpt180) REVERT: C 53 GLU cc_start: 0.7351 (mp0) cc_final: 0.6451 (mp0) REVERT: C 99 ILE cc_start: 0.7846 (pt) cc_final: 0.7639 (pt) REVERT: D 15 GLU cc_start: 0.7387 (mt-10) cc_final: 0.7163 (mt-10) REVERT: D 23 ASN cc_start: 0.8034 (m-40) cc_final: 0.7666 (m-40) REVERT: D 35 GLU cc_start: 0.6678 (mp0) cc_final: 0.6405 (mp0) REVERT: D 51 ASP cc_start: 0.7705 (m-30) cc_final: 0.7420 (m-30) REVERT: D 77 LYS cc_start: 0.6875 (mmmm) cc_final: 0.6510 (mmmm) REVERT: D 84 GLU cc_start: 0.6685 (pp20) cc_final: 0.6430 (pp20) REVERT: D 104 LEU cc_start: 0.7901 (mt) cc_final: 0.7671 (mt) REVERT: D 105 LYS cc_start: 0.7587 (mmmt) cc_final: 0.6962 (mmmt) REVERT: D 108 ASN cc_start: 0.7862 (m-40) cc_final: 0.7250 (m-40) REVERT: E 15 GLU cc_start: 0.7781 (mt-10) cc_final: 0.7382 (mt-10) REVERT: E 16 VAL cc_start: 0.8574 (m) cc_final: 0.8282 (p) REVERT: E 22 GLU cc_start: 0.7374 (tp30) cc_final: 0.6690 (tp30) REVERT: E 23 ASN cc_start: 0.7875 (m110) cc_final: 0.7584 (m-40) REVERT: E 28 LEU cc_start: 0.8178 (tp) cc_final: 0.7831 (tp) REVERT: E 29 CYS cc_start: 0.8007 (m) cc_final: 0.6990 (p) REVERT: E 51 ASP cc_start: 0.7801 (m-30) cc_final: 0.7568 (m-30) REVERT: E 53 GLU cc_start: 0.7447 (mp0) cc_final: 0.7053 (mp0) REVERT: E 62 ARG cc_start: 0.7558 (ttm-80) cc_final: 0.6900 (ttm-80) REVERT: E 74 GLU cc_start: 0.6687 (mt-10) cc_final: 0.6467 (mt-10) REVERT: E 105 LYS cc_start: 0.7485 (mmmt) cc_final: 0.6845 (mmmt) REVERT: E 107 ARG cc_start: 0.7582 (tpm170) cc_final: 0.7133 (tpm170) REVERT: F 18 LYS cc_start: 0.8426 (mtmt) cc_final: 0.8076 (mtmt) REVERT: F 22 GLU cc_start: 0.7405 (mm-30) cc_final: 0.6576 (mm-30) REVERT: F 38 PHE cc_start: 0.6002 (m-80) cc_final: 0.5708 (m-80) REVERT: F 84 GLU cc_start: 0.7259 (tp30) cc_final: 0.6854 (tp30) REVERT: F 105 LYS cc_start: 0.7817 (mmmt) cc_final: 0.7149 (mmmt) REVERT: F 107 ARG cc_start: 0.7860 (tpp-160) cc_final: 0.7329 (tpp-160) REVERT: F 111 LEU cc_start: 0.8505 (tt) cc_final: 0.8086 (tt) REVERT: G 16 VAL cc_start: 0.8869 (m) cc_final: 0.8651 (p) REVERT: G 37 HIS cc_start: 0.7399 (m170) cc_final: 0.7060 (m170) REVERT: G 51 ASP cc_start: 0.7548 (m-30) cc_final: 0.7163 (m-30) REVERT: G 53 GLU cc_start: 0.6866 (mp0) cc_final: 0.6375 (mp0) REVERT: G 87 ARG cc_start: 0.6781 (ttt90) cc_final: 0.6537 (ttt-90) REVERT: G 99 ILE cc_start: 0.7637 (pt) cc_final: 0.7374 (mt) REVERT: G 107 ARG cc_start: 0.7433 (tpp-160) cc_final: 0.7090 (tpp-160) REVERT: G 108 ASN cc_start: 0.7544 (m-40) cc_final: 0.7034 (m-40) REVERT: G 112 GLU cc_start: 0.7415 (mm-30) cc_final: 0.7163 (mm-30) REVERT: G 113 HIS cc_start: 0.7154 (t70) cc_final: 0.6842 (t70) REVERT: H 29 CYS cc_start: 0.6821 (m) cc_final: 0.6275 (p) REVERT: H 52 THR cc_start: 0.7526 (p) cc_final: 0.7100 (p) REVERT: H 53 GLU cc_start: 0.6799 (mp0) cc_final: 0.6165 (mp0) REVERT: H 54 GLU cc_start: 0.7487 (tt0) cc_final: 0.7274 (tt0) REVERT: H 58 ARG cc_start: 0.7085 (ptp-110) cc_final: 0.6591 (ptp90) REVERT: H 83 VAL cc_start: 0.7658 (t) cc_final: 0.7190 (t) REVERT: H 107 ARG cc_start: 0.7494 (tpp-160) cc_final: 0.7238 (tpp-160) REVERT: H 110 LYS cc_start: 0.8026 (ttmm) cc_final: 0.7160 (ttpt) REVERT: I 12 ASP cc_start: 0.6744 (p0) cc_final: 0.6117 (p0) REVERT: I 15 GLU cc_start: 0.7742 (mt-10) cc_final: 0.7428 (mt-10) REVERT: I 74 GLU cc_start: 0.7328 (mp0) cc_final: 0.6910 (mp0) REVERT: I 79 LEU cc_start: 0.7867 (mt) cc_final: 0.7467 (mt) REVERT: I 106 LEU cc_start: 0.8488 (tp) cc_final: 0.8207 (tp) REVERT: J 12 ASP cc_start: 0.7390 (p0) cc_final: 0.7021 (p0) REVERT: J 13 LEU cc_start: 0.8709 (pp) cc_final: 0.7989 (pp) REVERT: J 15 GLU cc_start: 0.7458 (mt-10) cc_final: 0.7219 (mt-10) REVERT: J 17 LYS cc_start: 0.8413 (mttm) cc_final: 0.7911 (mttm) REVERT: J 35 GLU cc_start: 0.6719 (mp0) cc_final: 0.6468 (mp0) REVERT: J 77 LYS cc_start: 0.7374 (tttt) cc_final: 0.7002 (ttpp) REVERT: J 84 GLU cc_start: 0.6913 (tp30) cc_final: 0.4140 (tp30) REVERT: J 87 ARG cc_start: 0.7455 (ttp80) cc_final: 0.7111 (tmm-80) REVERT: J 101 ASP cc_start: 0.7627 (t0) cc_final: 0.7411 (t0) REVERT: J 104 LEU cc_start: 0.7954 (mt) cc_final: 0.7594 (mt) REVERT: J 108 ASN cc_start: 0.7349 (m110) cc_final: 0.7081 (m110) REVERT: J 111 LEU cc_start: 0.7347 (mt) cc_final: 0.7114 (mt) REVERT: K 12 ASP cc_start: 0.7442 (p0) cc_final: 0.7073 (p0) REVERT: K 18 LYS cc_start: 0.8255 (mtmt) cc_final: 0.7848 (mtmt) REVERT: K 23 ASN cc_start: 0.8225 (m110) cc_final: 0.7814 (t0) REVERT: K 42 ARG cc_start: 0.7594 (mtp-110) cc_final: 0.7110 (mtp-110) REVERT: K 67 LYS cc_start: 0.8548 (tttt) cc_final: 0.8120 (ttmt) REVERT: K 87 ARG cc_start: 0.7739 (ttp80) cc_final: 0.7195 (ttp80) REVERT: K 107 ARG cc_start: 0.7812 (tpp-160) cc_final: 0.7477 (tpp-160) REVERT: K 111 LEU cc_start: 0.7365 (mt) cc_final: 0.6171 (mt) REVERT: L 18 LYS cc_start: 0.8278 (ttpt) cc_final: 0.7989 (ttpt) REVERT: L 23 ASN cc_start: 0.8422 (m-40) cc_final: 0.7990 (t0) REVERT: L 38 PHE cc_start: 0.6293 (m-10) cc_final: 0.5067 (m-10) REVERT: L 53 GLU cc_start: 0.6964 (tp30) cc_final: 0.6728 (tp30) REVERT: L 67 LYS cc_start: 0.8158 (tttt) cc_final: 0.7449 (mttt) REVERT: L 87 ARG cc_start: 0.7700 (tmt-80) cc_final: 0.7497 (tmt-80) REVERT: L 88 ARG cc_start: 0.7278 (mtp85) cc_final: 0.6966 (mtp85) REVERT: L 101 ASP cc_start: 0.7328 (t0) cc_final: 0.6519 (m-30) REVERT: L 102 GLU cc_start: 0.7428 (mt-10) cc_final: 0.7101 (mt-10) REVERT: L 104 LEU cc_start: 0.7976 (mt) cc_final: 0.7623 (mt) REVERT: L 110 LYS cc_start: 0.8509 (ttpt) cc_final: 0.8112 (ttpt) REVERT: L 112 GLU cc_start: 0.7414 (mm-30) cc_final: 0.7124 (mm-30) REVERT: M 13 LEU cc_start: 0.8255 (pp) cc_final: 0.7744 (pp) REVERT: M 15 GLU cc_start: 0.7358 (mt-10) cc_final: 0.7092 (mt-10) REVERT: M 17 LYS cc_start: 0.8601 (mttp) cc_final: 0.8340 (mttp) REVERT: M 18 LYS cc_start: 0.8232 (mtmt) cc_final: 0.7835 (mtmt) REVERT: M 47 LEU cc_start: 0.7460 (mp) cc_final: 0.7131 (mp) REVERT: M 67 LYS cc_start: 0.8136 (tttt) cc_final: 0.7528 (ttpt) REVERT: M 101 ASP cc_start: 0.7457 (m-30) cc_final: 0.7129 (m-30) REVERT: M 104 LEU cc_start: 0.8013 (mt) cc_final: 0.7771 (mt) REVERT: M 107 ARG cc_start: 0.8136 (tpp-160) cc_final: 0.7490 (tpp-160) REVERT: M 110 LYS cc_start: 0.8936 (ttpt) cc_final: 0.8225 (ttpt) REVERT: N 12 ASP cc_start: 0.7037 (p0) cc_final: 0.6736 (p0) REVERT: N 13 LEU cc_start: 0.8383 (pp) cc_final: 0.7430 (pp) REVERT: N 15 GLU cc_start: 0.7480 (mt-10) cc_final: 0.7226 (mt-10) REVERT: N 17 LYS cc_start: 0.8353 (mttp) cc_final: 0.8120 (mttp) REVERT: N 24 LEU cc_start: 0.8586 (mp) cc_final: 0.8249 (mt) REVERT: N 32 ILE cc_start: 0.6863 (mt) cc_final: 0.6611 (mm) REVERT: N 41 LEU cc_start: 0.7720 (mp) cc_final: 0.7370 (mp) REVERT: N 50 GLU cc_start: 0.6994 (pp20) cc_final: 0.6233 (pp20) REVERT: N 67 LYS cc_start: 0.7644 (tttt) cc_final: 0.7176 (tttt) REVERT: N 71 TYR cc_start: 0.7472 (m-10) cc_final: 0.6810 (m-10) REVERT: N 88 ARG cc_start: 0.6911 (mtt-85) cc_final: 0.6681 (mtt-85) REVERT: N 101 ASP cc_start: 0.7460 (t70) cc_final: 0.7224 (t0) REVERT: N 104 LEU cc_start: 0.8359 (mt) cc_final: 0.8032 (mt) REVERT: N 107 ARG cc_start: 0.8066 (tpp-160) cc_final: 0.7038 (tpp-160) REVERT: O 15 GLU cc_start: 0.7328 (mt-10) cc_final: 0.7109 (mt-10) REVERT: O 50 GLU cc_start: 0.6660 (tt0) cc_final: 0.6377 (tt0) REVERT: O 52 THR cc_start: 0.8087 (p) cc_final: 0.7851 (p) REVERT: O 53 GLU cc_start: 0.7222 (mm-30) cc_final: 0.6664 (mm-30) REVERT: O 67 LYS cc_start: 0.7588 (tttt) cc_final: 0.7030 (mtpp) REVERT: O 107 ARG cc_start: 0.7611 (mmp-170) cc_final: 0.7257 (mmp-170) REVERT: P 15 GLU cc_start: 0.7583 (mt-10) cc_final: 0.7354 (mt-10) REVERT: P 42 ARG cc_start: 0.7973 (tpt90) cc_final: 0.7558 (tpt90) REVERT: P 48 SER cc_start: 0.6871 (t) cc_final: 0.5990 (t) REVERT: P 51 ASP cc_start: 0.7380 (m-30) cc_final: 0.7018 (m-30) REVERT: P 70 ASP cc_start: 0.6542 (t0) cc_final: 0.5723 (t0) REVERT: P 77 LYS cc_start: 0.7990 (tttt) cc_final: 0.7695 (ttmm) REVERT: P 108 ASN cc_start: 0.8009 (t0) cc_final: 0.7640 (t0) REVERT: Q 22 GLU cc_start: 0.7070 (tp30) cc_final: 0.6630 (tp30) REVERT: Q 64 ARG cc_start: 0.7390 (mtt180) cc_final: 0.7146 (mtm180) REVERT: Q 101 ASP cc_start: 0.8025 (t70) cc_final: 0.7726 (t0) REVERT: Q 107 ARG cc_start: 0.8062 (tpp-160) cc_final: 0.7689 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8104 (m-40) cc_final: 0.7892 (m-40) REVERT: R 16 VAL cc_start: 0.8481 (m) cc_final: 0.8198 (p) REVERT: R 22 GLU cc_start: 0.7640 (tp30) cc_final: 0.7226 (tp30) REVERT: R 67 LYS cc_start: 0.8127 (tttt) cc_final: 0.7424 (mtpp) REVERT: R 71 TYR cc_start: 0.7496 (m-80) cc_final: 0.7289 (m-80) REVERT: R 88 ARG cc_start: 0.7020 (ttm-80) cc_final: 0.6222 (ttm-80) REVERT: R 105 LYS cc_start: 0.8135 (mmmt) cc_final: 0.7842 (mmmt) REVERT: R 107 ARG cc_start: 0.7782 (tpp-160) cc_final: 0.7233 (tpp-160) REVERT: R 108 ASN cc_start: 0.8490 (m-40) cc_final: 0.8145 (t0) REVERT: R 111 LEU cc_start: 0.7743 (mt) cc_final: 0.7445 (mt) REVERT: S 18 LYS cc_start: 0.8059 (tttp) cc_final: 0.7653 (ttmm) REVERT: S 22 GLU cc_start: 0.7719 (tp30) cc_final: 0.7252 (tp30) REVERT: S 25 ARG cc_start: 0.8131 (tpt-90) cc_final: 0.7656 (ttt180) REVERT: S 105 LYS cc_start: 0.8355 (mmmt) cc_final: 0.7981 (mmmt) REVERT: T 16 VAL cc_start: 0.8515 (m) cc_final: 0.8200 (p) REVERT: T 22 GLU cc_start: 0.7567 (tp30) cc_final: 0.7354 (tp30) REVERT: T 29 CYS cc_start: 0.7549 (p) cc_final: 0.7244 (t) REVERT: T 67 LYS cc_start: 0.8121 (tttt) cc_final: 0.7762 (ttmm) REVERT: T 105 LYS cc_start: 0.8184 (tppt) cc_final: 0.7488 (tppt) REVERT: T 107 ARG cc_start: 0.7609 (tpp-160) cc_final: 0.7129 (tpp-160) REVERT: T 108 ASN cc_start: 0.8462 (t0) cc_final: 0.8027 (t0) REVERT: T 110 LYS cc_start: 0.8876 (tttp) cc_final: 0.8083 (tttt) REVERT: U 15 GLU cc_start: 0.8086 (mp0) cc_final: 0.7675 (mp0) REVERT: U 18 LYS cc_start: 0.8286 (mtmt) cc_final: 0.7972 (mtmt) REVERT: U 41 LEU cc_start: 0.8190 (mp) cc_final: 0.7926 (mp) REVERT: U 48 SER cc_start: 0.7155 (t) cc_final: 0.6892 (p) REVERT: U 104 LEU cc_start: 0.8308 (mt) cc_final: 0.8069 (mt) REVERT: U 107 ARG cc_start: 0.7652 (tpp-160) cc_final: 0.6933 (tpp-160) REVERT: U 110 LYS cc_start: 0.8732 (ttmt) cc_final: 0.8430 (ttmt) REVERT: V 36 ARG cc_start: 0.7363 (ptp90) cc_final: 0.6877 (ptp90) REVERT: V 42 ARG cc_start: 0.7777 (ttt-90) cc_final: 0.7389 (ttt90) REVERT: V 54 GLU cc_start: 0.7584 (tt0) cc_final: 0.7300 (tt0) REVERT: V 67 LYS cc_start: 0.7948 (ttmm) cc_final: 0.7239 (ttmt) REVERT: V 77 LYS cc_start: 0.8186 (mtmm) cc_final: 0.7782 (mtpp) REVERT: V 112 GLU cc_start: 0.7788 (mm-30) cc_final: 0.7186 (mm-30) outliers start: 1 outliers final: 0 residues processed: 1608 average time/residue: 0.5152 time to fit residues: 1252.6796 Evaluate side-chains 1575 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1575 time to evaluate : 4.475 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 347 optimal weight: 2.9990 chunk 365 optimal weight: 4.9990 chunk 333 optimal weight: 0.9980 chunk 355 optimal weight: 1.9990 chunk 214 optimal weight: 0.2980 chunk 154 optimal weight: 8.9990 chunk 279 optimal weight: 1.9990 chunk 109 optimal weight: 4.9990 chunk 321 optimal weight: 0.9980 chunk 336 optimal weight: 0.9990 chunk 354 optimal weight: 0.9980 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** o 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 31 ASN ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 37 HIS F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 HIS ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 HIS N 73 GLN ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN P 37 HIS ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 HIS ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 37 HIS ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6533 moved from start: 0.6208 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 34804 Z= 0.171 Angle : 0.708 12.817 46618 Z= 0.372 Chirality : 0.045 0.285 5478 Planarity : 0.004 0.069 5962 Dihedral : 6.543 89.307 4642 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 14.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.05 % Favored : 91.95 % Rotamer: Outliers : 0.03 % Allowed : 0.64 % Favored : 99.34 % 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: -0.39 (0.14), residues: 4136 helix: 0.44 (0.10), residues: 3080 sheet: None (None), residues: 0 loop : -2.23 (0.20), residues: 1056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP s 54 HIS 0.006 0.001 HIS R 37 PHE 0.027 0.002 PHE k 109 TYR 0.024 0.002 TYR E 27 ARG 0.007 0.000 ARG E 49 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1599 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1598 time to evaluate : 4.495 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 75 GLU cc_start: 0.7082 (mp0) cc_final: 0.6737 (mp0) REVERT: b 39 ARG cc_start: 0.8325 (mtt-85) cc_final: 0.7823 (mtt-85) REVERT: b 59 GLU cc_start: 0.7708 (pp20) cc_final: 0.7379 (pp20) REVERT: b 75 GLU cc_start: 0.7030 (mp0) cc_final: 0.6655 (mp0) REVERT: b 79 LEU cc_start: 0.7152 (mt) cc_final: 0.6918 (mt) REVERT: b 85 GLU cc_start: 0.6306 (mm-30) cc_final: 0.6074 (mm-30) REVERT: b 96 MET cc_start: 0.7945 (mtp) cc_final: 0.7636 (mtp) REVERT: c 45 LEU cc_start: 0.8880 (mt) cc_final: 0.8638 (mt) REVERT: c 75 GLU cc_start: 0.6367 (mp0) cc_final: 0.5905 (mp0) REVERT: c 79 LEU cc_start: 0.7289 (mt) cc_final: 0.7021 (mt) REVERT: c 96 MET cc_start: 0.7648 (mtp) cc_final: 0.7279 (mtp) REVERT: d 75 GLU cc_start: 0.6998 (mp0) cc_final: 0.6442 (pm20) REVERT: d 76 GLN cc_start: 0.6498 (mt0) cc_final: 0.6096 (mt0) REVERT: d 79 LEU cc_start: 0.7229 (mt) cc_final: 0.6895 (mp) REVERT: d 94 LYS cc_start: 0.8008 (mmpt) cc_final: 0.7798 (mmpt) REVERT: d 96 MET cc_start: 0.7516 (mtp) cc_final: 0.7264 (mtp) REVERT: e 94 LYS cc_start: 0.7835 (mmtt) cc_final: 0.7447 (mmtt) REVERT: e 96 MET cc_start: 0.7248 (mtm) cc_final: 0.6941 (mtm) REVERT: e 98 GLU cc_start: 0.7703 (mt-10) cc_final: 0.7387 (mt-10) REVERT: e 113 MET cc_start: 0.7232 (mmm) cc_final: 0.6830 (mmm) REVERT: f 39 ARG cc_start: 0.7979 (mtt-85) cc_final: 0.7683 (mtt-85) REVERT: f 96 MET cc_start: 0.7809 (mtm) cc_final: 0.7435 (mtm) REVERT: f 113 MET cc_start: 0.7314 (mmm) cc_final: 0.6644 (mmm) REVERT: g 35 GLU cc_start: 0.7503 (tp30) cc_final: 0.7198 (tp30) REVERT: g 96 MET cc_start: 0.7039 (mtp) cc_final: 0.6816 (mtp) REVERT: g 105 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7904 (mt-10) REVERT: h 35 GLU cc_start: 0.7846 (tp30) cc_final: 0.7339 (tp30) REVERT: h 96 MET cc_start: 0.7061 (mtm) cc_final: 0.6789 (mtm) REVERT: i 33 LEU cc_start: 0.6828 (mt) cc_final: 0.6605 (mt) REVERT: i 35 GLU cc_start: 0.7678 (tp30) cc_final: 0.7383 (tp30) REVERT: i 44 LEU cc_start: 0.8348 (tp) cc_final: 0.8081 (tp) REVERT: i 45 LEU cc_start: 0.8487 (mt) cc_final: 0.8267 (mt) REVERT: i 54 TRP cc_start: 0.7467 (p-90) cc_final: 0.6977 (p-90) REVERT: i 90 LEU cc_start: 0.7468 (tp) cc_final: 0.7208 (tp) REVERT: i 94 LYS cc_start: 0.7906 (mmtm) cc_final: 0.7637 (mmtm) REVERT: i 96 MET cc_start: 0.6937 (mtm) cc_final: 0.6690 (mtm) REVERT: i 105 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7966 (mt-10) REVERT: j 92 LEU cc_start: 0.7656 (tp) cc_final: 0.7430 (tp) REVERT: j 94 LYS cc_start: 0.8039 (mmmt) cc_final: 0.7720 (mmmt) REVERT: j 110 LEU cc_start: 0.8500 (mt) cc_final: 0.8237 (mt) REVERT: k 40 ARG cc_start: 0.8204 (tpp80) cc_final: 0.7672 (tpp80) REVERT: k 72 LEU cc_start: 0.6313 (tp) cc_final: 0.6002 (tp) REVERT: k 75 GLU cc_start: 0.7151 (mp0) cc_final: 0.6635 (mp0) REVERT: k 105 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7634 (mt-10) REVERT: l 37 LEU cc_start: 0.8338 (mt) cc_final: 0.8115 (mt) REVERT: l 40 ARG cc_start: 0.8012 (tpp80) cc_final: 0.7251 (tpp80) REVERT: l 110 LEU cc_start: 0.8107 (mt) cc_final: 0.7901 (mt) REVERT: m 79 LEU cc_start: 0.7353 (mt) cc_final: 0.6943 (mt) REVERT: m 80 LYS cc_start: 0.8118 (mmtt) cc_final: 0.7219 (mmtt) REVERT: m 94 LYS cc_start: 0.8242 (tptt) cc_final: 0.7913 (tptt) REVERT: n 35 GLU cc_start: 0.7063 (tp30) cc_final: 0.6547 (tp30) REVERT: n 113 MET cc_start: 0.7995 (tpt) cc_final: 0.7397 (tpt) REVERT: o 90 LEU cc_start: 0.7783 (tp) cc_final: 0.7208 (tp) REVERT: o 94 LYS cc_start: 0.7509 (mmpt) cc_final: 0.7242 (mmpt) REVERT: o 113 MET cc_start: 0.7938 (tpt) cc_final: 0.7732 (tpt) REVERT: p 96 MET cc_start: 0.5610 (mmp) cc_final: 0.4846 (ptp) REVERT: q 94 LYS cc_start: 0.7683 (mmtt) cc_final: 0.7371 (mmtt) REVERT: r 76 GLN cc_start: 0.6208 (mp10) cc_final: 0.5811 (mp10) REVERT: r 94 LYS cc_start: 0.7570 (mmtt) cc_final: 0.7344 (mmtt) REVERT: s 93 LEU cc_start: 0.8236 (mp) cc_final: 0.7903 (mp) REVERT: s 94 LYS cc_start: 0.8392 (tptm) cc_final: 0.8077 (tptm) REVERT: s 96 MET cc_start: 0.7558 (mtp) cc_final: 0.7073 (mtm) REVERT: s 113 MET cc_start: 0.8276 (tpt) cc_final: 0.7623 (tpt) REVERT: t 54 TRP cc_start: 0.8120 (p-90) cc_final: 0.7800 (p-90) REVERT: t 74 LEU cc_start: 0.8082 (mt) cc_final: 0.7833 (mt) REVERT: t 78 SER cc_start: 0.7866 (t) cc_final: 0.7324 (p) REVERT: t 113 MET cc_start: 0.8172 (tpt) cc_final: 0.7833 (tpt) REVERT: u 39 ARG cc_start: 0.7871 (mtt-85) cc_final: 0.7361 (mtt-85) REVERT: u 55 ARG cc_start: 0.6898 (mmm-85) cc_final: 0.6351 (mmm-85) REVERT: u 96 MET cc_start: 0.7919 (mtp) cc_final: 0.7495 (mtp) REVERT: u 113 MET cc_start: 0.7487 (mmm) cc_final: 0.6672 (mmm) REVERT: v 39 ARG cc_start: 0.7297 (mtt180) cc_final: 0.7082 (mtt180) REVERT: v 55 ARG cc_start: 0.7193 (mmm-85) cc_final: 0.6850 (mmm-85) REVERT: v 79 LEU cc_start: 0.6756 (mt) cc_final: 0.6548 (mt) REVERT: v 113 MET cc_start: 0.7296 (mmm) cc_final: 0.6935 (mmm) REVERT: A 12 ASP cc_start: 0.7808 (p0) cc_final: 0.7594 (p0) REVERT: A 13 LEU cc_start: 0.7821 (pp) cc_final: 0.7504 (mp) REVERT: A 15 GLU cc_start: 0.7705 (mt-10) cc_final: 0.7343 (mt-10) REVERT: A 17 LYS cc_start: 0.8413 (mttt) cc_final: 0.8041 (mttm) REVERT: A 18 LYS cc_start: 0.8520 (ttmm) cc_final: 0.8197 (ttmm) REVERT: A 22 GLU cc_start: 0.7933 (tp30) cc_final: 0.7469 (tp30) REVERT: A 23 ASN cc_start: 0.7857 (m-40) cc_final: 0.7641 (m-40) REVERT: A 74 GLU cc_start: 0.7135 (mp0) cc_final: 0.6524 (mp0) REVERT: A 77 LYS cc_start: 0.7103 (mmmm) cc_final: 0.6674 (ttmm) REVERT: A 102 GLU cc_start: 0.6354 (tp30) cc_final: 0.6126 (tp30) REVERT: A 107 ARG cc_start: 0.7626 (tpm170) cc_final: 0.6561 (tpm170) REVERT: A 108 ASN cc_start: 0.8113 (m-40) cc_final: 0.7450 (t0) REVERT: A 111 LEU cc_start: 0.7680 (mt) cc_final: 0.7203 (mt) REVERT: B 12 ASP cc_start: 0.7612 (p0) cc_final: 0.7154 (p0) REVERT: B 15 GLU cc_start: 0.7530 (mt-10) cc_final: 0.7236 (mt-10) REVERT: B 22 GLU cc_start: 0.7853 (mm-30) cc_final: 0.7410 (mm-30) REVERT: B 23 ASN cc_start: 0.7914 (m110) cc_final: 0.7684 (m110) REVERT: B 29 CYS cc_start: 0.8108 (m) cc_final: 0.7292 (p) REVERT: B 42 ARG cc_start: 0.7350 (mtp-110) cc_final: 0.7010 (mmt180) REVERT: B 67 LYS cc_start: 0.7034 (mtmt) cc_final: 0.6680 (mtpt) REVERT: B 74 GLU cc_start: 0.7101 (mt-10) cc_final: 0.6822 (mp0) REVERT: B 87 ARG cc_start: 0.7001 (ttp80) cc_final: 0.6744 (ttp80) REVERT: B 107 ARG cc_start: 0.8105 (tpp-160) cc_final: 0.7743 (tpp-160) REVERT: C 17 LYS cc_start: 0.8336 (mttm) cc_final: 0.7854 (mttm) REVERT: C 28 LEU cc_start: 0.7540 (tp) cc_final: 0.7250 (tp) REVERT: C 35 GLU cc_start: 0.7031 (mp0) cc_final: 0.6801 (mp0) REVERT: C 41 LEU cc_start: 0.7443 (mp) cc_final: 0.7205 (mp) REVERT: C 42 ARG cc_start: 0.7404 (mtp-110) cc_final: 0.6993 (mpt180) REVERT: C 53 GLU cc_start: 0.7343 (mp0) cc_final: 0.6449 (mp0) REVERT: C 77 LYS cc_start: 0.7897 (tppp) cc_final: 0.7624 (tppp) REVERT: D 15 GLU cc_start: 0.7368 (mt-10) cc_final: 0.7155 (mt-10) REVERT: D 23 ASN cc_start: 0.8026 (m-40) cc_final: 0.7622 (m-40) REVERT: D 28 LEU cc_start: 0.7396 (tp) cc_final: 0.7144 (tp) REVERT: D 35 GLU cc_start: 0.6665 (mp0) cc_final: 0.6355 (mp0) REVERT: D 51 ASP cc_start: 0.7645 (m-30) cc_final: 0.7390 (m-30) REVERT: D 67 LYS cc_start: 0.7422 (tppp) cc_final: 0.7219 (tppp) REVERT: D 77 LYS cc_start: 0.6820 (mmmm) cc_final: 0.6495 (mmmm) REVERT: D 79 LEU cc_start: 0.7601 (mt) cc_final: 0.7349 (mt) REVERT: D 84 GLU cc_start: 0.6725 (pp20) cc_final: 0.6396 (pp20) REVERT: D 104 LEU cc_start: 0.7844 (mt) cc_final: 0.7614 (mt) REVERT: D 105 LYS cc_start: 0.7543 (mmmt) cc_final: 0.6864 (mmmt) REVERT: D 108 ASN cc_start: 0.7837 (m-40) cc_final: 0.7221 (m-40) REVERT: E 15 GLU cc_start: 0.7800 (mt-10) cc_final: 0.7404 (mt-10) REVERT: E 16 VAL cc_start: 0.8572 (m) cc_final: 0.8282 (p) REVERT: E 22 GLU cc_start: 0.7328 (tp30) cc_final: 0.6701 (tp30) REVERT: E 23 ASN cc_start: 0.7860 (m110) cc_final: 0.7557 (m-40) REVERT: E 28 LEU cc_start: 0.8058 (tp) cc_final: 0.7635 (tp) REVERT: E 29 CYS cc_start: 0.7974 (m) cc_final: 0.7036 (p) REVERT: E 35 GLU cc_start: 0.7012 (pm20) cc_final: 0.5462 (pm20) REVERT: E 51 ASP cc_start: 0.7926 (m-30) cc_final: 0.7674 (m-30) REVERT: E 54 GLU cc_start: 0.7697 (tt0) cc_final: 0.7237 (tt0) REVERT: E 58 ARG cc_start: 0.7052 (mpt90) cc_final: 0.6829 (mpt90) REVERT: E 62 ARG cc_start: 0.7574 (ttm-80) cc_final: 0.6906 (ttm-80) REVERT: E 67 LYS cc_start: 0.7906 (ttmm) cc_final: 0.7500 (ttmt) REVERT: E 105 LYS cc_start: 0.7530 (mmmt) cc_final: 0.6902 (mmmt) REVERT: E 107 ARG cc_start: 0.7538 (tpm170) cc_final: 0.7113 (tpm170) REVERT: F 18 LYS cc_start: 0.8419 (mtmt) cc_final: 0.8026 (mtmt) REVERT: F 22 GLU cc_start: 0.7458 (mm-30) cc_final: 0.6640 (mm-30) REVERT: F 38 PHE cc_start: 0.6002 (m-80) cc_final: 0.5772 (m-80) REVERT: F 62 ARG cc_start: 0.7516 (ttm170) cc_final: 0.7140 (ttm170) REVERT: F 74 GLU cc_start: 0.7362 (mm-30) cc_final: 0.6741 (mm-30) REVERT: F 84 GLU cc_start: 0.7233 (tp30) cc_final: 0.6787 (tp30) REVERT: F 105 LYS cc_start: 0.7807 (mmmt) cc_final: 0.7155 (mmmt) REVERT: F 107 ARG cc_start: 0.7864 (tpp-160) cc_final: 0.7312 (tpp-160) REVERT: F 111 LEU cc_start: 0.8459 (tt) cc_final: 0.8046 (tt) REVERT: G 16 VAL cc_start: 0.8864 (m) cc_final: 0.8641 (p) REVERT: G 22 GLU cc_start: 0.7535 (tp30) cc_final: 0.6942 (tp30) REVERT: G 37 HIS cc_start: 0.7288 (m170) cc_final: 0.6959 (m170) REVERT: G 49 ARG cc_start: 0.5724 (ttt90) cc_final: 0.5009 (ttt90) REVERT: G 51 ASP cc_start: 0.7445 (m-30) cc_final: 0.6971 (m-30) REVERT: G 53 GLU cc_start: 0.7001 (mp0) cc_final: 0.6329 (mp0) REVERT: G 87 ARG cc_start: 0.6730 (ttt90) cc_final: 0.6372 (ttt-90) REVERT: G 99 ILE cc_start: 0.7668 (pt) cc_final: 0.7371 (mt) REVERT: G 107 ARG cc_start: 0.7455 (tpp-160) cc_final: 0.7044 (tpp-160) REVERT: G 108 ASN cc_start: 0.7547 (m-40) cc_final: 0.7011 (m-40) REVERT: G 112 GLU cc_start: 0.7398 (mm-30) cc_final: 0.7135 (mm-30) REVERT: G 113 HIS cc_start: 0.7142 (t70) cc_final: 0.6844 (t70) REVERT: H 29 CYS cc_start: 0.6874 (m) cc_final: 0.6139 (p) REVERT: H 52 THR cc_start: 0.7504 (p) cc_final: 0.6828 (p) REVERT: H 53 GLU cc_start: 0.6838 (mp0) cc_final: 0.6133 (mp0) REVERT: H 58 ARG cc_start: 0.7010 (ptp-110) cc_final: 0.6532 (ptp90) REVERT: H 72 LEU cc_start: 0.7437 (mt) cc_final: 0.7174 (mt) REVERT: H 107 ARG cc_start: 0.7592 (tpp-160) cc_final: 0.7216 (tpp-160) REVERT: H 110 LYS cc_start: 0.8007 (ttmm) cc_final: 0.7127 (ttpt) REVERT: I 12 ASP cc_start: 0.6709 (p0) cc_final: 0.6139 (p0) REVERT: I 15 GLU cc_start: 0.7709 (mt-10) cc_final: 0.7411 (mt-10) REVERT: I 37 HIS cc_start: 0.6860 (m-70) cc_final: 0.6571 (m170) REVERT: I 51 ASP cc_start: 0.7386 (m-30) cc_final: 0.6920 (m-30) REVERT: I 55 ILE cc_start: 0.8414 (mt) cc_final: 0.8163 (mt) REVERT: I 74 GLU cc_start: 0.7355 (mp0) cc_final: 0.7008 (mp0) REVERT: I 79 LEU cc_start: 0.7895 (mt) cc_final: 0.7625 (mt) REVERT: I 88 ARG cc_start: 0.6239 (mtp180) cc_final: 0.5300 (mtp180) REVERT: I 106 LEU cc_start: 0.8496 (tp) cc_final: 0.8232 (tp) REVERT: J 12 ASP cc_start: 0.7413 (p0) cc_final: 0.7044 (p0) REVERT: J 13 LEU cc_start: 0.8659 (pp) cc_final: 0.8113 (pp) REVERT: J 15 GLU cc_start: 0.7456 (mt-10) cc_final: 0.7207 (mt-10) REVERT: J 17 LYS cc_start: 0.8389 (mttm) cc_final: 0.7973 (mttm) REVERT: J 29 CYS cc_start: 0.7675 (p) cc_final: 0.7442 (p) REVERT: J 35 GLU cc_start: 0.6602 (mp0) cc_final: 0.6316 (mp0) REVERT: J 48 SER cc_start: 0.6102 (t) cc_final: 0.5589 (p) REVERT: J 74 GLU cc_start: 0.7042 (mt-10) cc_final: 0.6833 (mt-10) REVERT: J 77 LYS cc_start: 0.7222 (tttt) cc_final: 0.6887 (ttpp) REVERT: J 84 GLU cc_start: 0.6564 (tp30) cc_final: 0.6265 (tp30) REVERT: J 104 LEU cc_start: 0.7958 (mt) cc_final: 0.7575 (mt) REVERT: J 108 ASN cc_start: 0.7290 (m110) cc_final: 0.7056 (m110) REVERT: J 111 LEU cc_start: 0.7331 (mt) cc_final: 0.7117 (mt) REVERT: K 12 ASP cc_start: 0.7433 (p0) cc_final: 0.7085 (p0) REVERT: K 15 GLU cc_start: 0.7774 (mt-10) cc_final: 0.7562 (mt-10) REVERT: K 18 LYS cc_start: 0.8260 (mtmt) cc_final: 0.7841 (mtmt) REVERT: K 23 ASN cc_start: 0.8186 (m110) cc_final: 0.7886 (t0) REVERT: K 42 ARG cc_start: 0.7668 (mtp-110) cc_final: 0.7273 (mtp-110) REVERT: K 67 LYS cc_start: 0.8539 (tttt) cc_final: 0.8148 (ttmt) REVERT: K 87 ARG cc_start: 0.7788 (ttp80) cc_final: 0.7211 (ttp80) REVERT: K 107 ARG cc_start: 0.7773 (tpp-160) cc_final: 0.7547 (tpp-160) REVERT: K 111 LEU cc_start: 0.7352 (mt) cc_final: 0.6213 (mt) REVERT: L 18 LYS cc_start: 0.8282 (ttpt) cc_final: 0.8064 (ttpt) REVERT: L 23 ASN cc_start: 0.8403 (m-40) cc_final: 0.8004 (t0) REVERT: L 38 PHE cc_start: 0.6300 (m-10) cc_final: 0.5171 (m-10) REVERT: L 53 GLU cc_start: 0.6945 (tp30) cc_final: 0.6667 (tp30) REVERT: L 67 LYS cc_start: 0.8276 (tttt) cc_final: 0.7600 (mttt) REVERT: L 87 ARG cc_start: 0.7646 (tmt-80) cc_final: 0.7440 (tmt-80) REVERT: L 88 ARG cc_start: 0.7190 (mtp85) cc_final: 0.6990 (mtp85) REVERT: L 101 ASP cc_start: 0.7258 (t0) cc_final: 0.6477 (m-30) REVERT: L 102 GLU cc_start: 0.7367 (mt-10) cc_final: 0.7076 (mt-10) REVERT: L 104 LEU cc_start: 0.7996 (mt) cc_final: 0.7686 (mt) REVERT: L 107 ARG cc_start: 0.7896 (mmp-170) cc_final: 0.7504 (mmp-170) REVERT: L 110 LYS cc_start: 0.8527 (ttpt) cc_final: 0.8080 (ttpt) REVERT: L 112 GLU cc_start: 0.7392 (mm-30) cc_final: 0.7095 (mm-30) REVERT: M 13 LEU cc_start: 0.8251 (pp) cc_final: 0.7669 (pp) REVERT: M 15 GLU cc_start: 0.7323 (mt-10) cc_final: 0.7090 (mt-10) REVERT: M 17 LYS cc_start: 0.8578 (mttp) cc_final: 0.8270 (mttp) REVERT: M 18 LYS cc_start: 0.8303 (mtmt) cc_final: 0.7849 (mtmt) REVERT: M 35 GLU cc_start: 0.6767 (mp0) cc_final: 0.6510 (mp0) REVERT: M 47 LEU cc_start: 0.7473 (mp) cc_final: 0.7252 (mt) REVERT: M 67 LYS cc_start: 0.8109 (tttt) cc_final: 0.7530 (ttpt) REVERT: M 101 ASP cc_start: 0.7467 (m-30) cc_final: 0.7109 (m-30) REVERT: M 104 LEU cc_start: 0.8062 (mt) cc_final: 0.7770 (mt) REVERT: N 12 ASP cc_start: 0.7028 (p0) cc_final: 0.6706 (p0) REVERT: N 13 LEU cc_start: 0.8395 (pp) cc_final: 0.7506 (pp) REVERT: N 15 GLU cc_start: 0.7442 (mt-10) cc_final: 0.7215 (mt-10) REVERT: N 17 LYS cc_start: 0.8345 (mttp) cc_final: 0.8140 (mttp) REVERT: N 24 LEU cc_start: 0.8562 (mp) cc_final: 0.8225 (mt) REVERT: N 32 ILE cc_start: 0.6495 (mt) cc_final: 0.6177 (mm) REVERT: N 67 LYS cc_start: 0.7657 (tttt) cc_final: 0.7212 (tttt) REVERT: N 71 TYR cc_start: 0.7381 (m-10) cc_final: 0.6770 (m-10) REVERT: N 88 ARG cc_start: 0.6917 (mtt-85) cc_final: 0.6632 (mtt-85) REVERT: N 101 ASP cc_start: 0.7461 (t70) cc_final: 0.7258 (t0) REVERT: N 104 LEU cc_start: 0.8354 (mt) cc_final: 0.7998 (mt) REVERT: N 107 ARG cc_start: 0.8089 (tpp-160) cc_final: 0.6979 (tpp-160) REVERT: O 15 GLU cc_start: 0.7347 (mt-10) cc_final: 0.7117 (mt-10) REVERT: O 50 GLU cc_start: 0.6605 (tt0) cc_final: 0.6288 (tt0) REVERT: O 52 THR cc_start: 0.8049 (p) cc_final: 0.7831 (p) REVERT: O 53 GLU cc_start: 0.7230 (mm-30) cc_final: 0.6656 (mm-30) REVERT: O 67 LYS cc_start: 0.7573 (tttt) cc_final: 0.6978 (mtpp) REVERT: O 101 ASP cc_start: 0.7297 (t70) cc_final: 0.7092 (t0) REVERT: O 107 ARG cc_start: 0.7594 (mmp-170) cc_final: 0.7356 (mmp-170) REVERT: P 15 GLU cc_start: 0.7561 (mt-10) cc_final: 0.7339 (mt-10) REVERT: P 35 GLU cc_start: 0.7413 (pm20) cc_final: 0.7132 (pm20) REVERT: P 48 SER cc_start: 0.6707 (t) cc_final: 0.5900 (t) REVERT: P 51 ASP cc_start: 0.7204 (m-30) cc_final: 0.6811 (m-30) REVERT: P 70 ASP cc_start: 0.6441 (t0) cc_final: 0.5943 (t0) REVERT: P 77 LYS cc_start: 0.7922 (tttt) cc_final: 0.7599 (ttmm) REVERT: P 108 ASN cc_start: 0.7991 (t0) cc_final: 0.7619 (t0) REVERT: Q 61 SER cc_start: 0.8361 (m) cc_final: 0.7906 (m) REVERT: Q 101 ASP cc_start: 0.8006 (t70) cc_final: 0.7712 (t0) REVERT: Q 107 ARG cc_start: 0.8070 (tpp-160) cc_final: 0.7685 (tpp-160) REVERT: R 16 VAL cc_start: 0.8487 (m) cc_final: 0.8173 (p) REVERT: R 22 GLU cc_start: 0.7617 (tp30) cc_final: 0.7211 (tp30) REVERT: R 49 ARG cc_start: 0.6058 (ttt-90) cc_final: 0.5827 (ttt-90) REVERT: R 61 SER cc_start: 0.8387 (t) cc_final: 0.7247 (m) REVERT: R 64 ARG cc_start: 0.6907 (mtt180) cc_final: 0.6688 (mtt180) REVERT: R 67 LYS cc_start: 0.8113 (tttt) cc_final: 0.7413 (mtpp) REVERT: R 71 TYR cc_start: 0.7400 (m-80) cc_final: 0.7194 (m-80) REVERT: R 95 LEU cc_start: 0.6003 (tp) cc_final: 0.5775 (tp) REVERT: R 105 LYS cc_start: 0.8115 (mmmt) cc_final: 0.7798 (mmmt) REVERT: R 107 ARG cc_start: 0.7858 (tpp-160) cc_final: 0.7218 (tpp-160) REVERT: R 111 LEU cc_start: 0.7711 (mt) cc_final: 0.7418 (mt) REVERT: S 18 LYS cc_start: 0.8049 (tttp) cc_final: 0.7641 (ttmm) REVERT: S 22 GLU cc_start: 0.7735 (tp30) cc_final: 0.7271 (tp30) REVERT: S 25 ARG cc_start: 0.8114 (tpt-90) cc_final: 0.7473 (ttt180) REVERT: S 36 ARG cc_start: 0.7007 (ptt90) cc_final: 0.6584 (ptt90) REVERT: T 16 VAL cc_start: 0.8502 (m) cc_final: 0.8198 (p) REVERT: T 22 GLU cc_start: 0.7571 (tp30) cc_final: 0.7327 (tp30) REVERT: T 29 CYS cc_start: 0.7462 (p) cc_final: 0.7098 (t) REVERT: T 67 LYS cc_start: 0.8164 (tttt) cc_final: 0.7693 (ttmm) REVERT: T 105 LYS cc_start: 0.8262 (tppt) cc_final: 0.7532 (tppt) REVERT: T 107 ARG cc_start: 0.7562 (tpp-160) cc_final: 0.7098 (tpp-160) REVERT: T 108 ASN cc_start: 0.8458 (t0) cc_final: 0.8125 (t0) REVERT: T 110 LYS cc_start: 0.8898 (tttp) cc_final: 0.8016 (tttt) REVERT: U 15 GLU cc_start: 0.8056 (mp0) cc_final: 0.7716 (mp0) REVERT: U 18 LYS cc_start: 0.8259 (mtmt) cc_final: 0.7937 (mtmt) REVERT: U 41 LEU cc_start: 0.8245 (mp) cc_final: 0.7921 (mp) REVERT: U 48 SER cc_start: 0.7241 (t) cc_final: 0.6954 (p) REVERT: U 102 GLU cc_start: 0.7516 (tp30) cc_final: 0.6987 (tp30) REVERT: U 104 LEU cc_start: 0.8233 (mt) cc_final: 0.7991 (mt) REVERT: U 107 ARG cc_start: 0.7623 (tpp-160) cc_final: 0.6902 (tpp-160) REVERT: U 110 LYS cc_start: 0.8742 (ttmt) cc_final: 0.8442 (ttmt) REVERT: V 42 ARG cc_start: 0.7721 (ttt-90) cc_final: 0.7423 (ttt90) REVERT: V 54 GLU cc_start: 0.7549 (tt0) cc_final: 0.7237 (tt0) REVERT: V 67 LYS cc_start: 0.7912 (ttmm) cc_final: 0.7164 (ttmt) REVERT: V 77 LYS cc_start: 0.8165 (mtmm) cc_final: 0.7797 (mtpp) REVERT: V 102 GLU cc_start: 0.7195 (tp30) cc_final: 0.6920 (tp30) REVERT: V 112 GLU cc_start: 0.7791 (mm-30) cc_final: 0.7184 (mm-30) outliers start: 1 outliers final: 0 residues processed: 1598 average time/residue: 0.5138 time to fit residues: 1243.1288 Evaluate side-chains 1564 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1564 time to evaluate : 3.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 233 optimal weight: 0.9980 chunk 376 optimal weight: 1.9990 chunk 229 optimal weight: 0.2980 chunk 178 optimal weight: 0.5980 chunk 261 optimal weight: 0.8980 chunk 394 optimal weight: 6.9990 chunk 363 optimal weight: 4.9990 chunk 314 optimal weight: 0.9990 chunk 32 optimal weight: 30.0000 chunk 242 optimal weight: 2.9990 chunk 192 optimal weight: 0.0470 overall best weight: 0.5678 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: p 31 ASN ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 37 HIS F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 HIS ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 73 GLN N 73 GLN ** O 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN P 40 HIS ** Q 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 HIS ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6504 moved from start: 0.6417 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 34804 Z= 0.162 Angle : 0.702 13.131 46618 Z= 0.367 Chirality : 0.045 0.279 5478 Planarity : 0.004 0.044 5962 Dihedral : 6.476 89.182 4642 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 13.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.12 % Favored : 91.88 % Rotamer: Outliers : 0.05 % Allowed : 0.26 % Favored : 99.69 % 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: -0.25 (0.14), residues: 4136 helix: 0.52 (0.10), residues: 3058 sheet: None (None), residues: 0 loop : -2.02 (0.20), residues: 1078 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP s 54 HIS 0.007 0.001 HIS L 37 PHE 0.027 0.002 PHE k 109 TYR 0.025 0.001 TYR E 27 ARG 0.008 0.000 ARG E 49 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1600 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1598 time to evaluate : 4.560 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 75 GLU cc_start: 0.6942 (mp0) cc_final: 0.6724 (mp0) REVERT: a 113 MET cc_start: 0.7390 (tpt) cc_final: 0.6972 (tpt) REVERT: b 39 ARG cc_start: 0.8309 (mtt-85) cc_final: 0.7796 (mtt-85) REVERT: b 59 GLU cc_start: 0.7690 (pp20) cc_final: 0.7232 (pp20) REVERT: b 96 MET cc_start: 0.8031 (mtp) cc_final: 0.7692 (mtp) REVERT: c 45 LEU cc_start: 0.8883 (mt) cc_final: 0.8652 (mt) REVERT: c 75 GLU cc_start: 0.6355 (mp0) cc_final: 0.5904 (mp0) REVERT: c 79 LEU cc_start: 0.7291 (mt) cc_final: 0.7020 (mt) REVERT: c 96 MET cc_start: 0.7621 (mtp) cc_final: 0.7219 (mtp) REVERT: d 39 ARG cc_start: 0.8070 (mtt-85) cc_final: 0.7599 (mtt-85) REVERT: d 55 ARG cc_start: 0.7511 (mmm-85) cc_final: 0.7190 (mmm-85) REVERT: d 75 GLU cc_start: 0.6988 (mp0) cc_final: 0.6463 (pm20) REVERT: d 79 LEU cc_start: 0.7235 (mt) cc_final: 0.6885 (mp) REVERT: d 94 LYS cc_start: 0.8008 (mmpt) cc_final: 0.7807 (mmpt) REVERT: d 96 MET cc_start: 0.7642 (mtp) cc_final: 0.7343 (mtp) REVERT: e 94 LYS cc_start: 0.7835 (mmtt) cc_final: 0.7449 (mmtt) REVERT: e 96 MET cc_start: 0.7271 (mtm) cc_final: 0.6954 (mtm) REVERT: e 98 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7413 (mt-10) REVERT: e 113 MET cc_start: 0.7306 (mmm) cc_final: 0.6873 (mmm) REVERT: f 39 ARG cc_start: 0.7956 (mtt-85) cc_final: 0.7635 (mtt-85) REVERT: f 72 LEU cc_start: 0.7136 (tp) cc_final: 0.6919 (tp) REVERT: f 96 MET cc_start: 0.7794 (mtm) cc_final: 0.7433 (mtm) REVERT: f 113 MET cc_start: 0.7338 (mmm) cc_final: 0.6693 (mmm) REVERT: g 35 GLU cc_start: 0.7490 (tp30) cc_final: 0.7200 (tp30) REVERT: g 96 MET cc_start: 0.7132 (mtp) cc_final: 0.6882 (mtp) REVERT: g 105 GLU cc_start: 0.8296 (mt-10) cc_final: 0.7960 (mt-10) REVERT: g 113 MET cc_start: 0.7627 (ppp) cc_final: 0.7101 (ppp) REVERT: h 35 GLU cc_start: 0.7833 (tp30) cc_final: 0.7241 (tp30) REVERT: h 96 MET cc_start: 0.7098 (mtm) cc_final: 0.6796 (mtm) REVERT: i 33 LEU cc_start: 0.6894 (mt) cc_final: 0.6666 (mt) REVERT: i 35 GLU cc_start: 0.7695 (tp30) cc_final: 0.7375 (tp30) REVERT: i 44 LEU cc_start: 0.8407 (tp) cc_final: 0.8122 (tp) REVERT: i 45 LEU cc_start: 0.8491 (mt) cc_final: 0.8289 (mt) REVERT: i 54 TRP cc_start: 0.7456 (p-90) cc_final: 0.7061 (p-90) REVERT: i 96 MET cc_start: 0.6928 (mtm) cc_final: 0.6695 (mtm) REVERT: i 105 GLU cc_start: 0.8251 (mt-10) cc_final: 0.7934 (mt-10) REVERT: i 113 MET cc_start: 0.6854 (ppp) cc_final: 0.6499 (ppp) REVERT: j 92 LEU cc_start: 0.7809 (tp) cc_final: 0.7579 (tp) REVERT: j 94 LYS cc_start: 0.8027 (mmmt) cc_final: 0.7710 (mmmt) REVERT: j 110 LEU cc_start: 0.8505 (mt) cc_final: 0.8239 (mt) REVERT: k 40 ARG cc_start: 0.8174 (tpp80) cc_final: 0.7660 (tpp80) REVERT: k 72 LEU cc_start: 0.6329 (tp) cc_final: 0.6062 (tp) REVERT: k 75 GLU cc_start: 0.7147 (mp0) cc_final: 0.6703 (mp0) REVERT: k 105 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7492 (mt-10) REVERT: l 37 LEU cc_start: 0.8332 (mt) cc_final: 0.8105 (mt) REVERT: l 40 ARG cc_start: 0.7988 (tpp80) cc_final: 0.7240 (tpp80) REVERT: l 92 LEU cc_start: 0.7646 (tp) cc_final: 0.7429 (tp) REVERT: m 79 LEU cc_start: 0.7317 (mt) cc_final: 0.6951 (mt) REVERT: m 94 LYS cc_start: 0.8251 (tptt) cc_final: 0.7890 (tptt) REVERT: n 35 GLU cc_start: 0.7083 (tp30) cc_final: 0.6561 (tp30) REVERT: n 113 MET cc_start: 0.7870 (tpt) cc_final: 0.7424 (tpt) REVERT: o 90 LEU cc_start: 0.7819 (tp) cc_final: 0.7270 (tp) REVERT: o 94 LYS cc_start: 0.7390 (mmpt) cc_final: 0.7154 (mmpt) REVERT: p 96 MET cc_start: 0.5607 (mmp) cc_final: 0.4861 (ptp) REVERT: q 82 LEU cc_start: 0.8073 (mt) cc_final: 0.7868 (mt) REVERT: q 94 LYS cc_start: 0.7677 (mmtt) cc_final: 0.7384 (mmtt) REVERT: r 76 GLN cc_start: 0.6169 (mp10) cc_final: 0.5797 (mp10) REVERT: r 94 LYS cc_start: 0.7579 (mmtt) cc_final: 0.7357 (mmtt) REVERT: s 93 LEU cc_start: 0.8228 (mp) cc_final: 0.7891 (mp) REVERT: s 94 LYS cc_start: 0.8429 (tptm) cc_final: 0.8132 (tptm) REVERT: s 96 MET cc_start: 0.7565 (mtp) cc_final: 0.7076 (mtm) REVERT: s 113 MET cc_start: 0.8096 (tpt) cc_final: 0.7460 (tpt) REVERT: t 54 TRP cc_start: 0.8105 (p-90) cc_final: 0.7756 (p-90) REVERT: t 74 LEU cc_start: 0.8038 (mt) cc_final: 0.7818 (mt) REVERT: t 78 SER cc_start: 0.7819 (t) cc_final: 0.7335 (p) REVERT: t 113 MET cc_start: 0.8144 (tpt) cc_final: 0.7759 (tpt) REVERT: u 39 ARG cc_start: 0.7827 (mtt-85) cc_final: 0.7288 (mtt-85) REVERT: u 55 ARG cc_start: 0.6851 (mmm-85) cc_final: 0.6306 (mmm-85) REVERT: u 79 LEU cc_start: 0.7329 (mt) cc_final: 0.7125 (mt) REVERT: u 96 MET cc_start: 0.8059 (mtp) cc_final: 0.7622 (mtp) REVERT: u 113 MET cc_start: 0.7578 (mmm) cc_final: 0.6745 (mmm) REVERT: v 39 ARG cc_start: 0.7301 (mtt180) cc_final: 0.7067 (mtt180) REVERT: v 54 TRP cc_start: 0.7647 (p-90) cc_final: 0.7128 (p-90) REVERT: v 55 ARG cc_start: 0.7217 (mmm-85) cc_final: 0.6854 (mmm-85) REVERT: v 79 LEU cc_start: 0.6609 (mt) cc_final: 0.6356 (mt) REVERT: v 113 MET cc_start: 0.7333 (mmm) cc_final: 0.6918 (mmm) REVERT: A 12 ASP cc_start: 0.7811 (p0) cc_final: 0.7593 (p0) REVERT: A 13 LEU cc_start: 0.7813 (pp) cc_final: 0.7528 (mp) REVERT: A 15 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7317 (mt-10) REVERT: A 17 LYS cc_start: 0.8386 (mttt) cc_final: 0.8015 (mttm) REVERT: A 18 LYS cc_start: 0.8544 (ttmm) cc_final: 0.8266 (ttmm) REVERT: A 22 GLU cc_start: 0.7909 (tp30) cc_final: 0.7401 (tp30) REVERT: A 23 ASN cc_start: 0.7772 (m-40) cc_final: 0.7567 (m-40) REVERT: A 56 SER cc_start: 0.8327 (m) cc_final: 0.8121 (p) REVERT: A 71 TYR cc_start: 0.7469 (m-80) cc_final: 0.7043 (m-80) REVERT: A 74 GLU cc_start: 0.7177 (mp0) cc_final: 0.6547 (mp0) REVERT: A 77 LYS cc_start: 0.7022 (mmmm) cc_final: 0.6681 (ttmm) REVERT: A 84 GLU cc_start: 0.6203 (tp30) cc_final: 0.5349 (tp30) REVERT: A 102 GLU cc_start: 0.6360 (tp30) cc_final: 0.6083 (tp30) REVERT: A 107 ARG cc_start: 0.7642 (tpm170) cc_final: 0.6559 (tpm170) REVERT: A 108 ASN cc_start: 0.8101 (m-40) cc_final: 0.7431 (t0) REVERT: A 111 LEU cc_start: 0.7728 (mt) cc_final: 0.7216 (mt) REVERT: B 12 ASP cc_start: 0.7617 (p0) cc_final: 0.7024 (p0) REVERT: B 15 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7249 (mt-10) REVERT: B 17 LYS cc_start: 0.8224 (mttm) cc_final: 0.8008 (mttm) REVERT: B 23 ASN cc_start: 0.7883 (m110) cc_final: 0.7681 (m110) REVERT: B 29 CYS cc_start: 0.8106 (m) cc_final: 0.7150 (p) REVERT: B 41 LEU cc_start: 0.7562 (mp) cc_final: 0.7353 (mp) REVERT: B 42 ARG cc_start: 0.7430 (mtp-110) cc_final: 0.7021 (mmt180) REVERT: B 77 LYS cc_start: 0.6763 (mmmm) cc_final: 0.6557 (mmmm) REVERT: B 107 ARG cc_start: 0.8001 (tpp-160) cc_final: 0.7676 (tpp-160) REVERT: C 13 LEU cc_start: 0.8170 (mp) cc_final: 0.7130 (mp) REVERT: C 15 GLU cc_start: 0.7523 (mt-10) cc_final: 0.7296 (mt-10) REVERT: C 17 LYS cc_start: 0.8276 (mttm) cc_final: 0.7814 (mttm) REVERT: C 28 LEU cc_start: 0.7681 (tp) cc_final: 0.7459 (tp) REVERT: C 35 GLU cc_start: 0.7071 (mp0) cc_final: 0.6817 (mp0) REVERT: C 42 ARG cc_start: 0.7370 (mtp-110) cc_final: 0.6982 (mpt180) REVERT: C 53 GLU cc_start: 0.7349 (mp0) cc_final: 0.6446 (mp0) REVERT: C 54 GLU cc_start: 0.7124 (tt0) cc_final: 0.6906 (tt0) REVERT: C 69 LEU cc_start: 0.7883 (mp) cc_final: 0.7533 (mp) REVERT: C 70 ASP cc_start: 0.6148 (t0) cc_final: 0.5778 (t70) REVERT: D 23 ASN cc_start: 0.7975 (m-40) cc_final: 0.7698 (m-40) REVERT: D 35 GLU cc_start: 0.6614 (mp0) cc_final: 0.6300 (mp0) REVERT: D 51 ASP cc_start: 0.7622 (m-30) cc_final: 0.7405 (m-30) REVERT: D 84 GLU cc_start: 0.6800 (pp20) cc_final: 0.6556 (pp20) REVERT: D 104 LEU cc_start: 0.7822 (mt) cc_final: 0.7573 (mt) REVERT: D 105 LYS cc_start: 0.7517 (mmmt) cc_final: 0.6833 (mmmt) REVERT: D 108 ASN cc_start: 0.7828 (m-40) cc_final: 0.7201 (m-40) REVERT: E 15 GLU cc_start: 0.7803 (mt-10) cc_final: 0.7356 (mt-10) REVERT: E 16 VAL cc_start: 0.8582 (m) cc_final: 0.8292 (p) REVERT: E 22 GLU cc_start: 0.7327 (tp30) cc_final: 0.6652 (tp30) REVERT: E 23 ASN cc_start: 0.7832 (m110) cc_final: 0.7573 (m110) REVERT: E 28 LEU cc_start: 0.8069 (tp) cc_final: 0.7637 (tp) REVERT: E 29 CYS cc_start: 0.7991 (m) cc_final: 0.7165 (p) REVERT: E 35 GLU cc_start: 0.6991 (pm20) cc_final: 0.6280 (pm20) REVERT: E 49 ARG cc_start: 0.5943 (ttt-90) cc_final: 0.5740 (ttt-90) REVERT: E 105 LYS cc_start: 0.7459 (mmmt) cc_final: 0.6874 (mmmt) REVERT: E 107 ARG cc_start: 0.7513 (tpm170) cc_final: 0.7061 (tpm170) REVERT: F 22 GLU cc_start: 0.7371 (mm-30) cc_final: 0.6634 (mm-30) REVERT: F 62 ARG cc_start: 0.7383 (ttm170) cc_final: 0.7117 (ttm170) REVERT: F 74 GLU cc_start: 0.7370 (mm-30) cc_final: 0.6979 (mm-30) REVERT: F 84 GLU cc_start: 0.7282 (tp30) cc_final: 0.6825 (tp30) REVERT: F 105 LYS cc_start: 0.7815 (mmmt) cc_final: 0.7165 (mmmt) REVERT: F 107 ARG cc_start: 0.7891 (tpp-160) cc_final: 0.7340 (tpp-160) REVERT: F 111 LEU cc_start: 0.8443 (tt) cc_final: 0.8048 (tt) REVERT: G 16 VAL cc_start: 0.8896 (m) cc_final: 0.8632 (p) REVERT: G 22 GLU cc_start: 0.7459 (tp30) cc_final: 0.6877 (tp30) REVERT: G 28 LEU cc_start: 0.7433 (tp) cc_final: 0.7206 (tp) REVERT: G 32 ILE cc_start: 0.6039 (mt) cc_final: 0.5499 (mt) REVERT: G 37 HIS cc_start: 0.7185 (m170) cc_final: 0.6818 (m170) REVERT: G 49 ARG cc_start: 0.5872 (ttt90) cc_final: 0.5035 (ttt90) REVERT: G 51 ASP cc_start: 0.7501 (m-30) cc_final: 0.7061 (m-30) REVERT: G 53 GLU cc_start: 0.6973 (mp0) cc_final: 0.6322 (mp0) REVERT: G 73 GLN cc_start: 0.7307 (tt0) cc_final: 0.7083 (tt0) REVERT: G 87 ARG cc_start: 0.6724 (ttt90) cc_final: 0.6400 (ttt-90) REVERT: G 99 ILE cc_start: 0.7732 (pt) cc_final: 0.7404 (mt) REVERT: G 107 ARG cc_start: 0.7452 (tpp-160) cc_final: 0.6996 (tpp-160) REVERT: G 108 ASN cc_start: 0.7530 (m-40) cc_final: 0.6993 (m-40) REVERT: G 112 GLU cc_start: 0.7385 (mm-30) cc_final: 0.7102 (mm-30) REVERT: G 113 HIS cc_start: 0.7139 (t70) cc_final: 0.6799 (t70) REVERT: H 29 CYS cc_start: 0.6923 (m) cc_final: 0.6174 (p) REVERT: H 42 ARG cc_start: 0.6725 (ptm160) cc_final: 0.6159 (ptm160) REVERT: H 52 THR cc_start: 0.7402 (p) cc_final: 0.6684 (p) REVERT: H 53 GLU cc_start: 0.6919 (mp0) cc_final: 0.6188 (mp0) REVERT: H 54 GLU cc_start: 0.7433 (tt0) cc_final: 0.7220 (tt0) REVERT: H 58 ARG cc_start: 0.6855 (ptp-110) cc_final: 0.6410 (ptp90) REVERT: H 67 LYS cc_start: 0.8329 (tptt) cc_final: 0.8125 (tttm) REVERT: H 107 ARG cc_start: 0.7528 (tpp-160) cc_final: 0.7196 (tpp-160) REVERT: H 110 LYS cc_start: 0.8046 (ttmm) cc_final: 0.7131 (ttpt) REVERT: I 12 ASP cc_start: 0.6693 (p0) cc_final: 0.6119 (p0) REVERT: I 15 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7424 (mt-10) REVERT: I 37 HIS cc_start: 0.6880 (m-70) cc_final: 0.6580 (m170) REVERT: I 51 ASP cc_start: 0.7267 (m-30) cc_final: 0.6956 (m-30) REVERT: I 55 ILE cc_start: 0.8356 (mt) cc_final: 0.8118 (mt) REVERT: I 74 GLU cc_start: 0.7291 (mp0) cc_final: 0.6903 (mp0) REVERT: I 79 LEU cc_start: 0.7849 (mt) cc_final: 0.7561 (mt) REVERT: I 88 ARG cc_start: 0.6400 (mtp180) cc_final: 0.5343 (mtp180) REVERT: I 106 LEU cc_start: 0.8472 (tp) cc_final: 0.8207 (tp) REVERT: J 12 ASP cc_start: 0.7415 (p0) cc_final: 0.7044 (p0) REVERT: J 13 LEU cc_start: 0.8616 (pp) cc_final: 0.8127 (pp) REVERT: J 15 GLU cc_start: 0.7333 (mt-10) cc_final: 0.7114 (mt-10) REVERT: J 17 LYS cc_start: 0.8389 (mttm) cc_final: 0.7983 (mttm) REVERT: J 35 GLU cc_start: 0.6659 (mp0) cc_final: 0.6353 (mp0) REVERT: J 48 SER cc_start: 0.6127 (t) cc_final: 0.5740 (p) REVERT: J 77 LYS cc_start: 0.7197 (tttt) cc_final: 0.6890 (ttpp) REVERT: J 104 LEU cc_start: 0.7922 (mt) cc_final: 0.7546 (mt) REVERT: J 108 ASN cc_start: 0.7274 (m110) cc_final: 0.7005 (m110) REVERT: K 12 ASP cc_start: 0.7390 (p0) cc_final: 0.7054 (p0) REVERT: K 15 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7564 (mt-10) REVERT: K 18 LYS cc_start: 0.8258 (mtmt) cc_final: 0.7817 (mtmt) REVERT: K 23 ASN cc_start: 0.8218 (m110) cc_final: 0.7839 (t0) REVERT: K 42 ARG cc_start: 0.7554 (mtp-110) cc_final: 0.7105 (mtp-110) REVERT: K 67 LYS cc_start: 0.8561 (tttt) cc_final: 0.8132 (ttmt) REVERT: K 107 ARG cc_start: 0.7786 (tpp-160) cc_final: 0.7569 (tpp-160) REVERT: K 111 LEU cc_start: 0.7412 (mt) cc_final: 0.6097 (mt) REVERT: L 18 LYS cc_start: 0.8372 (ttpt) cc_final: 0.8104 (ttpt) REVERT: L 23 ASN cc_start: 0.8353 (m-40) cc_final: 0.7916 (t0) REVERT: L 38 PHE cc_start: 0.6219 (m-10) cc_final: 0.5146 (m-10) REVERT: L 53 GLU cc_start: 0.6978 (tp30) cc_final: 0.6741 (tp30) REVERT: L 67 LYS cc_start: 0.8182 (tttt) cc_final: 0.7552 (mttt) REVERT: L 101 ASP cc_start: 0.7179 (t0) cc_final: 0.6447 (m-30) REVERT: L 102 GLU cc_start: 0.7171 (mt-10) cc_final: 0.6893 (mt-10) REVERT: L 104 LEU cc_start: 0.7921 (mt) cc_final: 0.7611 (mt) REVERT: L 107 ARG cc_start: 0.7890 (mmp-170) cc_final: 0.7466 (mmp-170) REVERT: L 110 LYS cc_start: 0.8449 (ttpt) cc_final: 0.8000 (ttpt) REVERT: L 112 GLU cc_start: 0.7430 (mm-30) cc_final: 0.7103 (mm-30) REVERT: M 13 LEU cc_start: 0.8199 (pp) cc_final: 0.7610 (pp) REVERT: M 15 GLU cc_start: 0.7240 (mt-10) cc_final: 0.6995 (mt-10) REVERT: M 17 LYS cc_start: 0.8532 (mttp) cc_final: 0.8248 (mttp) REVERT: M 18 LYS cc_start: 0.8311 (mtmt) cc_final: 0.7870 (mtmt) REVERT: M 47 LEU cc_start: 0.7498 (mp) cc_final: 0.7265 (mt) REVERT: M 67 LYS cc_start: 0.8132 (tttt) cc_final: 0.7529 (ttpt) REVERT: M 101 ASP cc_start: 0.7428 (m-30) cc_final: 0.7147 (m-30) REVERT: N 12 ASP cc_start: 0.6956 (p0) cc_final: 0.6712 (p0) REVERT: N 13 LEU cc_start: 0.8367 (pp) cc_final: 0.7595 (pp) REVERT: N 15 GLU cc_start: 0.7429 (mt-10) cc_final: 0.7168 (mt-10) REVERT: N 24 LEU cc_start: 0.8433 (mp) cc_final: 0.8195 (mt) REVERT: N 42 ARG cc_start: 0.7422 (ttp-170) cc_final: 0.7158 (ttt-90) REVERT: N 67 LYS cc_start: 0.7595 (tttt) cc_final: 0.7102 (tttt) REVERT: N 71 TYR cc_start: 0.7296 (m-10) cc_final: 0.6744 (m-10) REVERT: N 104 LEU cc_start: 0.8192 (mt) cc_final: 0.7833 (mt) REVERT: N 107 ARG cc_start: 0.8049 (tpp-160) cc_final: 0.6947 (tpp-160) REVERT: O 15 GLU cc_start: 0.7348 (mt-10) cc_final: 0.7109 (mt-10) REVERT: O 17 LYS cc_start: 0.8423 (mmtm) cc_final: 0.8083 (mmtm) REVERT: O 48 SER cc_start: 0.6595 (t) cc_final: 0.6354 (t) REVERT: O 50 GLU cc_start: 0.6539 (tt0) cc_final: 0.6259 (tt0) REVERT: O 53 GLU cc_start: 0.7198 (mm-30) cc_final: 0.6853 (mm-30) REVERT: O 67 LYS cc_start: 0.7419 (tttt) cc_final: 0.6851 (mtpp) REVERT: O 107 ARG cc_start: 0.7685 (mmp-170) cc_final: 0.7442 (mmp-170) REVERT: P 15 GLU cc_start: 0.7564 (mt-10) cc_final: 0.7302 (mt-10) REVERT: P 17 LYS cc_start: 0.8638 (mmtp) cc_final: 0.8421 (mmtp) REVERT: P 48 SER cc_start: 0.6749 (t) cc_final: 0.5859 (t) REVERT: P 51 ASP cc_start: 0.7187 (m-30) cc_final: 0.6786 (m-30) REVERT: P 62 ARG cc_start: 0.8153 (ttt180) cc_final: 0.7833 (ttt180) REVERT: P 70 ASP cc_start: 0.6543 (t0) cc_final: 0.6146 (t0) REVERT: P 77 LYS cc_start: 0.7907 (tttt) cc_final: 0.7586 (ttmm) REVERT: P 108 ASN cc_start: 0.7977 (t0) cc_final: 0.7590 (t0) REVERT: Q 24 LEU cc_start: 0.8100 (tp) cc_final: 0.7760 (tt) REVERT: Q 101 ASP cc_start: 0.8093 (t70) cc_final: 0.7752 (t0) REVERT: Q 107 ARG cc_start: 0.8007 (tpp-160) cc_final: 0.7592 (tpp-160) REVERT: R 16 VAL cc_start: 0.8457 (m) cc_final: 0.8199 (p) REVERT: R 22 GLU cc_start: 0.7486 (tp30) cc_final: 0.7102 (tp30) REVERT: R 24 LEU cc_start: 0.8276 (tp) cc_final: 0.8074 (tp) REVERT: R 67 LYS cc_start: 0.8087 (tttt) cc_final: 0.7397 (mtpp) REVERT: R 71 TYR cc_start: 0.7560 (m-80) cc_final: 0.7335 (m-80) REVERT: R 95 LEU cc_start: 0.5896 (tp) cc_final: 0.5602 (tp) REVERT: R 105 LYS cc_start: 0.8148 (mmmt) cc_final: 0.7779 (mmmt) REVERT: R 107 ARG cc_start: 0.7777 (tpp-160) cc_final: 0.7191 (tpp-160) REVERT: R 111 LEU cc_start: 0.7680 (mt) cc_final: 0.7383 (mt) REVERT: S 18 LYS cc_start: 0.8028 (tttp) cc_final: 0.7685 (ttmm) REVERT: S 22 GLU cc_start: 0.7655 (tp30) cc_final: 0.7170 (tp30) REVERT: S 25 ARG cc_start: 0.7963 (tpt-90) cc_final: 0.7551 (ttt-90) REVERT: S 77 LYS cc_start: 0.8118 (mtmm) cc_final: 0.7619 (mtmm) REVERT: T 16 VAL cc_start: 0.8491 (m) cc_final: 0.8182 (p) REVERT: T 22 GLU cc_start: 0.7540 (tp30) cc_final: 0.7309 (tp30) REVERT: T 29 CYS cc_start: 0.7332 (p) cc_final: 0.6918 (t) REVERT: T 67 LYS cc_start: 0.8063 (tttt) cc_final: 0.7650 (ttmm) REVERT: T 101 ASP cc_start: 0.8243 (t0) cc_final: 0.8022 (t0) REVERT: T 105 LYS cc_start: 0.8274 (tppt) cc_final: 0.7535 (tppt) REVERT: T 107 ARG cc_start: 0.7604 (tpp-160) cc_final: 0.7045 (tpp-160) REVERT: T 108 ASN cc_start: 0.8467 (t0) cc_final: 0.8128 (t0) REVERT: T 110 LYS cc_start: 0.8888 (tttp) cc_final: 0.7987 (tttt) REVERT: U 15 GLU cc_start: 0.8043 (mp0) cc_final: 0.7628 (mp0) REVERT: U 18 LYS cc_start: 0.8196 (mtmt) cc_final: 0.7858 (mtmt) REVERT: U 21 LEU cc_start: 0.8294 (tt) cc_final: 0.8082 (tp) REVERT: U 41 LEU cc_start: 0.8160 (mp) cc_final: 0.7909 (mp) REVERT: U 48 SER cc_start: 0.7253 (t) cc_final: 0.6916 (p) REVERT: U 102 GLU cc_start: 0.7498 (tp30) cc_final: 0.7091 (tp30) REVERT: U 104 LEU cc_start: 0.8194 (mt) cc_final: 0.7970 (mt) REVERT: U 107 ARG cc_start: 0.7616 (tpp-160) cc_final: 0.6891 (tpp-160) REVERT: U 110 LYS cc_start: 0.8763 (ttmt) cc_final: 0.8468 (ttmt) REVERT: V 36 ARG cc_start: 0.7367 (ptp90) cc_final: 0.6916 (ptp90) REVERT: V 42 ARG cc_start: 0.7672 (ttt-90) cc_final: 0.7364 (ttt90) REVERT: V 54 GLU cc_start: 0.7572 (tt0) cc_final: 0.7253 (tt0) REVERT: V 67 LYS cc_start: 0.7909 (ttmm) cc_final: 0.7180 (ttmt) REVERT: V 77 LYS cc_start: 0.8112 (mtmm) cc_final: 0.7740 (mtpp) REVERT: V 112 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7172 (mm-30) outliers start: 2 outliers final: 0 residues processed: 1598 average time/residue: 0.5136 time to fit residues: 1242.6373 Evaluate side-chains 1562 residues out of total 3916 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1562 time to evaluate : 4.423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 249 optimal weight: 0.8980 chunk 334 optimal weight: 0.9990 chunk 96 optimal weight: 20.0000 chunk 289 optimal weight: 1.9990 chunk 46 optimal weight: 20.0000 chunk 87 optimal weight: 6.9990 chunk 314 optimal weight: 0.1980 chunk 131 optimal weight: 0.6980 chunk 323 optimal weight: 4.9990 chunk 39 optimal weight: 10.0000 chunk 57 optimal weight: 8.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** o 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 31 ASN ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 37 HIS O 73 GLN ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 HIS ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 37 HIS ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4245 r_free = 0.4245 target = 0.181301 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3812 r_free = 0.3812 target = 0.148614 restraints weight = 66349.788| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3879 r_free = 0.3879 target = 0.153444 restraints weight = 36859.109| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3923 r_free = 0.3923 target = 0.156795 restraints weight = 23595.200| |-----------------------------------------------------------------------------| r_work (final): 0.3897 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6408 moved from start: 0.6510 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 34804 Z= 0.172 Angle : 0.718 15.694 46618 Z= 0.374 Chirality : 0.045 0.281 5478 Planarity : 0.004 0.062 5962 Dihedral : 6.452 87.288 4642 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 14.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.22 % Favored : 91.78 % Rotamer: Outliers : 0.08 % Allowed : 0.23 % Favored : 99.69 % 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: -0.24 (0.14), residues: 4136 helix: 0.55 (0.10), residues: 3080 sheet: None (None), residues: 0 loop : -2.16 (0.20), residues: 1056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP s 54 HIS 0.006 0.001 HIS R 37 PHE 0.032 0.002 PHE q 109 TYR 0.017 0.002 TYR U 27 ARG 0.015 0.000 ARG R 64 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 16178.78 seconds wall clock time: 284 minutes 35.26 seconds (17075.26 seconds total)