Starting phenix.real_space_refine on Mon Mar 11 21:06:22 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sug_40765/03_2024/8sug_40765_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sug_40765/03_2024/8sug_40765.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sug_40765/03_2024/8sug_40765.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sug_40765/03_2024/8sug_40765.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sug_40765/03_2024/8sug_40765_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sug_40765/03_2024/8sug_40765_neut.pdb" } resolution = 4.2 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= 0.004 sd= 0.023 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 33 5.16 5 C 68376 2.51 5 N 20658 2.21 5 O 24288 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 79": "OE1" <-> "OE2" Residue "A ASP 108": "OD1" <-> "OD2" Residue "A GLU 155": "OE1" <-> "OE2" Residue "A ASP 158": "OD1" <-> "OD2" Residue "A ASP 216": "OD1" <-> "OD2" Residue "A PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 305": "OE1" <-> "OE2" Residue "A ASP 396": "OD1" <-> "OD2" Residue "A ASP 406": "OD1" <-> "OD2" Residue "A ASP 418": "OD1" <-> "OD2" Residue "A ASP 431": "OD1" <-> "OD2" Residue "A ASP 449": "OD1" <-> "OD2" Residue "B ASP 70": "OD1" <-> "OD2" Residue "B GLU 79": "OE1" <-> "OE2" Residue "B ASP 106": "OD1" <-> "OD2" Residue "B GLU 115": "OE1" <-> "OE2" Residue "B GLU 122": "OE1" <-> "OE2" Residue "B ASP 158": "OD1" <-> "OD2" Residue "B TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 273": "OD1" <-> "OD2" Residue "B ASP 276": "OD1" <-> "OD2" Residue "B ASP 418": "OD1" <-> "OD2" Residue "B ASP 431": "OD1" <-> "OD2" Residue "B ASP 451": "OD1" <-> "OD2" Residue "C ASP 24": "OD1" <-> "OD2" Residue "C GLU 79": "OE1" <-> "OE2" Residue "C ASP 94": "OD1" <-> "OD2" Residue "C ASP 108": "OD1" <-> "OD2" Residue "C ASP 158": "OD1" <-> "OD2" Residue "C PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 276": "OD1" <-> "OD2" Residue "C ASP 413": "OD1" <-> "OD2" Residue "C ASP 431": "OD1" <-> "OD2" Residue "C ASP 451": "OD1" <-> "OD2" Residue "C GLU 455": "OE1" <-> "OE2" Residue "D ASP 24": "OD1" <-> "OD2" Residue "D GLU 79": "OE1" <-> "OE2" Residue "D ASP 94": "OD1" <-> "OD2" Residue "D ASP 106": "OD1" <-> "OD2" Residue "D ASP 108": "OD1" <-> "OD2" Residue "D GLU 122": "OE1" <-> "OE2" Residue "D ASP 226": "OD1" <-> "OD2" Residue "D PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 293": "OD1" <-> "OD2" Residue "D GLU 305": "OE1" <-> "OE2" Residue "D ASP 413": "OD1" <-> "OD2" Residue "D ASP 431": "OD1" <-> "OD2" Residue "E ASP 24": "OD1" <-> "OD2" Residue "E ASP 70": "OD1" <-> "OD2" Residue "E GLU 79": "OE1" <-> "OE2" Residue "E ASP 108": "OD1" <-> "OD2" Residue "E GLU 115": "OE1" <-> "OE2" Residue "E GLU 122": "OE1" <-> "OE2" Residue "E ASP 158": "OD1" <-> "OD2" Residue "E ASP 293": "OD1" <-> "OD2" Residue "E GLU 305": "OE1" <-> "OE2" Residue "E PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 406": "OD1" <-> "OD2" Residue "E ASP 413": "OD1" <-> "OD2" Residue "E ASP 431": "OD1" <-> "OD2" Residue "E GLU 438": "OE1" <-> "OE2" Residue "E ASP 449": "OD1" <-> "OD2" Residue "E PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 455": "OE1" <-> "OE2" Residue "F ASP 24": "OD1" <-> "OD2" Residue "F GLU 79": "OE1" <-> "OE2" Residue "F GLU 115": "OE1" <-> "OE2" Residue "F ASP 273": "OD1" <-> "OD2" Residue "F ASP 293": "OD1" <-> "OD2" Residue "F GLU 305": "OE1" <-> "OE2" Residue "F PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 391": "OD1" <-> "OD2" Residue "F ASP 396": "OD1" <-> "OD2" Residue "F ASP 406": "OD1" <-> "OD2" Residue "F ASP 413": "OD1" <-> "OD2" Residue "F ASP 418": "OD1" <-> "OD2" Residue "F ASP 431": "OD1" <-> "OD2" Residue "F ASP 449": "OD1" <-> "OD2" Residue "F ASP 451": "OD1" <-> "OD2" Residue "F PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 24": "OD1" <-> "OD2" Residue "G GLU 155": "OE1" <-> "OE2" Residue "G GLU 223": "OE1" <-> "OE2" Residue "G PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 276": "OD1" <-> "OD2" Residue "G ASP 391": "OD1" <-> "OD2" Residue "G ASP 406": "OD1" <-> "OD2" Residue "G ASP 418": "OD1" <-> "OD2" Residue "G ASP 431": "OD1" <-> "OD2" Residue "G GLU 438": "OE1" <-> "OE2" Residue "G GLU 455": "OE1" <-> "OE2" Residue "H ASP 24": "OD1" <-> "OD2" Residue "H GLU 79": "OE1" <-> "OE2" Residue "H ASP 94": "OD1" <-> "OD2" Residue "H ASP 106": "OD1" <-> "OD2" Residue "H ASP 108": "OD1" <-> "OD2" Residue "H GLU 115": "OE1" <-> "OE2" Residue "H ASP 128": "OD1" <-> "OD2" Residue "H GLU 155": "OE1" <-> "OE2" Residue "H ASP 158": "OD1" <-> "OD2" Residue "H ASP 255": "OD1" <-> "OD2" Residue "H ASP 293": "OD1" <-> "OD2" Residue "H GLU 305": "OE1" <-> "OE2" Residue "H PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 391": "OD1" <-> "OD2" Residue "H ASP 406": "OD1" <-> "OD2" Residue "H ASP 418": "OD1" <-> "OD2" Residue "H ASP 431": "OD1" <-> "OD2" Residue "H GLU 438": "OE1" <-> "OE2" Residue "H ASP 449": "OD1" <-> "OD2" Residue "H PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 455": "OE1" <-> "OE2" Residue "I ASP 70": "OD1" <-> "OD2" Residue "I GLU 79": "OE1" <-> "OE2" Residue "I ASP 108": "OD1" <-> "OD2" Residue "I GLU 115": "OE1" <-> "OE2" Residue "I GLU 122": "OE1" <-> "OE2" Residue "I GLU 223": "OE1" <-> "OE2" Residue "I PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 276": "OD1" <-> "OD2" Residue "I ASP 396": "OD1" <-> "OD2" Residue "I ASP 406": "OD1" <-> "OD2" Residue "I GLU 455": "OE1" <-> "OE2" Residue "J ASP 70": "OD1" <-> "OD2" Residue "J GLU 79": "OE1" <-> "OE2" Residue "J ASP 94": "OD1" <-> "OD2" Residue "J ASP 106": "OD1" <-> "OD2" Residue "J ASP 108": "OD1" <-> "OD2" Residue "J ASP 158": "OD1" <-> "OD2" Residue "J PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 391": "OD1" <-> "OD2" Residue "J ASP 406": "OD1" <-> "OD2" Residue "J ASP 418": "OD1" <-> "OD2" Residue "J ASP 431": "OD1" <-> "OD2" Residue "J GLU 438": "OE1" <-> "OE2" Residue "J ASP 449": "OD1" <-> "OD2" Residue "K ASP 44": "OD1" <-> "OD2" Residue "K ASP 70": "OD1" <-> "OD2" Residue "K GLU 79": "OE1" <-> "OE2" Residue "K ASP 94": "OD1" <-> "OD2" Residue "K ASP 108": "OD1" <-> "OD2" Residue "K GLU 115": "OE1" <-> "OE2" Residue "K ASP 139": "OD1" <-> "OD2" Residue "K GLU 155": "OE1" <-> "OE2" Residue "K ASP 293": "OD1" <-> "OD2" Residue "K PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 333": "OE1" <-> "OE2" Residue "K TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 396": "OD1" <-> "OD2" Residue "K ASP 418": "OD1" <-> "OD2" Residue "K ASP 451": "OD1" <-> "OD2" Residue "K PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 455": "OE1" <-> "OE2" Residue "L ASP 24": "OD1" <-> "OD2" Residue "L ASP 94": "OD1" <-> "OD2" Residue "L GLU 122": "OE1" <-> "OE2" Residue "L PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 293": "OD1" <-> "OD2" Residue "L GLU 305": "OE1" <-> "OE2" Residue "L ASP 406": "OD1" <-> "OD2" Residue "L ASP 431": "OD1" <-> "OD2" Residue "L ASP 451": "OD1" <-> "OD2" Residue "L GLU 455": "OE1" <-> "OE2" Residue "M ASP 70": "OD1" <-> "OD2" Residue "M ASP 106": "OD1" <-> "OD2" Residue "M GLU 115": "OE1" <-> "OE2" Residue "M GLU 155": "OE1" <-> "OE2" Residue "M PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 305": "OE1" <-> "OE2" Residue "M ASP 406": "OD1" <-> "OD2" Residue "M ASP 413": "OD1" <-> "OD2" Residue "M ASP 431": "OD1" <-> "OD2" Residue "M ASP 449": "OD1" <-> "OD2" Residue "N ASP 44": "OD1" <-> "OD2" Residue "N ASP 94": "OD1" <-> "OD2" Residue "N ASP 106": "OD1" <-> "OD2" Residue "N GLU 155": "OE1" <-> "OE2" Residue "N ASP 158": "OD1" <-> "OD2" Residue "N ASP 273": "OD1" <-> "OD2" Residue "N PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 406": "OD1" <-> "OD2" Residue "N ASP 431": "OD1" <-> "OD2" Residue "N ASP 449": "OD1" <-> "OD2" Residue "N PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 44": "OD1" <-> "OD2" Residue "O ASP 70": "OD1" <-> "OD2" Residue "O GLU 79": "OE1" <-> "OE2" Residue "O GLU 155": "OE1" <-> "OE2" Residue "O PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 305": "OE1" <-> "OE2" Residue "O ASP 329": "OD1" <-> "OD2" Residue "O ASP 391": "OD1" <-> "OD2" Residue "O ASP 396": "OD1" <-> "OD2" Residue "O ASP 431": "OD1" <-> "OD2" Residue "O ASP 449": "OD1" <-> "OD2" Residue "O ASP 451": "OD1" <-> "OD2" Residue "P ASP 24": "OD1" <-> "OD2" Residue "P ASP 70": "OD1" <-> "OD2" Residue "P ASP 94": "OD1" <-> "OD2" Residue "P ASP 106": "OD1" <-> "OD2" Residue "P GLU 122": "OE1" <-> "OE2" Residue "P GLU 155": "OE1" <-> "OE2" Residue "P ASP 158": "OD1" <-> "OD2" Residue "P ASP 276": "OD1" <-> "OD2" Residue "P ASP 293": "OD1" <-> "OD2" Residue "P PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 376": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 391": "OD1" <-> "OD2" Residue "P ASP 396": "OD1" <-> "OD2" Residue "P ASP 406": "OD1" <-> "OD2" Residue "P ASP 418": "OD1" <-> "OD2" Residue "P ASP 431": "OD1" <-> "OD2" Residue "P GLU 438": "OE1" <-> "OE2" Residue "P ASP 451": "OD1" <-> "OD2" Residue "P PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 455": "OE1" <-> "OE2" Residue "Q ASP 70": "OD1" <-> "OD2" Residue "Q GLU 79": "OE1" <-> "OE2" Residue "Q ASP 94": "OD1" <-> "OD2" Residue "Q ASP 108": "OD1" <-> "OD2" Residue "Q ASP 226": "OD1" <-> "OD2" Residue "Q PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 305": "OE1" <-> "OE2" Residue "Q ASP 329": "OD1" <-> "OD2" Residue "Q ASP 396": "OD1" <-> "OD2" Residue "Q ASP 406": "OD1" <-> "OD2" Residue "Q ASP 413": "OD1" <-> "OD2" Residue "Q GLU 438": "OE1" <-> "OE2" Residue "Q ASP 449": "OD1" <-> "OD2" Residue "Q ASP 451": "OD1" <-> "OD2" Residue "R GLU 79": "OE1" <-> "OE2" Residue "R ASP 94": "OD1" <-> "OD2" Residue "R GLU 115": "OE1" <-> "OE2" Residue "R GLU 122": "OE1" <-> "OE2" Residue "R ASP 158": "OD1" <-> "OD2" Residue "R GLU 305": "OE1" <-> "OE2" Residue "R PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 391": "OD1" <-> "OD2" Residue "R ASP 413": "OD1" <-> "OD2" Residue "R ASP 431": "OD1" <-> "OD2" Residue "R PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 455": "OE1" <-> "OE2" Residue "S ASP 24": "OD1" <-> "OD2" Residue "S ASP 44": "OD1" <-> "OD2" Residue "S ASP 70": "OD1" <-> "OD2" Residue "S GLU 79": "OE1" <-> "OE2" Residue "S ASP 94": "OD1" <-> "OD2" Residue "S ASP 108": "OD1" <-> "OD2" Residue "S GLU 115": "OE1" <-> "OE2" Residue "S GLU 155": "OE1" <-> "OE2" Residue "S ASP 273": "OD1" <-> "OD2" Residue "S ASP 276": "OD1" <-> "OD2" Residue "S ASP 293": "OD1" <-> "OD2" Residue "S PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 376": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 391": "OD1" <-> "OD2" Residue "S ASP 396": "OD1" <-> "OD2" Residue "S ASP 406": "OD1" <-> "OD2" Residue "S ASP 413": "OD1" <-> "OD2" Residue "S ASP 449": "OD1" <-> "OD2" Residue "S PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 455": "OE1" <-> "OE2" Residue "T ASP 24": "OD1" <-> "OD2" Residue "T ASP 44": "OD1" <-> "OD2" Residue "T ASP 70": "OD1" <-> "OD2" Residue "T GLU 79": "OE1" <-> "OE2" Residue "T ASP 106": "OD1" <-> "OD2" Residue "T GLU 223": "OE1" <-> "OE2" Residue "T PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 276": "OD1" <-> "OD2" Residue "T ASP 293": "OD1" <-> "OD2" Residue "T GLU 305": "OE1" <-> "OE2" Residue "T ASP 396": "OD1" <-> "OD2" Residue "T ASP 451": "OD1" <-> "OD2" Residue "T PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 24": "OD1" <-> "OD2" Residue "U ASP 70": "OD1" <-> "OD2" Residue "U GLU 79": "OE1" <-> "OE2" Residue "U GLU 155": "OE1" <-> "OE2" Residue "U ASP 293": "OD1" <-> "OD2" Residue "U PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 406": "OD1" <-> "OD2" Residue "U ASP 413": "OD1" <-> "OD2" Residue "U ASP 431": "OD1" <-> "OD2" Residue "U ASP 451": "OD1" <-> "OD2" Residue "U PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 24": "OD1" <-> "OD2" Residue "V GLU 155": "OE1" <-> "OE2" Residue "V ASP 158": "OD1" <-> "OD2" Residue "V PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 431": "OD1" <-> "OD2" Residue "V GLU 438": "OE1" <-> "OE2" Residue "V ASP 451": "OD1" <-> "OD2" Residue "V PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 70": "OD1" <-> "OD2" Residue "W GLU 79": "OE1" <-> "OE2" Residue "W GLU 122": "OE1" <-> "OE2" Residue "W ASP 276": "OD1" <-> "OD2" Residue "W ASP 293": "OD1" <-> "OD2" Residue "W PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 391": "OD1" <-> "OD2" Residue "W ASP 406": "OD1" <-> "OD2" Residue "W PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 24": "OD1" <-> "OD2" Residue "X GLU 115": "OE1" <-> "OE2" Residue "X GLU 122": "OE1" <-> "OE2" Residue "X GLU 155": "OE1" <-> "OE2" Residue "X PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 293": "OD1" <-> "OD2" Residue "X ASP 329": "OD1" <-> "OD2" Residue "X ASP 396": "OD1" <-> "OD2" Residue "X ASP 406": "OD1" <-> "OD2" Residue "X ASP 413": "OD1" <-> "OD2" Residue "X ASP 418": "OD1" <-> "OD2" Residue "X ASP 449": "OD1" <-> "OD2" Residue "Y ASP 24": "OD1" <-> "OD2" Residue "Y ASP 70": "OD1" <-> "OD2" Residue "Y ASP 106": "OD1" <-> "OD2" Residue "Y GLU 155": "OE1" <-> "OE2" Residue "Y ASP 158": "OD1" <-> "OD2" Residue "Y PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 406": "OD1" <-> "OD2" Residue "Y ASP 413": "OD1" <-> "OD2" Residue "Y ASP 431": "OD1" <-> "OD2" Residue "Y GLU 438": "OE1" <-> "OE2" Residue "Y ASP 449": "OD1" <-> "OD2" Residue "Z ASP 24": "OD1" <-> "OD2" Residue "Z ASP 70": "OD1" <-> "OD2" Residue "Z GLU 79": "OE1" <-> "OE2" Residue "Z GLU 122": "OE1" <-> "OE2" Residue "Z GLU 155": "OE1" <-> "OE2" Residue "Z ASP 226": "OD1" <-> "OD2" Residue "Z ASP 293": "OD1" <-> "OD2" Residue "Z PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 391": "OD1" <-> "OD2" Residue "Z ASP 396": "OD1" <-> "OD2" Residue "Z ASP 406": "OD1" <-> "OD2" Residue "Z ASP 413": "OD1" <-> "OD2" Residue "Z ASP 418": "OD1" <-> "OD2" Residue "Z GLU 438": "OE1" <-> "OE2" Residue "Z PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 455": "OE1" <-> "OE2" Residue "a ASP 70": "OD1" <-> "OD2" Residue "a ASP 106": "OD1" <-> "OD2" Residue "a ASP 108": "OD1" <-> "OD2" Residue "a GLU 122": "OE1" <-> "OE2" Residue "a GLU 155": "OE1" <-> "OE2" Residue "a ASP 158": "OD1" <-> "OD2" Residue "a PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 305": "OE1" <-> "OE2" Residue "a GLU 333": "OE1" <-> "OE2" Residue "a ASP 396": "OD1" <-> "OD2" Residue "a ASP 406": "OD1" <-> "OD2" Residue "a ASP 418": "OD1" <-> "OD2" Residue "a ASP 431": "OD1" <-> "OD2" Residue "a ASP 449": "OD1" <-> "OD2" Residue "a ASP 451": "OD1" <-> "OD2" Residue "a GLU 455": "OE1" <-> "OE2" Residue "b ASP 24": "OD1" <-> "OD2" Residue "b GLU 79": "OE1" <-> "OE2" Residue "b ASP 94": "OD1" <-> "OD2" Residue "b GLU 155": "OE1" <-> "OE2" Residue "b ASP 158": "OD1" <-> "OD2" Residue "b ASP 226": "OD1" <-> "OD2" Residue "b ASP 293": "OD1" <-> "OD2" Residue "b PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 391": "OD1" <-> "OD2" Residue "b ASP 396": "OD1" <-> "OD2" Residue "b ASP 406": "OD1" <-> "OD2" Residue "b GLU 438": "OE1" <-> "OE2" Residue "b GLU 455": "OE1" <-> "OE2" Residue "c ASP 24": "OD1" <-> "OD2" Residue "c ASP 44": "OD1" <-> "OD2" Residue "c ASP 106": "OD1" <-> "OD2" Residue "c GLU 155": "OE1" <-> "OE2" Residue "c ASP 158": "OD1" <-> "OD2" Residue "c PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 276": "OD1" <-> "OD2" Residue "c GLU 305": "OE1" <-> "OE2" Residue "c ASP 406": "OD1" <-> "OD2" Residue "c ASP 418": "OD1" <-> "OD2" Residue "c ASP 449": "OD1" <-> "OD2" Residue "c GLU 455": "OE1" <-> "OE2" Residue "d ASP 44": "OD1" <-> "OD2" Residue "d GLU 79": "OE1" <-> "OE2" Residue "d ASP 94": "OD1" <-> "OD2" Residue "d ASP 293": "OD1" <-> "OD2" Residue "d PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 406": "OD1" <-> "OD2" Residue "d ASP 413": "OD1" <-> "OD2" Residue "d ASP 418": "OD1" <-> "OD2" Residue "d ASP 449": "OD1" <-> "OD2" Residue "d PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 455": "OE1" <-> "OE2" Residue "e ASP 24": "OD1" <-> "OD2" Residue "e ASP 70": "OD1" <-> "OD2" Residue "e GLU 79": "OE1" <-> "OE2" Residue "e ASP 106": "OD1" <-> "OD2" Residue "e GLU 115": "OE1" <-> "OE2" Residue "e ASP 293": "OD1" <-> "OD2" Residue "e PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 333": "OE1" <-> "OE2" Residue "e TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 391": "OD1" <-> "OD2" Residue "e ASP 396": "OD1" <-> "OD2" Residue "e ASP 413": "OD1" <-> "OD2" Residue "e ASP 418": "OD1" <-> "OD2" Residue "e PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 24": "OD1" <-> "OD2" Residue "f ASP 70": "OD1" <-> "OD2" Residue "f ASP 106": "OD1" <-> "OD2" Residue "f ASP 108": "OD1" <-> "OD2" Residue "f GLU 122": "OE1" <-> "OE2" Residue "f GLU 155": "OE1" <-> "OE2" Residue "f PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 255": "OD1" <-> "OD2" Residue "f GLU 305": "OE1" <-> "OE2" Residue "f ASP 406": "OD1" <-> "OD2" Residue "f ASP 431": "OD1" <-> "OD2" Residue "f ASP 449": "OD1" <-> "OD2" Residue "f GLU 455": "OE1" <-> "OE2" Residue "g ASP 44": "OD1" <-> "OD2" Residue "g ASP 70": "OD1" <-> "OD2" Residue "g ASP 106": "OD1" <-> "OD2" Residue "g ASP 108": "OD1" <-> "OD2" Residue "g GLU 115": "OE1" <-> "OE2" Residue "g ASP 158": "OD1" <-> "OD2" Residue "g GLU 223": "OE1" <-> "OE2" Residue "g PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 391": "OD1" <-> "OD2" Residue "g GLU 438": "OE1" <-> "OE2" Residue "g ASP 449": "OD1" <-> "OD2" Residue "g ASP 451": "OD1" <-> "OD2" Residue "g PHE 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 113355 Number of models: 1 Model: "" Number of chains: 33 Chain: "A" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "B" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "C" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "D" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "E" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "F" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "G" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "H" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "I" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "J" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "K" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "L" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "M" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "N" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "O" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "P" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "Q" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "R" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "S" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "T" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "U" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "V" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "W" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "X" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "Y" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "Z" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "a" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "b" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "c" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "d" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "e" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "f" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Chain: "g" Number of atoms: 3435 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} Conformer: "B" Number of residues, atoms: 484, 3430 Classifications: {'peptide': 484} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 480} bond proxies already assigned to first conformer: 3441 Time building chain proxies: 82.19, per 1000 atoms: 0.73 Number of scatterers: 113355 At special positions: 0 Unit cell: (190.44, 191.36, 323.84, 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 33 16.00 O 24288 8.00 N 20658 7.00 C 68376 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 35.05 Conformation dependent library (CDL) restraints added in 31.8 seconds 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29172 Finding SS restraints... Secondary structure from input PDB file: 334 helices and 198 sheets defined 47.5% alpha, 10.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.39 Creating SS restraints... Processing helix chain 'A' and resid 11 through 35 Processing helix chain 'A' and resid 44 through 99 Processing helix chain 'A' and resid 100 through 104 removed outlier: 3.595A pdb=" N ASN A 104 " --> pdb=" O ASN A 101 " (cutoff:3.500A) Processing helix chain 'A' and resid 108 through 128 Processing helix chain 'A' and resid 217 through 226 Processing helix chain 'A' and resid 270 through 281 Processing helix chain 'A' and resid 282 through 284 No H-bonds generated for 'chain 'A' and resid 282 through 284' Processing helix chain 'A' and resid 369 through 377 removed outlier: 3.658A pdb=" N SER A 373 " --> pdb=" O GLY A 369 " (cutoff:3.500A) Processing helix chain 'A' and resid 395 through 449 removed outlier: 3.542A pdb=" N GLN A 399 " --> pdb=" O ALA A 395 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ALA A 401 " --> pdb=" O GLY A 397 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N ILE A 402 " --> pdb=" O ALA A 398 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA A 403 " --> pdb=" O GLN A 399 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASN A 407 " --> pdb=" O ALA A 403 " (cutoff:3.500A) Processing helix chain 'A' and resid 451 through 477 removed outlier: 4.131A pdb=" N GLU A 455 " --> pdb=" O ASP A 451 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ALA A 457 " --> pdb=" O ALA A 453 " (cutoff:3.500A) Processing helix chain 'A' and resid 478 through 488 Processing helix chain 'B' and resid 11 through 35 removed outlier: 3.632A pdb=" N GLN B 15 " --> pdb=" O SER B 11 " (cutoff:3.500A) Processing helix chain 'B' and resid 44 through 99 Processing helix chain 'B' and resid 100 through 104 Processing helix chain 'B' and resid 108 through 128 Processing helix chain 'B' and resid 217 through 226 Processing helix chain 'B' and resid 270 through 281 Processing helix chain 'B' and resid 369 through 377 removed outlier: 3.721A pdb=" N SER B 373 " --> pdb=" O GLY B 369 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 448 removed outlier: 3.741A pdb=" N GLN B 399 " --> pdb=" O ALA B 395 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ALA B 401 " --> pdb=" O GLY B 397 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE B 402 " --> pdb=" O ALA B 398 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA B 403 " --> pdb=" O GLN B 399 " (cutoff:3.500A) Processing helix chain 'B' and resid 454 through 477 Processing helix chain 'B' and resid 478 through 487 Processing helix chain 'C' and resid 11 through 35 Processing helix chain 'C' and resid 44 through 99 Processing helix chain 'C' and resid 100 through 104 Processing helix chain 'C' and resid 108 through 128 Processing helix chain 'C' and resid 217 through 226 Processing helix chain 'C' and resid 270 through 281 Processing helix chain 'C' and resid 369 through 377 removed outlier: 3.714A pdb=" N SER C 373 " --> pdb=" O GLY C 369 " (cutoff:3.500A) Processing helix chain 'C' and resid 395 through 449 removed outlier: 4.026A pdb=" N ALA C 401 " --> pdb=" O GLY C 397 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ILE C 402 " --> pdb=" O ALA C 398 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA C 403 " --> pdb=" O GLN C 399 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASN C 407 " --> pdb=" O ALA C 403 " (cutoff:3.500A) Processing helix chain 'C' and resid 451 through 477 removed outlier: 3.559A pdb=" N GLU C 455 " --> pdb=" O ASP C 451 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ALA C 457 " --> pdb=" O ALA C 453 " (cutoff:3.500A) Processing helix chain 'C' and resid 478 through 488 Processing helix chain 'D' and resid 11 through 35 removed outlier: 3.699A pdb=" N GLN D 15 " --> pdb=" O SER D 11 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 99 Processing helix chain 'D' and resid 108 through 128 Processing helix chain 'D' and resid 217 through 226 Processing helix chain 'D' and resid 270 through 281 removed outlier: 3.525A pdb=" N LEU D 274 " --> pdb=" O SER D 270 " (cutoff:3.500A) Processing helix chain 'D' and resid 369 through 377 removed outlier: 3.511A pdb=" N SER D 373 " --> pdb=" O GLY D 369 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL D 375 " --> pdb=" O GLN D 371 " (cutoff:3.500A) Processing helix chain 'D' and resid 396 through 449 removed outlier: 4.694A pdb=" N ILE D 402 " --> pdb=" O ALA D 398 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N ASN D 407 " --> pdb=" O ALA D 403 " (cutoff:3.500A) Processing helix chain 'D' and resid 454 through 477 Processing helix chain 'D' and resid 478 through 487 Processing helix chain 'E' and resid 11 through 35 removed outlier: 3.501A pdb=" N GLN E 15 " --> pdb=" O SER E 11 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 99 Processing helix chain 'E' and resid 100 through 104 Processing helix chain 'E' and resid 108 through 128 Processing helix chain 'E' and resid 217 through 226 Processing helix chain 'E' and resid 270 through 286 removed outlier: 4.730A pdb=" N SER E 283 " --> pdb=" O ASN E 279 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N LYS E 284 " --> pdb=" O SER E 280 " (cutoff:3.500A) Processing helix chain 'E' and resid 394 through 449 Processing helix chain 'E' and resid 451 through 477 removed outlier: 3.522A pdb=" N GLU E 455 " --> pdb=" O ASP E 451 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ALA E 457 " --> pdb=" O ALA E 453 " (cutoff:3.500A) Processing helix chain 'E' and resid 478 through 488 removed outlier: 3.611A pdb=" N ARG E 488 " --> pdb=" O LEU E 484 " (cutoff:3.500A) Processing helix chain 'F' and resid 11 through 35 removed outlier: 3.776A pdb=" N GLN F 15 " --> pdb=" O SER F 11 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 99 Processing helix chain 'F' and resid 100 through 104 Processing helix chain 'F' and resid 108 through 128 Processing helix chain 'F' and resid 217 through 226 Processing helix chain 'F' and resid 270 through 286 removed outlier: 4.414A pdb=" N SER F 283 " --> pdb=" O ASN F 279 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N LYS F 284 " --> pdb=" O SER F 280 " (cutoff:3.500A) Processing helix chain 'F' and resid 394 through 448 Processing helix chain 'F' and resid 451 through 477 removed outlier: 3.915A pdb=" N GLU F 455 " --> pdb=" O ASP F 451 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ALA F 457 " --> pdb=" O ALA F 453 " (cutoff:3.500A) Processing helix chain 'F' and resid 478 through 488 Processing helix chain 'G' and resid 9 through 11 No H-bonds generated for 'chain 'G' and resid 9 through 11' Processing helix chain 'G' and resid 12 through 35 Processing helix chain 'G' and resid 44 through 99 Processing helix chain 'G' and resid 100 through 104 removed outlier: 3.563A pdb=" N ASN G 104 " --> pdb=" O ASN G 101 " (cutoff:3.500A) Processing helix chain 'G' and resid 108 through 128 Processing helix chain 'G' and resid 217 through 226 Processing helix chain 'G' and resid 270 through 281 removed outlier: 3.779A pdb=" N LEU G 274 " --> pdb=" O SER G 270 " (cutoff:3.500A) Processing helix chain 'G' and resid 282 through 284 No H-bonds generated for 'chain 'G' and resid 282 through 284' Processing helix chain 'G' and resid 369 through 377 Processing helix chain 'G' and resid 396 through 449 removed outlier: 4.519A pdb=" N ILE G 402 " --> pdb=" O ALA G 398 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN G 407 " --> pdb=" O ALA G 403 " (cutoff:3.500A) Processing helix chain 'G' and resid 451 through 477 removed outlier: 3.928A pdb=" N GLU G 455 " --> pdb=" O ASP G 451 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ALA G 457 " --> pdb=" O ALA G 453 " (cutoff:3.500A) Processing helix chain 'G' and resid 478 through 488 Processing helix chain 'H' and resid 11 through 35 removed outlier: 3.710A pdb=" N GLN H 15 " --> pdb=" O SER H 11 " (cutoff:3.500A) Processing helix chain 'H' and resid 44 through 99 Processing helix chain 'H' and resid 100 through 104 Processing helix chain 'H' and resid 108 through 128 Processing helix chain 'H' and resid 217 through 226 Processing helix chain 'H' and resid 270 through 281 Processing helix chain 'H' and resid 281 through 286 Processing helix chain 'H' and resid 394 through 449 Processing helix chain 'H' and resid 451 through 477 removed outlier: 3.978A pdb=" N GLU H 455 " --> pdb=" O ASP H 451 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ALA H 457 " --> pdb=" O ALA H 453 " (cutoff:3.500A) Processing helix chain 'H' and resid 477 through 488 removed outlier: 4.581A pdb=" N GLN H 481 " --> pdb=" O ASN H 477 " (cutoff:3.500A) Processing helix chain 'I' and resid 11 through 35 Processing helix chain 'I' and resid 44 through 99 Processing helix chain 'I' and resid 108 through 128 removed outlier: 3.512A pdb=" N ASP I 128 " --> pdb=" O THR I 124 " (cutoff:3.500A) Processing helix chain 'I' and resid 217 through 226 Processing helix chain 'I' and resid 270 through 281 Processing helix chain 'I' and resid 282 through 284 No H-bonds generated for 'chain 'I' and resid 282 through 284' Processing helix chain 'I' and resid 369 through 377 removed outlier: 3.504A pdb=" N VAL I 375 " --> pdb=" O GLN I 371 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 449 removed outlier: 4.526A pdb=" N GLN I 399 " --> pdb=" O ALA I 395 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N ILE I 402 " --> pdb=" O ALA I 398 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN I 407 " --> pdb=" O ALA I 403 " (cutoff:3.500A) Processing helix chain 'I' and resid 451 through 477 removed outlier: 3.757A pdb=" N GLU I 455 " --> pdb=" O ASP I 451 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N ALA I 457 " --> pdb=" O ALA I 453 " (cutoff:3.500A) Processing helix chain 'I' and resid 478 through 488 Processing helix chain 'J' and resid 11 through 35 removed outlier: 3.683A pdb=" N GLN J 15 " --> pdb=" O SER J 11 " (cutoff:3.500A) Processing helix chain 'J' and resid 44 through 99 Processing helix chain 'J' and resid 100 through 104 removed outlier: 3.588A pdb=" N ASN J 104 " --> pdb=" O ASN J 101 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 128 Processing helix chain 'J' and resid 217 through 226 Processing helix chain 'J' and resid 270 through 281 Processing helix chain 'J' and resid 282 through 284 No H-bonds generated for 'chain 'J' and resid 282 through 284' Processing helix chain 'J' and resid 369 through 377 removed outlier: 3.602A pdb=" N VAL J 375 " --> pdb=" O GLN J 371 " (cutoff:3.500A) Processing helix chain 'J' and resid 396 through 449 removed outlier: 4.632A pdb=" N ILE J 402 " --> pdb=" O ALA J 398 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ASN J 407 " --> pdb=" O ALA J 403 " (cutoff:3.500A) Processing helix chain 'J' and resid 451 through 477 removed outlier: 3.832A pdb=" N GLU J 455 " --> pdb=" O ASP J 451 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N ALA J 457 " --> pdb=" O ALA J 453 " (cutoff:3.500A) Processing helix chain 'J' and resid 478 through 487 Processing helix chain 'K' and resid 11 through 35 removed outlier: 3.816A pdb=" N GLN K 15 " --> pdb=" O SER K 11 " (cutoff:3.500A) Processing helix chain 'K' and resid 44 through 99 Processing helix chain 'K' and resid 100 through 104 removed outlier: 3.800A pdb=" N ASN K 104 " --> pdb=" O ASN K 101 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 128 Processing helix chain 'K' and resid 217 through 226 Processing helix chain 'K' and resid 270 through 286 removed outlier: 4.859A pdb=" N SER K 283 " --> pdb=" O ASN K 279 " (cutoff:3.500A) removed outlier: 5.642A pdb=" N LYS K 284 " --> pdb=" O SER K 280 " (cutoff:3.500A) Processing helix chain 'K' and resid 394 through 449 Processing helix chain 'K' and resid 451 through 477 removed outlier: 3.526A pdb=" N GLU K 455 " --> pdb=" O ASP K 451 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N ALA K 457 " --> pdb=" O ALA K 453 " (cutoff:3.500A) Processing helix chain 'K' and resid 478 through 488 Processing helix chain 'L' and resid 11 through 35 Processing helix chain 'L' and resid 44 through 99 Processing helix chain 'L' and resid 100 through 104 Processing helix chain 'L' and resid 108 through 128 Processing helix chain 'L' and resid 217 through 226 Processing helix chain 'L' and resid 270 through 282 Processing helix chain 'L' and resid 369 through 377 Processing helix chain 'L' and resid 395 through 449 removed outlier: 4.465A pdb=" N GLN L 399 " --> pdb=" O ALA L 395 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ILE L 402 " --> pdb=" O ALA L 398 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASN L 407 " --> pdb=" O ALA L 403 " (cutoff:3.500A) Processing helix chain 'L' and resid 451 through 477 removed outlier: 3.636A pdb=" N GLU L 455 " --> pdb=" O ASP L 451 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ALA L 457 " --> pdb=" O ALA L 453 " (cutoff:3.500A) Processing helix chain 'L' and resid 478 through 488 Processing helix chain 'M' and resid 11 through 35 removed outlier: 3.974A pdb=" N GLN M 15 " --> pdb=" O SER M 11 " (cutoff:3.500A) Processing helix chain 'M' and resid 44 through 99 Processing helix chain 'M' and resid 100 through 104 Processing helix chain 'M' and resid 108 through 128 Processing helix chain 'M' and resid 217 through 226 Processing helix chain 'M' and resid 270 through 281 Processing helix chain 'M' and resid 282 through 284 No H-bonds generated for 'chain 'M' and resid 282 through 284' Processing helix chain 'M' and resid 369 through 377 removed outlier: 3.595A pdb=" N VAL M 375 " --> pdb=" O GLN M 371 " (cutoff:3.500A) Processing helix chain 'M' and resid 396 through 449 removed outlier: 4.519A pdb=" N ILE M 402 " --> pdb=" O ALA M 398 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ASN M 407 " --> pdb=" O ALA M 403 " (cutoff:3.500A) Processing helix chain 'M' and resid 451 through 477 removed outlier: 3.978A pdb=" N GLU M 455 " --> pdb=" O ASP M 451 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ALA M 457 " --> pdb=" O ALA M 453 " (cutoff:3.500A) Processing helix chain 'M' and resid 478 through 488 Processing helix chain 'N' and resid 11 through 35 removed outlier: 3.626A pdb=" N GLN N 15 " --> pdb=" O SER N 11 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 99 Processing helix chain 'N' and resid 100 through 104 removed outlier: 3.500A pdb=" N ASN N 104 " --> pdb=" O ASN N 101 " (cutoff:3.500A) Processing helix chain 'N' and resid 108 through 128 Processing helix chain 'N' and resid 217 through 226 Processing helix chain 'N' and resid 270 through 286 removed outlier: 4.827A pdb=" N SER N 283 " --> pdb=" O ASN N 279 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LYS N 284 " --> pdb=" O SER N 280 " (cutoff:3.500A) Processing helix chain 'N' and resid 394 through 449 Processing helix chain 'N' and resid 451 through 477 removed outlier: 3.881A pdb=" N GLU N 455 " --> pdb=" O ASP N 451 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ALA N 457 " --> pdb=" O ALA N 453 " (cutoff:3.500A) Processing helix chain 'N' and resid 477 through 488 removed outlier: 4.604A pdb=" N GLN N 481 " --> pdb=" O ASN N 477 " (cutoff:3.500A) Processing helix chain 'O' and resid 11 through 35 Processing helix chain 'O' and resid 44 through 99 Processing helix chain 'O' and resid 100 through 104 Processing helix chain 'O' and resid 108 through 128 Processing helix chain 'O' and resid 217 through 226 Processing helix chain 'O' and resid 270 through 281 Processing helix chain 'O' and resid 369 through 377 Processing helix chain 'O' and resid 395 through 449 removed outlier: 4.475A pdb=" N GLN O 399 " --> pdb=" O ALA O 395 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N ILE O 402 " --> pdb=" O ALA O 398 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ASN O 407 " --> pdb=" O ALA O 403 " (cutoff:3.500A) Processing helix chain 'O' and resid 454 through 477 Processing helix chain 'O' and resid 478 through 488 Processing helix chain 'P' and resid 11 through 35 removed outlier: 3.785A pdb=" N GLN P 15 " --> pdb=" O SER P 11 " (cutoff:3.500A) Processing helix chain 'P' and resid 44 through 99 Processing helix chain 'P' and resid 100 through 104 Processing helix chain 'P' and resid 108 through 128 Processing helix chain 'P' and resid 217 through 226 removed outlier: 3.533A pdb=" N ILE P 221 " --> pdb=" O SER P 217 " (cutoff:3.500A) Processing helix chain 'P' and resid 270 through 286 removed outlier: 4.826A pdb=" N SER P 283 " --> pdb=" O ASN P 279 " (cutoff:3.500A) removed outlier: 5.950A pdb=" N LYS P 284 " --> pdb=" O SER P 280 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU P 285 " --> pdb=" O ASN P 281 " (cutoff:3.500A) Processing helix chain 'P' and resid 372 through 377 Processing helix chain 'P' and resid 394 through 448 Processing helix chain 'P' and resid 451 through 477 removed outlier: 3.643A pdb=" N GLU P 455 " --> pdb=" O ASP P 451 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N ALA P 457 " --> pdb=" O ALA P 453 " (cutoff:3.500A) Processing helix chain 'P' and resid 478 through 487 Processing helix chain 'Q' and resid 11 through 35 removed outlier: 3.820A pdb=" N GLN Q 15 " --> pdb=" O SER Q 11 " (cutoff:3.500A) Processing helix chain 'Q' and resid 44 through 99 Processing helix chain 'Q' and resid 100 through 104 Processing helix chain 'Q' and resid 108 through 128 Processing helix chain 'Q' and resid 217 through 226 Processing helix chain 'Q' and resid 270 through 281 removed outlier: 3.515A pdb=" N LEU Q 274 " --> pdb=" O SER Q 270 " (cutoff:3.500A) Processing helix chain 'Q' and resid 282 through 284 No H-bonds generated for 'chain 'Q' and resid 282 through 284' Processing helix chain 'Q' and resid 369 through 377 removed outlier: 3.527A pdb=" N VAL Q 375 " --> pdb=" O GLN Q 371 " (cutoff:3.500A) Processing helix chain 'Q' and resid 396 through 449 removed outlier: 4.413A pdb=" N ILE Q 402 " --> pdb=" O ALA Q 398 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ASN Q 407 " --> pdb=" O ALA Q 403 " (cutoff:3.500A) Processing helix chain 'Q' and resid 451 through 477 removed outlier: 4.654A pdb=" N ALA Q 457 " --> pdb=" O ALA Q 453 " (cutoff:3.500A) Processing helix chain 'Q' and resid 478 through 488 removed outlier: 3.765A pdb=" N ALA Q 482 " --> pdb=" O GLN Q 478 " (cutoff:3.500A) Processing helix chain 'R' and resid 11 through 35 removed outlier: 3.516A pdb=" N GLN R 15 " --> pdb=" O SER R 11 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 99 Processing helix chain 'R' and resid 100 through 104 removed outlier: 3.871A pdb=" N ASN R 104 " --> pdb=" O ASN R 101 " (cutoff:3.500A) Processing helix chain 'R' and resid 108 through 128 Processing helix chain 'R' and resid 217 through 226 Processing helix chain 'R' and resid 270 through 281 Processing helix chain 'R' and resid 281 through 286 Processing helix chain 'R' and resid 372 through 377 Processing helix chain 'R' and resid 394 through 448 Processing helix chain 'R' and resid 451 through 477 removed outlier: 3.764A pdb=" N GLU R 455 " --> pdb=" O ASP R 451 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N ALA R 457 " --> pdb=" O ALA R 453 " (cutoff:3.500A) Processing helix chain 'R' and resid 478 through 488 Processing helix chain 'S' and resid 11 through 35 removed outlier: 3.651A pdb=" N GLN S 15 " --> pdb=" O SER S 11 " (cutoff:3.500A) Processing helix chain 'S' and resid 44 through 99 Processing helix chain 'S' and resid 100 through 104 removed outlier: 3.521A pdb=" N ASN S 104 " --> pdb=" O ASN S 101 " (cutoff:3.500A) Processing helix chain 'S' and resid 108 through 128 Processing helix chain 'S' and resid 217 through 226 Processing helix chain 'S' and resid 270 through 286 removed outlier: 5.055A pdb=" N SER S 283 " --> pdb=" O ASN S 279 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N LYS S 284 " --> pdb=" O SER S 280 " (cutoff:3.500A) Processing helix chain 'S' and resid 372 through 377 Processing helix chain 'S' and resid 394 through 449 Processing helix chain 'S' and resid 451 through 477 removed outlier: 4.027A pdb=" N GLU S 455 " --> pdb=" O ASP S 451 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N ALA S 457 " --> pdb=" O ALA S 453 " (cutoff:3.500A) Processing helix chain 'S' and resid 478 through 487 removed outlier: 3.572A pdb=" N ALA S 482 " --> pdb=" O GLN S 478 " (cutoff:3.500A) Processing helix chain 'T' and resid 11 through 35 removed outlier: 3.735A pdb=" N GLN T 15 " --> pdb=" O SER T 11 " (cutoff:3.500A) Processing helix chain 'T' and resid 44 through 99 Processing helix chain 'T' and resid 108 through 128 Processing helix chain 'T' and resid 217 through 226 Processing helix chain 'T' and resid 270 through 281 Processing helix chain 'T' and resid 282 through 284 No H-bonds generated for 'chain 'T' and resid 282 through 284' Processing helix chain 'T' and resid 369 through 377 removed outlier: 3.575A pdb=" N VAL T 375 " --> pdb=" O GLN T 371 " (cutoff:3.500A) Processing helix chain 'T' and resid 396 through 449 removed outlier: 4.500A pdb=" N ILE T 402 " --> pdb=" O ALA T 398 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASN T 407 " --> pdb=" O ALA T 403 " (cutoff:3.500A) Processing helix chain 'T' and resid 451 through 477 removed outlier: 3.976A pdb=" N GLU T 455 " --> pdb=" O ASP T 451 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N ALA T 457 " --> pdb=" O ALA T 453 " (cutoff:3.500A) Processing helix chain 'T' and resid 478 through 487 Processing helix chain 'U' and resid 11 through 35 Processing helix chain 'U' and resid 44 through 99 Processing helix chain 'U' and resid 100 through 104 removed outlier: 3.880A pdb=" N ASN U 104 " --> pdb=" O ASN U 101 " (cutoff:3.500A) Processing helix chain 'U' and resid 108 through 128 Processing helix chain 'U' and resid 217 through 226 Processing helix chain 'U' and resid 270 through 281 Processing helix chain 'U' and resid 281 through 286 Processing helix chain 'U' and resid 394 through 449 Processing helix chain 'U' and resid 454 through 477 Processing helix chain 'U' and resid 478 through 488 Processing helix chain 'V' and resid 11 through 35 removed outlier: 3.841A pdb=" N GLN V 15 " --> pdb=" O SER V 11 " (cutoff:3.500A) Processing helix chain 'V' and resid 44 through 99 Processing helix chain 'V' and resid 100 through 104 removed outlier: 3.708A pdb=" N ASN V 104 " --> pdb=" O ASN V 101 " (cutoff:3.500A) Processing helix chain 'V' and resid 108 through 128 Processing helix chain 'V' and resid 217 through 226 Processing helix chain 'V' and resid 270 through 281 Processing helix chain 'V' and resid 282 through 284 No H-bonds generated for 'chain 'V' and resid 282 through 284' Processing helix chain 'V' and resid 369 through 377 removed outlier: 3.522A pdb=" N VAL V 375 " --> pdb=" O GLN V 371 " (cutoff:3.500A) Processing helix chain 'V' and resid 396 through 448 removed outlier: 4.535A pdb=" N ILE V 402 " --> pdb=" O ALA V 398 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASN V 407 " --> pdb=" O ALA V 403 " (cutoff:3.500A) Processing helix chain 'V' and resid 451 through 477 removed outlier: 3.841A pdb=" N GLU V 455 " --> pdb=" O ASP V 451 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N ALA V 457 " --> pdb=" O ALA V 453 " (cutoff:3.500A) Processing helix chain 'V' and resid 478 through 488 removed outlier: 3.504A pdb=" N ALA V 482 " --> pdb=" O GLN V 478 " (cutoff:3.500A) Processing helix chain 'W' and resid 11 through 35 removed outlier: 3.810A pdb=" N GLN W 15 " --> pdb=" O SER W 11 " (cutoff:3.500A) Processing helix chain 'W' and resid 44 through 99 Processing helix chain 'W' and resid 100 through 104 removed outlier: 3.519A pdb=" N ASN W 104 " --> pdb=" O ASN W 101 " (cutoff:3.500A) Processing helix chain 'W' and resid 108 through 128 Processing helix chain 'W' and resid 217 through 226 Processing helix chain 'W' and resid 270 through 281 Processing helix chain 'W' and resid 281 through 286 Processing helix chain 'W' and resid 369 through 374 removed outlier: 4.435A pdb=" N SER W 373 " --> pdb=" O GLY W 369 " (cutoff:3.500A) Processing helix chain 'W' and resid 394 through 449 Processing helix chain 'W' and resid 451 through 477 removed outlier: 3.980A pdb=" N GLU W 455 " --> pdb=" O ASP W 451 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N ALA W 457 " --> pdb=" O ALA W 453 " (cutoff:3.500A) Processing helix chain 'W' and resid 478 through 487 Processing helix chain 'X' and resid 11 through 35 Processing helix chain 'X' and resid 44 through 99 Processing helix chain 'X' and resid 100 through 104 Processing helix chain 'X' and resid 108 through 128 Processing helix chain 'X' and resid 217 through 226 Processing helix chain 'X' and resid 270 through 281 Processing helix chain 'X' and resid 369 through 377 removed outlier: 3.628A pdb=" N VAL X 375 " --> pdb=" O GLN X 371 " (cutoff:3.500A) Processing helix chain 'X' and resid 396 through 449 removed outlier: 4.624A pdb=" N ILE X 402 " --> pdb=" O ALA X 398 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N ASN X 407 " --> pdb=" O ALA X 403 " (cutoff:3.500A) Processing helix chain 'X' and resid 451 through 477 removed outlier: 4.184A pdb=" N GLU X 455 " --> pdb=" O ASP X 451 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N ALA X 457 " --> pdb=" O ALA X 453 " (cutoff:3.500A) Processing helix chain 'X' and resid 478 through 488 Processing helix chain 'Y' and resid 9 through 11 No H-bonds generated for 'chain 'Y' and resid 9 through 11' Processing helix chain 'Y' and resid 12 through 35 Processing helix chain 'Y' and resid 44 through 99 Processing helix chain 'Y' and resid 100 through 104 removed outlier: 3.684A pdb=" N ASN Y 104 " --> pdb=" O ASN Y 101 " (cutoff:3.500A) Processing helix chain 'Y' and resid 108 through 128 Processing helix chain 'Y' and resid 217 through 226 Processing helix chain 'Y' and resid 270 through 281 removed outlier: 3.514A pdb=" N LEU Y 274 " --> pdb=" O SER Y 270 " (cutoff:3.500A) Processing helix chain 'Y' and resid 282 through 284 No H-bonds generated for 'chain 'Y' and resid 282 through 284' Processing helix chain 'Y' and resid 369 through 377 removed outlier: 3.507A pdb=" N SER Y 373 " --> pdb=" O GLY Y 369 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL Y 375 " --> pdb=" O GLN Y 371 " (cutoff:3.500A) Processing helix chain 'Y' and resid 396 through 448 removed outlier: 4.717A pdb=" N ILE Y 402 " --> pdb=" O ALA Y 398 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ASN Y 407 " --> pdb=" O ALA Y 403 " (cutoff:3.500A) Processing helix chain 'Y' and resid 451 through 477 removed outlier: 3.722A pdb=" N GLU Y 455 " --> pdb=" O ASP Y 451 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N ALA Y 457 " --> pdb=" O ALA Y 453 " (cutoff:3.500A) Processing helix chain 'Y' and resid 478 through 488 Processing helix chain 'Z' and resid 11 through 35 removed outlier: 3.690A pdb=" N GLN Z 15 " --> pdb=" O SER Z 11 " (cutoff:3.500A) Processing helix chain 'Z' and resid 44 through 99 Processing helix chain 'Z' and resid 100 through 104 Processing helix chain 'Z' and resid 108 through 128 Processing helix chain 'Z' and resid 217 through 226 Processing helix chain 'Z' and resid 270 through 286 removed outlier: 5.211A pdb=" N SER Z 283 " --> pdb=" O ASN Z 279 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N LYS Z 284 " --> pdb=" O SER Z 280 " (cutoff:3.500A) Processing helix chain 'Z' and resid 369 through 374 removed outlier: 4.541A pdb=" N SER Z 373 " --> pdb=" O GLY Z 369 " (cutoff:3.500A) Processing helix chain 'Z' and resid 394 through 449 Processing helix chain 'Z' and resid 451 through 477 removed outlier: 4.179A pdb=" N GLU Z 455 " --> pdb=" O ASP Z 451 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N ALA Z 457 " --> pdb=" O ALA Z 453 " (cutoff:3.500A) Processing helix chain 'Z' and resid 478 through 488 Processing helix chain 'a' and resid 11 through 35 removed outlier: 3.572A pdb=" N GLN a 15 " --> pdb=" O SER a 11 " (cutoff:3.500A) Processing helix chain 'a' and resid 44 through 99 Processing helix chain 'a' and resid 100 through 104 removed outlier: 3.783A pdb=" N ASN a 104 " --> pdb=" O ASN a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 108 through 128 Processing helix chain 'a' and resid 217 through 226 Processing helix chain 'a' and resid 270 through 281 Processing helix chain 'a' and resid 282 through 284 No H-bonds generated for 'chain 'a' and resid 282 through 284' Processing helix chain 'a' and resid 369 through 377 removed outlier: 3.590A pdb=" N SER a 373 " --> pdb=" O GLY a 369 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL a 375 " --> pdb=" O GLN a 371 " (cutoff:3.500A) Processing helix chain 'a' and resid 396 through 449 removed outlier: 4.889A pdb=" N ILE a 402 " --> pdb=" O ALA a 398 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N ASN a 407 " --> pdb=" O ALA a 403 " (cutoff:3.500A) Processing helix chain 'a' and resid 454 through 477 Processing helix chain 'a' and resid 478 through 488 Processing helix chain 'b' and resid 11 through 35 removed outlier: 3.786A pdb=" N GLN b 15 " --> pdb=" O SER b 11 " (cutoff:3.500A) Processing helix chain 'b' and resid 44 through 99 Processing helix chain 'b' and resid 108 through 128 Processing helix chain 'b' and resid 217 through 226 Processing helix chain 'b' and resid 270 through 286 removed outlier: 4.587A pdb=" N SER b 283 " --> pdb=" O ASN b 279 " (cutoff:3.500A) removed outlier: 5.917A pdb=" N LYS b 284 " --> pdb=" O SER b 280 " (cutoff:3.500A) Processing helix chain 'b' and resid 394 through 448 Processing helix chain 'b' and resid 451 through 477 removed outlier: 3.997A pdb=" N GLU b 455 " --> pdb=" O ASP b 451 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ALA b 457 " --> pdb=" O ALA b 453 " (cutoff:3.500A) Processing helix chain 'b' and resid 478 through 488 Processing helix chain 'c' and resid 11 through 35 removed outlier: 3.726A pdb=" N GLN c 15 " --> pdb=" O SER c 11 " (cutoff:3.500A) Processing helix chain 'c' and resid 44 through 99 Processing helix chain 'c' and resid 100 through 104 Processing helix chain 'c' and resid 108 through 128 Processing helix chain 'c' and resid 217 through 226 Processing helix chain 'c' and resid 270 through 281 Processing helix chain 'c' and resid 369 through 377 removed outlier: 3.503A pdb=" N SER c 373 " --> pdb=" O GLY c 369 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL c 375 " --> pdb=" O GLN c 371 " (cutoff:3.500A) Processing helix chain 'c' and resid 396 through 449 removed outlier: 4.622A pdb=" N ILE c 402 " --> pdb=" O ALA c 398 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ASN c 407 " --> pdb=" O ALA c 403 " (cutoff:3.500A) Processing helix chain 'c' and resid 451 through 477 removed outlier: 4.053A pdb=" N GLU c 455 " --> pdb=" O ASP c 451 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ALA c 457 " --> pdb=" O ALA c 453 " (cutoff:3.500A) Processing helix chain 'c' and resid 478 through 488 Processing helix chain 'd' and resid 11 through 35 Processing helix chain 'd' and resid 44 through 99 Processing helix chain 'd' and resid 100 through 104 removed outlier: 3.616A pdb=" N ASN d 104 " --> pdb=" O ASN d 101 " (cutoff:3.500A) Processing helix chain 'd' and resid 108 through 128 Processing helix chain 'd' and resid 217 through 226 Processing helix chain 'd' and resid 270 through 281 Processing helix chain 'd' and resid 281 through 286 Processing helix chain 'd' and resid 394 through 449 Processing helix chain 'd' and resid 454 through 477 Processing helix chain 'd' and resid 478 through 488 Processing helix chain 'e' and resid 11 through 35 removed outlier: 3.873A pdb=" N GLN e 15 " --> pdb=" O SER e 11 " (cutoff:3.500A) Processing helix chain 'e' and resid 44 through 99 Processing helix chain 'e' and resid 100 through 104 Processing helix chain 'e' and resid 108 through 128 Processing helix chain 'e' and resid 217 through 226 Processing helix chain 'e' and resid 270 through 286 removed outlier: 4.805A pdb=" N SER e 283 " --> pdb=" O ASN e 279 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N LYS e 284 " --> pdb=" O SER e 280 " (cutoff:3.500A) Processing helix chain 'e' and resid 394 through 448 Processing helix chain 'e' and resid 451 through 477 removed outlier: 4.026A pdb=" N GLU e 455 " --> pdb=" O ASP e 451 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ALA e 457 " --> pdb=" O ALA e 453 " (cutoff:3.500A) Processing helix chain 'e' and resid 478 through 488 Processing helix chain 'f' and resid 11 through 35 removed outlier: 3.765A pdb=" N GLN f 15 " --> pdb=" O SER f 11 " (cutoff:3.500A) Processing helix chain 'f' and resid 44 through 99 Processing helix chain 'f' and resid 100 through 104 removed outlier: 3.892A pdb=" N ASN f 104 " --> pdb=" O ASN f 101 " (cutoff:3.500A) Processing helix chain 'f' and resid 108 through 128 Processing helix chain 'f' and resid 217 through 226 Processing helix chain 'f' and resid 270 through 282 Processing helix chain 'f' and resid 369 through 377 removed outlier: 3.576A pdb=" N VAL f 375 " --> pdb=" O GLN f 371 " (cutoff:3.500A) Processing helix chain 'f' and resid 396 through 449 removed outlier: 4.563A pdb=" N ILE f 402 " --> pdb=" O ALA f 398 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ASN f 407 " --> pdb=" O ALA f 403 " (cutoff:3.500A) Processing helix chain 'f' and resid 451 through 477 removed outlier: 3.982A pdb=" N GLU f 455 " --> pdb=" O ASP f 451 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ALA f 457 " --> pdb=" O ALA f 453 " (cutoff:3.500A) Processing helix chain 'f' and resid 477 through 487 removed outlier: 4.681A pdb=" N GLN f 481 " --> pdb=" O ASN f 477 " (cutoff:3.500A) Processing helix chain 'g' and resid 11 through 35 Processing helix chain 'g' and resid 44 through 99 Processing helix chain 'g' and resid 100 through 104 removed outlier: 3.932A pdb=" N ASN g 104 " --> pdb=" O ASN g 101 " (cutoff:3.500A) Processing helix chain 'g' and resid 108 through 128 Processing helix chain 'g' and resid 217 through 226 Processing helix chain 'g' and resid 270 through 286 removed outlier: 4.922A pdb=" N SER g 283 " --> pdb=" O ASN g 279 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N LYS g 284 " --> pdb=" O SER g 280 " (cutoff:3.500A) Processing helix chain 'g' and resid 372 through 377 Processing helix chain 'g' and resid 394 through 449 Processing helix chain 'g' and resid 454 through 477 Processing helix chain 'g' and resid 478 through 488 removed outlier: 3.544A pdb=" N ALA g 482 " --> pdb=" O GLN g 478 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 146 through 148 Processing sheet with id=AA2, first strand: chain 'A' and resid 173 through 175 removed outlier: 3.725A pdb=" N GLN A 356 " --> pdb=" O ARG A 235 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG A 235 " --> pdb=" O GLN A 356 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ASN A 358 " --> pdb=" O SER A 233 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N SER A 233 " --> pdb=" O ASN A 358 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU A 297 " --> pdb=" O ALA A 242 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 173 through 175 removed outlier: 3.725A pdb=" N GLN A 356 " --> pdb=" O ARG A 235 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG A 235 " --> pdb=" O GLN A 356 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ASN A 358 " --> pdb=" O SER A 233 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N SER A 233 " --> pdb=" O ASN A 358 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N VAL A 321 " --> pdb=" O VAL A 339 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 200 through 202 Processing sheet with id=AA5, first strand: chain 'A' and resid 261 through 263 removed outlier: 3.864A pdb=" N ASN A 261 " --> pdb=" O VAL A 258 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 146 through 148 Processing sheet with id=AA7, first strand: chain 'B' and resid 173 through 175 removed outlier: 3.743A pdb=" N ARG B 235 " --> pdb=" O GLN B 356 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASN B 358 " --> pdb=" O SER B 233 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N SER B 233 " --> pdb=" O ASN B 358 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA B 242 " --> pdb=" O LEU B 297 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N LEU B 297 " --> pdb=" O ALA B 242 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 173 through 175 removed outlier: 3.743A pdb=" N ARG B 235 " --> pdb=" O GLN B 356 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASN B 358 " --> pdb=" O SER B 233 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N SER B 233 " --> pdb=" O ASN B 358 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA B 322 " --> pdb=" O ASP B 243 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL B 321 " --> pdb=" O VAL B 339 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 189 through 190 Processing sheet with id=AB1, first strand: chain 'B' and resid 200 through 202 Processing sheet with id=AB2, first strand: chain 'B' and resid 254 through 258 removed outlier: 4.693A pdb=" N ASP B 255 " --> pdb=" O GLY B 310 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 146 through 148 Processing sheet with id=AB4, first strand: chain 'C' and resid 173 through 175 removed outlier: 3.549A pdb=" N THR C 238 " --> pdb=" O SER C 301 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA C 242 " --> pdb=" O LEU C 297 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU C 297 " --> pdb=" O ALA C 242 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 173 through 175 removed outlier: 7.149A pdb=" N VAL C 321 " --> pdb=" O VAL C 339 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 189 through 190 Processing sheet with id=AB7, first strand: chain 'C' and resid 200 through 202 Processing sheet with id=AB8, first strand: chain 'C' and resid 256 through 257 Processing sheet with id=AB9, first strand: chain 'D' and resid 146 through 148 Processing sheet with id=AC1, first strand: chain 'D' and resid 173 through 175 removed outlier: 3.645A pdb=" N GLN D 356 " --> pdb=" O ARG D 235 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG D 235 " --> pdb=" O GLN D 356 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N THR D 238 " --> pdb=" O SER D 301 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU D 297 " --> pdb=" O ALA D 242 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'D' and resid 173 through 175 removed outlier: 3.645A pdb=" N GLN D 356 " --> pdb=" O ARG D 235 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG D 235 " --> pdb=" O GLN D 356 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS D 324 " --> pdb=" O THR D 241 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N VAL D 340 " --> pdb=" O VAL D 321 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N VAL D 323 " --> pdb=" O ASN D 338 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N ASN D 338 " --> pdb=" O VAL D 323 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 189 through 190 Processing sheet with id=AC4, first strand: chain 'D' and resid 200 through 202 Processing sheet with id=AC5, first strand: chain 'D' and resid 261 through 263 removed outlier: 3.781A pdb=" N ASN D 261 " --> pdb=" O VAL D 258 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N ASP D 255 " --> pdb=" O GLY D 310 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'E' and resid 146 through 148 Processing sheet with id=AC7, first strand: chain 'E' and resid 197 through 198 Processing sheet with id=AC8, first strand: chain 'E' and resid 207 through 208 Processing sheet with id=AC9, first strand: chain 'E' and resid 233 through 234 Processing sheet with id=AD1, first strand: chain 'E' and resid 244 through 248 removed outlier: 4.515A pdb=" N VAL E 247 " --> pdb=" O ALA E 318 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N ALA E 318 " --> pdb=" O VAL E 247 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N GLY E 319 " --> pdb=" O ALA E 341 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N ALA E 341 " --> pdb=" O GLY E 319 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N VAL E 321 " --> pdb=" O VAL E 339 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LYS E 337 " --> pdb=" O VAL E 323 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'E' and resid 262 through 264 Processing sheet with id=AD3, first strand: chain 'F' and resid 146 through 148 Processing sheet with id=AD4, first strand: chain 'F' and resid 197 through 198 Processing sheet with id=AD5, first strand: chain 'F' and resid 207 through 208 Processing sheet with id=AD6, first strand: chain 'F' and resid 233 through 234 Processing sheet with id=AD7, first strand: chain 'F' and resid 244 through 248 removed outlier: 3.523A pdb=" N SER F 245 " --> pdb=" O GLN F 320 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N VAL F 247 " --> pdb=" O ALA F 318 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N ALA F 318 " --> pdb=" O VAL F 247 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N GLY F 319 " --> pdb=" O ALA F 341 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N ALA F 341 " --> pdb=" O GLY F 319 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N VAL F 321 " --> pdb=" O VAL F 339 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LYS F 337 " --> pdb=" O VAL F 323 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'F' and resid 254 through 258 removed outlier: 3.658A pdb=" N PHE F 254 " --> pdb=" O LEU F 265 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'G' and resid 146 through 148 Processing sheet with id=AE1, first strand: chain 'G' and resid 173 through 175 removed outlier: 3.553A pdb=" N ARG G 235 " --> pdb=" O GLN G 356 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASN G 358 " --> pdb=" O SER G 233 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER G 233 " --> pdb=" O ASN G 358 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA G 242 " --> pdb=" O LEU G 297 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LEU G 297 " --> pdb=" O ALA G 242 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'G' and resid 173 through 175 removed outlier: 3.553A pdb=" N ARG G 235 " --> pdb=" O GLN G 356 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASN G 358 " --> pdb=" O SER G 233 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER G 233 " --> pdb=" O ASN G 358 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N VAL G 340 " --> pdb=" O VAL G 321 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL G 323 " --> pdb=" O ASN G 338 " (cutoff:3.500A) removed outlier: 5.490A pdb=" N ASN G 338 " --> pdb=" O VAL G 323 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'G' and resid 189 through 190 removed outlier: 4.557A pdb=" N ASP G 255 " --> pdb=" O GLY G 310 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ASN G 261 " --> pdb=" O VAL G 258 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'G' and resid 208 through 209 Processing sheet with id=AE5, first strand: chain 'H' and resid 146 through 148 Processing sheet with id=AE6, first strand: chain 'H' and resid 207 through 208 removed outlier: 3.557A pdb=" N LYS H 208 " --> pdb=" O LEU H 201 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'H' and resid 233 through 234 Processing sheet with id=AE8, first strand: chain 'H' and resid 245 through 248 removed outlier: 3.716A pdb=" N SER H 245 " --> pdb=" O GLN H 320 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N VAL H 247 " --> pdb=" O ALA H 318 " (cutoff:3.500A) removed outlier: 6.953A pdb=" N ALA H 318 " --> pdb=" O VAL H 247 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N VAL H 340 " --> pdb=" O VAL H 321 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N VAL H 323 " --> pdb=" O ASN H 338 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N ASN H 338 " --> pdb=" O VAL H 323 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'H' and resid 261 through 265 Processing sheet with id=AF1, first strand: chain 'H' and resid 287 through 288 Processing sheet with id=AF2, first strand: chain 'I' and resid 146 through 148 Processing sheet with id=AF3, first strand: chain 'I' and resid 173 through 175 removed outlier: 3.745A pdb=" N GLN I 356 " --> pdb=" O ARG I 235 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ARG I 235 " --> pdb=" O GLN I 356 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASN I 358 " --> pdb=" O SER I 233 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N SER I 233 " --> pdb=" O ASN I 358 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR I 238 " --> pdb=" O SER I 301 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU I 297 " --> pdb=" O ALA I 242 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'I' and resid 173 through 175 removed outlier: 3.745A pdb=" N GLN I 356 " --> pdb=" O ARG I 235 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ARG I 235 " --> pdb=" O GLN I 356 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASN I 358 " --> pdb=" O SER I 233 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N SER I 233 " --> pdb=" O ASN I 358 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ALA I 322 " --> pdb=" O ASP I 243 " (cutoff:3.500A) removed outlier: 7.151A pdb=" N VAL I 321 " --> pdb=" O VAL I 339 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'I' and resid 189 through 190 Processing sheet with id=AF6, first strand: chain 'I' and resid 208 through 209 removed outlier: 3.532A pdb=" N LEU I 201 " --> pdb=" O LYS I 208 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'I' and resid 256 through 258 Processing sheet with id=AF8, first strand: chain 'J' and resid 146 through 148 Processing sheet with id=AF9, first strand: chain 'J' and resid 173 through 175 removed outlier: 3.630A pdb=" N GLN J 356 " --> pdb=" O ARG J 235 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG J 235 " --> pdb=" O GLN J 356 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ASN J 358 " --> pdb=" O SER J 233 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N SER J 233 " --> pdb=" O ASN J 358 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU J 297 " --> pdb=" O ALA J 242 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'J' and resid 173 through 175 removed outlier: 3.630A pdb=" N GLN J 356 " --> pdb=" O ARG J 235 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG J 235 " --> pdb=" O GLN J 356 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ASN J 358 " --> pdb=" O SER J 233 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N SER J 233 " --> pdb=" O ASN J 358 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N VAL J 321 " --> pdb=" O VAL J 339 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'J' and resid 188 through 190 removed outlier: 3.656A pdb=" N THR J 352 " --> pdb=" O THR J 188 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR J 190 " --> pdb=" O ILE J 350 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'J' and resid 200 through 202 Processing sheet with id=AG4, first strand: chain 'J' and resid 261 through 263 removed outlier: 3.835A pdb=" N ASN J 261 " --> pdb=" O VAL J 258 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N ASP J 255 " --> pdb=" O GLY J 310 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'K' and resid 146 through 148 Processing sheet with id=AG6, first strand: chain 'K' and resid 197 through 198 Processing sheet with id=AG7, first strand: chain 'K' and resid 207 through 208 Processing sheet with id=AG8, first strand: chain 'K' and resid 233 through 234 Processing sheet with id=AG9, first strand: chain 'K' and resid 244 through 248 removed outlier: 4.295A pdb=" N VAL K 247 " --> pdb=" O ALA K 318 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N ALA K 318 " --> pdb=" O VAL K 247 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N VAL K 340 " --> pdb=" O VAL K 321 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N VAL K 323 " --> pdb=" O ASN K 338 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N ASN K 338 " --> pdb=" O VAL K 323 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'K' and resid 262 through 265 removed outlier: 3.514A pdb=" N VAL K 263 " --> pdb=" O VAL K 256 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'K' and resid 287 through 288 Processing sheet with id=AH3, first strand: chain 'L' and resid 146 through 148 Processing sheet with id=AH4, first strand: chain 'L' and resid 173 through 175 removed outlier: 3.781A pdb=" N GLN L 356 " --> pdb=" O ARG L 235 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ARG L 235 " --> pdb=" O GLN L 356 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU L 297 " --> pdb=" O ALA L 242 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'L' and resid 173 through 175 removed outlier: 3.781A pdb=" N GLN L 356 " --> pdb=" O ARG L 235 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ARG L 235 " --> pdb=" O GLN L 356 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA L 322 " --> pdb=" O ASP L 243 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N GLY L 319 " --> pdb=" O ALA L 341 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N ALA L 341 " --> pdb=" O GLY L 319 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N VAL L 321 " --> pdb=" O VAL L 339 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'L' and resid 189 through 190 Processing sheet with id=AH7, first strand: chain 'L' and resid 200 through 202 Processing sheet with id=AH8, first strand: chain 'L' and resid 254 through 258 removed outlier: 4.731A pdb=" N ASP L 255 " --> pdb=" O GLY L 310 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'M' and resid 146 through 148 Processing sheet with id=AI1, first strand: chain 'M' and resid 173 through 175 removed outlier: 3.681A pdb=" N ARG M 235 " --> pdb=" O GLN M 356 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASN M 358 " --> pdb=" O SER M 233 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N SER M 233 " --> pdb=" O ASN M 358 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LEU M 297 " --> pdb=" O ALA M 242 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'M' and resid 173 through 175 removed outlier: 3.681A pdb=" N ARG M 235 " --> pdb=" O GLN M 356 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASN M 358 " --> pdb=" O SER M 233 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N SER M 233 " --> pdb=" O ASN M 358 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N VAL M 321 " --> pdb=" O VAL M 339 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'M' and resid 189 through 190 Processing sheet with id=AI4, first strand: chain 'M' and resid 208 through 209 removed outlier: 3.525A pdb=" N LYS M 208 " --> pdb=" O LEU M 201 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU M 201 " --> pdb=" O LYS M 208 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'M' and resid 261 through 263 removed outlier: 3.939A pdb=" N ASN M 261 " --> pdb=" O VAL M 258 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N ASP M 255 " --> pdb=" O GLY M 310 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'N' and resid 146 through 148 Processing sheet with id=AI7, first strand: chain 'N' and resid 188 through 190 removed outlier: 3.781A pdb=" N THR N 352 " --> pdb=" O THR N 188 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'N' and resid 207 through 208 Processing sheet with id=AI9, first strand: chain 'N' and resid 233 through 234 removed outlier: 3.547A pdb=" N ASN N 358 " --> pdb=" O SER N 233 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'N' and resid 287 through 288 removed outlier: 3.699A pdb=" N ALA N 242 " --> pdb=" O LEU N 297 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ASP N 243 " --> pdb=" O ALA N 322 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ALA N 322 " --> pdb=" O ASP N 243 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N VAL N 247 " --> pdb=" O ALA N 318 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N ALA N 318 " --> pdb=" O VAL N 247 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL N 340 " --> pdb=" O VAL N 321 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N VAL N 323 " --> pdb=" O ASN N 338 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ASN N 338 " --> pdb=" O VAL N 323 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'N' and resid 262 through 264 Processing sheet with id=AJ3, first strand: chain 'O' and resid 146 through 148 Processing sheet with id=AJ4, first strand: chain 'O' and resid 173 through 176 removed outlier: 3.819A pdb=" N GLN O 356 " --> pdb=" O ARG O 235 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ARG O 235 " --> pdb=" O GLN O 356 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LEU O 297 " --> pdb=" O ALA O 242 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'O' and resid 173 through 176 removed outlier: 3.819A pdb=" N GLN O 356 " --> pdb=" O ARG O 235 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ARG O 235 " --> pdb=" O GLN O 356 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N VAL O 321 " --> pdb=" O VAL O 339 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'O' and resid 189 through 190 Processing sheet with id=AJ7, first strand: chain 'O' and resid 208 through 209 removed outlier: 3.579A pdb=" N LEU O 201 " --> pdb=" O LYS O 208 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'O' and resid 261 through 263 removed outlier: 3.757A pdb=" N ASN O 261 " --> pdb=" O VAL O 258 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ASP O 255 " --> pdb=" O GLY O 310 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'P' and resid 146 through 148 Processing sheet with id=AK1, first strand: chain 'P' and resid 188 through 190 removed outlier: 3.764A pdb=" N THR P 352 " --> pdb=" O THR P 188 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'P' and resid 207 through 208 Processing sheet with id=AK3, first strand: chain 'P' and resid 233 through 234 Processing sheet with id=AK4, first strand: chain 'P' and resid 297 through 299 removed outlier: 3.710A pdb=" N ALA P 242 " --> pdb=" O LEU P 297 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASP P 243 " --> pdb=" O ALA P 322 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ALA P 322 " --> pdb=" O ASP P 243 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N VAL P 247 " --> pdb=" O ALA P 318 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ALA P 318 " --> pdb=" O VAL P 247 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N VAL P 340 " --> pdb=" O VAL P 321 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N VAL P 323 " --> pdb=" O ASN P 338 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N ASN P 338 " --> pdb=" O VAL P 323 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'P' and resid 262 through 264 removed outlier: 3.509A pdb=" N THR P 257 " --> pdb=" O LYS P 308 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'Q' and resid 146 through 148 Processing sheet with id=AK7, first strand: chain 'Q' and resid 173 through 175 removed outlier: 3.584A pdb=" N GLN Q 356 " --> pdb=" O ARG Q 235 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG Q 235 " --> pdb=" O GLN Q 356 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'Q' and resid 173 through 175 removed outlier: 3.584A pdb=" N GLN Q 356 " --> pdb=" O ARG Q 235 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG Q 235 " --> pdb=" O GLN Q 356 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N VAL Q 340 " --> pdb=" O VAL Q 321 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N VAL Q 323 " --> pdb=" O ASN Q 338 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ASN Q 338 " --> pdb=" O VAL Q 323 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'Q' and resid 188 through 190 Processing sheet with id=AL1, first strand: chain 'Q' and resid 200 through 202 Processing sheet with id=AL2, first strand: chain 'Q' and resid 261 through 263 removed outlier: 3.886A pdb=" N ASN Q 261 " --> pdb=" O VAL Q 258 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N ASP Q 255 " --> pdb=" O GLY Q 310 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'R' and resid 146 through 148 Processing sheet with id=AL4, first strand: chain 'R' and resid 188 through 190 removed outlier: 3.923A pdb=" N THR R 352 " --> pdb=" O THR R 188 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'R' and resid 207 through 208 Processing sheet with id=AL6, first strand: chain 'R' and resid 233 through 234 Processing sheet with id=AL7, first strand: chain 'R' and resid 243 through 248 removed outlier: 3.957A pdb=" N ASP R 243 " --> pdb=" O ALA R 322 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ALA R 322 " --> pdb=" O ASP R 243 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N VAL R 247 " --> pdb=" O ALA R 318 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N ALA R 318 " --> pdb=" O VAL R 247 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N GLY R 319 " --> pdb=" O ALA R 341 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ALA R 341 " --> pdb=" O GLY R 319 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N VAL R 321 " --> pdb=" O VAL R 339 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'R' and resid 262 through 264 Processing sheet with id=AL9, first strand: chain 'R' and resid 287 through 288 Processing sheet with id=AM1, first strand: chain 'S' and resid 146 through 148 Processing sheet with id=AM2, first strand: chain 'S' and resid 188 through 190 removed outlier: 3.775A pdb=" N THR S 352 " --> pdb=" O THR S 188 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'S' and resid 207 through 208 Processing sheet with id=AM4, first strand: chain 'S' and resid 233 through 234 Processing sheet with id=AM5, first strand: chain 'S' and resid 244 through 248 removed outlier: 3.528A pdb=" N SER S 245 " --> pdb=" O GLN S 320 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N VAL S 247 " --> pdb=" O ALA S 318 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N ALA S 318 " --> pdb=" O VAL S 247 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N VAL S 340 " --> pdb=" O VAL S 321 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL S 323 " --> pdb=" O ASN S 338 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N ASN S 338 " --> pdb=" O VAL S 323 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'S' and resid 261 through 264 removed outlier: 3.525A pdb=" N THR S 257 " --> pdb=" O LYS S 308 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'S' and resid 287 through 288 Processing sheet with id=AM8, first strand: chain 'T' and resid 146 through 148 Processing sheet with id=AM9, first strand: chain 'T' and resid 173 through 175 removed outlier: 3.575A pdb=" N GLN T 356 " --> pdb=" O ARG T 235 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG T 235 " --> pdb=" O GLN T 356 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ASN T 358 " --> pdb=" O SER T 233 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N SER T 233 " --> pdb=" O ASN T 358 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'T' and resid 173 through 175 removed outlier: 3.575A pdb=" N GLN T 356 " --> pdb=" O ARG T 235 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG T 235 " --> pdb=" O GLN T 356 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ASN T 358 " --> pdb=" O SER T 233 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N SER T 233 " --> pdb=" O ASN T 358 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N VAL T 321 " --> pdb=" O VAL T 339 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'T' and resid 189 through 190 Processing sheet with id=AN3, first strand: chain 'T' and resid 200 through 201 Processing sheet with id=AN4, first strand: chain 'T' and resid 261 through 263 removed outlier: 3.845A pdb=" N ASN T 261 " --> pdb=" O VAL T 258 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ASP T 255 " --> pdb=" O GLY T 310 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'U' and resid 146 through 148 Processing sheet with id=AN6, first strand: chain 'U' and resid 197 through 198 Processing sheet with id=AN7, first strand: chain 'U' and resid 207 through 208 removed outlier: 3.573A pdb=" N LYS U 208 " --> pdb=" O LEU U 201 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'U' and resid 233 through 234 Processing sheet with id=AN9, first strand: chain 'U' and resid 244 through 248 removed outlier: 3.543A pdb=" N SER U 245 " --> pdb=" O GLN U 320 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N VAL U 247 " --> pdb=" O ALA U 318 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ALA U 318 " --> pdb=" O VAL U 247 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL U 340 " --> pdb=" O VAL U 321 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'U' and resid 255 through 257 Processing sheet with id=AO2, first strand: chain 'U' and resid 287 through 288 Processing sheet with id=AO3, first strand: chain 'V' and resid 146 through 148 Processing sheet with id=AO4, first strand: chain 'V' and resid 173 through 175 removed outlier: 3.514A pdb=" N ARG V 235 " --> pdb=" O GLN V 356 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASN V 358 " --> pdb=" O SER V 233 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N SER V 233 " --> pdb=" O ASN V 358 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU V 297 " --> pdb=" O ALA V 242 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'V' and resid 173 through 175 removed outlier: 3.514A pdb=" N ARG V 235 " --> pdb=" O GLN V 356 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASN V 358 " --> pdb=" O SER V 233 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N SER V 233 " --> pdb=" O ASN V 358 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N VAL V 321 " --> pdb=" O VAL V 339 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'V' and resid 189 through 190 removed outlier: 3.806A pdb=" N ASN V 261 " --> pdb=" O VAL V 258 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'V' and resid 200 through 202 Processing sheet with id=AO8, first strand: chain 'W' and resid 146 through 148 Processing sheet with id=AO9, first strand: chain 'W' and resid 207 through 208 removed outlier: 3.781A pdb=" N LYS W 208 " --> pdb=" O LEU W 201 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU W 201 " --> pdb=" O LYS W 208 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'W' and resid 233 through 234 Processing sheet with id=AP2, first strand: chain 'W' and resid 244 through 248 removed outlier: 3.524A pdb=" N SER W 245 " --> pdb=" O GLN W 320 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N VAL W 247 " --> pdb=" O ALA W 318 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N ALA W 318 " --> pdb=" O VAL W 247 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL W 340 " --> pdb=" O VAL W 321 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'W' and resid 262 through 264 removed outlier: 5.469A pdb=" N ASP W 255 " --> pdb=" O GLY W 310 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'W' and resid 287 through 288 Processing sheet with id=AP5, first strand: chain 'X' and resid 146 through 148 Processing sheet with id=AP6, first strand: chain 'X' and resid 173 through 175 removed outlier: 3.623A pdb=" N GLN X 356 " --> pdb=" O ARG X 235 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ARG X 235 " --> pdb=" O GLN X 356 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ASN X 358 " --> pdb=" O SER X 233 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N SER X 233 " --> pdb=" O ASN X 358 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU X 297 " --> pdb=" O ALA X 242 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'X' and resid 173 through 175 removed outlier: 3.623A pdb=" N GLN X 356 " --> pdb=" O ARG X 235 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ARG X 235 " --> pdb=" O GLN X 356 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ASN X 358 " --> pdb=" O SER X 233 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N SER X 233 " --> pdb=" O ASN X 358 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LYS X 324 " --> pdb=" O THR X 241 " (cutoff:3.500A) removed outlier: 7.142A pdb=" N VAL X 321 " --> pdb=" O VAL X 339 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'X' and resid 188 through 190 removed outlier: 4.539A pdb=" N ASP X 255 " --> pdb=" O GLY X 310 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'X' and resid 200 through 202 Processing sheet with id=AQ1, first strand: chain 'Y' and resid 146 through 148 Processing sheet with id=AQ2, first strand: chain 'Y' and resid 173 through 175 removed outlier: 3.695A pdb=" N ASN Y 358 " --> pdb=" O SER Y 233 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N SER Y 233 " --> pdb=" O ASN Y 358 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU Y 297 " --> pdb=" O ALA Y 242 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'Y' and resid 173 through 175 removed outlier: 3.695A pdb=" N ASN Y 358 " --> pdb=" O SER Y 233 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N SER Y 233 " --> pdb=" O ASN Y 358 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N VAL Y 321 " --> pdb=" O VAL Y 339 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'Y' and resid 188 through 190 Processing sheet with id=AQ5, first strand: chain 'Y' and resid 200 through 202 Processing sheet with id=AQ6, first strand: chain 'Y' and resid 261 through 263 removed outlier: 3.689A pdb=" N ASN Y 261 " --> pdb=" O VAL Y 258 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N ASP Y 255 " --> pdb=" O GLY Y 310 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'Z' and resid 146 through 148 Processing sheet with id=AQ8, first strand: chain 'Z' and resid 188 through 190 removed outlier: 3.941A pdb=" N THR Z 352 " --> pdb=" O THR Z 188 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'Z' and resid 207 through 208 Processing sheet with id=AR1, first strand: chain 'Z' and resid 233 through 234 Processing sheet with id=AR2, first strand: chain 'Z' and resid 243 through 248 removed outlier: 3.852A pdb=" N ASP Z 243 " --> pdb=" O ALA Z 322 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ALA Z 322 " --> pdb=" O ASP Z 243 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER Z 245 " --> pdb=" O GLN Z 320 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N VAL Z 247 " --> pdb=" O ALA Z 318 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ALA Z 318 " --> pdb=" O VAL Z 247 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL Z 340 " --> pdb=" O VAL Z 321 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N VAL Z 323 " --> pdb=" O ASN Z 338 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N ASN Z 338 " --> pdb=" O VAL Z 323 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'Z' and resid 262 through 264 removed outlier: 3.501A pdb=" N VAL Z 263 " --> pdb=" O VAL Z 256 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'Z' and resid 287 through 288 Processing sheet with id=AR5, first strand: chain 'a' and resid 146 through 148 Processing sheet with id=AR6, first strand: chain 'a' and resid 173 through 175 removed outlier: 3.727A pdb=" N GLN a 356 " --> pdb=" O ARG a 235 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ARG a 235 " --> pdb=" O GLN a 356 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'a' and resid 173 through 175 removed outlier: 3.727A pdb=" N GLN a 356 " --> pdb=" O ARG a 235 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ARG a 235 " --> pdb=" O GLN a 356 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL a 340 " --> pdb=" O VAL a 321 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N VAL a 323 " --> pdb=" O ASN a 338 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N ASN a 338 " --> pdb=" O VAL a 323 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'a' and resid 189 through 190 Processing sheet with id=AR9, first strand: chain 'a' and resid 200 through 202 Processing sheet with id=AS1, first strand: chain 'a' and resid 262 through 263 Processing sheet with id=AS2, first strand: chain 'b' and resid 146 through 148 Processing sheet with id=AS3, first strand: chain 'b' and resid 188 through 190 removed outlier: 4.048A pdb=" N THR b 352 " --> pdb=" O THR b 188 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'b' and resid 207 through 208 Processing sheet with id=AS5, first strand: chain 'b' and resid 233 through 234 Processing sheet with id=AS6, first strand: chain 'b' and resid 245 through 248 removed outlier: 3.583A pdb=" N SER b 245 " --> pdb=" O GLN b 320 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N VAL b 247 " --> pdb=" O ALA b 318 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N ALA b 318 " --> pdb=" O VAL b 247 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N VAL b 340 " --> pdb=" O VAL b 321 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N VAL b 323 " --> pdb=" O ASN b 338 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N ASN b 338 " --> pdb=" O VAL b 323 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'b' and resid 262 through 264 removed outlier: 3.553A pdb=" N THR b 257 " --> pdb=" O LYS b 308 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'c' and resid 146 through 148 Processing sheet with id=AS9, first strand: chain 'c' and resid 173 through 175 removed outlier: 3.824A pdb=" N GLN c 356 " --> pdb=" O ARG c 235 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG c 235 " --> pdb=" O GLN c 356 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N THR c 238 " --> pdb=" O SER c 301 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'c' and resid 173 through 175 removed outlier: 3.824A pdb=" N GLN c 356 " --> pdb=" O ARG c 235 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG c 235 " --> pdb=" O GLN c 356 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LYS c 324 " --> pdb=" O THR c 241 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N VAL c 321 " --> pdb=" O VAL c 339 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'c' and resid 188 through 190 Processing sheet with id=AT3, first strand: chain 'c' and resid 200 through 202 Processing sheet with id=AT4, first strand: chain 'c' and resid 261 through 263 removed outlier: 3.991A pdb=" N ASN c 261 " --> pdb=" O VAL c 258 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ASP c 255 " --> pdb=" O GLY c 310 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'd' and resid 146 through 148 Processing sheet with id=AT6, first strand: chain 'd' and resid 207 through 208 removed outlier: 3.597A pdb=" N LYS d 208 " --> pdb=" O LEU d 201 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'd' and resid 233 through 234 Processing sheet with id=AT8, first strand: chain 'd' and resid 244 through 248 removed outlier: 3.574A pdb=" N SER d 245 " --> pdb=" O GLN d 320 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N VAL d 247 " --> pdb=" O ALA d 318 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N ALA d 318 " --> pdb=" O VAL d 247 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N GLY d 319 " --> pdb=" O ALA d 341 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N ALA d 341 " --> pdb=" O GLY d 319 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N VAL d 321 " --> pdb=" O VAL d 339 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'd' and resid 262 through 265 Processing sheet with id=AU1, first strand: chain 'd' and resid 287 through 288 Processing sheet with id=AU2, first strand: chain 'e' and resid 146 through 148 Processing sheet with id=AU3, first strand: chain 'e' and resid 207 through 208 Processing sheet with id=AU4, first strand: chain 'e' and resid 233 through 234 Processing sheet with id=AU5, first strand: chain 'e' and resid 245 through 248 removed outlier: 4.513A pdb=" N VAL e 247 " --> pdb=" O ALA e 318 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N ALA e 318 " --> pdb=" O VAL e 247 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL e 340 " --> pdb=" O VAL e 321 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'e' and resid 255 through 257 Processing sheet with id=AU7, first strand: chain 'f' and resid 146 through 148 Processing sheet with id=AU8, first strand: chain 'f' and resid 173 through 175 removed outlier: 3.601A pdb=" N ARG f 235 " --> pdb=" O GLN f 356 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain 'f' and resid 173 through 175 removed outlier: 3.601A pdb=" N ARG f 235 " --> pdb=" O GLN f 356 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N VAL f 321 " --> pdb=" O VAL f 339 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N VAL f 339 " --> pdb=" O VAL f 321 " (cutoff:3.500A) Processing sheet with id=AV1, first strand: chain 'f' and resid 189 through 190 removed outlier: 3.772A pdb=" N THR f 190 " --> pdb=" O ILE f 350 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'f' and resid 200 through 202 Processing sheet with id=AV3, first strand: chain 'f' and resid 261 through 263 Processing sheet with id=AV4, first strand: chain 'g' and resid 146 through 148 Processing sheet with id=AV5, first strand: chain 'g' and resid 207 through 208 Processing sheet with id=AV6, first strand: chain 'g' and resid 233 through 234 Processing sheet with id=AV7, first strand: chain 'g' and resid 244 through 248 removed outlier: 4.417A pdb=" N VAL g 247 " --> pdb=" O ALA g 318 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N ALA g 318 " --> pdb=" O VAL g 247 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N GLY g 319 " --> pdb=" O ALA g 341 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ALA g 341 " --> pdb=" O GLY g 319 " (cutoff:3.500A) removed outlier: 7.027A pdb=" N VAL g 321 " --> pdb=" O VAL g 339 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LYS g 337 " --> pdb=" O VAL g 323 " (cutoff:3.500A) Processing sheet with id=AV8, first strand: chain 'g' and resid 262 through 264 Processing sheet with id=AV9, first strand: chain 'g' and resid 287 through 288 7114 hydrogen bonds defined for protein. 20388 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: 57.80 Time building geometry restraints manager: 38.36 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 40920 1.34 - 1.46: 13469 1.46 - 1.58: 59494 1.58 - 1.69: 0 1.69 - 1.81: 66 Bond restraints: 113949 Sorted by residual: bond pdb=" N ALA G 168 " pdb=" CA ALA G 168 " ideal model delta sigma weight residual 1.457 1.484 -0.027 1.29e-02 6.01e+03 4.40e+00 bond pdb=" N ALA D 168 " pdb=" CA ALA D 168 " ideal model delta sigma weight residual 1.457 1.483 -0.026 1.29e-02 6.01e+03 4.04e+00 bond pdb=" N ALA O 168 " pdb=" CA ALA O 168 " ideal model delta sigma weight residual 1.457 1.483 -0.026 1.29e-02 6.01e+03 3.96e+00 bond pdb=" N ALA f 168 " pdb=" CA ALA f 168 " ideal model delta sigma weight residual 1.457 1.483 -0.026 1.29e-02 6.01e+03 3.96e+00 bond pdb=" N ALA I 168 " pdb=" CA ALA I 168 " ideal model delta sigma weight residual 1.457 1.483 -0.025 1.29e-02 6.01e+03 3.87e+00 ... (remaining 113944 not shown) Histogram of bond angle deviations from ideal: 100.09 - 106.31: 421 106.31 - 112.53: 61907 112.53 - 118.75: 31580 118.75 - 124.97: 60747 124.97 - 131.19: 313 Bond angle restraints: 154968 Sorted by residual: angle pdb=" N ALA g 388 " pdb=" CA ALA g 388 " pdb=" C ALA g 388 " ideal model delta sigma weight residual 114.75 106.89 7.86 1.26e+00 6.30e-01 3.89e+01 angle pdb=" N ALA K 388 " pdb=" CA ALA K 388 " pdb=" C ALA K 388 " ideal model delta sigma weight residual 114.56 106.88 7.68 1.27e+00 6.20e-01 3.66e+01 angle pdb=" N ALA F 388 " pdb=" CA ALA F 388 " pdb=" C ALA F 388 " ideal model delta sigma weight residual 114.75 107.26 7.49 1.26e+00 6.30e-01 3.53e+01 angle pdb=" N ALA W 388 " pdb=" CA ALA W 388 " pdb=" C ALA W 388 " ideal model delta sigma weight residual 114.75 107.28 7.47 1.26e+00 6.30e-01 3.51e+01 angle pdb=" N ALA H 388 " pdb=" CA ALA H 388 " pdb=" C ALA H 388 " ideal model delta sigma weight residual 114.75 107.32 7.43 1.26e+00 6.30e-01 3.48e+01 ... (remaining 154963 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.00: 63696 18.00 - 35.99: 4297 35.99 - 53.99: 787 53.99 - 71.99: 186 71.99 - 89.99: 103 Dihedral angle restraints: 69069 sinusoidal: 23727 harmonic: 45342 Sorted by residual: dihedral pdb=" CA SER A 167 " pdb=" C SER A 167 " pdb=" N ALA A 168 " pdb=" CA ALA A 168 " ideal model delta harmonic sigma weight residual -180.00 -151.64 -28.36 0 5.00e+00 4.00e-02 3.22e+01 dihedral pdb=" CA LYS D 136 " pdb=" C LYS D 136 " pdb=" N LEU D 137 " pdb=" CA LEU D 137 " ideal model delta harmonic sigma weight residual -180.00 -152.22 -27.78 0 5.00e+00 4.00e-02 3.09e+01 dihedral pdb=" CA SER C 167 " pdb=" C SER C 167 " pdb=" N ALA C 168 " pdb=" CA ALA C 168 " ideal model delta harmonic sigma weight residual -180.00 -152.37 -27.63 0 5.00e+00 4.00e-02 3.05e+01 ... (remaining 69066 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 15620 0.046 - 0.093: 2952 0.093 - 0.139: 827 0.139 - 0.185: 33 0.185 - 0.231: 5 Chirality restraints: 19437 Sorted by residual: chirality pdb=" CB ILE N 212 " pdb=" CA ILE N 212 " pdb=" CG1 ILE N 212 " pdb=" CG2 ILE N 212 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.34e+00 chirality pdb=" CB ILE A 291 " pdb=" CA ILE A 291 " pdb=" CG1 ILE A 291 " pdb=" CG2 ILE A 291 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.21 2.00e-01 2.50e+01 1.09e+00 chirality pdb=" CB ILE O 291 " pdb=" CA ILE O 291 " pdb=" CG1 ILE O 291 " pdb=" CG2 ILE O 291 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.20 2.00e-01 2.50e+01 1.04e+00 ... (remaining 19434 not shown) Planarity restraints: 20823 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLN B 206 " 0.008 2.00e-02 2.50e+03 1.69e-02 2.86e+00 pdb=" C GLN B 206 " -0.029 2.00e-02 2.50e+03 pdb=" O GLN B 206 " 0.011 2.00e-02 2.50e+03 pdb=" N VAL B 207 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASP A 94 " -0.007 2.00e-02 2.50e+03 1.52e-02 2.30e+00 pdb=" CG ASP A 94 " 0.026 2.00e-02 2.50e+03 pdb=" OD1 ASP A 94 " -0.009 2.00e-02 2.50e+03 pdb=" OD2 ASP A 94 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA g 220 " -0.007 2.00e-02 2.50e+03 1.50e-02 2.24e+00 pdb=" C ALA g 220 " 0.026 2.00e-02 2.50e+03 pdb=" O ALA g 220 " -0.010 2.00e-02 2.50e+03 pdb=" N ILE g 221 " -0.009 2.00e-02 2.50e+03 ... (remaining 20820 not shown) Histogram of nonbonded interaction distances: 2.14 - 2.69: 4024 2.69 - 3.24: 131655 3.24 - 3.79: 192623 3.79 - 4.35: 245612 4.35 - 4.90: 386967 Nonbonded interactions: 960881 Sorted by model distance: nonbonded pdb=" O GLY K 143 " pdb=" OG SER L 290 " model vdw 2.137 2.440 nonbonded pdb=" OG SER K 301 " pdb=" OE1 GLU K 305 " model vdw 2.153 2.440 nonbonded pdb=" OG1 THR X 269 " pdb=" OD2 ASP X 273 " model vdw 2.156 2.440 nonbonded pdb=" O ASN U 101 " pdb=" OG SER U 105 " model vdw 2.172 2.440 nonbonded pdb=" OG1 THR a 269 " pdb=" OD2 ASP a 273 " model vdw 2.181 2.440 ... (remaining 960876 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' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'B' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'C' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'D' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'E' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'F' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'G' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'H' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'I' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'J' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'K' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'L' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'M' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'N' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'O' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'P' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'Q' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'R' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'S' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'T' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'U' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'V' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'W' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'X' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'Y' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'Z' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'a' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'b' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'c' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'd' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'e' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'f' and (resid 5 through 242 or resid 244 through 488)) selection = (chain 'g' and (resid 5 through 242 or resid 244 through 488)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 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: 2.890 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 20.000 Check model and map are aligned: 1.260 Set scattering table: 0.780 Process input model: 310.370 Find NCS groups from input model: 6.640 Set up NCS constraints: 0.560 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.810 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 345.390 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7736 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 : 0.002 0.032 113949 Z= 0.164 Angle : 0.726 14.190 154968 Z= 0.456 Chirality : 0.039 0.231 19437 Planarity : 0.002 0.027 20823 Dihedral : 13.567 89.985 39897 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 16.90 Ramachandran Plot: Outliers : 0.35 % Allowed : 8.37 % Favored : 91.28 % Rotamer: Outliers : 0.13 % Allowed : 2.97 % Favored : 96.90 % 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: -2.39 (0.06), residues: 15939 helix: 0.59 (0.06), residues: 7032 sheet: -3.29 (0.08), residues: 2412 loop : -3.44 (0.06), residues: 6495 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.013 0.001 PHE D 426 TYR 0.017 0.001 TYR T 363 ARG 0.009 0.000 ARG A 93 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4327 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 4327 time to evaluate : 9.196 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 16 ARG cc_start: 0.8912 (ttm110) cc_final: 0.8666 (ptp-110) REVERT: A 30 GLN cc_start: 0.9040 (mm110) cc_final: 0.8595 (mm-40) REVERT: A 36 TYR cc_start: 0.8093 (m-10) cc_final: 0.7754 (m-10) REVERT: A 83 GLN cc_start: 0.8816 (tp40) cc_final: 0.8615 (tp40) REVERT: A 95 LEU cc_start: 0.8783 (mt) cc_final: 0.8377 (mp) REVERT: A 98 GLN cc_start: 0.9224 (pt0) cc_final: 0.8828 (pp30) REVERT: A 147 PHE cc_start: 0.8018 (m-10) cc_final: 0.7766 (m-80) REVERT: A 162 GLN cc_start: 0.8620 (tp40) cc_final: 0.8362 (tp40) REVERT: A 276 ASP cc_start: 0.8892 (m-30) cc_final: 0.8665 (m-30) REVERT: A 357 LEU cc_start: 0.8176 (mm) cc_final: 0.7550 (pp) REVERT: A 423 GLN cc_start: 0.9041 (mt0) cc_final: 0.8742 (tp-100) REVERT: A 434 THR cc_start: 0.9567 (t) cc_final: 0.9182 (p) REVERT: A 444 ARG cc_start: 0.9163 (ttt180) cc_final: 0.8922 (ttt90) REVERT: A 462 ASN cc_start: 0.9077 (m-40) cc_final: 0.8762 (t0) REVERT: A 477 ASN cc_start: 0.8424 (p0) cc_final: 0.7972 (p0) REVERT: B 31 ARG cc_start: 0.8789 (mtt180) cc_final: 0.8308 (mtp85) REVERT: B 36 TYR cc_start: 0.7545 (m-10) cc_final: 0.6972 (m-10) REVERT: B 76 GLN cc_start: 0.9235 (tp40) cc_final: 0.9025 (mm110) REVERT: B 119 GLN cc_start: 0.9426 (mm-40) cc_final: 0.8991 (mm-40) REVERT: B 122 GLU cc_start: 0.9099 (tp30) cc_final: 0.8688 (tp30) REVERT: B 136 LYS cc_start: 0.8920 (pttm) cc_final: 0.8433 (mtpp) REVERT: B 209 ASN cc_start: 0.9110 (m-40) cc_final: 0.8872 (m-40) REVERT: B 210 ILE cc_start: 0.9038 (pt) cc_final: 0.8370 (pt) REVERT: B 402 ILE cc_start: 0.8815 (mt) cc_final: 0.8579 (mp) REVERT: B 439 ASN cc_start: 0.8086 (t0) cc_final: 0.6556 (t0) REVERT: B 442 ASN cc_start: 0.8823 (m-40) cc_final: 0.8432 (m110) REVERT: B 455 GLU cc_start: 0.9391 (mp0) cc_final: 0.8565 (mp0) REVERT: C 52 ASN cc_start: 0.9470 (m-40) cc_final: 0.9258 (m110) REVERT: C 66 ARG cc_start: 0.8991 (ttm110) cc_final: 0.8685 (ttm-80) REVERT: C 79 GLU cc_start: 0.8935 (tp30) cc_final: 0.8011 (tp30) REVERT: C 83 GLN cc_start: 0.8670 (mt0) cc_final: 0.7721 (mt0) REVERT: C 139 ASP cc_start: 0.6606 (p0) cc_final: 0.6352 (p0) REVERT: C 154 TYR cc_start: 0.7974 (m-80) cc_final: 0.7593 (m-80) REVERT: C 392 ILE cc_start: 0.8126 (mm) cc_final: 0.7888 (mm) REVERT: C 416 ARG cc_start: 0.9183 (mtp180) cc_final: 0.8481 (mmm-85) REVERT: C 423 GLN cc_start: 0.8572 (mt0) cc_final: 0.7633 (mt0) REVERT: C 436 ILE cc_start: 0.9409 (mt) cc_final: 0.9147 (mt) REVERT: C 467 GLN cc_start: 0.9077 (pt0) cc_final: 0.8801 (pp30) REVERT: D 13 ASN cc_start: 0.9103 (m-40) cc_final: 0.8891 (p0) REVERT: D 17 ASN cc_start: 0.9082 (m-40) cc_final: 0.8869 (m-40) REVERT: D 62 ASN cc_start: 0.9151 (m110) cc_final: 0.8885 (m110) REVERT: D 79 GLU cc_start: 0.8616 (tm-30) cc_final: 0.8296 (tm-30) REVERT: D 120 GLN cc_start: 0.8258 (tt0) cc_final: 0.7764 (pp30) REVERT: D 136 LYS cc_start: 0.7633 (pttm) cc_final: 0.7376 (ptpp) REVERT: D 172 TYR cc_start: 0.7076 (p90) cc_final: 0.6874 (p90) REVERT: D 201 LEU cc_start: 0.8712 (mp) cc_final: 0.8377 (mt) REVERT: D 276 ASP cc_start: 0.9158 (m-30) cc_final: 0.8893 (m-30) REVERT: D 358 ASN cc_start: 0.8948 (p0) cc_final: 0.8727 (m-40) REVERT: E 26 ASN cc_start: 0.9314 (m-40) cc_final: 0.8750 (m-40) REVERT: E 32 LEU cc_start: 0.8450 (tp) cc_final: 0.8173 (tp) REVERT: E 44 ASP cc_start: 0.7271 (t0) cc_final: 0.6889 (t0) REVERT: E 76 GLN cc_start: 0.8416 (tp40) cc_final: 0.7221 (tp40) REVERT: E 106 ASP cc_start: 0.7634 (m-30) cc_final: 0.7170 (m-30) REVERT: E 109 ARG cc_start: 0.8018 (ptp-170) cc_final: 0.7031 (mtt180) REVERT: E 114 LYS cc_start: 0.8936 (ttpt) cc_final: 0.8624 (mttm) REVERT: E 119 GLN cc_start: 0.8704 (mm-40) cc_final: 0.8454 (mm-40) REVERT: E 120 GLN cc_start: 0.8900 (mt0) cc_final: 0.8686 (tt0) REVERT: E 126 ILE cc_start: 0.8291 (mt) cc_final: 0.7755 (mt) REVERT: E 136 LYS cc_start: 0.6615 (pttm) cc_final: 0.6304 (pttp) REVERT: E 148 GLN cc_start: 0.7834 (tt0) cc_final: 0.7377 (pm20) REVERT: E 149 VAL cc_start: 0.9098 (t) cc_final: 0.8863 (t) REVERT: E 155 GLU cc_start: 0.8558 (tm-30) cc_final: 0.8224 (tm-30) REVERT: E 423 GLN cc_start: 0.9164 (tt0) cc_final: 0.8306 (tt0) REVERT: E 432 ASN cc_start: 0.9441 (t0) cc_final: 0.9112 (t0) REVERT: E 452 PHE cc_start: 0.8221 (p90) cc_final: 0.7999 (p90) REVERT: E 455 GLU cc_start: 0.8497 (tm-30) cc_final: 0.8296 (tm-30) REVERT: E 461 LYS cc_start: 0.8878 (tttt) cc_final: 0.8499 (tptt) REVERT: E 481 GLN cc_start: 0.8855 (mp10) cc_final: 0.8468 (mt0) REVERT: F 32 LEU cc_start: 0.9166 (tp) cc_final: 0.8817 (tp) REVERT: F 42 LYS cc_start: 0.7659 (pttm) cc_final: 0.7183 (ptmt) REVERT: F 44 ASP cc_start: 0.6126 (t0) cc_final: 0.5738 (t0) REVERT: F 66 ARG cc_start: 0.7712 (ttm-80) cc_final: 0.6868 (tpt170) REVERT: F 76 GLN cc_start: 0.9506 (tp40) cc_final: 0.8962 (tm-30) REVERT: F 152 ASN cc_start: 0.7981 (m-40) cc_final: 0.7663 (m-40) REVERT: F 155 GLU cc_start: 0.7466 (tt0) cc_final: 0.7172 (tt0) REVERT: F 354 TYR cc_start: 0.8482 (p90) cc_final: 0.6875 (p90) REVERT: F 416 ARG cc_start: 0.9028 (mtp180) cc_final: 0.8448 (ttt180) REVERT: F 418 ASP cc_start: 0.8871 (m-30) cc_final: 0.8617 (m-30) REVERT: F 455 GLU cc_start: 0.8528 (tm-30) cc_final: 0.8007 (tm-30) REVERT: F 461 LYS cc_start: 0.6533 (tttm) cc_final: 0.6145 (pttm) REVERT: G 52 ASN cc_start: 0.9325 (m-40) cc_final: 0.8935 (m110) REVERT: G 54 LEU cc_start: 0.9178 (mm) cc_final: 0.8919 (mm) REVERT: G 57 GLN cc_start: 0.9070 (tp-100) cc_final: 0.8424 (tp-100) REVERT: G 61 LEU cc_start: 0.9681 (mt) cc_final: 0.9392 (mt) REVERT: G 84 GLN cc_start: 0.8999 (tm-30) cc_final: 0.8322 (tm-30) REVERT: G 98 GLN cc_start: 0.9251 (tp40) cc_final: 0.8923 (tm-30) REVERT: G 136 LYS cc_start: 0.8296 (pttm) cc_final: 0.7566 (mtmm) REVERT: G 144 THR cc_start: 0.7347 (m) cc_final: 0.6895 (p) REVERT: G 223 GLU cc_start: 0.9423 (mm-30) cc_final: 0.9100 (tp30) REVERT: G 324 LYS cc_start: 0.9319 (mttt) cc_final: 0.8731 (mmtp) REVERT: G 354 TYR cc_start: 0.7298 (p90) cc_final: 0.7067 (p90) REVERT: G 392 ILE cc_start: 0.9144 (mm) cc_final: 0.8931 (tp) REVERT: G 435 ASN cc_start: 0.9200 (t0) cc_final: 0.8978 (t0) REVERT: G 442 ASN cc_start: 0.7740 (m110) cc_final: 0.7232 (m110) REVERT: G 452 PHE cc_start: 0.8659 (p90) cc_final: 0.8409 (p90) REVERT: G 462 ASN cc_start: 0.9254 (m-40) cc_final: 0.8914 (m-40) REVERT: G 463 GLN cc_start: 0.8863 (tm-30) cc_final: 0.8324 (tm-30) REVERT: G 484 LEU cc_start: 0.8669 (mm) cc_final: 0.8415 (mm) REVERT: H 31 ARG cc_start: 0.8801 (mtt180) cc_final: 0.8543 (ttm110) REVERT: H 79 GLU cc_start: 0.8740 (tp30) cc_final: 0.8500 (tp30) REVERT: H 113 GLN cc_start: 0.8347 (tp40) cc_final: 0.7923 (tp40) REVERT: H 122 GLU cc_start: 0.8156 (tp30) cc_final: 0.7177 (tp30) REVERT: H 152 ASN cc_start: 0.8496 (m-40) cc_final: 0.8275 (t0) REVERT: H 154 TYR cc_start: 0.7844 (m-80) cc_final: 0.7619 (m-80) REVERT: H 223 GLU cc_start: 0.8885 (pp20) cc_final: 0.8543 (pp20) REVERT: H 281 ASN cc_start: 0.8926 (t0) cc_final: 0.8448 (t0) REVERT: H 332 PHE cc_start: 0.8494 (m-80) cc_final: 0.8119 (m-10) REVERT: H 354 TYR cc_start: 0.8561 (p90) cc_final: 0.8079 (p90) REVERT: H 427 LYS cc_start: 0.9138 (ptpp) cc_final: 0.8795 (ptpp) REVERT: H 442 ASN cc_start: 0.9056 (t0) cc_final: 0.8468 (t0) REVERT: H 463 GLN cc_start: 0.8531 (tm-30) cc_final: 0.7822 (tp40) REVERT: H 467 GLN cc_start: 0.9013 (mm-40) cc_final: 0.8797 (mm-40) REVERT: H 473 LEU cc_start: 0.9342 (mm) cc_final: 0.8905 (mm) REVERT: H 484 LEU cc_start: 0.8423 (mm) cc_final: 0.8049 (mm) REVERT: I 52 ASN cc_start: 0.9738 (m-40) cc_final: 0.9275 (m-40) REVERT: I 56 ASN cc_start: 0.8848 (m-40) cc_final: 0.8298 (t0) REVERT: I 95 LEU cc_start: 0.9229 (pp) cc_final: 0.8877 (pp) REVERT: I 119 GLN cc_start: 0.9214 (mm-40) cc_final: 0.8698 (mm-40) REVERT: I 142 PHE cc_start: 0.7155 (t80) cc_final: 0.6938 (t80) REVERT: I 391 ASP cc_start: 0.8079 (t0) cc_final: 0.7854 (t0) REVERT: I 418 ASP cc_start: 0.8906 (m-30) cc_final: 0.8701 (m-30) REVERT: I 461 LYS cc_start: 0.9222 (tttt) cc_final: 0.8620 (tttp) REVERT: I 466 GLN cc_start: 0.8805 (mm-40) cc_final: 0.8069 (tp40) REVERT: I 475 GLN cc_start: 0.9286 (pt0) cc_final: 0.8968 (pp30) REVERT: J 16 ARG cc_start: 0.8640 (ttm110) cc_final: 0.8261 (ttm170) REVERT: J 69 ASN cc_start: 0.9043 (t0) cc_final: 0.8592 (t0) REVERT: J 95 LEU cc_start: 0.8992 (mm) cc_final: 0.8693 (mm) REVERT: J 115 GLU cc_start: 0.9281 (tm-30) cc_final: 0.8882 (tm-30) REVERT: J 125 ARG cc_start: 0.8778 (ttp80) cc_final: 0.8533 (ttp80) REVERT: J 126 ILE cc_start: 0.9306 (mt) cc_final: 0.8324 (mt) REVERT: J 209 ASN cc_start: 0.9199 (m-40) cc_final: 0.8833 (m-40) REVERT: J 396 ASP cc_start: 0.8277 (p0) cc_final: 0.7700 (p0) REVERT: J 423 GLN cc_start: 0.8242 (mt0) cc_final: 0.7820 (mm-40) REVERT: J 427 LYS cc_start: 0.9192 (tptp) cc_final: 0.8960 (pttm) REVERT: J 461 LYS cc_start: 0.8985 (ttpp) cc_final: 0.8611 (tttp) REVERT: K 69 ASN cc_start: 0.9027 (m-40) cc_final: 0.8807 (t0) REVERT: K 84 GLN cc_start: 0.8879 (mm-40) cc_final: 0.8425 (tp-100) REVERT: K 91 ARG cc_start: 0.9329 (tpt-90) cc_final: 0.9005 (tpp80) REVERT: K 92 ILE cc_start: 0.9112 (mm) cc_final: 0.8905 (mt) REVERT: K 119 GLN cc_start: 0.9250 (mm-40) cc_final: 0.9033 (mm-40) REVERT: K 128 ASP cc_start: 0.8336 (t0) cc_final: 0.8026 (t0) REVERT: K 152 ASN cc_start: 0.8282 (m-40) cc_final: 0.8022 (m-40) REVERT: K 154 TYR cc_start: 0.6610 (m-80) cc_final: 0.6395 (m-80) REVERT: K 155 GLU cc_start: 0.8560 (tm-30) cc_final: 0.7515 (tm-30) REVERT: K 172 TYR cc_start: 0.6595 (m-10) cc_final: 0.6360 (m-10) REVERT: K 297 LEU cc_start: 0.8577 (mt) cc_final: 0.8118 (mt) REVERT: K 305 GLU cc_start: 0.8549 (mp0) cc_final: 0.8307 (mp0) REVERT: K 384 LYS cc_start: 0.9158 (mmtm) cc_final: 0.8887 (tptt) REVERT: K 402 ILE cc_start: 0.8438 (mt) cc_final: 0.8216 (mt) REVERT: K 416 ARG cc_start: 0.9053 (mtp180) cc_final: 0.8815 (tpp80) REVERT: K 462 ASN cc_start: 0.9162 (m-40) cc_final: 0.8901 (m-40) REVERT: K 466 GLN cc_start: 0.9061 (mm-40) cc_final: 0.8746 (mm110) REVERT: K 473 LEU cc_start: 0.8861 (mt) cc_final: 0.8461 (tp) REVERT: K 479 LEU cc_start: 0.8423 (mp) cc_final: 0.8132 (mt) REVERT: K 481 GLN cc_start: 0.8400 (mt0) cc_final: 0.8161 (pt0) REVERT: L 13 ASN cc_start: 0.8550 (m-40) cc_final: 0.7887 (p0) REVERT: L 39 ASN cc_start: 0.8075 (t0) cc_final: 0.7830 (t0) REVERT: L 49 GLN cc_start: 0.8592 (tp40) cc_final: 0.7992 (tm-30) REVERT: L 148 GLN cc_start: 0.8781 (tt0) cc_final: 0.6794 (pm20) REVERT: L 273 ASP cc_start: 0.8358 (m-30) cc_final: 0.7880 (t0) REVERT: L 324 LYS cc_start: 0.9153 (mtmm) cc_final: 0.8674 (mtmm) REVERT: L 332 PHE cc_start: 0.5630 (t80) cc_final: 0.4736 (t80) REVERT: L 427 LYS cc_start: 0.9395 (pttm) cc_final: 0.8769 (tptt) REVERT: L 428 ASN cc_start: 0.9241 (m-40) cc_final: 0.8841 (m-40) REVERT: L 444 ARG cc_start: 0.9141 (ttt180) cc_final: 0.8933 (ttp80) REVERT: M 98 GLN cc_start: 0.8450 (mt0) cc_final: 0.8160 (mp10) REVERT: M 391 ASP cc_start: 0.8795 (t0) cc_final: 0.8328 (t70) REVERT: M 396 ASP cc_start: 0.8113 (p0) cc_final: 0.7834 (p0) REVERT: M 418 ASP cc_start: 0.8220 (m-30) cc_final: 0.8002 (m-30) REVERT: M 429 THR cc_start: 0.9272 (t) cc_final: 0.8900 (m) REVERT: M 461 LYS cc_start: 0.9239 (tttt) cc_final: 0.8332 (tttp) REVERT: M 462 ASN cc_start: 0.9211 (m-40) cc_final: 0.8361 (t0) REVERT: M 466 GLN cc_start: 0.9034 (mm-40) cc_final: 0.8683 (mm110) REVERT: M 467 GLN cc_start: 0.9028 (mm-40) cc_final: 0.8431 (tt0) REVERT: N 21 SER cc_start: 0.9198 (m) cc_final: 0.8699 (p) REVERT: N 26 ASN cc_start: 0.9027 (m110) cc_final: 0.8726 (m110) REVERT: N 66 ARG cc_start: 0.9005 (mtp-110) cc_final: 0.8702 (mtp-110) REVERT: N 69 ASN cc_start: 0.9217 (m-40) cc_final: 0.9016 (m110) REVERT: N 82 LEU cc_start: 0.8791 (mt) cc_final: 0.8571 (mt) REVERT: N 87 ASN cc_start: 0.9088 (m110) cc_final: 0.8882 (m110) REVERT: N 114 LYS cc_start: 0.9426 (mtpt) cc_final: 0.9016 (tttt) REVERT: N 126 ILE cc_start: 0.8935 (mt) cc_final: 0.7777 (mt) REVERT: N 136 LYS cc_start: 0.7175 (pttm) cc_final: 0.6948 (ptpp) REVERT: N 231 ASN cc_start: 0.9080 (m-40) cc_final: 0.8385 (p0) REVERT: N 308 LYS cc_start: 0.8703 (ttpp) cc_final: 0.8492 (ttpp) REVERT: N 309 PHE cc_start: 0.8517 (m-80) cc_final: 0.8141 (m-80) REVERT: N 325 VAL cc_start: 0.7520 (t) cc_final: 0.7155 (t) REVERT: O 18 LEU cc_start: 0.9051 (mt) cc_final: 0.8838 (mt) REVERT: O 26 ASN cc_start: 0.9294 (m-40) cc_final: 0.9028 (m110) REVERT: O 49 GLN cc_start: 0.9011 (tp40) cc_final: 0.8697 (tm-30) REVERT: O 53 ARG cc_start: 0.9041 (mtp85) cc_final: 0.8801 (mtm110) REVERT: O 76 GLN cc_start: 0.9004 (tp40) cc_final: 0.8662 (mm-40) REVERT: O 92 ILE cc_start: 0.9352 (mm) cc_final: 0.9021 (mm) REVERT: O 122 GLU cc_start: 0.8284 (tp30) cc_final: 0.7472 (tm-30) REVERT: O 148 GLN cc_start: 0.8190 (tt0) cc_final: 0.7669 (pm20) REVERT: O 331 LYS cc_start: 0.9092 (ptpp) cc_final: 0.8512 (pttp) REVERT: O 357 LEU cc_start: 0.8931 (mm) cc_final: 0.8567 (mm) REVERT: O 392 ILE cc_start: 0.9263 (mm) cc_final: 0.9054 (tp) REVERT: O 425 ARG cc_start: 0.8459 (ttt90) cc_final: 0.8248 (ttm-80) REVERT: O 438 GLU cc_start: 0.8772 (tp30) cc_final: 0.8543 (tp30) REVERT: O 446 ARG cc_start: 0.8413 (mtt90) cc_final: 0.7685 (ptp-110) REVERT: O 466 GLN cc_start: 0.8536 (mm-40) cc_final: 0.7886 (tp40) REVERT: P 89 LEU cc_start: 0.9349 (tp) cc_final: 0.8982 (tt) REVERT: P 98 GLN cc_start: 0.9149 (tp40) cc_final: 0.8936 (tp-100) REVERT: P 113 GLN cc_start: 0.9435 (tp40) cc_final: 0.9131 (mm-40) REVERT: P 114 LYS cc_start: 0.9509 (ptpp) cc_final: 0.9195 (ptmm) REVERT: P 115 GLU cc_start: 0.9239 (tm-30) cc_final: 0.9035 (tm-30) REVERT: P 155 GLU cc_start: 0.8674 (tp30) cc_final: 0.8288 (tp30) REVERT: P 223 GLU cc_start: 0.9414 (mp0) cc_final: 0.9208 (mp0) REVERT: P 224 LYS cc_start: 0.9478 (mmmm) cc_final: 0.9064 (mtpt) REVERT: P 309 PHE cc_start: 0.9102 (m-80) cc_final: 0.8890 (m-80) REVERT: P 324 LYS cc_start: 0.9351 (mtmt) cc_final: 0.9082 (mppt) REVERT: P 329 ASP cc_start: 0.9093 (p0) cc_final: 0.8823 (p0) REVERT: P 332 PHE cc_start: 0.8615 (m-80) cc_final: 0.8272 (m-80) REVERT: P 416 ARG cc_start: 0.9066 (mtp180) cc_final: 0.8661 (tmt170) REVERT: P 419 LEU cc_start: 0.8338 (mt) cc_final: 0.8026 (mt) REVERT: P 435 ASN cc_start: 0.9255 (t0) cc_final: 0.9023 (t0) REVERT: P 467 GLN cc_start: 0.8940 (tt0) cc_final: 0.8402 (tt0) REVERT: Q 44 ASP cc_start: 0.7301 (t0) cc_final: 0.7081 (t0) REVERT: Q 76 GLN cc_start: 0.8868 (tp40) cc_final: 0.8324 (tp40) REVERT: Q 87 ASN cc_start: 0.9193 (m110) cc_final: 0.8976 (m110) REVERT: Q 88 ILE cc_start: 0.9434 (mm) cc_final: 0.9178 (pt) REVERT: Q 122 GLU cc_start: 0.8575 (tp30) cc_final: 0.8372 (tp30) REVERT: Q 125 ARG cc_start: 0.8597 (ttp80) cc_final: 0.7739 (ttp80) REVERT: Q 252 LEU cc_start: 0.9327 (mp) cc_final: 0.9085 (tp) REVERT: Q 455 GLU cc_start: 0.8215 (tp30) cc_final: 0.7866 (tp30) REVERT: R 49 GLN cc_start: 0.8972 (tp40) cc_final: 0.8723 (tm-30) REVERT: R 50 ILE cc_start: 0.9700 (mm) cc_final: 0.9370 (mm) REVERT: R 52 ASN cc_start: 0.9586 (m-40) cc_final: 0.9366 (m110) REVERT: R 76 GLN cc_start: 0.8646 (tp40) cc_final: 0.8201 (tp40) REVERT: R 109 ARG cc_start: 0.7952 (ptp-170) cc_final: 0.7392 (mtt180) REVERT: R 135 ARG cc_start: 0.5829 (ptm-80) cc_final: 0.5497 (ptp-170) REVERT: R 152 ASN cc_start: 0.8273 (t0) cc_final: 0.7858 (t0) REVERT: R 223 GLU cc_start: 0.9204 (mp0) cc_final: 0.8962 (mp0) REVERT: R 238 THR cc_start: 0.8229 (m) cc_final: 0.8014 (p) REVERT: R 255 ASP cc_start: 0.8823 (m-30) cc_final: 0.8567 (m-30) REVERT: R 272 GLN cc_start: 0.8854 (tp40) cc_final: 0.8567 (tp-100) REVERT: R 287 ILE cc_start: 0.9067 (pt) cc_final: 0.8777 (mm) REVERT: R 354 TYR cc_start: 0.9452 (p90) cc_final: 0.9195 (p90) REVERT: R 361 THR cc_start: 0.8912 (m) cc_final: 0.8421 (m) REVERT: R 392 ILE cc_start: 0.9138 (tp) cc_final: 0.8632 (tp) REVERT: R 423 GLN cc_start: 0.9296 (tm-30) cc_final: 0.9018 (pp30) REVERT: R 424 ASN cc_start: 0.9156 (m-40) cc_final: 0.8247 (m110) REVERT: R 431 ASP cc_start: 0.9039 (t70) cc_final: 0.8449 (t70) REVERT: R 434 THR cc_start: 0.9378 (p) cc_final: 0.8041 (p) REVERT: R 436 ILE cc_start: 0.9426 (mm) cc_final: 0.9189 (mm) REVERT: R 481 GLN cc_start: 0.9123 (tt0) cc_final: 0.8853 (pp30) REVERT: S 31 ARG cc_start: 0.8895 (mtt180) cc_final: 0.8560 (mtm-85) REVERT: S 66 ARG cc_start: 0.8813 (mmm-85) cc_final: 0.8370 (tpt170) REVERT: S 76 GLN cc_start: 0.9478 (tp40) cc_final: 0.9017 (pp30) REVERT: S 88 ILE cc_start: 0.9354 (mm) cc_final: 0.8951 (tt) REVERT: S 95 LEU cc_start: 0.9361 (mt) cc_final: 0.9081 (tp) REVERT: S 116 VAL cc_start: 0.9339 (m) cc_final: 0.8807 (p) REVERT: S 154 TYR cc_start: 0.7536 (m-80) cc_final: 0.7020 (m-10) REVERT: S 155 GLU cc_start: 0.7653 (pt0) cc_final: 0.7403 (pt0) REVERT: S 265 LEU cc_start: 0.8118 (mm) cc_final: 0.7754 (mm) REVERT: S 305 GLU cc_start: 0.8086 (mp0) cc_final: 0.7857 (mp0) REVERT: S 309 PHE cc_start: 0.9126 (m-80) cc_final: 0.8852 (m-80) REVERT: S 358 ASN cc_start: 0.8036 (m-40) cc_final: 0.7678 (t0) REVERT: S 384 LYS cc_start: 0.8669 (tppt) cc_final: 0.8329 (tppt) REVERT: S 391 ASP cc_start: 0.8922 (t0) cc_final: 0.8630 (t0) REVERT: S 400 ASN cc_start: 0.9114 (m-40) cc_final: 0.8895 (m-40) REVERT: S 424 ASN cc_start: 0.9256 (t0) cc_final: 0.8886 (t0) REVERT: S 439 ASN cc_start: 0.8710 (m-40) cc_final: 0.8182 (m-40) REVERT: T 24 ASP cc_start: 0.8901 (t0) cc_final: 0.8619 (t0) REVERT: T 42 LYS cc_start: 0.8553 (pttm) cc_final: 0.7829 (pttm) REVERT: T 76 GLN cc_start: 0.9268 (pt0) cc_final: 0.8935 (pt0) REVERT: T 120 GLN cc_start: 0.8987 (mt0) cc_final: 0.8733 (mt0) REVERT: T 125 ARG cc_start: 0.8614 (ttp80) cc_final: 0.8221 (ttp80) REVERT: T 206 GLN cc_start: 0.7857 (tm-30) cc_final: 0.7419 (tm-30) REVERT: T 354 TYR cc_start: 0.8555 (p90) cc_final: 0.7973 (p90) REVERT: T 391 ASP cc_start: 0.8293 (t70) cc_final: 0.7854 (t0) REVERT: T 392 ILE cc_start: 0.8669 (mm) cc_final: 0.8368 (tp) REVERT: T 424 ASN cc_start: 0.9241 (m-40) cc_final: 0.8909 (m-40) REVERT: T 437 SER cc_start: 0.9318 (t) cc_final: 0.8846 (p) REVERT: T 462 ASN cc_start: 0.8751 (m-40) cc_final: 0.7898 (m110) REVERT: T 475 GLN cc_start: 0.8980 (tp40) cc_final: 0.8743 (tm-30) REVERT: U 66 ARG cc_start: 0.8879 (mmm-85) cc_final: 0.8632 (mmm160) REVERT: U 69 ASN cc_start: 0.9287 (m-40) cc_final: 0.9003 (m110) REVERT: U 83 GLN cc_start: 0.9292 (tm-30) cc_final: 0.9048 (tm-30) REVERT: U 84 GLN cc_start: 0.9034 (tp-100) cc_final: 0.8027 (mm110) REVERT: U 88 ILE cc_start: 0.9330 (mm) cc_final: 0.9130 (tt) REVERT: U 90 GLN cc_start: 0.9382 (pt0) cc_final: 0.8962 (pt0) REVERT: U 119 GLN cc_start: 0.9045 (mm-40) cc_final: 0.8713 (mm-40) REVERT: U 128 ASP cc_start: 0.8469 (t0) cc_final: 0.8126 (t70) REVERT: U 273 ASP cc_start: 0.8730 (t70) cc_final: 0.8307 (t70) REVERT: U 384 LYS cc_start: 0.9123 (mmtt) cc_final: 0.8920 (mmmt) REVERT: U 427 LYS cc_start: 0.9292 (pttm) cc_final: 0.9080 (ptpt) REVERT: U 429 THR cc_start: 0.8538 (m) cc_final: 0.7802 (m) REVERT: U 439 ASN cc_start: 0.8961 (m-40) cc_final: 0.7828 (t0) REVERT: U 461 LYS cc_start: 0.9208 (ttpt) cc_final: 0.8936 (tmmt) REVERT: U 466 GLN cc_start: 0.8738 (mm-40) cc_final: 0.8306 (mm-40) REVERT: V 26 ASN cc_start: 0.9170 (m-40) cc_final: 0.8943 (m-40) REVERT: V 37 ARG cc_start: 0.8351 (ptm-80) cc_final: 0.7895 (ttp80) REVERT: V 87 ASN cc_start: 0.9176 (m-40) cc_final: 0.8561 (m-40) REVERT: V 119 GLN cc_start: 0.9451 (mm-40) cc_final: 0.9185 (mm110) REVERT: V 132 PHE cc_start: 0.8931 (t80) cc_final: 0.8196 (t80) REVERT: V 155 GLU cc_start: 0.8578 (pt0) cc_final: 0.8245 (pt0) REVERT: V 252 LEU cc_start: 0.7662 (mp) cc_final: 0.7364 (mm) REVERT: V 254 PHE cc_start: 0.9117 (p90) cc_final: 0.8789 (p90) REVERT: V 333 GLU cc_start: 0.8669 (mt-10) cc_final: 0.8347 (tp30) REVERT: V 391 ASP cc_start: 0.9126 (t0) cc_final: 0.8800 (t70) REVERT: V 396 ASP cc_start: 0.8185 (p0) cc_final: 0.7844 (p0) REVERT: V 442 ASN cc_start: 0.9289 (t0) cc_final: 0.9008 (t0) REVERT: V 452 PHE cc_start: 0.8111 (p90) cc_final: 0.7778 (p90) REVERT: V 455 GLU cc_start: 0.8461 (mp0) cc_final: 0.8124 (mp0) REVERT: V 475 GLN cc_start: 0.8939 (tp40) cc_final: 0.8685 (tm-30) REVERT: W 42 LYS cc_start: 0.7495 (pttm) cc_final: 0.7270 (pptt) REVERT: W 136 LYS cc_start: 0.7444 (pttm) cc_final: 0.6791 (pttp) REVERT: W 219 LYS cc_start: 0.9507 (ptpt) cc_final: 0.9135 (ptpp) REVERT: W 428 ASN cc_start: 0.9326 (m-40) cc_final: 0.9019 (m-40) REVERT: W 431 ASP cc_start: 0.8607 (t0) cc_final: 0.7747 (t0) REVERT: W 467 GLN cc_start: 0.8457 (tp-100) cc_final: 0.8015 (tp-100) REVERT: X 30 GLN cc_start: 0.8711 (tm-30) cc_final: 0.8121 (tm-30) REVERT: X 34 THR cc_start: 0.8925 (t) cc_final: 0.8542 (p) REVERT: X 83 GLN cc_start: 0.8935 (tp40) cc_final: 0.8631 (tp-100) REVERT: X 120 GLN cc_start: 0.8423 (tt0) cc_final: 0.7897 (pt0) REVERT: X 124 THR cc_start: 0.8735 (m) cc_final: 0.8440 (p) REVERT: X 208 LYS cc_start: 0.9290 (mmtp) cc_final: 0.9011 (mmtt) REVERT: X 273 ASP cc_start: 0.9629 (m-30) cc_final: 0.9415 (m-30) REVERT: X 281 ASN cc_start: 0.8940 (m110) cc_final: 0.8545 (t0) REVERT: X 324 LYS cc_start: 0.9143 (mppt) cc_final: 0.8463 (mmtm) REVERT: X 384 LYS cc_start: 0.8482 (mttt) cc_final: 0.7992 (mtmm) REVERT: X 448 LYS cc_start: 0.9025 (mmmm) cc_final: 0.8753 (tppt) REVERT: X 452 PHE cc_start: 0.8654 (p90) cc_final: 0.8450 (p90) REVERT: X 466 GLN cc_start: 0.9382 (mm-40) cc_final: 0.9113 (mm110) REVERT: Y 25 LEU cc_start: 0.9407 (tp) cc_final: 0.9170 (tp) REVERT: Y 72 ILE cc_start: 0.9482 (mt) cc_final: 0.9084 (tp) REVERT: Y 76 GLN cc_start: 0.9559 (tp40) cc_final: 0.9352 (mm-40) REVERT: Y 83 GLN cc_start: 0.9365 (tm-30) cc_final: 0.9155 (tm-30) REVERT: Y 88 ILE cc_start: 0.9533 (mm) cc_final: 0.8920 (pt) REVERT: Y 122 GLU cc_start: 0.8683 (mm-30) cc_final: 0.8405 (mm-30) REVERT: Y 208 LYS cc_start: 0.9610 (tptp) cc_final: 0.9356 (tptp) REVERT: Y 209 ASN cc_start: 0.9607 (m-40) cc_final: 0.9316 (m-40) REVERT: Y 426 PHE cc_start: 0.9284 (m-10) cc_final: 0.8951 (m-80) REVERT: Y 446 ARG cc_start: 0.8810 (mtt90) cc_final: 0.8458 (mtt90) REVERT: Y 455 GLU cc_start: 0.9167 (tp30) cc_final: 0.8913 (tp30) REVERT: Y 462 ASN cc_start: 0.9204 (m-40) cc_final: 0.8808 (m-40) REVERT: Y 466 GLN cc_start: 0.8541 (mm-40) cc_final: 0.7926 (mm-40) REVERT: Y 475 GLN cc_start: 0.8744 (tp40) cc_final: 0.8506 (tp-100) REVERT: Z 8 ASN cc_start: 0.8569 (p0) cc_final: 0.8236 (p0) REVERT: Z 44 ASP cc_start: 0.7740 (t0) cc_final: 0.7464 (t0) REVERT: Z 53 ARG cc_start: 0.9285 (mtp-110) cc_final: 0.9062 (ttm110) REVERT: Z 95 LEU cc_start: 0.9149 (pp) cc_final: 0.8806 (pp) REVERT: Z 119 GLN cc_start: 0.9383 (mm-40) cc_final: 0.8842 (mm110) REVERT: Z 416 ARG cc_start: 0.9116 (mtp180) cc_final: 0.8663 (mmm-85) REVERT: Z 439 ASN cc_start: 0.8747 (m-40) cc_final: 0.8475 (m110) REVERT: Z 442 ASN cc_start: 0.9216 (m-40) cc_final: 0.8826 (t0) REVERT: Z 446 ARG cc_start: 0.8813 (mtt90) cc_final: 0.7720 (mtt90) REVERT: Z 462 ASN cc_start: 0.9171 (m-40) cc_final: 0.8808 (m-40) REVERT: Z 467 GLN cc_start: 0.9094 (mm-40) cc_final: 0.8843 (tt0) REVERT: a 44 ASP cc_start: 0.8470 (t0) cc_final: 0.8192 (t0) REVERT: a 49 GLN cc_start: 0.9489 (tp40) cc_final: 0.9065 (tm-30) REVERT: a 69 ASN cc_start: 0.9348 (m-40) cc_final: 0.8755 (m110) REVERT: a 87 ASN cc_start: 0.9325 (m-40) cc_final: 0.8941 (m-40) REVERT: a 92 ILE cc_start: 0.9765 (mm) cc_final: 0.9460 (mm) REVERT: a 136 LYS cc_start: 0.8321 (pttm) cc_final: 0.7857 (mtpt) REVERT: a 155 GLU cc_start: 0.9184 (tp30) cc_final: 0.8404 (tp30) REVERT: a 172 TYR cc_start: 0.6293 (p90) cc_final: 0.5526 (p90) REVERT: a 391 ASP cc_start: 0.8750 (t0) cc_final: 0.8505 (t70) REVERT: a 412 ILE cc_start: 0.9333 (mm) cc_final: 0.9128 (tp) REVERT: a 416 ARG cc_start: 0.8996 (mtp180) cc_final: 0.8618 (mtp180) REVERT: a 444 ARG cc_start: 0.9519 (ttt180) cc_final: 0.9129 (ttm-80) REVERT: a 448 LYS cc_start: 0.9086 (mmmm) cc_final: 0.8707 (mmmm) REVERT: a 467 GLN cc_start: 0.8510 (tt0) cc_final: 0.8239 (tt0) REVERT: b 42 LYS cc_start: 0.7978 (pttm) cc_final: 0.7622 (pttm) REVERT: b 69 ASN cc_start: 0.8966 (m-40) cc_final: 0.8729 (m110) REVERT: b 76 GLN cc_start: 0.9205 (tp40) cc_final: 0.8535 (tp40) REVERT: b 79 GLU cc_start: 0.8247 (tp30) cc_final: 0.7423 (tp30) REVERT: b 106 ASP cc_start: 0.7888 (m-30) cc_final: 0.7531 (m-30) REVERT: b 128 ASP cc_start: 0.9070 (t0) cc_final: 0.8710 (t0) REVERT: b 154 TYR cc_start: 0.6596 (m-80) cc_final: 0.6390 (m-80) REVERT: b 219 LYS cc_start: 0.9434 (ptpp) cc_final: 0.9087 (ptpp) REVERT: b 224 LYS cc_start: 0.9574 (mmtt) cc_final: 0.9157 (mtpt) REVERT: b 225 MET cc_start: 0.8481 (mmm) cc_final: 0.8192 (mmm) REVERT: b 254 PHE cc_start: 0.9463 (p90) cc_final: 0.9113 (p90) REVERT: b 273 ASP cc_start: 0.9180 (m-30) cc_final: 0.8628 (t0) REVERT: b 287 ILE cc_start: 0.9546 (pt) cc_final: 0.9291 (mm) REVERT: b 305 GLU cc_start: 0.7821 (mp0) cc_final: 0.7571 (mp0) REVERT: b 324 LYS cc_start: 0.8744 (mtmt) cc_final: 0.8460 (mppt) REVERT: b 416 ARG cc_start: 0.9022 (mtp180) cc_final: 0.8574 (mmm-85) REVERT: b 424 ASN cc_start: 0.9368 (m-40) cc_final: 0.9122 (t0) REVERT: b 439 ASN cc_start: 0.9107 (t0) cc_final: 0.8593 (t0) REVERT: b 461 LYS cc_start: 0.8993 (ttpp) cc_final: 0.8557 (ptpt) REVERT: b 475 GLN cc_start: 0.7985 (tp40) cc_final: 0.7688 (tp-100) REVERT: c 17 ASN cc_start: 0.9017 (m-40) cc_final: 0.8749 (m-40) REVERT: c 44 ASP cc_start: 0.7164 (t0) cc_final: 0.6628 (t0) REVERT: c 49 GLN cc_start: 0.9031 (tm-30) cc_final: 0.8725 (tm-30) REVERT: c 53 ARG cc_start: 0.8715 (mtm180) cc_final: 0.8490 (mtm180) REVERT: c 69 ASN cc_start: 0.9213 (m-40) cc_final: 0.8833 (t0) REVERT: c 90 GLN cc_start: 0.8876 (pt0) cc_final: 0.8651 (pt0) REVERT: c 114 LYS cc_start: 0.9452 (ttpt) cc_final: 0.9054 (mttm) REVERT: c 122 GLU cc_start: 0.8823 (tp30) cc_final: 0.8372 (tp30) REVERT: c 209 ASN cc_start: 0.9084 (m-40) cc_final: 0.8831 (m-40) REVERT: c 224 LYS cc_start: 0.8718 (mttt) cc_final: 0.8445 (mtmt) REVERT: c 391 ASP cc_start: 0.8591 (t0) cc_final: 0.8205 (t70) REVERT: c 396 ASP cc_start: 0.8649 (p0) cc_final: 0.8419 (p0) REVERT: c 418 ASP cc_start: 0.8942 (t0) cc_final: 0.8669 (m-30) REVERT: c 419 LEU cc_start: 0.9231 (mt) cc_final: 0.9012 (mt) REVERT: c 424 ASN cc_start: 0.9233 (m-40) cc_final: 0.8948 (m-40) REVERT: c 425 ARG cc_start: 0.8561 (ttt90) cc_final: 0.8195 (ttt90) REVERT: c 436 ILE cc_start: 0.9605 (mt) cc_final: 0.9400 (mt) REVERT: d 26 ASN cc_start: 0.9346 (m-40) cc_final: 0.9115 (m110) REVERT: d 31 ARG cc_start: 0.8836 (mtt180) cc_final: 0.8413 (ttm110) REVERT: d 69 ASN cc_start: 0.8887 (m-40) cc_final: 0.8329 (t0) REVERT: d 82 LEU cc_start: 0.9221 (mm) cc_final: 0.8600 (mm) REVERT: d 88 ILE cc_start: 0.9292 (mm) cc_final: 0.8678 (tt) REVERT: d 98 GLN cc_start: 0.9059 (tm-30) cc_final: 0.8430 (tm-30) REVERT: d 106 ASP cc_start: 0.8207 (t70) cc_final: 0.7444 (t70) REVERT: d 115 GLU cc_start: 0.8620 (tm-30) cc_final: 0.8407 (tm-30) REVERT: d 119 GLN cc_start: 0.9142 (mm-40) cc_final: 0.8689 (mm-40) REVERT: d 132 PHE cc_start: 0.8244 (t80) cc_final: 0.7985 (t80) REVERT: d 136 LYS cc_start: 0.8488 (pttm) cc_final: 0.8140 (mtmm) REVERT: d 155 GLU cc_start: 0.8210 (tm-30) cc_final: 0.7651 (tm-30) REVERT: d 288 THR cc_start: 0.8928 (m) cc_final: 0.8642 (p) REVERT: d 363 TYR cc_start: 0.6432 (p90) cc_final: 0.6165 (p90) REVERT: d 436 ILE cc_start: 0.9264 (tp) cc_final: 0.9004 (tp) REVERT: d 472 ILE cc_start: 0.9509 (mm) cc_final: 0.9070 (mm) REVERT: e 27 THR cc_start: 0.9436 (p) cc_final: 0.9085 (p) REVERT: e 42 LYS cc_start: 0.8360 (pttm) cc_final: 0.7699 (ptmm) REVERT: e 83 GLN cc_start: 0.9278 (mt0) cc_final: 0.9028 (mm-40) REVERT: e 91 ARG cc_start: 0.9462 (tpp-160) cc_final: 0.9105 (mmm160) REVERT: e 95 LEU cc_start: 0.9628 (pp) cc_final: 0.8706 (pp) REVERT: e 115 GLU cc_start: 0.8938 (tm-30) cc_final: 0.8722 (tm-30) REVERT: e 132 PHE cc_start: 0.8613 (t80) cc_final: 0.8366 (t80) REVERT: e 201 LEU cc_start: 0.8701 (tp) cc_final: 0.8489 (tp) REVERT: e 219 LYS cc_start: 0.9521 (ptpp) cc_final: 0.9310 (ptpp) REVERT: e 354 TYR cc_start: 0.6300 (p90) cc_final: 0.6088 (p90) REVERT: e 455 GLU cc_start: 0.8788 (tp30) cc_final: 0.8536 (tp30) REVERT: e 461 LYS cc_start: 0.9203 (tttt) cc_final: 0.8612 (tttp) REVERT: e 478 GLN cc_start: 0.8475 (mm-40) cc_final: 0.7956 (tp-100) REVERT: f 76 GLN cc_start: 0.8775 (tp40) cc_final: 0.7809 (tm-30) REVERT: f 88 ILE cc_start: 0.9281 (mm) cc_final: 0.8984 (mm) REVERT: f 154 TYR cc_start: 0.8172 (m-80) cc_final: 0.7968 (m-10) REVERT: f 329 ASP cc_start: 0.8052 (p0) cc_final: 0.7656 (t0) REVERT: f 427 LYS cc_start: 0.9232 (mmtt) cc_final: 0.8957 (mmtt) REVERT: g 17 ASN cc_start: 0.9109 (t0) cc_final: 0.8834 (t0) REVERT: g 72 ILE cc_start: 0.9143 (mt) cc_final: 0.8842 (mt) REVERT: g 79 GLU cc_start: 0.8894 (tp30) cc_final: 0.8244 (tp30) REVERT: g 109 ARG cc_start: 0.8405 (ptp-170) cc_final: 0.8086 (mmm-85) REVERT: g 152 ASN cc_start: 0.8532 (m-40) cc_final: 0.8264 (m-40) REVERT: g 308 LYS cc_start: 0.8679 (ttpp) cc_final: 0.8402 (ttpp) REVERT: g 384 LYS cc_start: 0.8720 (tttp) cc_final: 0.8461 (tttp) REVERT: g 431 ASP cc_start: 0.8535 (t0) cc_final: 0.8052 (t70) REVERT: g 432 ASN cc_start: 0.9004 (t0) cc_final: 0.8760 (t0) REVERT: g 442 ASN cc_start: 0.9023 (t0) cc_final: 0.8762 (t0) REVERT: g 481 GLN cc_start: 0.8883 (mp10) cc_final: 0.8281 (mt0) outliers start: 0 outliers final: 0 residues processed: 4327 average time/residue: 1.0091 time to fit residues: 7441.8758 Evaluate side-chains 2972 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2972 time to evaluate : 9.123 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1584 random chunks: chunk 1337 optimal weight: 4.9990 chunk 1200 optimal weight: 2.9990 chunk 666 optimal weight: 5.9990 chunk 410 optimal weight: 0.5980 chunk 809 optimal weight: 20.0000 chunk 641 optimal weight: 7.9990 chunk 1241 optimal weight: 9.9990 chunk 480 optimal weight: 10.0000 chunk 754 optimal weight: 30.0000 chunk 924 optimal weight: 6.9990 chunk 1438 optimal weight: 1.9990 overall best weight: 3.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 49 GLN A 57 GLN ** A 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 177 ASN A 253 ASN A 281 ASN ** A 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 358 ASN ** A 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 432 ASN A 462 ASN ** B 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 26 ASN ** B 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 177 ASN B 253 ASN B 358 ASN B 371 GLN ** B 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN B 475 GLN C 57 GLN ** C 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 177 ASN ** C 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 383 GLN C 399 GLN C 478 GLN D 23 ASN ** D 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 98 GLN D 104 ASN ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 253 ASN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 378 ASN ** D 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 428 ASN ** D 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 463 GLN ** D 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 ASN E 57 GLN E 90 GLN ** E 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 162 GLN E 177 ASN ** E 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 231 ASN ** E 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 462 ASN E 478 GLN F 17 ASN ** F 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 104 ASN F 119 GLN F 231 ASN F 272 GLN F 277 GLN ** F 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 383 GLN ** F 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 17 ASN ** G 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 69 ASN G 253 ASN ** G 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 399 GLN G 428 ASN G 475 GLN H 6 ASN H 17 ASN H 69 ASN H 104 ASN ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 462 ASN H 466 GLN H 467 GLN I 26 ASN I 83 GLN ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 253 ASN ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 435 ASN ** J 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 253 ASN ** J 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 442 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 GLN K 83 GLN K 87 ASN ** K 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 98 GLN K 104 ASN ** K 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 206 GLN ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 466 GLN K 467 GLN K 481 GLN L 17 ASN ** L 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 30 GLN L 83 GLN L 90 GLN L 98 GLN L 104 ASN L 152 ASN L 253 ASN L 407 ASN L 439 ASN L 463 GLN ** M 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 49 GLN M 101 ASN M 120 GLN M 253 ASN M 272 GLN ** M 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN M 399 GLN ** M 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 463 GLN ** M 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 17 ASN N 19 ASN ** N 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 83 GLN ** N 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 87 ASN N 90 GLN N 277 GLN N 432 ASN ** O 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 23 ASN O 90 GLN ** O 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 206 GLN ** O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 272 GLN ** O 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 428 ASN O 432 ASN P 17 ASN ** P 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 56 ASN ** P 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 84 GLN P 152 ASN ** P 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 281 ASN P 415 GLN P 432 ASN P 439 ASN P 462 ASN ** P 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 17 ASN Q 49 GLN ** Q 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 101 ASN Q 152 ASN ** Q 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 206 GLN ** Q 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 415 GLN ** Q 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 462 ASN Q 466 GLN R 62 ASN ** R 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 162 GLN R 272 GLN R 277 GLN R 281 ASN R 312 GLN ** R 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 17 ASN S 30 GLN S 56 ASN S 152 ASN ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 279 ASN S 312 GLN ** S 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 467 GLN ** S 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 17 ASN T 56 ASN ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 277 GLN T 428 ASN ** T 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 481 GLN ** U 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 57 GLN U 84 GLN ** U 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 104 ASN U 162 GLN ** U 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 281 ASN ** U 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 466 GLN V 23 ASN V 120 GLN V 253 ASN V 399 GLN ** V 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 478 GLN V 481 GLN ** W 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 49 GLN ** W 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 98 GLN ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 104 ASN W 120 GLN W 163 ASN W 281 ASN W 312 GLN ** W 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 415 GLN W 432 ASN W 439 ASN X 26 ASN X 84 GLN ** X 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 281 ASN ** X 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 435 ASN ** X 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 478 GLN Y 13 ASN ** Y 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 56 ASN Y 57 GLN Y 83 GLN Y 87 ASN ** Y 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 177 ASN Y 253 ASN ** Y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 383 GLN Y 399 GLN ** Y 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 466 GLN Z 17 ASN Z 56 ASN ** Z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 90 GLN Z 148 GLN Z 279 ASN ** Z 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 383 GLN ** Z 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 415 GLN Z 466 GLN Z 467 GLN a 17 ASN ** a 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 87 ASN a 104 ASN a 206 GLN a 253 ASN a 277 GLN a 428 ASN a 435 ASN ** a 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 466 GLN ** a 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 56 ASN ** b 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 87 ASN b 200 ASN b 272 GLN b 432 ASN b 439 ASN c 23 ASN c 177 ASN ** c 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 277 GLN ** c 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 415 GLN c 439 ASN c 462 ASN c 467 GLN ** d 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 101 ASN ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 312 GLN ** d 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 23 ASN ** e 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 49 GLN e 200 ASN e 209 ASN e 272 GLN ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 466 GLN ** e 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 481 GLN f 17 ASN f 56 ASN ** f 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 101 ASN f 120 GLN ** f 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 177 ASN f 253 ASN f 277 GLN ** f 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 84 GLN g 101 ASN g 162 GLN ** g 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 432 ASN ** g 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 462 ASN ** g 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 225 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7842 moved from start: 0.2621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 113949 Z= 0.232 Angle : 0.654 11.860 154968 Z= 0.359 Chirality : 0.043 0.277 19437 Planarity : 0.004 0.117 20823 Dihedral : 4.879 31.799 16764 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 21.67 Ramachandran Plot: Outliers : 0.31 % Allowed : 9.58 % Favored : 90.12 % Rotamer: Outliers : 0.37 % Allowed : 3.91 % Favored : 95.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.25 (0.06), residues: 15939 helix: 1.69 (0.06), residues: 7053 sheet: -2.66 (0.09), residues: 2190 loop : -3.11 (0.06), residues: 6696 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.035 0.002 PHE M 426 TYR 0.041 0.002 TYR Q 172 ARG 0.015 0.001 ARG N 125 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3491 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 3466 time to evaluate : 9.194 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 31 ARG cc_start: 0.9284 (mtt-85) cc_final: 0.9069 (ttm-80) REVERT: A 36 TYR cc_start: 0.8184 (m-10) cc_final: 0.7815 (m-80) REVERT: A 58 ILE cc_start: 0.9477 (mm) cc_final: 0.9250 (mm) REVERT: A 62 ASN cc_start: 0.9361 (m110) cc_final: 0.9123 (m110) REVERT: A 83 GLN cc_start: 0.8971 (tp40) cc_final: 0.8663 (tp-100) REVERT: A 152 ASN cc_start: 0.7980 (m-40) cc_final: 0.7248 (m110) REVERT: A 155 GLU cc_start: 0.7493 (pt0) cc_final: 0.7185 (pt0) REVERT: A 276 ASP cc_start: 0.8986 (m-30) cc_final: 0.8718 (m-30) REVERT: A 396 ASP cc_start: 0.8097 (m-30) cc_final: 0.7768 (m-30) REVERT: A 406 ASP cc_start: 0.9061 (m-30) cc_final: 0.8834 (m-30) REVERT: A 416 ARG cc_start: 0.9087 (mmm-85) cc_final: 0.8854 (mmm160) REVERT: A 418 ASP cc_start: 0.8901 (m-30) cc_final: 0.8376 (m-30) REVERT: A 423 GLN cc_start: 0.9108 (mt0) cc_final: 0.8527 (mm-40) REVERT: A 438 GLU cc_start: 0.8440 (mm-30) cc_final: 0.8215 (mm-30) REVERT: A 444 ARG cc_start: 0.9188 (ttt180) cc_final: 0.8879 (tpt-90) REVERT: B 31 ARG cc_start: 0.8938 (mtt180) cc_final: 0.8359 (mtp85) REVERT: B 79 GLU cc_start: 0.9060 (tm-30) cc_final: 0.8805 (tm-30) REVERT: B 136 LYS cc_start: 0.9029 (pttm) cc_final: 0.8492 (mtpp) REVERT: B 154 TYR cc_start: 0.8646 (m-80) cc_final: 0.8363 (m-80) REVERT: B 210 ILE cc_start: 0.9082 (pt) cc_final: 0.8728 (pt) REVERT: B 427 LYS cc_start: 0.9669 (pttp) cc_final: 0.9370 (pttp) REVERT: B 442 ASN cc_start: 0.8681 (m-40) cc_final: 0.8153 (m110) REVERT: B 455 GLU cc_start: 0.9446 (mp0) cc_final: 0.8669 (mp0) REVERT: C 49 GLN cc_start: 0.9445 (tp40) cc_final: 0.9121 (tm-30) REVERT: C 79 GLU cc_start: 0.8896 (tp30) cc_final: 0.8065 (tp30) REVERT: C 83 GLN cc_start: 0.8572 (mt0) cc_final: 0.8020 (mt0) REVERT: C 154 TYR cc_start: 0.8082 (m-80) cc_final: 0.7807 (m-80) REVERT: C 172 TYR cc_start: 0.6454 (p90) cc_final: 0.6002 (p90) REVERT: C 276 ASP cc_start: 0.9081 (m-30) cc_final: 0.8860 (m-30) REVERT: C 416 ARG cc_start: 0.9163 (mtp180) cc_final: 0.8652 (mmm-85) REVERT: C 436 ILE cc_start: 0.9411 (mt) cc_final: 0.9145 (mt) REVERT: C 461 LYS cc_start: 0.8785 (tttt) cc_final: 0.8471 (tttp) REVERT: C 463 GLN cc_start: 0.9149 (mt0) cc_final: 0.8929 (mt0) REVERT: D 62 ASN cc_start: 0.9183 (m110) cc_final: 0.8912 (m110) REVERT: D 76 GLN cc_start: 0.9266 (tp40) cc_final: 0.8681 (tp40) REVERT: D 120 GLN cc_start: 0.8518 (tt0) cc_final: 0.7905 (pp30) REVERT: D 128 ASP cc_start: 0.8977 (t70) cc_final: 0.8706 (t70) REVERT: D 136 LYS cc_start: 0.7737 (pttm) cc_final: 0.7376 (ptpp) REVERT: D 221 ILE cc_start: 0.8743 (mt) cc_final: 0.8510 (mt) REVERT: D 225 MET cc_start: 0.8499 (ptp) cc_final: 0.8293 (ptm) REVERT: D 255 ASP cc_start: 0.8935 (p0) cc_final: 0.8518 (m-30) REVERT: D 276 ASP cc_start: 0.9183 (m-30) cc_final: 0.8875 (m-30) REVERT: D 333 GLU cc_start: 0.9082 (tp30) cc_final: 0.8599 (tp30) REVERT: D 427 LYS cc_start: 0.9351 (pttm) cc_final: 0.8885 (ptmt) REVERT: E 17 ASN cc_start: 0.9237 (m-40) cc_final: 0.9018 (m-40) REVERT: E 37 ARG cc_start: 0.9128 (ptt90) cc_final: 0.8902 (ptm-80) REVERT: E 38 ILE cc_start: 0.7949 (mm) cc_final: 0.7263 (mm) REVERT: E 44 ASP cc_start: 0.7612 (t0) cc_final: 0.7294 (t0) REVERT: E 76 GLN cc_start: 0.8237 (tp40) cc_final: 0.7336 (tp40) REVERT: E 79 GLU cc_start: 0.9260 (pp20) cc_final: 0.8724 (tm-30) REVERT: E 87 ASN cc_start: 0.9147 (m-40) cc_final: 0.8833 (m110) REVERT: E 106 ASP cc_start: 0.7916 (m-30) cc_final: 0.7484 (m-30) REVERT: E 109 ARG cc_start: 0.7964 (ptp-170) cc_final: 0.7012 (mtt180) REVERT: E 114 LYS cc_start: 0.8978 (ttpt) cc_final: 0.8685 (mttt) REVERT: E 120 GLN cc_start: 0.8919 (mt0) cc_final: 0.8623 (tt0) REVERT: E 148 GLN cc_start: 0.7846 (tt0) cc_final: 0.7365 (pm20) REVERT: E 155 GLU cc_start: 0.8590 (tm-30) cc_final: 0.8233 (tm-30) REVERT: E 273 ASP cc_start: 0.8778 (t0) cc_final: 0.8431 (t0) REVERT: F 44 ASP cc_start: 0.6604 (t0) cc_final: 0.6330 (t0) REVERT: F 66 ARG cc_start: 0.7757 (ttm-80) cc_final: 0.6927 (tpt170) REVERT: F 76 GLN cc_start: 0.9560 (tp40) cc_final: 0.9241 (tp-100) REVERT: F 152 ASN cc_start: 0.8187 (m-40) cc_final: 0.7727 (m-40) REVERT: F 155 GLU cc_start: 0.7493 (tt0) cc_final: 0.7090 (tt0) REVERT: F 219 LYS cc_start: 0.9371 (ttmt) cc_final: 0.8963 (mttm) REVERT: F 299 ILE cc_start: 0.8968 (mm) cc_final: 0.8515 (mp) REVERT: F 354 TYR cc_start: 0.8387 (p90) cc_final: 0.7618 (p90) REVERT: F 416 ARG cc_start: 0.9074 (mtp180) cc_final: 0.8639 (ttt180) REVERT: F 427 LYS cc_start: 0.9498 (pptt) cc_final: 0.9016 (pptt) REVERT: F 446 ARG cc_start: 0.8694 (mmm-85) cc_final: 0.8483 (mmm-85) REVERT: G 15 GLN cc_start: 0.8235 (tt0) cc_final: 0.8027 (tt0) REVERT: G 52 ASN cc_start: 0.9420 (m-40) cc_final: 0.8972 (m110) REVERT: G 54 LEU cc_start: 0.9257 (mm) cc_final: 0.9048 (mm) REVERT: G 57 GLN cc_start: 0.9065 (tp-100) cc_final: 0.8793 (tp-100) REVERT: G 65 THR cc_start: 0.9058 (p) cc_final: 0.8813 (p) REVERT: G 69 ASN cc_start: 0.9287 (m110) cc_final: 0.8620 (t0) REVERT: G 76 GLN cc_start: 0.9237 (mm-40) cc_final: 0.8941 (mm110) REVERT: G 83 GLN cc_start: 0.9111 (tp40) cc_final: 0.8426 (mm110) REVERT: G 84 GLN cc_start: 0.9027 (tm-30) cc_final: 0.8752 (tm-30) REVERT: G 88 ILE cc_start: 0.9269 (mm) cc_final: 0.9013 (mm) REVERT: G 91 ARG cc_start: 0.9257 (tpm170) cc_final: 0.8642 (tpm170) REVERT: G 98 GLN cc_start: 0.9310 (tp40) cc_final: 0.8919 (tm-30) REVERT: G 126 ILE cc_start: 0.8709 (mt) cc_final: 0.8445 (mt) REVERT: G 136 LYS cc_start: 0.8533 (pttm) cc_final: 0.7831 (mttt) REVERT: G 144 THR cc_start: 0.7514 (m) cc_final: 0.6984 (p) REVERT: G 161 LEU cc_start: 0.8531 (tt) cc_final: 0.8227 (tt) REVERT: G 223 GLU cc_start: 0.9431 (mm-30) cc_final: 0.9134 (tp30) REVERT: G 324 LYS cc_start: 0.9353 (mttt) cc_final: 0.8780 (mmtp) REVERT: G 332 PHE cc_start: 0.8705 (p90) cc_final: 0.8481 (p90) REVERT: G 392 ILE cc_start: 0.9147 (mm) cc_final: 0.8929 (tp) REVERT: G 428 ASN cc_start: 0.8798 (m110) cc_final: 0.8585 (m110) REVERT: G 431 ASP cc_start: 0.8982 (m-30) cc_final: 0.8760 (m-30) REVERT: G 435 ASN cc_start: 0.9240 (t0) cc_final: 0.9000 (t0) REVERT: G 462 ASN cc_start: 0.9285 (m-40) cc_final: 0.8371 (t0) REVERT: G 484 LEU cc_start: 0.8514 (mm) cc_final: 0.8274 (mm) REVERT: H 31 ARG cc_start: 0.8871 (mtt180) cc_final: 0.8627 (ttm110) REVERT: H 57 GLN cc_start: 0.9154 (tp40) cc_final: 0.8682 (tm-30) REVERT: H 61 LEU cc_start: 0.9168 (mt) cc_final: 0.8635 (mt) REVERT: H 79 GLU cc_start: 0.8763 (tp30) cc_final: 0.8337 (tp30) REVERT: H 83 GLN cc_start: 0.7755 (tp40) cc_final: 0.7189 (tp40) REVERT: H 113 GLN cc_start: 0.8303 (tp40) cc_final: 0.7986 (tp40) REVERT: H 281 ASN cc_start: 0.8722 (t0) cc_final: 0.8417 (t0) REVERT: H 332 PHE cc_start: 0.8622 (m-80) cc_final: 0.8347 (m-10) REVERT: H 427 LYS cc_start: 0.9013 (ptpp) cc_final: 0.8742 (ptpp) REVERT: H 428 ASN cc_start: 0.9482 (m-40) cc_final: 0.9265 (m-40) REVERT: H 442 ASN cc_start: 0.9035 (t0) cc_final: 0.8481 (t0) REVERT: H 463 GLN cc_start: 0.8638 (tm-30) cc_final: 0.8050 (tp40) REVERT: I 31 ARG cc_start: 0.8994 (mtt180) cc_final: 0.8620 (mtm-85) REVERT: I 152 ASN cc_start: 0.9501 (m-40) cc_final: 0.9220 (m-40) REVERT: I 158 ASP cc_start: 0.8729 (p0) cc_final: 0.8297 (p0) REVERT: I 219 LYS cc_start: 0.9611 (mtmt) cc_final: 0.9357 (ttmm) REVERT: I 221 ILE cc_start: 0.9435 (mt) cc_final: 0.9082 (mt) REVERT: I 461 LYS cc_start: 0.9194 (tttt) cc_final: 0.8528 (tttp) REVERT: I 466 GLN cc_start: 0.8931 (mm-40) cc_final: 0.8422 (tp40) REVERT: J 26 ASN cc_start: 0.8883 (m-40) cc_final: 0.8669 (m110) REVERT: J 58 ILE cc_start: 0.9315 (tp) cc_final: 0.9108 (tp) REVERT: J 69 ASN cc_start: 0.8934 (t0) cc_final: 0.8607 (t0) REVERT: J 89 LEU cc_start: 0.9425 (tp) cc_final: 0.9198 (tp) REVERT: J 125 ARG cc_start: 0.8836 (ttp80) cc_final: 0.8597 (ttp80) REVERT: J 126 ILE cc_start: 0.9283 (mt) cc_final: 0.8339 (mt) REVERT: J 128 ASP cc_start: 0.9226 (t0) cc_final: 0.8984 (m-30) REVERT: J 209 ASN cc_start: 0.9242 (m-40) cc_final: 0.8916 (m-40) REVERT: J 376 PHE cc_start: 0.8981 (m-10) cc_final: 0.8671 (m-10) REVERT: J 423 GLN cc_start: 0.8193 (mt0) cc_final: 0.7852 (mm-40) REVERT: J 461 LYS cc_start: 0.8982 (ttpp) cc_final: 0.8646 (tttp) REVERT: K 58 ILE cc_start: 0.9735 (pt) cc_final: 0.9499 (pt) REVERT: K 62 ASN cc_start: 0.9065 (m-40) cc_final: 0.8817 (m110) REVERT: K 69 ASN cc_start: 0.9232 (m-40) cc_final: 0.8720 (t0) REVERT: K 91 ARG cc_start: 0.9403 (tpt-90) cc_final: 0.8857 (tpt90) REVERT: K 98 GLN cc_start: 0.9552 (tp40) cc_final: 0.9291 (tp-100) REVERT: K 128 ASP cc_start: 0.8356 (t0) cc_final: 0.8034 (t0) REVERT: K 223 GLU cc_start: 0.9067 (pp20) cc_final: 0.8843 (pp20) REVERT: K 257 THR cc_start: 0.8275 (m) cc_final: 0.8064 (p) REVERT: K 273 ASP cc_start: 0.9404 (m-30) cc_final: 0.9070 (m-30) REVERT: K 309 PHE cc_start: 0.9221 (m-80) cc_final: 0.9003 (m-10) REVERT: K 384 LYS cc_start: 0.9177 (mmtm) cc_final: 0.8902 (tptt) REVERT: K 423 GLN cc_start: 0.8842 (mt0) cc_final: 0.8618 (mm-40) REVERT: K 427 LYS cc_start: 0.9458 (pttm) cc_final: 0.9112 (ptpt) REVERT: K 466 GLN cc_start: 0.9130 (mm110) cc_final: 0.8817 (mm-40) REVERT: K 484 LEU cc_start: 0.8681 (mm) cc_final: 0.8418 (mm) REVERT: L 13 ASN cc_start: 0.8679 (m-40) cc_final: 0.8080 (p0) REVERT: L 49 GLN cc_start: 0.8485 (tp40) cc_final: 0.7905 (tm-30) REVERT: L 69 ASN cc_start: 0.9227 (m110) cc_final: 0.8821 (m110) REVERT: L 79 GLU cc_start: 0.8421 (tp30) cc_final: 0.8168 (tp30) REVERT: L 136 LYS cc_start: 0.8249 (mtmm) cc_final: 0.7909 (mmmm) REVERT: L 148 GLN cc_start: 0.8871 (tt0) cc_final: 0.7002 (pm20) REVERT: L 273 ASP cc_start: 0.8643 (m-30) cc_final: 0.8243 (t0) REVERT: L 324 LYS cc_start: 0.9106 (mtmm) cc_final: 0.8483 (mtmm) REVERT: L 332 PHE cc_start: 0.5794 (t80) cc_final: 0.4881 (t80) REVERT: L 425 ARG cc_start: 0.9133 (ttp-170) cc_final: 0.8769 (mtp85) REVERT: L 427 LYS cc_start: 0.9455 (pttm) cc_final: 0.8642 (tptt) REVERT: L 428 ASN cc_start: 0.9086 (m-40) cc_final: 0.8704 (m-40) REVERT: L 444 ARG cc_start: 0.9134 (ttt180) cc_final: 0.8893 (ttp80) REVERT: L 463 GLN cc_start: 0.9272 (mt0) cc_final: 0.8676 (mp10) REVERT: M 29 LEU cc_start: 0.9356 (mm) cc_final: 0.9055 (mm) REVERT: M 91 ARG cc_start: 0.9576 (tpp80) cc_final: 0.9268 (tpt90) REVERT: M 114 LYS cc_start: 0.7862 (pttt) cc_final: 0.7639 (ptmt) REVERT: M 358 ASN cc_start: 0.8670 (p0) cc_final: 0.8469 (p0) REVERT: M 391 ASP cc_start: 0.8922 (t0) cc_final: 0.8539 (t70) REVERT: M 396 ASP cc_start: 0.8250 (p0) cc_final: 0.7983 (p0) REVERT: M 429 THR cc_start: 0.9241 (t) cc_final: 0.9014 (m) REVERT: M 446 ARG cc_start: 0.8599 (ptp-110) cc_final: 0.8174 (ptp90) REVERT: M 461 LYS cc_start: 0.9288 (tttt) cc_final: 0.8629 (tttt) REVERT: M 462 ASN cc_start: 0.9264 (m-40) cc_final: 0.9046 (m-40) REVERT: M 466 GLN cc_start: 0.9077 (mm-40) cc_final: 0.8705 (mm-40) REVERT: M 481 GLN cc_start: 0.7998 (mt0) cc_final: 0.7757 (mt0) REVERT: N 26 ASN cc_start: 0.9040 (m110) cc_final: 0.8749 (m110) REVERT: N 66 ARG cc_start: 0.9076 (mtp-110) cc_final: 0.8697 (mtp-110) REVERT: N 69 ASN cc_start: 0.9161 (m-40) cc_final: 0.8925 (m110) REVERT: N 221 ILE cc_start: 0.9176 (mt) cc_final: 0.8895 (mt) REVERT: N 225 MET cc_start: 0.8160 (ptp) cc_final: 0.7781 (ptp) REVERT: N 231 ASN cc_start: 0.9045 (m-40) cc_final: 0.8396 (p0) REVERT: N 252 LEU cc_start: 0.8794 (mt) cc_final: 0.8477 (tt) REVERT: N 427 LYS cc_start: 0.9466 (pttm) cc_final: 0.9194 (pttp) REVERT: O 26 ASN cc_start: 0.9391 (m-40) cc_final: 0.9110 (m110) REVERT: O 49 GLN cc_start: 0.9098 (tp40) cc_final: 0.8420 (tm-30) REVERT: O 53 ARG cc_start: 0.8955 (mtp85) cc_final: 0.8572 (mtm-85) REVERT: O 62 ASN cc_start: 0.9458 (t0) cc_final: 0.9193 (t0) REVERT: O 76 GLN cc_start: 0.8663 (tp40) cc_final: 0.8243 (mm-40) REVERT: O 88 ILE cc_start: 0.9290 (mm) cc_final: 0.8926 (mm) REVERT: O 148 GLN cc_start: 0.8336 (tt0) cc_final: 0.7682 (pm20) REVERT: O 223 GLU cc_start: 0.9379 (mp0) cc_final: 0.9063 (mp0) REVERT: O 392 ILE cc_start: 0.9306 (mm) cc_final: 0.9044 (tp) REVERT: O 428 ASN cc_start: 0.9512 (OUTLIER) cc_final: 0.9091 (t0) REVERT: O 433 LEU cc_start: 0.9663 (mm) cc_final: 0.9409 (mm) REVERT: O 438 GLU cc_start: 0.8690 (tp30) cc_final: 0.8282 (tm-30) REVERT: P 84 GLN cc_start: 0.8867 (tp40) cc_final: 0.8482 (tp40) REVERT: P 89 LEU cc_start: 0.9404 (tp) cc_final: 0.9113 (tt) REVERT: P 98 GLN cc_start: 0.9375 (tp40) cc_final: 0.9063 (tp-100) REVERT: P 114 LYS cc_start: 0.9516 (ptpp) cc_final: 0.9235 (ptmm) REVERT: P 155 GLU cc_start: 0.8732 (tp30) cc_final: 0.8350 (tp30) REVERT: P 309 PHE cc_start: 0.9168 (m-80) cc_final: 0.8913 (m-80) REVERT: P 324 LYS cc_start: 0.9314 (mtmt) cc_final: 0.9060 (mppt) REVERT: P 329 ASP cc_start: 0.9123 (p0) cc_final: 0.8822 (p0) REVERT: P 419 LEU cc_start: 0.8521 (mt) cc_final: 0.8192 (mt) REVERT: P 455 GLU cc_start: 0.8729 (tt0) cc_final: 0.8500 (tt0) REVERT: P 467 GLN cc_start: 0.8763 (tt0) cc_final: 0.8394 (tt0) REVERT: Q 26 ASN cc_start: 0.9355 (m-40) cc_final: 0.8920 (m110) REVERT: Q 58 ILE cc_start: 0.9069 (tt) cc_final: 0.8707 (tt) REVERT: Q 62 ASN cc_start: 0.9390 (m-40) cc_final: 0.9165 (m110) REVERT: Q 76 GLN cc_start: 0.8854 (tp40) cc_final: 0.8359 (tp40) REVERT: Q 122 GLU cc_start: 0.8570 (tp30) cc_final: 0.8177 (tp30) REVERT: Q 125 ARG cc_start: 0.8723 (ttp80) cc_final: 0.7870 (ttp80) REVERT: Q 128 ASP cc_start: 0.8112 (t0) cc_final: 0.7777 (t70) REVERT: Q 252 LEU cc_start: 0.9323 (mp) cc_final: 0.9087 (tp) REVERT: Q 281 ASN cc_start: 0.9480 (m-40) cc_final: 0.9038 (t0) REVERT: Q 297 LEU cc_start: 0.8707 (tp) cc_final: 0.8488 (tp) REVERT: R 44 ASP cc_start: 0.8703 (t0) cc_final: 0.8480 (t0) REVERT: R 48 LEU cc_start: 0.9286 (tp) cc_final: 0.9053 (tp) REVERT: R 52 ASN cc_start: 0.9561 (m-40) cc_final: 0.9319 (m-40) REVERT: R 76 GLN cc_start: 0.8756 (tp40) cc_final: 0.8245 (tp-100) REVERT: R 135 ARG cc_start: 0.6122 (ptm-80) cc_final: 0.5534 (ptp-170) REVERT: R 152 ASN cc_start: 0.8199 (t0) cc_final: 0.7931 (t0) REVERT: R 305 GLU cc_start: 0.8581 (mm-30) cc_final: 0.8136 (mm-30) REVERT: R 438 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8406 (tp30) REVERT: S 52 ASN cc_start: 0.9050 (m-40) cc_final: 0.8802 (m110) REVERT: S 76 GLN cc_start: 0.9508 (tp40) cc_final: 0.9023 (pp30) REVERT: S 77 THR cc_start: 0.9457 (p) cc_final: 0.9135 (p) REVERT: S 136 LYS cc_start: 0.8575 (ptpt) cc_final: 0.8046 (ptpt) REVERT: S 151 SER cc_start: 0.8816 (t) cc_final: 0.8588 (t) REVERT: S 152 ASN cc_start: 0.9173 (m110) cc_final: 0.8324 (m-40) REVERT: S 154 TYR cc_start: 0.7509 (m-80) cc_final: 0.7184 (m-80) REVERT: S 155 GLU cc_start: 0.7770 (pt0) cc_final: 0.7428 (pt0) REVERT: S 226 ASP cc_start: 0.9016 (t70) cc_final: 0.8668 (m-30) REVERT: S 326 GLN cc_start: 0.8867 (pt0) cc_final: 0.8299 (pp30) REVERT: S 332 PHE cc_start: 0.9120 (m-10) cc_final: 0.8877 (m-10) REVERT: S 384 LYS cc_start: 0.8398 (tppt) cc_final: 0.8049 (tppt) REVERT: S 391 ASP cc_start: 0.8907 (t0) cc_final: 0.8559 (t0) REVERT: S 424 ASN cc_start: 0.9345 (t0) cc_final: 0.9113 (t0) REVERT: S 431 ASP cc_start: 0.9119 (t0) cc_final: 0.8647 (t0) REVERT: S 439 ASN cc_start: 0.8729 (m-40) cc_final: 0.8461 (m-40) REVERT: T 24 ASP cc_start: 0.8834 (t0) cc_final: 0.8561 (t0) REVERT: T 83 GLN cc_start: 0.9365 (pp30) cc_final: 0.9151 (pp30) REVERT: T 87 ASN cc_start: 0.8667 (m110) cc_final: 0.8456 (m110) REVERT: T 90 GLN cc_start: 0.8766 (pt0) cc_final: 0.8510 (pp30) REVERT: T 120 GLN cc_start: 0.9062 (mt0) cc_final: 0.8684 (mt0) REVERT: T 135 ARG cc_start: 0.7385 (ptm-80) cc_final: 0.6857 (ptm-80) REVERT: T 148 GLN cc_start: 0.8326 (tt0) cc_final: 0.7592 (mp10) REVERT: T 152 ASN cc_start: 0.7683 (m-40) cc_final: 0.7181 (m-40) REVERT: T 206 GLN cc_start: 0.8037 (tm-30) cc_final: 0.7373 (tm-30) REVERT: T 333 GLU cc_start: 0.8758 (tp30) cc_final: 0.8333 (tp30) REVERT: T 351 VAL cc_start: 0.9321 (t) cc_final: 0.9071 (m) REVERT: T 352 THR cc_start: 0.8487 (m) cc_final: 0.8195 (p) REVERT: T 425 ARG cc_start: 0.8142 (ttt90) cc_final: 0.7458 (ttt90) REVERT: T 462 ASN cc_start: 0.8729 (m-40) cc_final: 0.7769 (m110) REVERT: T 475 GLN cc_start: 0.9100 (tp40) cc_final: 0.8757 (tm-30) REVERT: U 23 ASN cc_start: 0.9418 (m-40) cc_final: 0.9186 (m110) REVERT: U 65 THR cc_start: 0.9646 (p) cc_final: 0.9375 (p) REVERT: U 66 ARG cc_start: 0.8859 (mmm-85) cc_final: 0.8545 (mmm160) REVERT: U 69 ASN cc_start: 0.9319 (m-40) cc_final: 0.8976 (m-40) REVERT: U 83 GLN cc_start: 0.9315 (tm-30) cc_final: 0.9097 (tm-30) REVERT: U 84 GLN cc_start: 0.8877 (tp40) cc_final: 0.8229 (mm110) REVERT: U 90 GLN cc_start: 0.9442 (pt0) cc_final: 0.9029 (pt0) REVERT: U 135 ARG cc_start: 0.7618 (ptm-80) cc_final: 0.7156 (mtt180) REVERT: U 273 ASP cc_start: 0.8574 (t70) cc_final: 0.8341 (t70) REVERT: U 406 ASP cc_start: 0.9167 (t70) cc_final: 0.8930 (t0) REVERT: U 424 ASN cc_start: 0.9332 (m-40) cc_final: 0.8949 (m-40) REVERT: U 429 THR cc_start: 0.8703 (m) cc_final: 0.7686 (m) REVERT: U 439 ASN cc_start: 0.8944 (m-40) cc_final: 0.8089 (m-40) REVERT: U 461 LYS cc_start: 0.9222 (ttpt) cc_final: 0.8904 (tmmt) REVERT: V 27 THR cc_start: 0.9308 (p) cc_final: 0.9049 (p) REVERT: V 69 ASN cc_start: 0.8821 (m-40) cc_final: 0.8351 (t0) REVERT: V 87 ASN cc_start: 0.9392 (m-40) cc_final: 0.8606 (m-40) REVERT: V 132 PHE cc_start: 0.8743 (t80) cc_final: 0.8395 (t80) REVERT: V 148 GLN cc_start: 0.7519 (tm-30) cc_final: 0.7107 (tm-30) REVERT: V 254 PHE cc_start: 0.9165 (p90) cc_final: 0.8935 (p90) REVERT: V 391 ASP cc_start: 0.8992 (t0) cc_final: 0.8787 (t0) REVERT: V 455 GLU cc_start: 0.8535 (mp0) cc_final: 0.8234 (mp0) REVERT: V 475 GLN cc_start: 0.8998 (tp40) cc_final: 0.8564 (tp-100) REVERT: W 23 ASN cc_start: 0.9420 (m110) cc_final: 0.9210 (m110) REVERT: W 122 GLU cc_start: 0.9274 (tm-30) cc_final: 0.9056 (tm-30) REVERT: W 219 LYS cc_start: 0.9557 (ptpt) cc_final: 0.9156 (ptpp) REVERT: W 358 ASN cc_start: 0.8235 (t0) cc_final: 0.7947 (t0) REVERT: W 428 ASN cc_start: 0.9357 (m-40) cc_final: 0.8955 (m110) REVERT: W 431 ASP cc_start: 0.8663 (t0) cc_final: 0.7462 (t0) REVERT: W 432 ASN cc_start: 0.9391 (t0) cc_final: 0.8726 (t0) REVERT: W 467 GLN cc_start: 0.8493 (tp-100) cc_final: 0.7926 (tp-100) REVERT: X 23 ASN cc_start: 0.9332 (m110) cc_final: 0.9050 (m110) REVERT: X 30 GLN cc_start: 0.8867 (tm-30) cc_final: 0.8185 (tm-30) REVERT: X 91 ARG cc_start: 0.9386 (tpt-90) cc_final: 0.8852 (mmm160) REVERT: X 108 ASP cc_start: 0.7720 (m-30) cc_final: 0.7348 (m-30) REVERT: X 120 GLN cc_start: 0.8506 (tt0) cc_final: 0.7974 (pt0) REVERT: X 273 ASP cc_start: 0.9577 (m-30) cc_final: 0.9358 (m-30) REVERT: X 324 LYS cc_start: 0.9056 (mppt) cc_final: 0.8117 (mppt) REVERT: X 384 LYS cc_start: 0.8658 (mttt) cc_final: 0.7903 (mtmm) REVERT: X 452 PHE cc_start: 0.8541 (p90) cc_final: 0.8277 (p90) REVERT: X 466 GLN cc_start: 0.9311 (mm-40) cc_final: 0.9077 (mm110) REVERT: Y 72 ILE cc_start: 0.9484 (mt) cc_final: 0.9209 (tp) REVERT: Y 83 GLN cc_start: 0.9364 (tm130) cc_final: 0.9112 (tm130) REVERT: Y 88 ILE cc_start: 0.9401 (mm) cc_final: 0.9036 (pt) REVERT: Y 172 TYR cc_start: 0.7413 (p90) cc_final: 0.7202 (p90) REVERT: Y 209 ASN cc_start: 0.9603 (m-40) cc_final: 0.9402 (m-40) REVERT: Y 399 GLN cc_start: 0.6281 (OUTLIER) cc_final: 0.5159 (pm20) REVERT: Y 426 PHE cc_start: 0.9355 (m-10) cc_final: 0.9079 (m-80) REVERT: Y 427 LYS cc_start: 0.9632 (pptt) cc_final: 0.9430 (pptt) REVERT: Y 446 ARG cc_start: 0.8812 (mtt90) cc_final: 0.8101 (mtt90) REVERT: Y 455 GLU cc_start: 0.9276 (tp30) cc_final: 0.8989 (tp30) REVERT: Y 475 GLN cc_start: 0.8903 (tp40) cc_final: 0.8613 (tp-100) REVERT: Z 8 ASN cc_start: 0.8839 (p0) cc_final: 0.8416 (p0) REVERT: Z 106 ASP cc_start: 0.7833 (m-30) cc_final: 0.7608 (m-30) REVERT: Z 136 LYS cc_start: 0.8162 (mttt) cc_final: 0.7896 (mptt) REVERT: Z 273 ASP cc_start: 0.9345 (m-30) cc_final: 0.8967 (t0) REVERT: Z 439 ASN cc_start: 0.8907 (m-40) cc_final: 0.8483 (m110) REVERT: Z 442 ASN cc_start: 0.9249 (m-40) cc_final: 0.8742 (t0) REVERT: Z 446 ARG cc_start: 0.8853 (mtt90) cc_final: 0.7702 (mtt90) REVERT: Z 462 ASN cc_start: 0.9263 (m-40) cc_final: 0.8954 (m-40) REVERT: a 44 ASP cc_start: 0.8722 (t0) cc_final: 0.8355 (t0) REVERT: a 49 GLN cc_start: 0.9461 (tp40) cc_final: 0.9035 (tm-30) REVERT: a 69 ASN cc_start: 0.9241 (m-40) cc_final: 0.8811 (m110) REVERT: a 113 GLN cc_start: 0.9229 (tp40) cc_final: 0.8950 (tp40) REVERT: a 125 ARG cc_start: 0.8978 (ttp80) cc_final: 0.8101 (ptm-80) REVERT: a 155 GLU cc_start: 0.9124 (tp30) cc_final: 0.8517 (tp30) REVERT: a 428 ASN cc_start: 0.9160 (m-40) cc_final: 0.8809 (m110) REVERT: a 444 ARG cc_start: 0.9565 (ttt180) cc_final: 0.9272 (ptm160) REVERT: a 461 LYS cc_start: 0.9217 (pptt) cc_final: 0.8864 (pptt) REVERT: a 467 GLN cc_start: 0.8508 (tt0) cc_final: 0.8255 (tt0) REVERT: b 25 LEU cc_start: 0.9110 (mt) cc_final: 0.8818 (mt) REVERT: b 26 ASN cc_start: 0.9225 (m-40) cc_final: 0.8996 (m110) REVERT: b 31 ARG cc_start: 0.9177 (mtt180) cc_final: 0.8930 (mtp85) REVERT: b 58 ILE cc_start: 0.9317 (pt) cc_final: 0.9081 (pt) REVERT: b 76 GLN cc_start: 0.9389 (tp40) cc_final: 0.8947 (tp40) REVERT: b 128 ASP cc_start: 0.9193 (t0) cc_final: 0.8894 (t70) REVERT: b 136 LYS cc_start: 0.7929 (pttm) cc_final: 0.7706 (pttp) REVERT: b 154 TYR cc_start: 0.6477 (m-80) cc_final: 0.6263 (m-80) REVERT: b 219 LYS cc_start: 0.9493 (ptpp) cc_final: 0.9174 (ptpp) REVERT: b 224 LYS cc_start: 0.9518 (mmtt) cc_final: 0.9270 (mtpt) REVERT: b 254 PHE cc_start: 0.9511 (p90) cc_final: 0.9190 (p90) REVERT: b 273 ASP cc_start: 0.9157 (m-30) cc_final: 0.8645 (t0) REVERT: b 285 LEU cc_start: 0.9163 (mm) cc_final: 0.8843 (mm) REVERT: b 324 LYS cc_start: 0.8719 (mtmt) cc_final: 0.8482 (mppt) REVERT: b 354 TYR cc_start: 0.8771 (p90) cc_final: 0.8542 (p90) REVERT: b 416 ARG cc_start: 0.9043 (mtp180) cc_final: 0.8767 (mtp180) REVERT: b 439 ASN cc_start: 0.9194 (OUTLIER) cc_final: 0.8548 (t0) REVERT: b 461 LYS cc_start: 0.9174 (tmmt) cc_final: 0.8772 (ptpt) REVERT: b 462 ASN cc_start: 0.8305 (t0) cc_final: 0.7670 (t0) REVERT: b 475 GLN cc_start: 0.8036 (tp40) cc_final: 0.7688 (tp40) REVERT: c 23 ASN cc_start: 0.9340 (t160) cc_final: 0.8909 (t0) REVERT: c 44 ASP cc_start: 0.7963 (t0) cc_final: 0.7429 (t0) REVERT: c 53 ARG cc_start: 0.8740 (mtm180) cc_final: 0.8395 (mtm180) REVERT: c 69 ASN cc_start: 0.9271 (m-40) cc_final: 0.8854 (t0) REVERT: c 95 LEU cc_start: 0.8402 (mp) cc_final: 0.7982 (mp) REVERT: c 122 GLU cc_start: 0.8756 (tp30) cc_final: 0.8332 (tp30) REVERT: c 209 ASN cc_start: 0.9125 (m-40) cc_final: 0.8832 (m-40) REVERT: c 418 ASP cc_start: 0.9012 (t0) cc_final: 0.8564 (m-30) REVERT: c 423 GLN cc_start: 0.9069 (mt0) cc_final: 0.8476 (mt0) REVERT: c 424 ASN cc_start: 0.9252 (m-40) cc_final: 0.9026 (m-40) REVERT: d 19 ASN cc_start: 0.9544 (m-40) cc_final: 0.9343 (m-40) REVERT: d 31 ARG cc_start: 0.8859 (mtt180) cc_final: 0.8431 (ttm110) REVERT: d 36 TYR cc_start: 0.8695 (m-80) cc_final: 0.8489 (m-80) REVERT: d 57 GLN cc_start: 0.9014 (mt0) cc_final: 0.8784 (mt0) REVERT: d 69 ASN cc_start: 0.8979 (m-40) cc_final: 0.8451 (t0) REVERT: d 76 GLN cc_start: 0.9135 (tt0) cc_final: 0.8337 (tt0) REVERT: d 91 ARG cc_start: 0.9328 (tpp80) cc_final: 0.9031 (tpp80) REVERT: d 119 GLN cc_start: 0.9124 (mm-40) cc_final: 0.8922 (mm-40) REVERT: d 122 GLU cc_start: 0.8757 (tp30) cc_final: 0.8258 (tp30) REVERT: d 155 GLU cc_start: 0.8351 (tm-30) cc_final: 0.7436 (tm-30) REVERT: d 281 ASN cc_start: 0.9090 (p0) cc_final: 0.8874 (p0) REVERT: d 284 LYS cc_start: 0.9670 (mttm) cc_final: 0.9450 (mmtm) REVERT: d 462 ASN cc_start: 0.8960 (m110) cc_final: 0.8610 (m-40) REVERT: d 464 VAL cc_start: 0.9431 (t) cc_final: 0.9015 (t) REVERT: d 466 GLN cc_start: 0.9293 (tm-30) cc_final: 0.9036 (pp30) REVERT: d 467 GLN cc_start: 0.8984 (pp30) cc_final: 0.8632 (tp40) REVERT: e 38 ILE cc_start: 0.9148 (mm) cc_final: 0.8830 (mm) REVERT: e 42 LYS cc_start: 0.8447 (pttm) cc_final: 0.7746 (ptmm) REVERT: e 83 GLN cc_start: 0.9353 (mt0) cc_final: 0.9088 (mm-40) REVERT: e 90 GLN cc_start: 0.9140 (mp10) cc_final: 0.8864 (mp10) REVERT: e 91 ARG cc_start: 0.9503 (tpp-160) cc_final: 0.9143 (mmm160) REVERT: e 95 LEU cc_start: 0.9482 (pp) cc_final: 0.9046 (pp) REVERT: e 478 GLN cc_start: 0.8401 (mm-40) cc_final: 0.7868 (tp-100) REVERT: f 86 THR cc_start: 0.8828 (m) cc_final: 0.8449 (m) REVERT: f 88 ILE cc_start: 0.9165 (mm) cc_final: 0.8927 (mm) REVERT: f 119 GLN cc_start: 0.9252 (mp10) cc_final: 0.9028 (mp10) REVERT: f 209 ASN cc_start: 0.9023 (m-40) cc_final: 0.8466 (t0) REVERT: f 221 ILE cc_start: 0.9205 (mt) cc_final: 0.8978 (mm) REVERT: f 224 LYS cc_start: 0.9081 (mtmt) cc_final: 0.8799 (mtpt) REVERT: f 427 LYS cc_start: 0.9226 (mmtt) cc_final: 0.8955 (mmtt) REVERT: g 17 ASN cc_start: 0.9094 (t0) cc_final: 0.8779 (t0) REVERT: g 77 THR cc_start: 0.8684 (p) cc_final: 0.8449 (p) REVERT: g 79 GLU cc_start: 0.8923 (tp30) cc_final: 0.8345 (tp30) REVERT: g 84 GLN cc_start: 0.9213 (mm-40) cc_final: 0.8827 (tp40) REVERT: g 152 ASN cc_start: 0.8607 (m-40) cc_final: 0.8406 (m-40) REVERT: g 154 TYR cc_start: 0.7843 (m-80) cc_final: 0.7599 (m-80) REVERT: g 209 ASN cc_start: 0.8796 (m-40) cc_final: 0.8561 (m-40) REVERT: g 308 LYS cc_start: 0.9057 (ttpp) cc_final: 0.8751 (tptp) REVERT: g 354 TYR cc_start: 0.8203 (p90) cc_final: 0.7709 (p90) REVERT: g 368 THR cc_start: 0.8910 (m) cc_final: 0.8496 (p) REVERT: g 404 VAL cc_start: 0.9089 (t) cc_final: 0.8883 (p) REVERT: g 429 THR cc_start: 0.8368 (m) cc_final: 0.7882 (p) REVERT: g 435 ASN cc_start: 0.8923 (t0) cc_final: 0.8701 (t0) REVERT: g 442 ASN cc_start: 0.9024 (t0) cc_final: 0.8580 (t0) REVERT: g 481 GLN cc_start: 0.9042 (mp10) cc_final: 0.8221 (mt0) outliers start: 25 outliers final: 3 residues processed: 3484 average time/residue: 0.9205 time to fit residues: 5608.9970 Evaluate side-chains 2786 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 2780 time to evaluate : 8.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1584 random chunks: chunk 799 optimal weight: 8.9990 chunk 446 optimal weight: 5.9990 chunk 1197 optimal weight: 7.9990 chunk 979 optimal weight: 3.9990 chunk 396 optimal weight: 8.9990 chunk 1441 optimal weight: 4.9990 chunk 1556 optimal weight: 20.0000 chunk 1283 optimal weight: 8.9990 chunk 1429 optimal weight: 9.9990 chunk 491 optimal weight: 2.9990 chunk 1156 optimal weight: 0.0770 overall best weight: 3.6146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 52 ASN ** A 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 439 ASN A 462 ASN ** B 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 148 GLN ** B 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN B 467 GLN ** C 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 98 GLN ** D 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN ** D 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 26 ASN E 49 GLN E 57 GLN ** E 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 439 ASN F 17 ASN ** F 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 277 GLN ** F 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 432 ASN ** G 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 84 GLN G 120 GLN ** G 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 356 GLN ** H 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 120 GLN ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 261 ASN ** H 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 428 ASN ** H 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 56 ASN ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 ASN ** I 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 253 ASN ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 84 GLN ** J 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 439 ASN J 442 ASN ** J 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 463 GLN K 467 GLN K 481 GLN L 6 ASN ** L 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 17 ASN ** M 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 428 ASN M 432 ASN M 439 ASN ** M 442 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 466 GLN ** N 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 ASN N 84 GLN ** N 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 104 ASN ** N 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 439 ASN N 475 GLN ** O 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 90 GLN ** O 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 424 ASN ** O 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 57 GLN ** P 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 383 GLN P 439 ASN ** Q 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 326 GLN Q 415 GLN ** Q 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 462 ASN Q 466 GLN ** R 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 277 GLN ** S 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 466 GLN S 467 GLN T 49 GLN T 52 ASN T 76 GLN ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 428 ASN ** U 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 49 GLN V 281 ASN V 356 GLN ** V 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 478 GLN ** W 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 206 GLN ** W 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 415 GLN W 428 ASN X 49 GLN ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 466 GLN ** X 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 13 ASN Y 56 ASN ** Y 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 87 ASN ** Y 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 17 ASN ** Z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 378 ASN ** Z 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 442 ASN ** a 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 277 GLN b 432 ASN b 439 ASN c 23 ASN c 30 GLN ** c 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 439 ASN c 466 GLN ** d 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 76 GLN ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 415 GLN ** d 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 478 GLN e 17 ASN e 26 ASN ** e 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 312 GLN ** e 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 466 GLN ** e 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 6 ASN ** g 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 113 GLN ** g 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 439 ASN g 478 GLN Total number of N/Q/H flips: 90 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7885 moved from start: 0.3339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 113949 Z= 0.234 Angle : 0.652 12.369 154968 Z= 0.358 Chirality : 0.043 0.384 19437 Planarity : 0.004 0.077 20823 Dihedral : 4.981 31.655 16764 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 22.63 Ramachandran Plot: Outliers : 0.30 % Allowed : 9.51 % Favored : 90.20 % Rotamer: Outliers : 0.32 % Allowed : 3.38 % Favored : 96.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.89 (0.07), residues: 15939 helix: 1.92 (0.06), residues: 7032 sheet: -2.29 (0.10), residues: 1968 loop : -2.90 (0.06), residues: 6939 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.030 0.002 PHE E 426 TYR 0.039 0.003 TYR G 172 ARG 0.011 0.001 ARG N 425 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3342 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 3327 time to evaluate : 9.211 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 36 TYR cc_start: 0.8267 (m-10) cc_final: 0.7933 (m-80) REVERT: A 62 ASN cc_start: 0.9347 (m110) cc_final: 0.9093 (m110) REVERT: A 152 ASN cc_start: 0.8068 (m-40) cc_final: 0.7405 (m110) REVERT: A 155 GLU cc_start: 0.7223 (pt0) cc_final: 0.6917 (pt0) REVERT: A 276 ASP cc_start: 0.9078 (m-30) cc_final: 0.8826 (m-30) REVERT: A 406 ASP cc_start: 0.9121 (m-30) cc_final: 0.8835 (m-30) REVERT: A 423 GLN cc_start: 0.9055 (mt0) cc_final: 0.8783 (mm110) REVERT: A 444 ARG cc_start: 0.9220 (ttt180) cc_final: 0.8956 (ttt-90) REVERT: A 463 GLN cc_start: 0.8975 (pm20) cc_final: 0.8748 (pm20) REVERT: B 79 GLU cc_start: 0.8991 (tm-30) cc_final: 0.8352 (tm-30) REVERT: B 136 LYS cc_start: 0.9009 (pttm) cc_final: 0.8494 (mtpp) REVERT: B 210 ILE cc_start: 0.9150 (pt) cc_final: 0.8806 (pt) REVERT: B 416 ARG cc_start: 0.8606 (mtp180) cc_final: 0.7662 (mtp180) REVERT: B 442 ASN cc_start: 0.8725 (m-40) cc_final: 0.8182 (m110) REVERT: B 455 GLU cc_start: 0.9480 (mp0) cc_final: 0.8701 (mp0) REVERT: C 30 GLN cc_start: 0.8825 (tp-100) cc_final: 0.8564 (tp40) REVERT: C 49 GLN cc_start: 0.9457 (tp40) cc_final: 0.9124 (tm-30) REVERT: C 57 GLN cc_start: 0.8996 (mt0) cc_final: 0.8562 (mt0) REVERT: C 79 GLU cc_start: 0.8719 (tp30) cc_final: 0.7659 (tp30) REVERT: C 83 GLN cc_start: 0.8581 (mt0) cc_final: 0.7554 (mt0) REVERT: C 136 LYS cc_start: 0.8989 (ptpp) cc_final: 0.8410 (ptmt) REVERT: C 139 ASP cc_start: 0.7787 (p0) cc_final: 0.7389 (p0) REVERT: C 154 TYR cc_start: 0.7980 (m-80) cc_final: 0.7642 (m-80) REVERT: C 172 TYR cc_start: 0.6555 (p90) cc_final: 0.5984 (p90) REVERT: C 276 ASP cc_start: 0.8962 (m-30) cc_final: 0.8712 (m-30) REVERT: C 375 VAL cc_start: 0.8790 (t) cc_final: 0.8219 (t) REVERT: C 376 PHE cc_start: 0.8452 (m-10) cc_final: 0.7463 (p90) REVERT: C 416 ARG cc_start: 0.9160 (mtp180) cc_final: 0.8384 (mtp180) REVERT: C 463 GLN cc_start: 0.9169 (mt0) cc_final: 0.8889 (mt0) REVERT: D 13 ASN cc_start: 0.8879 (p0) cc_final: 0.8660 (p0) REVERT: D 62 ASN cc_start: 0.9217 (m110) cc_final: 0.8884 (m110) REVERT: D 88 ILE cc_start: 0.9098 (mm) cc_final: 0.8437 (mm) REVERT: D 98 GLN cc_start: 0.9218 (tp40) cc_final: 0.8957 (tp-100) REVERT: D 122 GLU cc_start: 0.8577 (tm-30) cc_final: 0.7711 (tm-30) REVERT: D 128 ASP cc_start: 0.9099 (t70) cc_final: 0.8863 (t70) REVERT: D 136 LYS cc_start: 0.7758 (pttm) cc_final: 0.7273 (ptpp) REVERT: D 139 ASP cc_start: 0.8845 (p0) cc_final: 0.8231 (p0) REVERT: D 225 MET cc_start: 0.8437 (ptp) cc_final: 0.8195 (ptm) REVERT: D 255 ASP cc_start: 0.8892 (p0) cc_final: 0.8472 (m-30) REVERT: D 276 ASP cc_start: 0.9190 (m-30) cc_final: 0.8905 (m-30) REVERT: D 333 GLU cc_start: 0.9060 (tp30) cc_final: 0.8525 (tp30) REVERT: D 427 LYS cc_start: 0.9362 (pttm) cc_final: 0.8943 (ptmt) REVERT: D 428 ASN cc_start: 0.9408 (m110) cc_final: 0.9155 (m110) REVERT: D 477 ASN cc_start: 0.8457 (m-40) cc_final: 0.8232 (m-40) REVERT: E 76 GLN cc_start: 0.8212 (tp40) cc_final: 0.7257 (tp40) REVERT: E 87 ASN cc_start: 0.9152 (m-40) cc_final: 0.8847 (m110) REVERT: E 106 ASP cc_start: 0.8175 (m-30) cc_final: 0.7678 (m-30) REVERT: E 109 ARG cc_start: 0.8223 (ptp-170) cc_final: 0.7145 (mtt180) REVERT: E 120 GLN cc_start: 0.8859 (mt0) cc_final: 0.8501 (tt0) REVERT: E 148 GLN cc_start: 0.7936 (tt0) cc_final: 0.7459 (pm20) REVERT: E 149 VAL cc_start: 0.9275 (t) cc_final: 0.9075 (t) REVERT: E 155 GLU cc_start: 0.8531 (tm-30) cc_final: 0.8128 (tm-30) REVERT: E 273 ASP cc_start: 0.8729 (t0) cc_final: 0.8376 (t0) REVERT: F 42 LYS cc_start: 0.7850 (pttm) cc_final: 0.7465 (ptmt) REVERT: F 44 ASP cc_start: 0.7078 (t0) cc_final: 0.6856 (t0) REVERT: F 66 ARG cc_start: 0.7596 (ttm-80) cc_final: 0.6740 (tpt170) REVERT: F 76 GLN cc_start: 0.9548 (tp40) cc_final: 0.9189 (tp-100) REVERT: F 152 ASN cc_start: 0.8343 (m-40) cc_final: 0.7812 (m-40) REVERT: F 155 GLU cc_start: 0.7709 (tt0) cc_final: 0.7419 (tt0) REVERT: F 219 LYS cc_start: 0.9374 (ttmt) cc_final: 0.8985 (mttm) REVERT: F 299 ILE cc_start: 0.9004 (mm) cc_final: 0.8560 (mp) REVERT: F 354 TYR cc_start: 0.8569 (p90) cc_final: 0.7903 (p90) REVERT: F 427 LYS cc_start: 0.9440 (pptt) cc_final: 0.9038 (pptt) REVERT: G 52 ASN cc_start: 0.9419 (m-40) cc_final: 0.9061 (m110) REVERT: G 57 GLN cc_start: 0.9000 (tp-100) cc_final: 0.8757 (tp-100) REVERT: G 65 THR cc_start: 0.9134 (p) cc_final: 0.8849 (p) REVERT: G 69 ASN cc_start: 0.9309 (m110) cc_final: 0.8658 (t0) REVERT: G 76 GLN cc_start: 0.9348 (mm-40) cc_final: 0.9092 (mm110) REVERT: G 83 GLN cc_start: 0.9085 (tp40) cc_final: 0.8396 (mm110) REVERT: G 88 ILE cc_start: 0.9459 (mm) cc_final: 0.9237 (tp) REVERT: G 89 LEU cc_start: 0.9555 (mm) cc_final: 0.9159 (pp) REVERT: G 91 ARG cc_start: 0.9201 (tpm170) cc_final: 0.8802 (tpm170) REVERT: G 98 GLN cc_start: 0.9352 (tp40) cc_final: 0.8945 (tm-30) REVERT: G 115 GLU cc_start: 0.8844 (tm-30) cc_final: 0.8637 (tm-30) REVERT: G 126 ILE cc_start: 0.8798 (mt) cc_final: 0.8434 (mt) REVERT: G 136 LYS cc_start: 0.8689 (pttm) cc_final: 0.8028 (mttt) REVERT: G 144 THR cc_start: 0.7498 (m) cc_final: 0.7216 (p) REVERT: G 223 GLU cc_start: 0.9446 (mm-30) cc_final: 0.9207 (tp30) REVERT: G 324 LYS cc_start: 0.9362 (mttt) cc_final: 0.8808 (mmtp) REVERT: G 332 PHE cc_start: 0.8826 (p90) cc_final: 0.8521 (p90) REVERT: G 354 TYR cc_start: 0.7762 (p90) cc_final: 0.7277 (p90) REVERT: G 428 ASN cc_start: 0.8918 (m110) cc_final: 0.7985 (t0) REVERT: G 431 ASP cc_start: 0.8945 (m-30) cc_final: 0.8688 (m-30) REVERT: G 435 ASN cc_start: 0.9190 (t0) cc_final: 0.8949 (t0) REVERT: G 462 ASN cc_start: 0.9263 (m-40) cc_final: 0.8400 (t0) REVERT: G 463 GLN cc_start: 0.9013 (tp40) cc_final: 0.8240 (tm-30) REVERT: G 484 LEU cc_start: 0.8472 (mm) cc_final: 0.8242 (mm) REVERT: H 31 ARG cc_start: 0.8889 (mtt180) cc_final: 0.8549 (ttm110) REVERT: H 79 GLU cc_start: 0.8854 (tp30) cc_final: 0.8384 (tp30) REVERT: H 83 GLN cc_start: 0.7575 (tp40) cc_final: 0.7187 (tp40) REVERT: H 113 GLN cc_start: 0.8352 (tp40) cc_final: 0.8027 (tp-100) REVERT: H 281 ASN cc_start: 0.8750 (t0) cc_final: 0.8378 (t0) REVERT: H 299 ILE cc_start: 0.9273 (mp) cc_final: 0.9052 (mm) REVERT: H 332 PHE cc_start: 0.8720 (m-80) cc_final: 0.8428 (m-10) REVERT: H 354 TYR cc_start: 0.8567 (p90) cc_final: 0.8344 (p90) REVERT: H 427 LYS cc_start: 0.8987 (ptpp) cc_final: 0.8701 (ptpp) REVERT: H 452 PHE cc_start: 0.8735 (p90) cc_final: 0.8505 (p90) REVERT: H 484 LEU cc_start: 0.8288 (mm) cc_final: 0.7948 (mm) REVERT: I 79 GLU cc_start: 0.8536 (tp30) cc_final: 0.8174 (tp30) REVERT: I 91 ARG cc_start: 0.9047 (tpp-160) cc_final: 0.8589 (tpm170) REVERT: I 158 ASP cc_start: 0.8704 (p0) cc_final: 0.8232 (p0) REVERT: I 219 LYS cc_start: 0.9686 (mtmt) cc_final: 0.9143 (ttmm) REVERT: I 223 GLU cc_start: 0.9368 (mp0) cc_final: 0.9015 (mp0) REVERT: I 303 THR cc_start: 0.9273 (p) cc_final: 0.8987 (p) REVERT: I 354 TYR cc_start: 0.8764 (p90) cc_final: 0.8412 (p90) REVERT: I 466 GLN cc_start: 0.9020 (mm-40) cc_final: 0.8359 (tp40) REVERT: J 52 ASN cc_start: 0.9283 (m110) cc_final: 0.9057 (m110) REVERT: J 69 ASN cc_start: 0.9045 (t0) cc_final: 0.8616 (t0) REVERT: J 89 LEU cc_start: 0.9428 (tp) cc_final: 0.9206 (tp) REVERT: J 126 ILE cc_start: 0.9298 (mt) cc_final: 0.8382 (mt) REVERT: J 128 ASP cc_start: 0.9265 (t0) cc_final: 0.8865 (m-30) REVERT: J 137 LEU cc_start: 0.9010 (mp) cc_final: 0.8771 (mp) REVERT: J 152 ASN cc_start: 0.9115 (m-40) cc_final: 0.8700 (p0) REVERT: J 209 ASN cc_start: 0.9254 (m-40) cc_final: 0.8878 (m-40) REVERT: J 423 GLN cc_start: 0.8149 (mt0) cc_final: 0.7798 (mm-40) REVERT: J 461 LYS cc_start: 0.8969 (ttpp) cc_final: 0.8754 (tttp) REVERT: J 467 GLN cc_start: 0.9551 (mp10) cc_final: 0.9338 (mp10) REVERT: K 27 THR cc_start: 0.9169 (p) cc_final: 0.8931 (p) REVERT: K 69 ASN cc_start: 0.9294 (m-40) cc_final: 0.9092 (t0) REVERT: K 79 GLU cc_start: 0.8588 (tp30) cc_final: 0.7792 (tp30) REVERT: K 84 GLN cc_start: 0.8879 (mm-40) cc_final: 0.8599 (mm-40) REVERT: K 91 ARG cc_start: 0.9406 (tpt-90) cc_final: 0.8595 (mmm160) REVERT: K 98 GLN cc_start: 0.9561 (tp40) cc_final: 0.9231 (tp-100) REVERT: K 128 ASP cc_start: 0.8446 (t0) cc_final: 0.8173 (t0) REVERT: K 172 TYR cc_start: 0.7110 (m-10) cc_final: 0.5349 (m-10) REVERT: K 237 ARG cc_start: 0.8706 (ttm110) cc_final: 0.8394 (ttp-110) REVERT: K 240 PHE cc_start: 0.8845 (p90) cc_final: 0.8540 (p90) REVERT: K 268 VAL cc_start: 0.8576 (t) cc_final: 0.8373 (t) REVERT: K 297 LEU cc_start: 0.8529 (mt) cc_final: 0.8094 (mt) REVERT: K 384 LYS cc_start: 0.9214 (mmtm) cc_final: 0.9001 (mmtt) REVERT: K 427 LYS cc_start: 0.9357 (pttm) cc_final: 0.9027 (ptpt) REVERT: K 431 ASP cc_start: 0.8945 (t70) cc_final: 0.8667 (t70) REVERT: K 466 GLN cc_start: 0.9151 (mm110) cc_final: 0.8777 (mm-40) REVERT: L 13 ASN cc_start: 0.8593 (m-40) cc_final: 0.7961 (p0) REVERT: L 26 ASN cc_start: 0.9074 (m110) cc_final: 0.8872 (m110) REVERT: L 49 GLN cc_start: 0.8461 (tp40) cc_final: 0.7794 (tm-30) REVERT: L 59 SER cc_start: 0.9169 (m) cc_final: 0.8874 (p) REVERT: L 69 ASN cc_start: 0.9222 (m110) cc_final: 0.8842 (m110) REVERT: L 79 GLU cc_start: 0.8409 (tp30) cc_final: 0.8054 (tp30) REVERT: L 136 LYS cc_start: 0.8256 (mtmm) cc_final: 0.7867 (mmmm) REVERT: L 148 GLN cc_start: 0.8927 (tt0) cc_final: 0.7069 (pm20) REVERT: L 201 LEU cc_start: 0.7920 (tp) cc_final: 0.7271 (tp) REVERT: L 223 GLU cc_start: 0.9519 (mp0) cc_final: 0.8961 (mp0) REVERT: L 273 ASP cc_start: 0.8701 (m-30) cc_final: 0.8456 (t0) REVERT: L 324 LYS cc_start: 0.9113 (mtmm) cc_final: 0.8534 (mtmm) REVERT: L 332 PHE cc_start: 0.5625 (t80) cc_final: 0.4826 (t80) REVERT: L 425 ARG cc_start: 0.9098 (ttp-170) cc_final: 0.8813 (mtp85) REVERT: L 427 LYS cc_start: 0.9466 (pttm) cc_final: 0.8929 (pmtt) REVERT: L 428 ASN cc_start: 0.9135 (m-40) cc_final: 0.8793 (m-40) REVERT: L 444 ARG cc_start: 0.9152 (ttt180) cc_final: 0.8932 (ttp80) REVERT: L 459 LEU cc_start: 0.9505 (tt) cc_final: 0.9225 (tt) REVERT: L 463 GLN cc_start: 0.9323 (mt0) cc_final: 0.8756 (mp10) REVERT: L 475 GLN cc_start: 0.8548 (tp40) cc_final: 0.8208 (tp40) REVERT: M 19 ASN cc_start: 0.9116 (m110) cc_final: 0.8914 (m110) REVERT: M 21 SER cc_start: 0.9448 (m) cc_final: 0.8962 (p) REVERT: M 114 LYS cc_start: 0.8108 (pttt) cc_final: 0.7665 (ptpp) REVERT: M 309 PHE cc_start: 0.9355 (m-80) cc_final: 0.8728 (m-80) REVERT: M 391 ASP cc_start: 0.8955 (t0) cc_final: 0.8721 (t70) REVERT: M 396 ASP cc_start: 0.8318 (p0) cc_final: 0.8104 (p0) REVERT: M 418 ASP cc_start: 0.8617 (m-30) cc_final: 0.8255 (m-30) REVERT: M 429 THR cc_start: 0.9273 (t) cc_final: 0.9036 (m) REVERT: M 459 LEU cc_start: 0.8282 (pp) cc_final: 0.7266 (pp) REVERT: M 461 LYS cc_start: 0.9274 (tttt) cc_final: 0.8477 (tttp) REVERT: M 463 GLN cc_start: 0.8947 (mp-120) cc_final: 0.8136 (mp-120) REVERT: M 466 GLN cc_start: 0.9060 (mm110) cc_final: 0.8389 (tp40) REVERT: M 481 GLN cc_start: 0.8028 (mt0) cc_final: 0.7777 (mt0) REVERT: N 26 ASN cc_start: 0.9106 (m110) cc_final: 0.8807 (m110) REVERT: N 31 ARG cc_start: 0.9305 (mtt180) cc_final: 0.9084 (mtp85) REVERT: N 44 ASP cc_start: 0.8227 (t0) cc_final: 0.7874 (t0) REVERT: N 66 ARG cc_start: 0.9099 (mtp-110) cc_final: 0.8661 (mtp-110) REVERT: N 83 GLN cc_start: 0.8991 (tm-30) cc_final: 0.8739 (tm-30) REVERT: N 84 GLN cc_start: 0.9174 (tp40) cc_final: 0.8968 (mm-40) REVERT: N 87 ASN cc_start: 0.9257 (m-40) cc_final: 0.8931 (m110) REVERT: N 225 MET cc_start: 0.8114 (ptp) cc_final: 0.7846 (ptm) REVERT: N 231 ASN cc_start: 0.8981 (m-40) cc_final: 0.8344 (p0) REVERT: N 252 LEU cc_start: 0.8835 (mt) cc_final: 0.8508 (tt) REVERT: N 297 LEU cc_start: 0.9287 (mm) cc_final: 0.9085 (mm) REVERT: N 329 ASP cc_start: 0.9424 (p0) cc_final: 0.9180 (p0) REVERT: N 333 GLU cc_start: 0.9033 (tp30) cc_final: 0.8722 (tp30) REVERT: O 26 ASN cc_start: 0.9451 (m-40) cc_final: 0.9153 (m110) REVERT: O 49 GLN cc_start: 0.9112 (tp40) cc_final: 0.8632 (tm-30) REVERT: O 76 GLN cc_start: 0.8558 (tp40) cc_final: 0.8194 (mm-40) REVERT: O 108 ASP cc_start: 0.8392 (m-30) cc_final: 0.8141 (m-30) REVERT: O 122 GLU cc_start: 0.8632 (tm-30) cc_final: 0.7646 (tm-30) REVERT: O 148 GLN cc_start: 0.8261 (tt0) cc_final: 0.7536 (pm20) REVERT: O 264 SER cc_start: 0.9000 (m) cc_final: 0.8623 (t) REVERT: O 276 ASP cc_start: 0.9187 (m-30) cc_final: 0.8941 (m-30) REVERT: O 281 ASN cc_start: 0.9502 (m-40) cc_final: 0.9202 (m110) REVERT: O 392 ILE cc_start: 0.9370 (mm) cc_final: 0.9153 (tp) REVERT: O 433 LEU cc_start: 0.9666 (mm) cc_final: 0.9412 (mm) REVERT: O 451 ASP cc_start: 0.8372 (t0) cc_final: 0.7995 (t0) REVERT: P 79 GLU cc_start: 0.8547 (tp30) cc_final: 0.8228 (pp20) REVERT: P 84 GLN cc_start: 0.8970 (tp40) cc_final: 0.7898 (tp40) REVERT: P 98 GLN cc_start: 0.9459 (tp40) cc_final: 0.9149 (tp-100) REVERT: P 114 LYS cc_start: 0.9522 (ptpp) cc_final: 0.9146 (ptmm) REVERT: P 155 GLU cc_start: 0.8899 (tp30) cc_final: 0.8385 (tp30) REVERT: P 384 LYS cc_start: 0.9577 (mppt) cc_final: 0.9127 (mmtm) REVERT: P 419 LEU cc_start: 0.8563 (mt) cc_final: 0.8312 (mt) REVERT: P 455 GLU cc_start: 0.8737 (tt0) cc_final: 0.8462 (tt0) REVERT: P 467 GLN cc_start: 0.8729 (tt0) cc_final: 0.8169 (tt0) REVERT: Q 26 ASN cc_start: 0.9200 (m-40) cc_final: 0.8755 (m110) REVERT: Q 62 ASN cc_start: 0.9398 (m-40) cc_final: 0.9122 (m110) REVERT: Q 76 GLN cc_start: 0.8879 (tp40) cc_final: 0.8352 (tp40) REVERT: Q 126 ILE cc_start: 0.9568 (pt) cc_final: 0.9231 (mm) REVERT: Q 252 LEU cc_start: 0.9369 (mp) cc_final: 0.9155 (tp) REVERT: Q 427 LYS cc_start: 0.9001 (ptpp) cc_final: 0.8679 (ptpp) REVERT: R 44 ASP cc_start: 0.8822 (t0) cc_final: 0.8586 (t0) REVERT: R 76 GLN cc_start: 0.8795 (tp40) cc_final: 0.8151 (tp-100) REVERT: R 77 THR cc_start: 0.9310 (p) cc_final: 0.9072 (p) REVERT: R 109 ARG cc_start: 0.8177 (ptp-170) cc_final: 0.7867 (mtt180) REVERT: R 152 ASN cc_start: 0.8522 (t0) cc_final: 0.8153 (t0) REVERT: R 290 SER cc_start: 0.8837 (m) cc_final: 0.8567 (t) REVERT: R 305 GLU cc_start: 0.8619 (mm-30) cc_final: 0.8132 (mm-30) REVERT: R 423 GLN cc_start: 0.8989 (tm-30) cc_final: 0.8616 (tm-30) REVERT: R 427 LYS cc_start: 0.8849 (mtmm) cc_final: 0.8539 (ptpp) REVERT: S 31 ARG cc_start: 0.9059 (mtt180) cc_final: 0.8503 (mtt-85) REVERT: S 52 ASN cc_start: 0.9049 (m-40) cc_final: 0.8781 (m110) REVERT: S 76 GLN cc_start: 0.9531 (tp40) cc_final: 0.9030 (pp30) REVERT: S 92 ILE cc_start: 0.9236 (mm) cc_final: 0.8929 (mm) REVERT: S 152 ASN cc_start: 0.9164 (m110) cc_final: 0.8859 (m110) REVERT: S 154 TYR cc_start: 0.7615 (m-80) cc_final: 0.7238 (m-80) REVERT: S 226 ASP cc_start: 0.9002 (t70) cc_final: 0.8658 (m-30) REVERT: S 326 GLN cc_start: 0.8937 (pt0) cc_final: 0.8499 (pp30) REVERT: S 332 PHE cc_start: 0.9170 (m-10) cc_final: 0.8944 (m-10) REVERT: S 384 LYS cc_start: 0.8460 (tppt) cc_final: 0.7955 (tppt) REVERT: S 391 ASP cc_start: 0.8943 (t0) cc_final: 0.8678 (t70) REVERT: S 400 ASN cc_start: 0.9273 (m-40) cc_final: 0.9013 (m-40) REVERT: S 418 ASP cc_start: 0.8721 (m-30) cc_final: 0.8252 (m-30) REVERT: S 428 ASN cc_start: 0.9467 (m-40) cc_final: 0.8987 (t0) REVERT: S 431 ASP cc_start: 0.9045 (t0) cc_final: 0.8707 (t0) REVERT: S 439 ASN cc_start: 0.8705 (m-40) cc_final: 0.8111 (m-40) REVERT: T 24 ASP cc_start: 0.8844 (t0) cc_final: 0.8576 (t0) REVERT: T 83 GLN cc_start: 0.9384 (pp30) cc_final: 0.9149 (pp30) REVERT: T 87 ASN cc_start: 0.8686 (m110) cc_final: 0.8480 (m110) REVERT: T 90 GLN cc_start: 0.8724 (pt0) cc_final: 0.8474 (pp30) REVERT: T 91 ARG cc_start: 0.9363 (tpm170) cc_final: 0.9104 (tpp80) REVERT: T 120 GLN cc_start: 0.9113 (mt0) cc_final: 0.8773 (mt0) REVERT: T 125 ARG cc_start: 0.8611 (ttp80) cc_final: 0.8102 (ttp80) REVERT: T 126 ILE cc_start: 0.9128 (mt) cc_final: 0.8209 (mt) REVERT: T 206 GLN cc_start: 0.7798 (tm-30) cc_final: 0.6987 (tm-30) REVERT: T 333 GLU cc_start: 0.8846 (tp30) cc_final: 0.8394 (tp30) REVERT: T 416 ARG cc_start: 0.9116 (mtp180) cc_final: 0.8249 (mmm-85) REVERT: T 462 ASN cc_start: 0.8697 (m-40) cc_final: 0.7799 (m110) REVERT: U 16 ARG cc_start: 0.4192 (ttt180) cc_final: 0.3745 (ttt180) REVERT: U 23 ASN cc_start: 0.9433 (m-40) cc_final: 0.9203 (m110) REVERT: U 57 GLN cc_start: 0.9058 (mt0) cc_final: 0.8785 (mt0) REVERT: U 65 THR cc_start: 0.9648 (p) cc_final: 0.9377 (p) REVERT: U 69 ASN cc_start: 0.9319 (m-40) cc_final: 0.8831 (m110) REVERT: U 84 GLN cc_start: 0.8868 (tp40) cc_final: 0.8443 (mm110) REVERT: U 90 GLN cc_start: 0.9453 (pt0) cc_final: 0.9045 (pt0) REVERT: U 255 ASP cc_start: 0.8825 (m-30) cc_final: 0.8604 (m-30) REVERT: U 384 LYS cc_start: 0.9225 (mmtt) cc_final: 0.8995 (mmpt) REVERT: U 406 ASP cc_start: 0.9126 (t70) cc_final: 0.8914 (t70) REVERT: U 424 ASN cc_start: 0.9291 (m-40) cc_final: 0.8975 (m110) REVERT: U 427 LYS cc_start: 0.9358 (pttm) cc_final: 0.9063 (pttp) REVERT: U 439 ASN cc_start: 0.8863 (m-40) cc_final: 0.8011 (m-40) REVERT: U 461 LYS cc_start: 0.9205 (ttpt) cc_final: 0.8896 (tmmt) REVERT: U 466 GLN cc_start: 0.8696 (mm110) cc_final: 0.8469 (mm110) REVERT: V 87 ASN cc_start: 0.9348 (m-40) cc_final: 0.8884 (m-40) REVERT: V 132 PHE cc_start: 0.8942 (t80) cc_final: 0.8579 (t80) REVERT: V 254 PHE cc_start: 0.9341 (p90) cc_final: 0.8949 (p90) REVERT: V 309 PHE cc_start: 0.8890 (m-80) cc_final: 0.8609 (m-80) REVERT: V 354 TYR cc_start: 0.8013 (p90) cc_final: 0.7809 (p90) REVERT: V 376 PHE cc_start: 0.9079 (m-10) cc_final: 0.8767 (m-10) REVERT: V 404 VAL cc_start: 0.9342 (t) cc_final: 0.8845 (t) REVERT: V 442 ASN cc_start: 0.9203 (t0) cc_final: 0.8954 (t0) REVERT: V 455 GLU cc_start: 0.8671 (mp0) cc_final: 0.8220 (mp0) REVERT: V 475 GLN cc_start: 0.9027 (tp40) cc_final: 0.8627 (tp-100) REVERT: W 23 ASN cc_start: 0.9439 (m110) cc_final: 0.9207 (m110) REVERT: W 61 LEU cc_start: 0.9496 (mp) cc_final: 0.9235 (mm) REVERT: W 122 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8834 (tm-30) REVERT: W 141 SER cc_start: 0.6291 (t) cc_final: 0.5942 (t) REVERT: W 142 PHE cc_start: 0.6329 (t80) cc_final: 0.5354 (t80) REVERT: W 219 LYS cc_start: 0.9518 (ptpt) cc_final: 0.9093 (ptpt) REVERT: W 358 ASN cc_start: 0.8376 (t0) cc_final: 0.7995 (t0) REVERT: W 427 LYS cc_start: 0.9490 (pttm) cc_final: 0.9116 (pttp) REVERT: W 431 ASP cc_start: 0.8721 (t0) cc_final: 0.7689 (t0) REVERT: W 432 ASN cc_start: 0.9501 (t0) cc_final: 0.9253 (t0) REVERT: W 448 LYS cc_start: 0.8734 (mmmm) cc_final: 0.8356 (mmmm) REVERT: W 462 ASN cc_start: 0.8681 (m-40) cc_final: 0.7967 (m-40) REVERT: W 467 GLN cc_start: 0.8536 (tp-100) cc_final: 0.7991 (tp-100) REVERT: X 23 ASN cc_start: 0.9257 (m110) cc_final: 0.8888 (m110) REVERT: X 30 GLN cc_start: 0.8910 (tm-30) cc_final: 0.8041 (tm-30) REVERT: X 31 ARG cc_start: 0.9017 (mtp85) cc_final: 0.8609 (mtp85) REVERT: X 34 THR cc_start: 0.8978 (t) cc_final: 0.8694 (p) REVERT: X 91 ARG cc_start: 0.9365 (tpt-90) cc_final: 0.8828 (mmm160) REVERT: X 120 GLN cc_start: 0.8605 (tt0) cc_final: 0.8190 (pt0) REVERT: X 177 ASN cc_start: 0.8192 (m110) cc_final: 0.7987 (m110) REVERT: X 305 GLU cc_start: 0.8773 (tt0) cc_final: 0.8207 (tt0) REVERT: X 324 LYS cc_start: 0.8873 (mppt) cc_final: 0.8201 (mppt) REVERT: X 333 GLU cc_start: 0.8786 (tp30) cc_final: 0.8148 (tp30) REVERT: X 466 GLN cc_start: 0.9306 (mm110) cc_final: 0.8850 (mm110) REVERT: Y 56 ASN cc_start: 0.9414 (m110) cc_final: 0.9202 (m-40) REVERT: Y 83 GLN cc_start: 0.9542 (tp40) cc_final: 0.9261 (tm-30) REVERT: Y 86 THR cc_start: 0.9352 (t) cc_final: 0.8784 (t) REVERT: Y 88 ILE cc_start: 0.9416 (mm) cc_final: 0.9178 (pt) REVERT: Y 172 TYR cc_start: 0.7516 (p90) cc_final: 0.7299 (p90) REVERT: Y 209 ASN cc_start: 0.9633 (m-40) cc_final: 0.9432 (m-40) REVERT: Y 309 PHE cc_start: 0.9191 (m-80) cc_final: 0.8631 (m-80) REVERT: Y 354 TYR cc_start: 0.8591 (p90) cc_final: 0.7541 (p90) REVERT: Y 383 GLN cc_start: 0.8514 (pp30) cc_final: 0.8314 (pp30) REVERT: Y 384 LYS cc_start: 0.8646 (pttm) cc_final: 0.8241 (pttm) REVERT: Y 426 PHE cc_start: 0.9382 (m-10) cc_final: 0.9172 (m-80) REVERT: Y 435 ASN cc_start: 0.8704 (m110) cc_final: 0.8303 (m110) REVERT: Y 446 ARG cc_start: 0.8921 (mtt90) cc_final: 0.8127 (mtt90) REVERT: Y 455 GLU cc_start: 0.9250 (tp30) cc_final: 0.8969 (tp30) REVERT: Y 475 GLN cc_start: 0.8967 (tp40) cc_final: 0.8637 (tp-100) REVERT: Z 8 ASN cc_start: 0.8790 (p0) cc_final: 0.8462 (p0) REVERT: Z 44 ASP cc_start: 0.8036 (t0) cc_final: 0.7764 (t0) REVERT: Z 54 LEU cc_start: 0.9746 (mt) cc_final: 0.9519 (mt) REVERT: Z 119 GLN cc_start: 0.9445 (mm-40) cc_final: 0.9223 (mp10) REVERT: Z 125 ARG cc_start: 0.8957 (ttp80) cc_final: 0.8568 (ttp80) REVERT: Z 273 ASP cc_start: 0.9390 (m-30) cc_final: 0.9000 (t70) REVERT: Z 354 TYR cc_start: 0.9148 (p90) cc_final: 0.8834 (p90) REVERT: Z 439 ASN cc_start: 0.9008 (m-40) cc_final: 0.8667 (m110) REVERT: Z 462 ASN cc_start: 0.9226 (m-40) cc_final: 0.8985 (m-40) REVERT: a 44 ASP cc_start: 0.8795 (t0) cc_final: 0.8452 (t0) REVERT: a 49 GLN cc_start: 0.9467 (tp40) cc_final: 0.9067 (tm-30) REVERT: a 69 ASN cc_start: 0.9252 (m-40) cc_final: 0.8790 (m110) REVERT: a 76 GLN cc_start: 0.8905 (tp40) cc_final: 0.8471 (mm-40) REVERT: a 108 ASP cc_start: 0.8385 (m-30) cc_final: 0.8017 (m-30) REVERT: a 113 GLN cc_start: 0.9216 (tp40) cc_final: 0.8429 (mt0) REVERT: a 155 GLU cc_start: 0.9157 (tp30) cc_final: 0.8830 (tp30) REVERT: a 413 ASP cc_start: 0.9005 (t70) cc_final: 0.8759 (t0) REVERT: a 444 ARG cc_start: 0.9557 (ttt180) cc_final: 0.9266 (ttm170) REVERT: a 448 LYS cc_start: 0.9148 (mmmm) cc_final: 0.8738 (mmmm) REVERT: a 467 GLN cc_start: 0.8577 (tt0) cc_final: 0.8341 (tt0) REVERT: b 25 LEU cc_start: 0.9113 (mt) cc_final: 0.8834 (mt) REVERT: b 26 ASN cc_start: 0.9260 (m-40) cc_final: 0.9050 (m110) REVERT: b 31 ARG cc_start: 0.9194 (mtt180) cc_final: 0.8910 (mtp85) REVERT: b 42 LYS cc_start: 0.8766 (ptpp) cc_final: 0.8395 (ptpt) REVERT: b 58 ILE cc_start: 0.9275 (pt) cc_final: 0.9071 (pt) REVERT: b 66 ARG cc_start: 0.9052 (mmm160) cc_final: 0.8698 (mmm160) REVERT: b 76 GLN cc_start: 0.9395 (tp40) cc_final: 0.8935 (tp40) REVERT: b 79 GLU cc_start: 0.8864 (tp30) cc_final: 0.8618 (tp30) REVERT: b 128 ASP cc_start: 0.9145 (t0) cc_final: 0.8778 (t70) REVERT: b 136 LYS cc_start: 0.7859 (pttm) cc_final: 0.7567 (pttp) REVERT: b 137 LEU cc_start: 0.8718 (mt) cc_final: 0.8463 (mp) REVERT: b 219 LYS cc_start: 0.9622 (ptpp) cc_final: 0.9112 (ptpp) REVERT: b 224 LYS cc_start: 0.9587 (mmtt) cc_final: 0.9285 (mtpt) REVERT: b 225 MET cc_start: 0.9011 (mmp) cc_final: 0.8612 (mmp) REVERT: b 254 PHE cc_start: 0.9513 (p90) cc_final: 0.9147 (p90) REVERT: b 273 ASP cc_start: 0.9157 (m-30) cc_final: 0.8681 (t0) REVERT: b 285 LEU cc_start: 0.9162 (mm) cc_final: 0.8875 (mm) REVERT: b 324 LYS cc_start: 0.8738 (mtmt) cc_final: 0.8498 (mppt) REVERT: b 475 GLN cc_start: 0.8095 (tp40) cc_final: 0.7692 (tp40) REVERT: c 17 ASN cc_start: 0.9187 (m110) cc_final: 0.8899 (m-40) REVERT: c 23 ASN cc_start: 0.9109 (t160) cc_final: 0.8908 (t0) REVERT: c 42 LYS cc_start: 0.8884 (pttm) cc_final: 0.8478 (pttt) REVERT: c 44 ASP cc_start: 0.8282 (t0) cc_final: 0.7971 (t0) REVERT: c 69 ASN cc_start: 0.9292 (m-40) cc_final: 0.8892 (t0) REVERT: c 209 ASN cc_start: 0.9214 (m-40) cc_final: 0.8901 (m-40) REVERT: c 324 LYS cc_start: 0.9104 (mppt) cc_final: 0.8861 (mppt) REVERT: c 332 PHE cc_start: 0.8131 (t80) cc_final: 0.7510 (t80) REVERT: c 418 ASP cc_start: 0.8929 (t0) cc_final: 0.8510 (m-30) REVERT: c 423 GLN cc_start: 0.9162 (mt0) cc_final: 0.8741 (mt0) REVERT: c 442 ASN cc_start: 0.9235 (t0) cc_final: 0.8753 (t0) REVERT: c 462 ASN cc_start: 0.8127 (t0) cc_final: 0.7922 (t0) REVERT: d 31 ARG cc_start: 0.8942 (mtt180) cc_final: 0.8532 (mtm-85) REVERT: d 76 GLN cc_start: 0.9086 (tt0) cc_final: 0.8423 (tt0) REVERT: d 91 ARG cc_start: 0.9326 (tpp80) cc_final: 0.8897 (tpp80) REVERT: d 119 GLN cc_start: 0.9170 (mm-40) cc_final: 0.8751 (tp40) REVERT: d 122 GLU cc_start: 0.8713 (tp30) cc_final: 0.8142 (tp30) REVERT: d 125 ARG cc_start: 0.8905 (ttp80) cc_final: 0.8144 (tmm-80) REVERT: d 136 LYS cc_start: 0.8848 (pttm) cc_final: 0.8484 (ptmt) REVERT: d 155 GLU cc_start: 0.8208 (tm-30) cc_final: 0.7215 (tm-30) REVERT: d 223 GLU cc_start: 0.9533 (mp0) cc_final: 0.9269 (mp0) REVERT: d 284 LYS cc_start: 0.9660 (mttm) cc_final: 0.9320 (mptt) REVERT: d 462 ASN cc_start: 0.8995 (m110) cc_final: 0.8665 (m110) REVERT: d 464 VAL cc_start: 0.9451 (t) cc_final: 0.9073 (t) REVERT: d 467 GLN cc_start: 0.8957 (pp30) cc_final: 0.8671 (tp-100) REVERT: d 473 LEU cc_start: 0.8921 (mt) cc_final: 0.8655 (mt) REVERT: e 24 ASP cc_start: 0.9424 (t70) cc_final: 0.9160 (t0) REVERT: e 83 GLN cc_start: 0.9357 (mt0) cc_final: 0.8858 (mp10) REVERT: e 90 GLN cc_start: 0.9157 (mp10) cc_final: 0.8893 (mp10) REVERT: e 91 ARG cc_start: 0.9520 (tpp-160) cc_final: 0.9125 (mmm160) REVERT: e 98 GLN cc_start: 0.8926 (tm-30) cc_final: 0.8574 (tm-30) REVERT: e 208 LYS cc_start: 0.9236 (mmtt) cc_final: 0.9023 (mmmt) REVERT: e 431 ASP cc_start: 0.8884 (t0) cc_final: 0.8414 (t0) REVERT: e 435 ASN cc_start: 0.8890 (m-40) cc_final: 0.8211 (m110) REVERT: e 461 LYS cc_start: 0.9071 (tttt) cc_final: 0.8803 (pttm) REVERT: e 463 GLN cc_start: 0.8815 (tm-30) cc_final: 0.8546 (tm-30) REVERT: f 43 ASP cc_start: 0.8834 (m-30) cc_final: 0.8617 (m-30) REVERT: f 76 GLN cc_start: 0.8873 (tp40) cc_final: 0.8534 (tp40) REVERT: f 88 ILE cc_start: 0.9145 (mm) cc_final: 0.8902 (mm) REVERT: f 139 ASP cc_start: 0.7344 (p0) cc_final: 0.7094 (p0) REVERT: f 161 LEU cc_start: 0.8619 (tt) cc_final: 0.8043 (tt) REVERT: f 209 ASN cc_start: 0.9015 (m-40) cc_final: 0.8419 (t0) REVERT: f 224 LYS cc_start: 0.9084 (mtmt) cc_final: 0.8758 (mtmt) REVERT: f 404 VAL cc_start: 0.9280 (t) cc_final: 0.8552 (t) REVERT: f 427 LYS cc_start: 0.9224 (mmtt) cc_final: 0.8967 (mmtt) REVERT: g 17 ASN cc_start: 0.9096 (t0) cc_final: 0.8877 (t0) REVERT: g 77 THR cc_start: 0.8634 (p) cc_final: 0.8332 (p) REVERT: g 79 GLU cc_start: 0.8930 (tp30) cc_final: 0.8353 (tp30) REVERT: g 84 GLN cc_start: 0.9235 (mm-40) cc_final: 0.8861 (tp40) REVERT: g 152 ASN cc_start: 0.8673 (m-40) cc_final: 0.8472 (m-40) REVERT: g 154 TYR cc_start: 0.7887 (m-80) cc_final: 0.7607 (m-80) REVERT: g 209 ASN cc_start: 0.8829 (m-40) cc_final: 0.8599 (m-40) REVERT: g 308 LYS cc_start: 0.9013 (ttpp) cc_final: 0.8782 (tptp) REVERT: g 354 TYR cc_start: 0.8201 (p90) cc_final: 0.7723 (p90) REVERT: g 384 LYS cc_start: 0.8751 (tttp) cc_final: 0.8415 (tttp) REVERT: g 429 THR cc_start: 0.8523 (m) cc_final: 0.8109 (m) REVERT: g 461 LYS cc_start: 0.9515 (pptt) cc_final: 0.9129 (pptt) REVERT: g 475 GLN cc_start: 0.9432 (tp-100) cc_final: 0.8998 (tp-100) REVERT: g 481 GLN cc_start: 0.8999 (mp10) cc_final: 0.8139 (mt0) outliers start: 15 outliers final: 5 residues processed: 3337 average time/residue: 0.9235 time to fit residues: 5404.1544 Evaluate side-chains 2631 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 2626 time to evaluate : 9.144 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1584 random chunks: chunk 1423 optimal weight: 9.9990 chunk 1083 optimal weight: 6.9990 chunk 747 optimal weight: 8.9990 chunk 159 optimal weight: 9.9990 chunk 687 optimal weight: 8.9990 chunk 967 optimal weight: 6.9990 chunk 1446 optimal weight: 7.9990 chunk 1531 optimal weight: 0.7980 chunk 755 optimal weight: 8.9990 chunk 1370 optimal weight: 7.9990 chunk 412 optimal weight: 8.9990 overall best weight: 6.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 83 GLN A 84 GLN ** A 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 439 ASN ** B 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 49 GLN ** B 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN ** D 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 200 ASN F 206 GLN F 277 GLN ** F 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 432 ASN F 478 GLN G 17 ASN ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 ASN ** G 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 200 ASN H 209 ASN H 261 ASN ** H 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 312 GLN ** H 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 17 ASN J 49 GLN J 62 ASN ** J 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 415 GLN J 439 ASN ** J 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 281 ASN ** K 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 23 ASN L 98 GLN ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 407 ASN L 462 ASN ** L 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 467 GLN ** M 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 439 ASN ** M 442 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 19 ASN O 84 GLN ** O 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 272 GLN ** O 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 432 ASN ** O 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 428 ASN P 439 ASN P 466 GLN Q 17 ASN ** Q 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 326 GLN Q 415 GLN ** Q 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 462 ASN ** R 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 400 ASN R 466 GLN ** S 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 463 GLN S 477 ASN ** S 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 26 ASN ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 466 GLN ** U 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 104 ASN ** U 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 57 GLN ** V 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 206 GLN ** W 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 415 GLN X 15 GLN X 52 ASN ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 13 ASN ** Y 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 56 ASN ** Y 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 466 GLN Z 30 GLN ** Z 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 279 ASN ** Z 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 466 GLN a 17 ASN ** a 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 49 GLN ** b 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 277 GLN b 435 ASN b 439 ASN c 23 ASN ** c 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 462 ASN ** d 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 466 GLN ** e 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 120 GLN ** f 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 281 ASN ** f 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 23 ASN g 62 ASN ** g 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 113 GLN g 277 GLN ** g 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 428 ASN ** g 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 74 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7985 moved from start: 0.4273 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 113949 Z= 0.332 Angle : 0.722 12.779 154968 Z= 0.400 Chirality : 0.045 0.258 19437 Planarity : 0.004 0.129 20823 Dihedral : 5.341 32.416 16764 Min Nonbonded Distance : 1.869 Molprobity Statistics. All-atom Clashscore : 27.43 Ramachandran Plot: Outliers : 0.27 % Allowed : 11.00 % Favored : 88.73 % Rotamer: Outliers : 0.28 % Allowed : 3.22 % Favored : 96.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -0.96 (0.07), residues: 15939 helix: 1.80 (0.06), residues: 6948 sheet: -2.19 (0.11), residues: 1950 loop : -2.84 (0.06), residues: 7041 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.031 0.003 PHE B 376 TYR 0.040 0.003 TYR N 154 ARG 0.023 0.001 ARG J 125 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3165 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 3157 time to evaluate : 9.216 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 7 THR cc_start: 0.8438 (m) cc_final: 0.8228 (m) REVERT: A 36 TYR cc_start: 0.8476 (m-10) cc_final: 0.8003 (m-10) REVERT: A 50 ILE cc_start: 0.9515 (mm) cc_final: 0.9289 (tp) REVERT: A 62 ASN cc_start: 0.9330 (m110) cc_final: 0.9061 (m110) REVERT: A 65 THR cc_start: 0.9739 (p) cc_final: 0.9507 (p) REVERT: A 95 LEU cc_start: 0.8943 (mt) cc_final: 0.8407 (mt) REVERT: A 98 GLN cc_start: 0.9415 (pt0) cc_final: 0.9026 (pp30) REVERT: A 152 ASN cc_start: 0.8260 (m-40) cc_final: 0.7614 (m110) REVERT: A 155 GLU cc_start: 0.7153 (pt0) cc_final: 0.6930 (pt0) REVERT: A 406 ASP cc_start: 0.9205 (m-30) cc_final: 0.8860 (m-30) REVERT: A 427 LYS cc_start: 0.9503 (pttm) cc_final: 0.9281 (pttm) REVERT: A 433 LEU cc_start: 0.9106 (mm) cc_final: 0.8873 (mm) REVERT: A 444 ARG cc_start: 0.9239 (ttt180) cc_final: 0.8797 (ttt90) REVERT: A 475 GLN cc_start: 0.8839 (mt0) cc_final: 0.8622 (tt0) REVERT: B 23 ASN cc_start: 0.9586 (m110) cc_final: 0.9368 (m110) REVERT: B 70 ASP cc_start: 0.8993 (m-30) cc_final: 0.8719 (m-30) REVERT: B 79 GLU cc_start: 0.9098 (tm-30) cc_final: 0.8846 (tm-30) REVERT: B 136 LYS cc_start: 0.9112 (pttm) cc_final: 0.8448 (mtpp) REVERT: B 427 LYS cc_start: 0.9657 (pttp) cc_final: 0.9362 (pttm) REVERT: B 442 ASN cc_start: 0.8721 (m-40) cc_final: 0.8349 (m110) REVERT: B 452 PHE cc_start: 0.8929 (p90) cc_final: 0.8701 (p90) REVERT: B 455 GLU cc_start: 0.9537 (mp0) cc_final: 0.8740 (mp0) REVERT: C 31 ARG cc_start: 0.9004 (ptp-110) cc_final: 0.8581 (ptp-110) REVERT: C 49 GLN cc_start: 0.9469 (tp40) cc_final: 0.9144 (tm-30) REVERT: C 54 LEU cc_start: 0.9599 (mp) cc_final: 0.9186 (mt) REVERT: C 57 GLN cc_start: 0.9039 (mt0) cc_final: 0.8564 (mt0) REVERT: C 79 GLU cc_start: 0.8653 (tp30) cc_final: 0.8203 (tp30) REVERT: C 83 GLN cc_start: 0.8537 (mt0) cc_final: 0.7871 (mt0) REVERT: C 154 TYR cc_start: 0.8042 (m-80) cc_final: 0.7580 (m-80) REVERT: C 172 TYR cc_start: 0.6702 (p90) cc_final: 0.5873 (p90) REVERT: C 276 ASP cc_start: 0.9043 (m-30) cc_final: 0.8799 (m-30) REVERT: C 423 GLN cc_start: 0.8426 (mt0) cc_final: 0.8154 (mt0) REVERT: D 12 LEU cc_start: 0.9228 (mt) cc_final: 0.8942 (pt) REVERT: D 62 ASN cc_start: 0.9257 (m110) cc_final: 0.8962 (m110) REVERT: D 84 GLN cc_start: 0.9603 (tp40) cc_final: 0.9276 (mt0) REVERT: D 88 ILE cc_start: 0.9166 (mm) cc_final: 0.8908 (mm) REVERT: D 98 GLN cc_start: 0.9429 (tp40) cc_final: 0.9205 (tp-100) REVERT: D 122 GLU cc_start: 0.8660 (tm-30) cc_final: 0.7925 (tm-30) REVERT: D 136 LYS cc_start: 0.7926 (pttm) cc_final: 0.7405 (ptpp) REVERT: D 139 ASP cc_start: 0.8968 (p0) cc_final: 0.8387 (p0) REVERT: D 221 ILE cc_start: 0.9020 (mt) cc_final: 0.8782 (mt) REVERT: D 225 MET cc_start: 0.8505 (ptp) cc_final: 0.8078 (ptm) REVERT: D 276 ASP cc_start: 0.9239 (m-30) cc_final: 0.8968 (m-30) REVERT: D 324 LYS cc_start: 0.9241 (mmtm) cc_final: 0.8747 (mmtm) REVERT: D 427 LYS cc_start: 0.9438 (pttm) cc_final: 0.9039 (pttp) REVERT: D 428 ASN cc_start: 0.9411 (m110) cc_final: 0.9067 (m110) REVERT: D 477 ASN cc_start: 0.8625 (m-40) cc_final: 0.8374 (m-40) REVERT: E 44 ASP cc_start: 0.7728 (t0) cc_final: 0.7429 (t0) REVERT: E 76 GLN cc_start: 0.8558 (tp40) cc_final: 0.7261 (tp40) REVERT: E 87 ASN cc_start: 0.9129 (m-40) cc_final: 0.8828 (m110) REVERT: E 148 GLN cc_start: 0.7863 (tt0) cc_final: 0.7538 (pm20) REVERT: E 149 VAL cc_start: 0.9407 (t) cc_final: 0.9154 (t) REVERT: E 152 ASN cc_start: 0.8877 (t0) cc_final: 0.8657 (t0) REVERT: E 155 GLU cc_start: 0.8573 (tm-30) cc_final: 0.8051 (tm-30) REVERT: E 225 MET cc_start: 0.7469 (ptm) cc_final: 0.7251 (ptm) REVERT: E 273 ASP cc_start: 0.8792 (t0) cc_final: 0.8474 (t70) REVERT: E 284 LYS cc_start: 0.9380 (mppt) cc_final: 0.8575 (tmtt) REVERT: E 439 ASN cc_start: 0.9120 (m-40) cc_final: 0.8808 (m-40) REVERT: E 462 ASN cc_start: 0.8974 (m-40) cc_final: 0.8692 (m-40) REVERT: F 39 ASN cc_start: 0.7735 (t0) cc_final: 0.7530 (t0) REVERT: F 44 ASP cc_start: 0.7576 (t0) cc_final: 0.7341 (t0) REVERT: F 66 ARG cc_start: 0.7433 (ttm-80) cc_final: 0.6678 (tpt170) REVERT: F 76 GLN cc_start: 0.9560 (tp40) cc_final: 0.9329 (tp-100) REVERT: F 120 GLN cc_start: 0.9433 (pt0) cc_final: 0.9224 (pp30) REVERT: F 223 GLU cc_start: 0.8429 (pp20) cc_final: 0.8057 (pp20) REVERT: F 354 TYR cc_start: 0.8679 (p90) cc_final: 0.7953 (p90) REVERT: F 427 LYS cc_start: 0.9561 (pptt) cc_final: 0.9155 (pptt) REVERT: G 52 ASN cc_start: 0.9367 (m-40) cc_final: 0.9158 (m-40) REVERT: G 57 GLN cc_start: 0.9052 (tp-100) cc_final: 0.8848 (tp-100) REVERT: G 69 ASN cc_start: 0.9321 (m110) cc_final: 0.8696 (t0) REVERT: G 72 ILE cc_start: 0.9554 (tp) cc_final: 0.9254 (tp) REVERT: G 76 GLN cc_start: 0.9369 (mm-40) cc_final: 0.9125 (mm110) REVERT: G 83 GLN cc_start: 0.9059 (tp40) cc_final: 0.8311 (mm110) REVERT: G 89 LEU cc_start: 0.9531 (mm) cc_final: 0.9044 (pp) REVERT: G 98 GLN cc_start: 0.9391 (tp40) cc_final: 0.8934 (tm-30) REVERT: G 136 LYS cc_start: 0.8730 (pttm) cc_final: 0.8043 (mttm) REVERT: G 144 THR cc_start: 0.7896 (m) cc_final: 0.7635 (p) REVERT: G 158 ASP cc_start: 0.8798 (m-30) cc_final: 0.8561 (m-30) REVERT: G 329 ASP cc_start: 0.9458 (p0) cc_final: 0.9239 (p0) REVERT: G 332 PHE cc_start: 0.8939 (p90) cc_final: 0.8492 (p90) REVERT: G 354 TYR cc_start: 0.7804 (p90) cc_final: 0.7209 (p90) REVERT: G 428 ASN cc_start: 0.8873 (m110) cc_final: 0.8157 (m110) REVERT: G 431 ASP cc_start: 0.8989 (m-30) cc_final: 0.8748 (m-30) REVERT: G 462 ASN cc_start: 0.9301 (m-40) cc_final: 0.8512 (t0) REVERT: G 484 LEU cc_start: 0.8652 (mm) cc_final: 0.8268 (mm) REVERT: H 30 GLN cc_start: 0.8483 (tm-30) cc_final: 0.8093 (tm-30) REVERT: H 31 ARG cc_start: 0.8918 (mtt180) cc_final: 0.8649 (ttm110) REVERT: H 69 ASN cc_start: 0.9200 (m110) cc_final: 0.8944 (m110) REVERT: H 79 GLU cc_start: 0.8855 (tp30) cc_final: 0.8464 (tp30) REVERT: H 87 ASN cc_start: 0.8541 (m-40) cc_final: 0.8251 (m-40) REVERT: H 109 ARG cc_start: 0.7834 (mpp80) cc_final: 0.7267 (mpp80) REVERT: H 113 GLN cc_start: 0.8352 (tp40) cc_final: 0.8131 (tp40) REVERT: H 155 GLU cc_start: 0.8048 (tm-30) cc_final: 0.7718 (tm-30) REVERT: H 281 ASN cc_start: 0.8951 (t0) cc_final: 0.8620 (t0) REVERT: H 332 PHE cc_start: 0.8766 (m-80) cc_final: 0.8344 (m-80) REVERT: H 427 LYS cc_start: 0.8938 (ptpp) cc_final: 0.8647 (ptpp) REVERT: H 428 ASN cc_start: 0.9458 (m-40) cc_final: 0.9248 (m-40) REVERT: H 473 LEU cc_start: 0.9348 (mm) cc_final: 0.9041 (pp) REVERT: I 79 GLU cc_start: 0.8494 (tp30) cc_final: 0.8284 (tp30) REVERT: I 139 ASP cc_start: 0.6753 (p0) cc_final: 0.6364 (p0) REVERT: I 142 PHE cc_start: 0.7759 (t80) cc_final: 0.7395 (t80) REVERT: I 158 ASP cc_start: 0.8884 (p0) cc_final: 0.8380 (p0) REVERT: I 176 SER cc_start: 0.8056 (m) cc_final: 0.7423 (t) REVERT: I 466 GLN cc_start: 0.8988 (mm-40) cc_final: 0.8456 (tp40) REVERT: J 25 LEU cc_start: 0.9152 (mt) cc_final: 0.8949 (mt) REVERT: J 26 ASN cc_start: 0.8938 (m110) cc_final: 0.8725 (m110) REVERT: J 52 ASN cc_start: 0.9353 (m110) cc_final: 0.9109 (m110) REVERT: J 57 GLN cc_start: 0.9284 (mt0) cc_final: 0.8649 (mt0) REVERT: J 58 ILE cc_start: 0.9353 (tp) cc_final: 0.9116 (tp) REVERT: J 69 ASN cc_start: 0.9053 (t0) cc_final: 0.8648 (t0) REVERT: J 89 LEU cc_start: 0.9454 (tp) cc_final: 0.9151 (tp) REVERT: J 128 ASP cc_start: 0.9305 (t0) cc_final: 0.9046 (m-30) REVERT: J 209 ASN cc_start: 0.9201 (m-40) cc_final: 0.8942 (m-40) REVERT: J 376 PHE cc_start: 0.8944 (m-10) cc_final: 0.8602 (m-10) REVERT: J 423 GLN cc_start: 0.8189 (mt0) cc_final: 0.7729 (mm-40) REVERT: J 442 ASN cc_start: 0.9300 (m110) cc_final: 0.9018 (m-40) REVERT: J 461 LYS cc_start: 0.9048 (ttpp) cc_final: 0.8678 (tttp) REVERT: K 58 ILE cc_start: 0.9756 (pt) cc_final: 0.9539 (pt) REVERT: K 62 ASN cc_start: 0.9075 (m-40) cc_final: 0.8845 (m110) REVERT: K 69 ASN cc_start: 0.9248 (m-40) cc_final: 0.8658 (t0) REVERT: K 84 GLN cc_start: 0.8905 (mm-40) cc_final: 0.8653 (mm110) REVERT: K 91 ARG cc_start: 0.9474 (tpt-90) cc_final: 0.8700 (mmm160) REVERT: K 98 GLN cc_start: 0.9640 (tp40) cc_final: 0.9303 (tp-100) REVERT: K 297 LEU cc_start: 0.8434 (mt) cc_final: 0.7991 (mt) REVERT: K 305 GLU cc_start: 0.8170 (mp0) cc_final: 0.7882 (mp0) REVERT: K 427 LYS cc_start: 0.9308 (pttm) cc_final: 0.9002 (ptpp) REVERT: K 431 ASP cc_start: 0.8938 (t70) cc_final: 0.8586 (t70) REVERT: K 466 GLN cc_start: 0.9172 (mm110) cc_final: 0.8868 (mm-40) REVERT: L 13 ASN cc_start: 0.8627 (m-40) cc_final: 0.7963 (p0) REVERT: L 24 ASP cc_start: 0.9014 (t0) cc_final: 0.8813 (t0) REVERT: L 59 SER cc_start: 0.9297 (m) cc_final: 0.9003 (p) REVERT: L 69 ASN cc_start: 0.9210 (m110) cc_final: 0.8928 (m-40) REVERT: L 79 GLU cc_start: 0.8626 (tp30) cc_final: 0.8375 (tp30) REVERT: L 84 GLN cc_start: 0.9545 (mm-40) cc_final: 0.8993 (mm-40) REVERT: L 87 ASN cc_start: 0.9379 (m110) cc_final: 0.9111 (m110) REVERT: L 88 ILE cc_start: 0.9272 (mm) cc_final: 0.9000 (mm) REVERT: L 198 THR cc_start: 0.7690 (t) cc_final: 0.6534 (p) REVERT: L 223 GLU cc_start: 0.9488 (mp0) cc_final: 0.9077 (mp0) REVERT: L 281 ASN cc_start: 0.8866 (t0) cc_final: 0.8566 (t0) REVERT: L 427 LYS cc_start: 0.9404 (pttm) cc_final: 0.9135 (pttp) REVERT: L 428 ASN cc_start: 0.9101 (m-40) cc_final: 0.8712 (m-40) REVERT: L 444 ARG cc_start: 0.9285 (ttt180) cc_final: 0.8963 (ttp80) REVERT: L 475 GLN cc_start: 0.8631 (tp40) cc_final: 0.8361 (tp40) REVERT: M 19 ASN cc_start: 0.9064 (m110) cc_final: 0.8854 (m110) REVERT: M 65 THR cc_start: 0.9446 (m) cc_final: 0.9151 (m) REVERT: M 72 ILE cc_start: 0.9585 (pt) cc_final: 0.9276 (pt) REVERT: M 76 GLN cc_start: 0.9319 (mm-40) cc_final: 0.8896 (mm-40) REVERT: M 91 ARG cc_start: 0.9609 (tpp80) cc_final: 0.9353 (mmm160) REVERT: M 95 LEU cc_start: 0.9558 (mt) cc_final: 0.9267 (mt) REVERT: M 98 GLN cc_start: 0.8389 (mt0) cc_final: 0.8149 (mp10) REVERT: M 114 LYS cc_start: 0.8146 (pttt) cc_final: 0.7733 (ptpp) REVERT: M 309 PHE cc_start: 0.9432 (m-80) cc_final: 0.8813 (m-80) REVERT: M 418 ASP cc_start: 0.8658 (m-30) cc_final: 0.8320 (m-30) REVERT: M 424 ASN cc_start: 0.9295 (t0) cc_final: 0.8907 (t0) REVERT: M 461 LYS cc_start: 0.9340 (tttt) cc_final: 0.8785 (ttmt) REVERT: M 481 GLN cc_start: 0.8187 (mt0) cc_final: 0.7800 (mt0) REVERT: N 21 SER cc_start: 0.9274 (m) cc_final: 0.8906 (p) REVERT: N 26 ASN cc_start: 0.9153 (m110) cc_final: 0.8871 (m110) REVERT: N 66 ARG cc_start: 0.9140 (mtp-110) cc_final: 0.8807 (mtp-110) REVERT: N 87 ASN cc_start: 0.9227 (m-40) cc_final: 0.8868 (m110) REVERT: N 155 GLU cc_start: 0.8188 (tm-30) cc_final: 0.7975 (tm-30) REVERT: N 158 ASP cc_start: 0.9106 (p0) cc_final: 0.8862 (p0) REVERT: N 225 MET cc_start: 0.8159 (ptp) cc_final: 0.7932 (ptm) REVERT: N 252 LEU cc_start: 0.8893 (mt) cc_final: 0.8530 (tt) REVERT: N 297 LEU cc_start: 0.9331 (mm) cc_final: 0.9098 (mm) REVERT: N 333 GLU cc_start: 0.9063 (tp30) cc_final: 0.8713 (tp30) REVERT: N 427 LYS cc_start: 0.9551 (pttm) cc_final: 0.9093 (pttp) REVERT: N 439 ASN cc_start: 0.8301 (m110) cc_final: 0.8077 (m-40) REVERT: N 446 ARG cc_start: 0.7674 (mtp180) cc_final: 0.7452 (mtp180) REVERT: O 26 ASN cc_start: 0.9468 (m-40) cc_final: 0.9228 (m110) REVERT: O 49 GLN cc_start: 0.9199 (tp40) cc_final: 0.8493 (tm-30) REVERT: O 76 GLN cc_start: 0.8571 (tp40) cc_final: 0.8196 (mm-40) REVERT: O 148 GLN cc_start: 0.8063 (tt0) cc_final: 0.7355 (pm20) REVERT: O 223 GLU cc_start: 0.9550 (mp0) cc_final: 0.9324 (mp0) REVERT: O 273 ASP cc_start: 0.8837 (m-30) cc_final: 0.8558 (t0) REVERT: O 392 ILE cc_start: 0.9433 (mm) cc_final: 0.9210 (tp) REVERT: O 438 GLU cc_start: 0.8766 (tp30) cc_final: 0.8285 (tm-30) REVERT: O 451 ASP cc_start: 0.8448 (t0) cc_final: 0.8089 (t70) REVERT: O 466 GLN cc_start: 0.8689 (mm110) cc_final: 0.8448 (mm110) REVERT: O 467 GLN cc_start: 0.9318 (tt0) cc_final: 0.9087 (mm-40) REVERT: P 84 GLN cc_start: 0.9074 (tp40) cc_final: 0.7744 (tp40) REVERT: P 98 GLN cc_start: 0.9537 (tp40) cc_final: 0.9325 (tp-100) REVERT: P 114 LYS cc_start: 0.9522 (ptpp) cc_final: 0.9142 (ptmm) REVERT: P 155 GLU cc_start: 0.8928 (tp30) cc_final: 0.8205 (tp30) REVERT: P 332 PHE cc_start: 0.8402 (m-10) cc_final: 0.8087 (m-10) REVERT: P 419 LEU cc_start: 0.8677 (mt) cc_final: 0.8316 (mt) REVERT: P 444 ARG cc_start: 0.9147 (ttp-110) cc_final: 0.8609 (ttp-110) REVERT: P 455 GLU cc_start: 0.8743 (tt0) cc_final: 0.8373 (tt0) REVERT: Q 26 ASN cc_start: 0.9269 (m-40) cc_final: 0.8835 (m110) REVERT: Q 44 ASP cc_start: 0.7979 (t0) cc_final: 0.7699 (t0) REVERT: Q 58 ILE cc_start: 0.9112 (tt) cc_final: 0.8826 (pt) REVERT: Q 62 ASN cc_start: 0.9452 (m-40) cc_final: 0.9158 (m110) REVERT: Q 76 GLN cc_start: 0.8872 (tp40) cc_final: 0.8090 (tp40) REVERT: Q 252 LEU cc_start: 0.9430 (mp) cc_final: 0.9216 (tp) REVERT: Q 297 LEU cc_start: 0.9011 (tp) cc_final: 0.8650 (tp) REVERT: Q 427 LYS cc_start: 0.9012 (ptpp) cc_final: 0.8715 (ptpp) REVERT: Q 451 ASP cc_start: 0.8293 (t0) cc_final: 0.8029 (t0) REVERT: Q 462 ASN cc_start: 0.8430 (t160) cc_final: 0.7850 (t160) REVERT: R 44 ASP cc_start: 0.8908 (t0) cc_final: 0.8668 (t0) REVERT: R 76 GLN cc_start: 0.8853 (tp40) cc_final: 0.8174 (tp-100) REVERT: R 125 ARG cc_start: 0.8319 (ttp80) cc_final: 0.7443 (ttp80) REVERT: R 126 ILE cc_start: 0.8215 (mt) cc_final: 0.7958 (mt) REVERT: R 152 ASN cc_start: 0.8527 (t0) cc_final: 0.8180 (t0) REVERT: R 223 GLU cc_start: 0.9319 (mp0) cc_final: 0.9081 (mp0) REVERT: R 255 ASP cc_start: 0.8671 (m-30) cc_final: 0.8437 (m-30) REVERT: R 290 SER cc_start: 0.8833 (m) cc_final: 0.8557 (t) REVERT: R 300 THR cc_start: 0.8915 (m) cc_final: 0.8648 (p) REVERT: R 305 GLU cc_start: 0.8649 (mm-30) cc_final: 0.8171 (mm-30) REVERT: S 31 ARG cc_start: 0.9084 (mtt180) cc_final: 0.8567 (mtt-85) REVERT: S 39 ASN cc_start: 0.8896 (t0) cc_final: 0.8548 (t0) REVERT: S 52 ASN cc_start: 0.9061 (m-40) cc_final: 0.8827 (m110) REVERT: S 76 GLN cc_start: 0.9597 (tp40) cc_final: 0.9092 (pp30) REVERT: S 92 ILE cc_start: 0.9331 (mm) cc_final: 0.9022 (mm) REVERT: S 152 ASN cc_start: 0.9021 (m110) cc_final: 0.8799 (m110) REVERT: S 225 MET cc_start: 0.8654 (tpp) cc_final: 0.7972 (tpp) REVERT: S 326 GLN cc_start: 0.9028 (pt0) cc_final: 0.8602 (pp30) REVERT: S 384 LYS cc_start: 0.8626 (tppt) cc_final: 0.8159 (tppt) REVERT: S 400 ASN cc_start: 0.9270 (m-40) cc_final: 0.9043 (m-40) REVERT: S 418 ASP cc_start: 0.8844 (m-30) cc_final: 0.8177 (m-30) REVERT: S 431 ASP cc_start: 0.9026 (t0) cc_final: 0.8644 (t0) REVERT: S 432 ASN cc_start: 0.9007 (t0) cc_final: 0.8733 (t0) REVERT: S 439 ASN cc_start: 0.8782 (m-40) cc_final: 0.8475 (m-40) REVERT: T 42 LYS cc_start: 0.8849 (ptpt) cc_final: 0.8458 (ptpt) REVERT: T 61 LEU cc_start: 0.9405 (mt) cc_final: 0.9095 (mt) REVERT: T 87 ASN cc_start: 0.8720 (m110) cc_final: 0.8415 (m110) REVERT: T 91 ARG cc_start: 0.9346 (tpm170) cc_final: 0.8622 (tpp-160) REVERT: T 120 GLN cc_start: 0.9224 (mt0) cc_final: 0.8913 (mp10) REVERT: T 152 ASN cc_start: 0.8067 (m110) cc_final: 0.7698 (m-40) REVERT: T 206 GLN cc_start: 0.7975 (tm-30) cc_final: 0.7236 (tm-30) REVERT: T 209 ASN cc_start: 0.9118 (m-40) cc_final: 0.8911 (m-40) REVERT: T 332 PHE cc_start: 0.9047 (m-10) cc_final: 0.8628 (m-80) REVERT: T 416 ARG cc_start: 0.9101 (mtp180) cc_final: 0.8205 (mmm-85) REVERT: T 424 ASN cc_start: 0.9524 (m110) cc_final: 0.9154 (m-40) REVERT: T 439 ASN cc_start: 0.8617 (m-40) cc_final: 0.7728 (m-40) REVERT: T 442 ASN cc_start: 0.9164 (t0) cc_final: 0.8824 (t0) REVERT: T 462 ASN cc_start: 0.8769 (m-40) cc_final: 0.7689 (m-40) REVERT: U 6 ASN cc_start: 0.7917 (p0) cc_final: 0.7666 (p0) REVERT: U 16 ARG cc_start: 0.3885 (ttt180) cc_final: 0.3353 (ttt180) REVERT: U 23 ASN cc_start: 0.9458 (m-40) cc_final: 0.9258 (m110) REVERT: U 52 ASN cc_start: 0.9576 (m-40) cc_final: 0.9348 (m110) REVERT: U 69 ASN cc_start: 0.9264 (m-40) cc_final: 0.8882 (m110) REVERT: U 90 GLN cc_start: 0.9467 (pt0) cc_final: 0.9112 (pt0) REVERT: U 155 GLU cc_start: 0.8913 (tp30) cc_final: 0.8573 (tp30) REVERT: U 255 ASP cc_start: 0.8824 (m-30) cc_final: 0.8605 (m-30) REVERT: U 384 LYS cc_start: 0.9313 (mmtt) cc_final: 0.9055 (mmtm) REVERT: U 424 ASN cc_start: 0.9324 (m-40) cc_final: 0.9038 (m110) REVERT: U 427 LYS cc_start: 0.9362 (pttm) cc_final: 0.9072 (pttm) REVERT: U 439 ASN cc_start: 0.8917 (m-40) cc_final: 0.7939 (m-40) REVERT: U 448 LYS cc_start: 0.8640 (mmmm) cc_final: 0.8292 (mmmm) REVERT: U 461 LYS cc_start: 0.9257 (ttpt) cc_final: 0.8914 (tmmt) REVERT: U 466 GLN cc_start: 0.8764 (mm110) cc_final: 0.8524 (mm110) REVERT: V 119 GLN cc_start: 0.9505 (mm-40) cc_final: 0.9253 (mm110) REVERT: V 132 PHE cc_start: 0.8876 (t80) cc_final: 0.8157 (t80) REVERT: V 154 TYR cc_start: 0.7742 (m-10) cc_final: 0.7492 (m-10) REVERT: V 240 PHE cc_start: 0.9035 (p90) cc_final: 0.8699 (p90) REVERT: V 252 LEU cc_start: 0.8108 (mp) cc_final: 0.7892 (mm) REVERT: V 254 PHE cc_start: 0.9445 (p90) cc_final: 0.9092 (p90) REVERT: V 309 PHE cc_start: 0.8923 (m-80) cc_final: 0.8475 (m-80) REVERT: V 324 LYS cc_start: 0.8910 (mppt) cc_final: 0.8570 (mmtp) REVERT: V 333 GLU cc_start: 0.8816 (mt-10) cc_final: 0.8378 (tp30) REVERT: V 442 ASN cc_start: 0.9303 (t0) cc_final: 0.9040 (t0) REVERT: V 455 GLU cc_start: 0.8771 (mp0) cc_final: 0.8500 (mp0) REVERT: V 472 ILE cc_start: 0.9341 (mm) cc_final: 0.9113 (mm) REVERT: V 475 GLN cc_start: 0.9105 (tp40) cc_final: 0.8814 (tp-100) REVERT: W 6 ASN cc_start: 0.8983 (p0) cc_final: 0.8708 (p0) REVERT: W 23 ASN cc_start: 0.9484 (m110) cc_final: 0.9246 (m110) REVERT: W 52 ASN cc_start: 0.9353 (m110) cc_final: 0.9141 (m110) REVERT: W 122 GLU cc_start: 0.9357 (tm-30) cc_final: 0.8947 (tm-30) REVERT: W 141 SER cc_start: 0.6973 (t) cc_final: 0.6625 (t) REVERT: W 142 PHE cc_start: 0.6694 (t80) cc_final: 0.5536 (t80) REVERT: W 219 LYS cc_start: 0.9530 (ptpt) cc_final: 0.9096 (ptpt) REVERT: W 276 ASP cc_start: 0.9316 (t0) cc_final: 0.9063 (p0) REVERT: W 358 ASN cc_start: 0.8480 (t0) cc_final: 0.8117 (t0) REVERT: W 428 ASN cc_start: 0.9384 (m110) cc_final: 0.9126 (m-40) REVERT: W 448 LYS cc_start: 0.8865 (mmmm) cc_final: 0.8344 (mmmm) REVERT: W 462 ASN cc_start: 0.8792 (m-40) cc_final: 0.8117 (m-40) REVERT: X 21 SER cc_start: 0.9445 (m) cc_final: 0.8943 (p) REVERT: X 23 ASN cc_start: 0.9248 (m110) cc_final: 0.8875 (m110) REVERT: X 30 GLN cc_start: 0.9014 (tm-30) cc_final: 0.8405 (tm-30) REVERT: X 31 ARG cc_start: 0.9122 (mtp85) cc_final: 0.8650 (mtp85) REVERT: X 91 ARG cc_start: 0.9410 (tpt-90) cc_final: 0.8866 (mmm160) REVERT: X 108 ASP cc_start: 0.7948 (m-30) cc_final: 0.7624 (m-30) REVERT: X 120 GLN cc_start: 0.8682 (tt0) cc_final: 0.8462 (pt0) REVERT: X 333 GLU cc_start: 0.8806 (tp30) cc_final: 0.8297 (tp30) REVERT: X 466 GLN cc_start: 0.9371 (mm110) cc_final: 0.8653 (tp40) REVERT: Y 44 ASP cc_start: 0.8329 (m-30) cc_final: 0.8026 (m-30) REVERT: Y 52 ASN cc_start: 0.9635 (m-40) cc_final: 0.9251 (m110) REVERT: Y 56 ASN cc_start: 0.9425 (m-40) cc_final: 0.9178 (m110) REVERT: Y 83 GLN cc_start: 0.9582 (tp40) cc_final: 0.9364 (tp40) REVERT: Y 86 THR cc_start: 0.9349 (t) cc_final: 0.9083 (t) REVERT: Y 128 ASP cc_start: 0.9175 (m-30) cc_final: 0.8900 (m-30) REVERT: Y 309 PHE cc_start: 0.9407 (m-80) cc_final: 0.8840 (m-80) REVERT: Y 354 TYR cc_start: 0.8710 (p90) cc_final: 0.7601 (p90) REVERT: Y 435 ASN cc_start: 0.8732 (m110) cc_final: 0.8358 (m110) REVERT: Y 445 SER cc_start: 0.9309 (m) cc_final: 0.9078 (p) REVERT: Y 446 ARG cc_start: 0.8984 (mtt90) cc_final: 0.8179 (mtt90) REVERT: Y 466 GLN cc_start: 0.8797 (OUTLIER) cc_final: 0.8338 (tp40) REVERT: Y 477 ASN cc_start: 0.9041 (m-40) cc_final: 0.8829 (m110) REVERT: Z 8 ASN cc_start: 0.8894 (p0) cc_final: 0.8612 (p0) REVERT: Z 44 ASP cc_start: 0.8542 (t0) cc_final: 0.8206 (t0) REVERT: Z 54 LEU cc_start: 0.9759 (mt) cc_final: 0.9552 (mt) REVERT: Z 79 GLU cc_start: 0.8856 (tp30) cc_final: 0.8610 (tt0) REVERT: Z 91 ARG cc_start: 0.9044 (mmm160) cc_final: 0.8835 (mmm160) REVERT: Z 119 GLN cc_start: 0.9532 (mm-40) cc_final: 0.9240 (mm110) REVERT: Z 273 ASP cc_start: 0.9348 (m-30) cc_final: 0.9067 (t0) REVERT: Z 284 LYS cc_start: 0.8768 (mmtm) cc_final: 0.8194 (mmmt) REVERT: Z 354 TYR cc_start: 0.9227 (p90) cc_final: 0.8763 (p90) REVERT: Z 446 ARG cc_start: 0.8777 (mtt90) cc_final: 0.8538 (mtt90) REVERT: Z 462 ASN cc_start: 0.9277 (m-40) cc_final: 0.8999 (m-40) REVERT: a 19 ASN cc_start: 0.9522 (m-40) cc_final: 0.9257 (m-40) REVERT: a 23 ASN cc_start: 0.9431 (m-40) cc_final: 0.9223 (m110) REVERT: a 37 ARG cc_start: 0.9025 (ptm160) cc_final: 0.8587 (ptm160) REVERT: a 44 ASP cc_start: 0.8955 (t0) cc_final: 0.8564 (t0) REVERT: a 49 GLN cc_start: 0.9491 (tp40) cc_final: 0.9019 (tm-30) REVERT: a 69 ASN cc_start: 0.9350 (m-40) cc_final: 0.8882 (m110) REVERT: a 76 GLN cc_start: 0.8884 (tp40) cc_final: 0.8486 (mm-40) REVERT: a 88 ILE cc_start: 0.9423 (mp) cc_final: 0.9104 (mm) REVERT: a 98 GLN cc_start: 0.9309 (tp-100) cc_final: 0.9093 (tp-100) REVERT: a 108 ASP cc_start: 0.8329 (m-30) cc_final: 0.7897 (m-30) REVERT: a 113 GLN cc_start: 0.9262 (tp40) cc_final: 0.8960 (tp40) REVERT: a 155 GLU cc_start: 0.9225 (tp30) cc_final: 0.8824 (tp30) REVERT: a 324 LYS cc_start: 0.9058 (mptt) cc_final: 0.8689 (mmtp) REVERT: a 444 ARG cc_start: 0.9604 (ttt180) cc_final: 0.9329 (ttm-80) REVERT: b 24 ASP cc_start: 0.9269 (m-30) cc_final: 0.9054 (m-30) REVERT: b 26 ASN cc_start: 0.9307 (m-40) cc_final: 0.9099 (m110) REVERT: b 31 ARG cc_start: 0.9092 (mtt180) cc_final: 0.8826 (mtp85) REVERT: b 42 LYS cc_start: 0.8624 (ptpp) cc_final: 0.8326 (ptpt) REVERT: b 58 ILE cc_start: 0.9311 (pt) cc_final: 0.9090 (pt) REVERT: b 66 ARG cc_start: 0.9172 (mmm160) cc_final: 0.8816 (mmm160) REVERT: b 76 GLN cc_start: 0.9282 (tp40) cc_final: 0.8807 (tp40) REVERT: b 114 LYS cc_start: 0.9615 (pttt) cc_final: 0.9407 (pttt) REVERT: b 128 ASP cc_start: 0.9317 (t0) cc_final: 0.9045 (t70) REVERT: b 136 LYS cc_start: 0.8452 (pttm) cc_final: 0.8169 (pttp) REVERT: b 137 LEU cc_start: 0.8854 (mt) cc_final: 0.8575 (mp) REVERT: b 219 LYS cc_start: 0.9596 (ptpp) cc_final: 0.9156 (ptpp) REVERT: b 224 LYS cc_start: 0.9507 (mmtt) cc_final: 0.9279 (mttt) REVERT: b 225 MET cc_start: 0.9039 (mmp) cc_final: 0.8682 (mmp) REVERT: b 254 PHE cc_start: 0.9529 (p90) cc_final: 0.9222 (p90) REVERT: b 273 ASP cc_start: 0.9123 (m-30) cc_final: 0.8675 (t0) REVERT: b 285 LEU cc_start: 0.9257 (mm) cc_final: 0.8980 (mm) REVERT: b 305 GLU cc_start: 0.8276 (pm20) cc_final: 0.7819 (pm20) REVERT: b 333 GLU cc_start: 0.8970 (pt0) cc_final: 0.8658 (pt0) REVERT: b 446 ARG cc_start: 0.8824 (mtp-110) cc_final: 0.8426 (mtp180) REVERT: b 461 LYS cc_start: 0.9201 (pptt) cc_final: 0.8926 (pptt) REVERT: b 475 GLN cc_start: 0.8285 (tp40) cc_final: 0.7963 (tp-100) REVERT: c 17 ASN cc_start: 0.9214 (m110) cc_final: 0.8923 (m-40) REVERT: c 23 ASN cc_start: 0.9160 (t160) cc_final: 0.8938 (t0) REVERT: c 42 LYS cc_start: 0.8974 (pttm) cc_final: 0.8413 (pttt) REVERT: c 44 ASP cc_start: 0.8542 (t0) cc_final: 0.8175 (t0) REVERT: c 69 ASN cc_start: 0.9333 (m-40) cc_final: 0.8915 (t0) REVERT: c 82 LEU cc_start: 0.9090 (mm) cc_final: 0.8720 (mm) REVERT: c 90 GLN cc_start: 0.8982 (pt0) cc_final: 0.8764 (pt0) REVERT: c 209 ASN cc_start: 0.9122 (m-40) cc_final: 0.8894 (m-40) REVERT: c 324 LYS cc_start: 0.9266 (mppt) cc_final: 0.8678 (mppt) REVERT: c 416 ARG cc_start: 0.9309 (mtp85) cc_final: 0.8555 (mtp85) REVERT: c 418 ASP cc_start: 0.9001 (t0) cc_final: 0.8608 (m-30) REVERT: c 423 GLN cc_start: 0.9219 (mt0) cc_final: 0.8871 (tt0) REVERT: d 31 ARG cc_start: 0.8940 (mtt180) cc_final: 0.8684 (mtm-85) REVERT: d 76 GLN cc_start: 0.9176 (tt0) cc_final: 0.8869 (tt0) REVERT: d 91 ARG cc_start: 0.9399 (tpp80) cc_final: 0.8839 (tpp80) REVERT: d 119 GLN cc_start: 0.9345 (mm-40) cc_final: 0.8790 (mm-40) REVERT: d 122 GLU cc_start: 0.8830 (tp30) cc_final: 0.8371 (tp30) REVERT: d 136 LYS cc_start: 0.8929 (pttm) cc_final: 0.8535 (ptmt) REVERT: d 139 ASP cc_start: 0.6537 (p0) cc_final: 0.6115 (p0) REVERT: d 155 GLU cc_start: 0.8089 (tm-30) cc_final: 0.7098 (tm-30) REVERT: d 284 LYS cc_start: 0.9687 (mttm) cc_final: 0.9440 (mmtm) REVERT: d 436 ILE cc_start: 0.9406 (tp) cc_final: 0.9204 (tp) REVERT: d 462 ASN cc_start: 0.9062 (m110) cc_final: 0.8766 (m110) REVERT: d 466 GLN cc_start: 0.9342 (pp30) cc_final: 0.9119 (pp30) REVERT: d 473 LEU cc_start: 0.9012 (mt) cc_final: 0.8773 (mt) REVERT: e 79 GLU cc_start: 0.7980 (tp30) cc_final: 0.7434 (tp30) REVERT: e 83 GLN cc_start: 0.9316 (mt0) cc_final: 0.9033 (mt0) REVERT: e 91 ARG cc_start: 0.9529 (tpp-160) cc_final: 0.9141 (mmm160) REVERT: e 95 LEU cc_start: 0.9651 (pp) cc_final: 0.9433 (pp) REVERT: e 98 GLN cc_start: 0.9079 (tm-30) cc_final: 0.8719 (tm-30) REVERT: e 129 THR cc_start: 0.8907 (m) cc_final: 0.8694 (m) REVERT: e 208 LYS cc_start: 0.9214 (mmtt) cc_final: 0.8991 (mmmm) REVERT: e 231 ASN cc_start: 0.8618 (m110) cc_final: 0.8288 (p0) REVERT: e 418 ASP cc_start: 0.8920 (m-30) cc_final: 0.8488 (m-30) REVERT: e 431 ASP cc_start: 0.8921 (t0) cc_final: 0.8651 (t0) REVERT: e 461 LYS cc_start: 0.9228 (tttt) cc_final: 0.8738 (tttp) REVERT: e 463 GLN cc_start: 0.8959 (tm-30) cc_final: 0.8584 (tm-30) REVERT: f 43 ASP cc_start: 0.8903 (m-30) cc_final: 0.8143 (p0) REVERT: f 76 GLN cc_start: 0.8945 (tp40) cc_final: 0.8655 (tp40) REVERT: f 88 ILE cc_start: 0.9164 (mm) cc_final: 0.8928 (mm) REVERT: f 139 ASP cc_start: 0.7520 (p0) cc_final: 0.7282 (p0) REVERT: f 154 TYR cc_start: 0.8304 (m-10) cc_final: 0.8048 (m-10) REVERT: f 161 LEU cc_start: 0.8863 (tt) cc_final: 0.8309 (tt) REVERT: f 209 ASN cc_start: 0.9122 (m-40) cc_final: 0.8896 (m-40) REVERT: f 224 LYS cc_start: 0.9061 (mtmt) cc_final: 0.8791 (mtmt) REVERT: g 17 ASN cc_start: 0.9109 (t0) cc_final: 0.8890 (t0) REVERT: g 77 THR cc_start: 0.8642 (p) cc_final: 0.8337 (p) REVERT: g 79 GLU cc_start: 0.8963 (tp30) cc_final: 0.8353 (tp30) REVERT: g 84 GLN cc_start: 0.9214 (mm-40) cc_final: 0.8718 (tp40) REVERT: g 152 ASN cc_start: 0.8817 (m-40) cc_final: 0.8603 (m-40) REVERT: g 154 TYR cc_start: 0.8105 (m-80) cc_final: 0.7823 (m-80) REVERT: g 209 ASN cc_start: 0.8665 (m-40) cc_final: 0.8332 (m-40) REVERT: g 308 LYS cc_start: 0.9110 (ttpp) cc_final: 0.8858 (tptp) REVERT: g 354 TYR cc_start: 0.8437 (p90) cc_final: 0.8077 (p90) REVERT: g 384 LYS cc_start: 0.8805 (tttp) cc_final: 0.8427 (tptp) REVERT: g 442 ASN cc_start: 0.8758 (t0) cc_final: 0.8355 (t0) REVERT: g 475 GLN cc_start: 0.9531 (tp-100) cc_final: 0.8986 (tp-100) outliers start: 8 outliers final: 2 residues processed: 3160 average time/residue: 0.9195 time to fit residues: 5102.2913 Evaluate side-chains 2516 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2513 time to evaluate : 8.170 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1584 random chunks: chunk 1275 optimal weight: 20.0000 chunk 869 optimal weight: 6.9990 chunk 22 optimal weight: 0.9980 chunk 1140 optimal weight: 5.9990 chunk 631 optimal weight: 5.9990 chunk 1306 optimal weight: 4.9990 chunk 1058 optimal weight: 6.9990 chunk 1 optimal weight: 8.9990 chunk 781 optimal weight: 5.9990 chunk 1374 optimal weight: 10.0000 chunk 386 optimal weight: 9.9990 overall best weight: 4.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 84 GLN ** A 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 462 ASN ** B 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN ** C 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 358 ASN ** C 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 87 ASN ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN ** D 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 98 GLN ** E 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 358 ASN F 30 GLN ** F 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 277 GLN F 281 ASN ** F 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 432 ASN ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 ASN ** G 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 439 ASN G 442 ASN H 6 ASN H 26 ASN ** H 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 119 GLN ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 261 ASN ** H 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 84 GLN J 173 GLN ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 358 ASN ** J 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 432 ASN ** K 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 19 ASN ** L 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 432 ASN ** M 442 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 87 ASN ** N 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 84 GLN ** O 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 52 ASN ** P 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 383 GLN P 428 ASN P 432 ASN P 439 ASN P 462 ASN ** Q 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 326 GLN ** Q 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 462 ASN ** R 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 26 ASN T 76 GLN ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 478 GLN ** T 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 200 ASN U 209 ASN ** U 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 475 GLN V 23 ASN V 26 ASN ** V 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 57 GLN V 90 GLN ** V 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 428 ASN ** V 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 466 GLN ** W 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 113 GLN ** W 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 415 GLN ** W 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 326 GLN Y 13 ASN ** Y 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 56 ASN Y 57 GLN ** Y 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 415 GLN Z 17 ASN Z 69 ASN ** Z 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 439 ASN Z 478 GLN ** a 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 104 ASN ** a 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 49 GLN ** b 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 439 ASN c 23 ASN ** c 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 415 GLN c 439 ASN ** d 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 56 ASN ** e 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 281 ASN ** e 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 120 GLN ** f 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 432 ASN ** f 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 277 GLN g 281 ASN ** g 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7977 moved from start: 0.4682 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.075 113949 Z= 0.274 Angle : 0.683 11.095 154968 Z= 0.377 Chirality : 0.044 0.261 19437 Planarity : 0.004 0.065 20823 Dihedral : 5.277 30.830 16764 Min Nonbonded Distance : 1.977 Molprobity Statistics. All-atom Clashscore : 25.93 Ramachandran Plot: Outliers : 0.25 % Allowed : 10.30 % Favored : 89.44 % Rotamer: Outliers : 0.28 % Allowed : 2.53 % Favored : 97.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -0.86 (0.07), residues: 15939 helix: 1.87 (0.06), residues: 6936 sheet: -2.04 (0.11), residues: 2061 loop : -2.81 (0.06), residues: 6942 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.029 0.002 PHE V 376 TYR 0.034 0.003 TYR V 172 ARG 0.011 0.001 ARG G 135 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3170 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 3163 time to evaluate : 9.245 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 36 TYR cc_start: 0.8557 (m-10) cc_final: 0.8126 (m-80) REVERT: A 43 ASP cc_start: 0.8918 (m-30) cc_final: 0.7643 (p0) REVERT: A 50 ILE cc_start: 0.9540 (mm) cc_final: 0.9337 (tp) REVERT: A 62 ASN cc_start: 0.9313 (m110) cc_final: 0.9046 (m110) REVERT: A 65 THR cc_start: 0.9736 (p) cc_final: 0.9517 (p) REVERT: A 406 ASP cc_start: 0.9150 (m-30) cc_final: 0.8827 (m-30) REVERT: A 423 GLN cc_start: 0.8936 (mt0) cc_final: 0.8236 (mm-40) REVERT: A 427 LYS cc_start: 0.9487 (pttm) cc_final: 0.9265 (pttm) REVERT: A 444 ARG cc_start: 0.9234 (ttt180) cc_final: 0.8966 (ttt-90) REVERT: B 70 ASP cc_start: 0.9084 (m-30) cc_final: 0.8803 (m-30) REVERT: B 79 GLU cc_start: 0.9050 (tm-30) cc_final: 0.8803 (tm-30) REVERT: B 136 LYS cc_start: 0.9101 (pttm) cc_final: 0.8552 (ptmt) REVERT: B 155 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8210 (mm-30) REVERT: B 209 ASN cc_start: 0.9264 (m-40) cc_final: 0.9046 (m-40) REVERT: B 439 ASN cc_start: 0.8520 (t160) cc_final: 0.8294 (t0) REVERT: B 455 GLU cc_start: 0.9542 (mp0) cc_final: 0.8743 (mp0) REVERT: C 30 GLN cc_start: 0.8929 (tp-100) cc_final: 0.8585 (tm-30) REVERT: C 31 ARG cc_start: 0.9057 (ptp-110) cc_final: 0.8483 (ptp-110) REVERT: C 49 GLN cc_start: 0.9430 (tp40) cc_final: 0.9088 (tm-30) REVERT: C 54 LEU cc_start: 0.9583 (mp) cc_final: 0.9172 (mt) REVERT: C 57 GLN cc_start: 0.9063 (mt0) cc_final: 0.8598 (mt0) REVERT: C 87 ASN cc_start: 0.9555 (m110) cc_final: 0.8888 (m110) REVERT: C 109 ARG cc_start: 0.7359 (mpp80) cc_final: 0.6986 (mpp80) REVERT: C 154 TYR cc_start: 0.7997 (m-80) cc_final: 0.7564 (m-80) REVERT: C 172 TYR cc_start: 0.6745 (p90) cc_final: 0.5961 (p90) REVERT: C 276 ASP cc_start: 0.9131 (m-30) cc_final: 0.8910 (m-30) REVERT: C 404 VAL cc_start: 0.9270 (t) cc_final: 0.8305 (t) REVERT: D 12 LEU cc_start: 0.9196 (mt) cc_final: 0.8966 (pt) REVERT: D 62 ASN cc_start: 0.9239 (m110) cc_final: 0.8921 (m110) REVERT: D 83 GLN cc_start: 0.8915 (tp40) cc_final: 0.8620 (tm-30) REVERT: D 84 GLN cc_start: 0.9611 (tp40) cc_final: 0.9189 (mt0) REVERT: D 88 ILE cc_start: 0.9156 (mm) cc_final: 0.8853 (mm) REVERT: D 98 GLN cc_start: 0.9440 (tp40) cc_final: 0.9213 (tp-100) REVERT: D 122 GLU cc_start: 0.8701 (tm-30) cc_final: 0.7976 (tm-30) REVERT: D 125 ARG cc_start: 0.8790 (ttp80) cc_final: 0.8338 (tmm-80) REVERT: D 126 ILE cc_start: 0.8678 (mt) cc_final: 0.8472 (mt) REVERT: D 132 PHE cc_start: 0.9042 (t80) cc_final: 0.8828 (t80) REVERT: D 136 LYS cc_start: 0.8049 (pttm) cc_final: 0.7533 (ptpp) REVERT: D 139 ASP cc_start: 0.8889 (p0) cc_final: 0.8395 (p0) REVERT: D 221 ILE cc_start: 0.9014 (mt) cc_final: 0.8793 (mt) REVERT: D 225 MET cc_start: 0.8537 (ptt) cc_final: 0.8242 (ptm) REVERT: D 255 ASP cc_start: 0.8959 (p0) cc_final: 0.8424 (m-30) REVERT: D 276 ASP cc_start: 0.9260 (m-30) cc_final: 0.8999 (m-30) REVERT: D 333 GLU cc_start: 0.9205 (tp30) cc_final: 0.8590 (pt0) REVERT: D 427 LYS cc_start: 0.9431 (pttm) cc_final: 0.9049 (pttp) REVERT: D 428 ASN cc_start: 0.9307 (m110) cc_final: 0.9091 (m110) REVERT: D 477 ASN cc_start: 0.8516 (m-40) cc_final: 0.7813 (m-40) REVERT: E 19 ASN cc_start: 0.9411 (m110) cc_final: 0.9124 (m110) REVERT: E 44 ASP cc_start: 0.7696 (t0) cc_final: 0.7303 (t0) REVERT: E 52 ASN cc_start: 0.9527 (m110) cc_final: 0.9322 (m110) REVERT: E 76 GLN cc_start: 0.8563 (tp40) cc_final: 0.7507 (tp40) REVERT: E 87 ASN cc_start: 0.9130 (m-40) cc_final: 0.8822 (m110) REVERT: E 122 GLU cc_start: 0.9319 (tm-30) cc_final: 0.8817 (tm-30) REVERT: E 148 GLN cc_start: 0.7780 (tt0) cc_final: 0.7546 (pm20) REVERT: E 149 VAL cc_start: 0.9408 (t) cc_final: 0.9128 (t) REVERT: E 152 ASN cc_start: 0.8949 (t0) cc_final: 0.8723 (t0) REVERT: E 155 GLU cc_start: 0.8475 (tm-30) cc_final: 0.7936 (tm-30) REVERT: E 273 ASP cc_start: 0.8774 (t0) cc_final: 0.8479 (t70) REVERT: E 284 LYS cc_start: 0.9411 (mppt) cc_final: 0.8675 (tmtt) REVERT: E 427 LYS cc_start: 0.9277 (pttp) cc_final: 0.8864 (pttm) REVERT: E 439 ASN cc_start: 0.9040 (m-40) cc_final: 0.8718 (m-40) REVERT: E 462 ASN cc_start: 0.8959 (m-40) cc_final: 0.8676 (m-40) REVERT: F 66 ARG cc_start: 0.7371 (ttm-80) cc_final: 0.6599 (tpt170) REVERT: F 76 GLN cc_start: 0.9610 (tp40) cc_final: 0.9279 (tp40) REVERT: F 219 LYS cc_start: 0.9385 (ttmt) cc_final: 0.9075 (mttm) REVERT: F 223 GLU cc_start: 0.8408 (pp20) cc_final: 0.8056 (pp20) REVERT: F 281 ASN cc_start: 0.9489 (t160) cc_final: 0.9229 (t0) REVERT: F 354 TYR cc_start: 0.8611 (p90) cc_final: 0.8060 (p90) REVERT: F 427 LYS cc_start: 0.9510 (pptt) cc_final: 0.9156 (pptt) REVERT: F 446 ARG cc_start: 0.8960 (mtp-110) cc_final: 0.8708 (mtp-110) REVERT: G 38 ILE cc_start: 0.7878 (pt) cc_final: 0.7588 (pt) REVERT: G 57 GLN cc_start: 0.9047 (tp-100) cc_final: 0.8592 (tp-100) REVERT: G 61 LEU cc_start: 0.9698 (mt) cc_final: 0.9392 (mt) REVERT: G 69 ASN cc_start: 0.9324 (m110) cc_final: 0.8667 (t0) REVERT: G 72 ILE cc_start: 0.9567 (tp) cc_final: 0.9267 (tp) REVERT: G 76 GLN cc_start: 0.9391 (mm-40) cc_final: 0.9108 (mm110) REVERT: G 83 GLN cc_start: 0.9018 (tp40) cc_final: 0.8356 (mm110) REVERT: G 98 GLN cc_start: 0.9382 (tp40) cc_final: 0.8992 (tm-30) REVERT: G 136 LYS cc_start: 0.8625 (pttm) cc_final: 0.8031 (mttt) REVERT: G 144 THR cc_start: 0.7971 (m) cc_final: 0.7768 (p) REVERT: G 158 ASP cc_start: 0.8844 (m-30) cc_final: 0.8613 (m-30) REVERT: G 223 GLU cc_start: 0.9531 (tp30) cc_final: 0.9258 (tp30) REVERT: G 332 PHE cc_start: 0.8961 (p90) cc_final: 0.8428 (p90) REVERT: G 354 TYR cc_start: 0.7885 (p90) cc_final: 0.7244 (p90) REVERT: G 363 TYR cc_start: 0.7324 (t80) cc_final: 0.7036 (t80) REVERT: G 412 ILE cc_start: 0.9570 (mm) cc_final: 0.9303 (tp) REVERT: G 428 ASN cc_start: 0.8871 (m110) cc_final: 0.8150 (m110) REVERT: G 431 ASP cc_start: 0.8964 (m-30) cc_final: 0.8750 (m-30) REVERT: G 442 ASN cc_start: 0.8233 (m110) cc_final: 0.7815 (m110) REVERT: G 462 ASN cc_start: 0.9298 (m-40) cc_final: 0.8492 (t0) REVERT: G 484 LEU cc_start: 0.8577 (mm) cc_final: 0.8295 (mm) REVERT: H 30 GLN cc_start: 0.8691 (tm-30) cc_final: 0.8225 (tm-30) REVERT: H 31 ARG cc_start: 0.8944 (mtt180) cc_final: 0.8674 (ttm110) REVERT: H 65 THR cc_start: 0.9428 (m) cc_final: 0.9193 (m) REVERT: H 69 ASN cc_start: 0.9042 (m110) cc_final: 0.8616 (t0) REVERT: H 79 GLU cc_start: 0.8872 (tp30) cc_final: 0.8494 (tp30) REVERT: H 87 ASN cc_start: 0.8575 (m-40) cc_final: 0.8190 (m110) REVERT: H 113 GLN cc_start: 0.8340 (tp40) cc_final: 0.8117 (tp40) REVERT: H 126 ILE cc_start: 0.9096 (mt) cc_final: 0.8787 (mt) REVERT: H 154 TYR cc_start: 0.7731 (m-80) cc_final: 0.7370 (m-80) REVERT: H 261 ASN cc_start: 0.8534 (m110) cc_final: 0.8334 (m-40) REVERT: H 281 ASN cc_start: 0.8986 (t0) cc_final: 0.8642 (t0) REVERT: H 298 THR cc_start: 0.9537 (m) cc_final: 0.9326 (t) REVERT: H 332 PHE cc_start: 0.8775 (m-80) cc_final: 0.8378 (m-80) REVERT: H 427 LYS cc_start: 0.8874 (ptpp) cc_final: 0.8625 (ptpp) REVERT: I 52 ASN cc_start: 0.9684 (m110) cc_final: 0.9476 (m110) REVERT: I 139 ASP cc_start: 0.6626 (p0) cc_final: 0.6247 (p0) REVERT: I 142 PHE cc_start: 0.7774 (t80) cc_final: 0.7448 (t80) REVERT: I 158 ASP cc_start: 0.8852 (p0) cc_final: 0.8315 (p0) REVERT: I 219 LYS cc_start: 0.9703 (mtmt) cc_final: 0.9401 (mtmm) REVERT: I 223 GLU cc_start: 0.9657 (mp0) cc_final: 0.9247 (mp0) REVERT: I 233 SER cc_start: 0.8702 (t) cc_final: 0.8291 (p) REVERT: I 354 TYR cc_start: 0.8476 (p90) cc_final: 0.8264 (p90) REVERT: I 461 LYS cc_start: 0.9196 (tttt) cc_final: 0.8629 (tttp) REVERT: I 466 GLN cc_start: 0.9040 (mm-40) cc_final: 0.8601 (tp40) REVERT: J 52 ASN cc_start: 0.9336 (m110) cc_final: 0.9100 (m110) REVERT: J 69 ASN cc_start: 0.9032 (t0) cc_final: 0.8592 (t0) REVERT: J 125 ARG cc_start: 0.9269 (ptm-80) cc_final: 0.8933 (ttp80) REVERT: J 128 ASP cc_start: 0.9319 (t0) cc_final: 0.9049 (m-30) REVERT: J 154 TYR cc_start: 0.9027 (m-80) cc_final: 0.7886 (m-80) REVERT: J 209 ASN cc_start: 0.9221 (m-40) cc_final: 0.8854 (m-40) REVERT: J 423 GLN cc_start: 0.8233 (mt0) cc_final: 0.7889 (mm-40) REVERT: J 442 ASN cc_start: 0.9275 (m110) cc_final: 0.9067 (m-40) REVERT: J 472 ILE cc_start: 0.9610 (mm) cc_final: 0.9398 (mm) REVERT: K 58 ILE cc_start: 0.9753 (pt) cc_final: 0.9528 (pt) REVERT: K 62 ASN cc_start: 0.9071 (m-40) cc_final: 0.8837 (m110) REVERT: K 69 ASN cc_start: 0.9259 (m-40) cc_final: 0.9050 (t0) REVERT: K 91 ARG cc_start: 0.9464 (tpt-90) cc_final: 0.8751 (mmm160) REVERT: K 237 ARG cc_start: 0.8949 (ttm110) cc_final: 0.7745 (ttm170) REVERT: K 284 LYS cc_start: 0.9314 (pttm) cc_final: 0.9045 (pttm) REVERT: K 297 LEU cc_start: 0.8417 (mt) cc_final: 0.7994 (mt) REVERT: K 354 TYR cc_start: 0.7961 (p90) cc_final: 0.7517 (p90) REVERT: K 427 LYS cc_start: 0.9322 (pttm) cc_final: 0.9054 (ptpt) REVERT: K 464 VAL cc_start: 0.9076 (t) cc_final: 0.8862 (t) REVERT: K 466 GLN cc_start: 0.9138 (mm110) cc_final: 0.8831 (mm-40) REVERT: L 13 ASN cc_start: 0.8565 (m-40) cc_final: 0.7908 (p0) REVERT: L 24 ASP cc_start: 0.8986 (t0) cc_final: 0.8785 (t0) REVERT: L 59 SER cc_start: 0.9170 (m) cc_final: 0.8892 (p) REVERT: L 69 ASN cc_start: 0.9243 (m110) cc_final: 0.8945 (m110) REVERT: L 79 GLU cc_start: 0.8698 (tp30) cc_final: 0.8388 (tp30) REVERT: L 86 THR cc_start: 0.9261 (p) cc_final: 0.9028 (p) REVERT: L 87 ASN cc_start: 0.9287 (m110) cc_final: 0.9065 (m110) REVERT: L 90 GLN cc_start: 0.9070 (pt0) cc_final: 0.8543 (pm20) REVERT: L 223 GLU cc_start: 0.9556 (mp0) cc_final: 0.9079 (mp0) REVERT: L 273 ASP cc_start: 0.8884 (t0) cc_final: 0.8668 (t0) REVERT: L 281 ASN cc_start: 0.8837 (t0) cc_final: 0.8473 (t0) REVERT: L 427 LYS cc_start: 0.9438 (pttm) cc_final: 0.9170 (pttp) REVERT: L 444 ARG cc_start: 0.9258 (ttt180) cc_final: 0.8949 (ttp80) REVERT: L 475 GLN cc_start: 0.8673 (tp40) cc_final: 0.8340 (tp40) REVERT: M 19 ASN cc_start: 0.9014 (m110) cc_final: 0.8800 (m110) REVERT: M 44 ASP cc_start: 0.8281 (m-30) cc_final: 0.8045 (m-30) REVERT: M 57 GLN cc_start: 0.9580 (tp-100) cc_final: 0.9296 (tp-100) REVERT: M 61 LEU cc_start: 0.9615 (mt) cc_final: 0.9258 (mt) REVERT: M 76 GLN cc_start: 0.9283 (mm-40) cc_final: 0.8905 (mm-40) REVERT: M 91 ARG cc_start: 0.9598 (tpp80) cc_final: 0.9366 (mmm160) REVERT: M 114 LYS cc_start: 0.8205 (pttt) cc_final: 0.7942 (ptmm) REVERT: M 122 GLU cc_start: 0.9017 (mp0) cc_final: 0.8503 (mp0) REVERT: M 254 PHE cc_start: 0.9444 (p90) cc_final: 0.9123 (p90) REVERT: M 309 PHE cc_start: 0.9440 (m-80) cc_final: 0.9083 (m-80) REVERT: M 418 ASP cc_start: 0.8581 (m-30) cc_final: 0.8263 (m-30) REVERT: M 424 ASN cc_start: 0.9295 (t0) cc_final: 0.8919 (t0) REVERT: M 444 ARG cc_start: 0.9414 (ttp-110) cc_final: 0.9096 (ttp80) REVERT: M 459 LEU cc_start: 0.8285 (pp) cc_final: 0.7376 (pp) REVERT: M 460 SER cc_start: 0.8977 (p) cc_final: 0.8434 (p) REVERT: M 461 LYS cc_start: 0.9287 (tttt) cc_final: 0.8729 (ttmt) REVERT: M 463 GLN cc_start: 0.8902 (mp-120) cc_final: 0.8052 (mp10) REVERT: M 481 GLN cc_start: 0.8273 (mt0) cc_final: 0.7861 (mt0) REVERT: N 21 SER cc_start: 0.9273 (m) cc_final: 0.8929 (p) REVERT: N 26 ASN cc_start: 0.9139 (m110) cc_final: 0.8875 (m110) REVERT: N 33 THR cc_start: 0.8864 (m) cc_final: 0.8661 (t) REVERT: N 66 ARG cc_start: 0.9119 (mtp-110) cc_final: 0.8776 (mtp-110) REVERT: N 87 ASN cc_start: 0.9229 (m110) cc_final: 0.8898 (m110) REVERT: N 158 ASP cc_start: 0.9131 (p0) cc_final: 0.8836 (p0) REVERT: N 225 MET cc_start: 0.8071 (ptp) cc_final: 0.7861 (ptm) REVERT: N 252 LEU cc_start: 0.8912 (mt) cc_final: 0.8591 (tt) REVERT: N 297 LEU cc_start: 0.9367 (mm) cc_final: 0.9117 (mm) REVERT: N 333 GLU cc_start: 0.9070 (tp30) cc_final: 0.8750 (tp30) REVERT: N 427 LYS cc_start: 0.9576 (pttm) cc_final: 0.9260 (pttp) REVERT: N 459 LEU cc_start: 0.9498 (pp) cc_final: 0.9267 (pp) REVERT: O 17 ASN cc_start: 0.8667 (t0) cc_final: 0.8434 (t0) REVERT: O 26 ASN cc_start: 0.9503 (m-40) cc_final: 0.9232 (m-40) REVERT: O 36 TYR cc_start: 0.8706 (m-80) cc_final: 0.8393 (m-80) REVERT: O 49 GLN cc_start: 0.9225 (tp40) cc_final: 0.8492 (tm-30) REVERT: O 76 GLN cc_start: 0.8515 (tp40) cc_final: 0.8307 (mm-40) REVERT: O 108 ASP cc_start: 0.8310 (m-30) cc_final: 0.8065 (m-30) REVERT: O 148 GLN cc_start: 0.7934 (tt0) cc_final: 0.7221 (pm20) REVERT: O 223 GLU cc_start: 0.9504 (mp0) cc_final: 0.9288 (mp0) REVERT: O 324 LYS cc_start: 0.8533 (ptpt) cc_final: 0.8300 (ptpp) REVERT: O 354 TYR cc_start: 0.8807 (p90) cc_final: 0.8076 (p90) REVERT: O 392 ILE cc_start: 0.9378 (mm) cc_final: 0.9174 (tp) REVERT: O 431 ASP cc_start: 0.9025 (t0) cc_final: 0.8691 (t0) REVERT: O 433 LEU cc_start: 0.9719 (mm) cc_final: 0.9493 (mm) REVERT: O 438 GLU cc_start: 0.8750 (tp30) cc_final: 0.8242 (tm-30) REVERT: O 451 ASP cc_start: 0.8493 (t0) cc_final: 0.8088 (t0) REVERT: O 467 GLN cc_start: 0.9325 (tt0) cc_final: 0.9087 (mm110) REVERT: P 84 GLN cc_start: 0.9020 (tp40) cc_final: 0.7858 (tp40) REVERT: P 91 ARG cc_start: 0.9436 (tpp80) cc_final: 0.9156 (tpp80) REVERT: P 114 LYS cc_start: 0.9457 (ptpp) cc_final: 0.9090 (ptmm) REVERT: P 155 GLU cc_start: 0.8995 (tp30) cc_final: 0.8359 (tp30) REVERT: P 225 MET cc_start: 0.9516 (mtp) cc_final: 0.8960 (mtm) REVERT: P 272 GLN cc_start: 0.9024 (pm20) cc_final: 0.8727 (pm20) REVERT: P 419 LEU cc_start: 0.8653 (mt) cc_final: 0.8321 (mt) REVERT: P 444 ARG cc_start: 0.9206 (ttp-110) cc_final: 0.8712 (ttp-110) REVERT: P 455 GLU cc_start: 0.8711 (tt0) cc_final: 0.8441 (tt0) REVERT: P 467 GLN cc_start: 0.8595 (tm-30) cc_final: 0.8322 (tm-30) REVERT: Q 44 ASP cc_start: 0.8051 (t0) cc_final: 0.7772 (t0) REVERT: Q 62 ASN cc_start: 0.9467 (m-40) cc_final: 0.9158 (m110) REVERT: Q 76 GLN cc_start: 0.8828 (tp40) cc_final: 0.8101 (tp40) REVERT: Q 101 ASN cc_start: 0.7553 (m110) cc_final: 0.7352 (m110) REVERT: Q 297 LEU cc_start: 0.9020 (tp) cc_final: 0.8678 (tp) REVERT: Q 391 ASP cc_start: 0.9092 (t0) cc_final: 0.8885 (t0) REVERT: Q 451 ASP cc_start: 0.8287 (t0) cc_final: 0.7993 (t0) REVERT: Q 462 ASN cc_start: 0.8259 (t160) cc_final: 0.7691 (t0) REVERT: R 84 GLN cc_start: 0.9217 (tp40) cc_final: 0.8883 (tp-100) REVERT: R 152 ASN cc_start: 0.8518 (t0) cc_final: 0.8170 (t0) REVERT: R 223 GLU cc_start: 0.9290 (mp0) cc_final: 0.9050 (mp0) REVERT: R 255 ASP cc_start: 0.8644 (m-30) cc_final: 0.8420 (m-30) REVERT: R 290 SER cc_start: 0.8822 (m) cc_final: 0.8582 (t) REVERT: R 300 THR cc_start: 0.9012 (m) cc_final: 0.8714 (p) REVERT: R 305 GLU cc_start: 0.8528 (mm-30) cc_final: 0.8037 (mm-30) REVERT: R 431 ASP cc_start: 0.9187 (t70) cc_final: 0.8973 (t70) REVERT: S 26 ASN cc_start: 0.9629 (m-40) cc_final: 0.9376 (m110) REVERT: S 39 ASN cc_start: 0.8886 (t0) cc_final: 0.8533 (t0) REVERT: S 52 ASN cc_start: 0.9014 (m-40) cc_final: 0.8776 (m110) REVERT: S 76 GLN cc_start: 0.9584 (tp40) cc_final: 0.9047 (pp30) REVERT: S 77 THR cc_start: 0.9457 (p) cc_final: 0.9194 (p) REVERT: S 92 ILE cc_start: 0.9335 (mm) cc_final: 0.9023 (mm) REVERT: S 139 ASP cc_start: 0.7949 (p0) cc_final: 0.7733 (p0) REVERT: S 154 TYR cc_start: 0.8832 (m-80) cc_final: 0.8538 (m-10) REVERT: S 354 TYR cc_start: 0.8030 (p90) cc_final: 0.7593 (p90) REVERT: S 384 LYS cc_start: 0.8729 (tppt) cc_final: 0.8337 (tptt) REVERT: S 400 ASN cc_start: 0.9301 (m-40) cc_final: 0.9090 (m-40) REVERT: S 418 ASP cc_start: 0.8863 (m-30) cc_final: 0.8155 (m-30) REVERT: S 428 ASN cc_start: 0.9392 (m-40) cc_final: 0.8886 (t0) REVERT: S 431 ASP cc_start: 0.8938 (t0) cc_final: 0.8493 (t0) REVERT: S 432 ASN cc_start: 0.9007 (t0) cc_final: 0.8726 (t0) REVERT: S 439 ASN cc_start: 0.8765 (m-40) cc_final: 0.8443 (m-40) REVERT: S 488 ARG cc_start: 0.8794 (mmm-85) cc_final: 0.8527 (mmm-85) REVERT: T 8 ASN cc_start: 0.8736 (p0) cc_final: 0.8418 (p0) REVERT: T 24 ASP cc_start: 0.8753 (t0) cc_final: 0.8543 (t0) REVERT: T 42 LYS cc_start: 0.8911 (ptpp) cc_final: 0.8166 (ptpp) REVERT: T 61 LEU cc_start: 0.9391 (mt) cc_final: 0.9027 (mt) REVERT: T 76 GLN cc_start: 0.9314 (pt0) cc_final: 0.9102 (pp30) REVERT: T 83 GLN cc_start: 0.9407 (pp30) cc_final: 0.8853 (pp30) REVERT: T 84 GLN cc_start: 0.8686 (mm110) cc_final: 0.7980 (mm-40) REVERT: T 120 GLN cc_start: 0.9195 (mt0) cc_final: 0.8888 (mt0) REVERT: T 122 GLU cc_start: 0.9022 (tp30) cc_final: 0.8651 (tp30) REVERT: T 125 ARG cc_start: 0.8704 (ttp80) cc_final: 0.8041 (ttp80) REVERT: T 126 ILE cc_start: 0.9226 (mt) cc_final: 0.8370 (mt) REVERT: T 439 ASN cc_start: 0.8630 (m-40) cc_final: 0.7702 (m-40) REVERT: T 442 ASN cc_start: 0.9116 (t0) cc_final: 0.8789 (t0) REVERT: T 462 ASN cc_start: 0.8696 (m-40) cc_final: 0.7599 (m-40) REVERT: T 475 GLN cc_start: 0.9209 (tp40) cc_final: 0.8962 (tp-100) REVERT: U 6 ASN cc_start: 0.8061 (p0) cc_final: 0.7855 (p0) REVERT: U 16 ARG cc_start: 0.3784 (ttt180) cc_final: 0.3267 (ttt180) REVERT: U 23 ASN cc_start: 0.9424 (m-40) cc_final: 0.9223 (m110) REVERT: U 69 ASN cc_start: 0.9281 (m-40) cc_final: 0.8935 (m110) REVERT: U 84 GLN cc_start: 0.8976 (tp40) cc_final: 0.8491 (mm-40) REVERT: U 90 GLN cc_start: 0.9571 (pt0) cc_final: 0.9317 (pt0) REVERT: U 135 ARG cc_start: 0.8143 (ptm-80) cc_final: 0.7862 (mtt180) REVERT: U 155 GLU cc_start: 0.8869 (tp30) cc_final: 0.8585 (tp30) REVERT: U 255 ASP cc_start: 0.8803 (m-30) cc_final: 0.8602 (m-30) REVERT: U 384 LYS cc_start: 0.9244 (mmtt) cc_final: 0.8993 (mmtm) REVERT: U 406 ASP cc_start: 0.9132 (t70) cc_final: 0.8894 (t0) REVERT: U 424 ASN cc_start: 0.9367 (m-40) cc_final: 0.8845 (m110) REVERT: U 427 LYS cc_start: 0.9385 (pttm) cc_final: 0.9047 (pttp) REVERT: U 461 LYS cc_start: 0.9285 (ttpt) cc_final: 0.8912 (tmmt) REVERT: U 466 GLN cc_start: 0.8760 (mm110) cc_final: 0.8503 (mm110) REVERT: V 16 ARG cc_start: 0.9031 (ptp-170) cc_final: 0.8825 (ptp-170) REVERT: V 87 ASN cc_start: 0.9495 (m110) cc_final: 0.9189 (m110) REVERT: V 91 ARG cc_start: 0.9496 (tpp-160) cc_final: 0.9090 (tpp-160) REVERT: V 95 LEU cc_start: 0.9288 (mt) cc_final: 0.8953 (mt) REVERT: V 132 PHE cc_start: 0.8829 (t80) cc_final: 0.8227 (t80) REVERT: V 221 ILE cc_start: 0.9193 (pt) cc_final: 0.8932 (pt) REVERT: V 240 PHE cc_start: 0.9069 (p90) cc_final: 0.8759 (p90) REVERT: V 252 LEU cc_start: 0.8130 (mp) cc_final: 0.7928 (mm) REVERT: V 254 PHE cc_start: 0.9416 (p90) cc_final: 0.9129 (p90) REVERT: V 309 PHE cc_start: 0.8918 (m-80) cc_final: 0.8485 (m-80) REVERT: V 324 LYS cc_start: 0.9030 (mppt) cc_final: 0.8473 (mppt) REVERT: V 333 GLU cc_start: 0.8854 (mt-10) cc_final: 0.8477 (tp30) REVERT: V 428 ASN cc_start: 0.9291 (OUTLIER) cc_final: 0.8905 (t0) REVERT: V 472 ILE cc_start: 0.9332 (mm) cc_final: 0.9092 (mm) REVERT: V 475 GLN cc_start: 0.9033 (tp40) cc_final: 0.8674 (tp-100) REVERT: W 23 ASN cc_start: 0.9495 (m110) cc_final: 0.9258 (m110) REVERT: W 52 ASN cc_start: 0.9340 (m110) cc_final: 0.9112 (m110) REVERT: W 108 ASP cc_start: 0.9154 (m-30) cc_final: 0.8937 (m-30) REVERT: W 142 PHE cc_start: 0.6741 (t80) cc_final: 0.5615 (t80) REVERT: W 219 LYS cc_start: 0.9493 (ptpt) cc_final: 0.9084 (ptpt) REVERT: W 276 ASP cc_start: 0.9312 (t0) cc_final: 0.9041 (p0) REVERT: W 358 ASN cc_start: 0.8483 (t0) cc_final: 0.7992 (t0) REVERT: W 428 ASN cc_start: 0.9374 (m110) cc_final: 0.9127 (m-40) REVERT: W 431 ASP cc_start: 0.8910 (t0) cc_final: 0.7977 (t0) REVERT: W 462 ASN cc_start: 0.8780 (m-40) cc_final: 0.8048 (m-40) REVERT: X 18 LEU cc_start: 0.9676 (mm) cc_final: 0.9383 (mm) REVERT: X 21 SER cc_start: 0.9436 (m) cc_final: 0.9212 (p) REVERT: X 23 ASN cc_start: 0.9246 (m110) cc_final: 0.8852 (m110) REVERT: X 30 GLN cc_start: 0.9074 (tm-30) cc_final: 0.8468 (tm-30) REVERT: X 37 ARG cc_start: 0.8501 (ptm-80) cc_final: 0.8290 (ptt180) REVERT: X 91 ARG cc_start: 0.9383 (tpt-90) cc_final: 0.8814 (mmm160) REVERT: X 108 ASP cc_start: 0.8056 (m-30) cc_final: 0.7809 (m-30) REVERT: X 114 LYS cc_start: 0.9550 (ptmm) cc_final: 0.9339 (ptmt) REVERT: X 305 GLU cc_start: 0.8659 (tt0) cc_final: 0.8274 (tt0) REVERT: X 333 GLU cc_start: 0.8778 (tp30) cc_final: 0.8306 (tp30) REVERT: X 354 TYR cc_start: 0.9052 (p90) cc_final: 0.8322 (p90) REVERT: X 466 GLN cc_start: 0.9366 (mm110) cc_final: 0.8556 (mm-40) REVERT: Y 38 ILE cc_start: 0.8462 (pt) cc_final: 0.7633 (mm) REVERT: Y 44 ASP cc_start: 0.8293 (m-30) cc_final: 0.7780 (m-30) REVERT: Y 52 ASN cc_start: 0.9589 (m-40) cc_final: 0.9215 (m110) REVERT: Y 56 ASN cc_start: 0.9428 (m110) cc_final: 0.9175 (m110) REVERT: Y 83 GLN cc_start: 0.9537 (tp40) cc_final: 0.9314 (tp40) REVERT: Y 88 ILE cc_start: 0.9440 (mm) cc_final: 0.9228 (mm) REVERT: Y 128 ASP cc_start: 0.9127 (m-30) cc_final: 0.8355 (p0) REVERT: Y 354 TYR cc_start: 0.8675 (p90) cc_final: 0.7570 (p90) REVERT: Y 383 GLN cc_start: 0.8410 (pp30) cc_final: 0.7848 (pp30) REVERT: Y 384 LYS cc_start: 0.8578 (pttm) cc_final: 0.8157 (pttm) REVERT: Y 435 ASN cc_start: 0.8609 (m110) cc_final: 0.8244 (m110) REVERT: Y 445 SER cc_start: 0.9288 (m) cc_final: 0.9087 (p) REVERT: Z 8 ASN cc_start: 0.8820 (p0) cc_final: 0.8577 (p0) REVERT: Z 44 ASP cc_start: 0.8476 (t0) cc_final: 0.8258 (t0) REVERT: Z 50 ILE cc_start: 0.9661 (mp) cc_final: 0.9460 (mp) REVERT: Z 119 GLN cc_start: 0.9532 (mm-40) cc_final: 0.9237 (mm110) REVERT: Z 273 ASP cc_start: 0.9352 (m-30) cc_final: 0.9071 (t0) REVERT: Z 284 LYS cc_start: 0.8723 (mmtm) cc_final: 0.8103 (mmmt) REVERT: Z 354 TYR cc_start: 0.9215 (p90) cc_final: 0.8483 (p90) REVERT: Z 412 ILE cc_start: 0.9738 (mm) cc_final: 0.9524 (tp) REVERT: Z 439 ASN cc_start: 0.8912 (m110) cc_final: 0.8514 (m-40) REVERT: Z 462 ASN cc_start: 0.9203 (m-40) cc_final: 0.8928 (m-40) REVERT: a 19 ASN cc_start: 0.9539 (m-40) cc_final: 0.9337 (m-40) REVERT: a 23 ASN cc_start: 0.9414 (m-40) cc_final: 0.9109 (t0) REVERT: a 37 ARG cc_start: 0.8991 (ptm160) cc_final: 0.8218 (ptm160) REVERT: a 44 ASP cc_start: 0.8981 (t0) cc_final: 0.8496 (t0) REVERT: a 49 GLN cc_start: 0.9431 (tp40) cc_final: 0.8985 (tm-30) REVERT: a 69 ASN cc_start: 0.9333 (m-40) cc_final: 0.8878 (m110) REVERT: a 76 GLN cc_start: 0.8947 (tp40) cc_final: 0.8497 (mm-40) REVERT: a 98 GLN cc_start: 0.9260 (tp-100) cc_final: 0.8874 (tp-100) REVERT: a 113 GLN cc_start: 0.9234 (tp40) cc_final: 0.8963 (tp40) REVERT: a 155 GLU cc_start: 0.9208 (tp30) cc_final: 0.8832 (tp30) REVERT: a 444 ARG cc_start: 0.9612 (ttt180) cc_final: 0.9293 (ttm170) REVERT: a 467 GLN cc_start: 0.9024 (tt0) cc_final: 0.8736 (tt0) REVERT: b 26 ASN cc_start: 0.9293 (m-40) cc_final: 0.9074 (m110) REVERT: b 58 ILE cc_start: 0.9248 (pt) cc_final: 0.9023 (pt) REVERT: b 66 ARG cc_start: 0.9177 (mmm160) cc_final: 0.8800 (mmm160) REVERT: b 76 GLN cc_start: 0.9285 (tp40) cc_final: 0.8708 (tp40) REVERT: b 79 GLU cc_start: 0.8453 (tp30) cc_final: 0.8170 (tp30) REVERT: b 114 LYS cc_start: 0.9591 (pttt) cc_final: 0.9387 (pttt) REVERT: b 128 ASP cc_start: 0.9319 (t0) cc_final: 0.8728 (m-30) REVERT: b 136 LYS cc_start: 0.8544 (pttm) cc_final: 0.8199 (pttp) REVERT: b 224 LYS cc_start: 0.9519 (mmtt) cc_final: 0.9190 (mttt) REVERT: b 225 MET cc_start: 0.9024 (mmp) cc_final: 0.8656 (mmp) REVERT: b 254 PHE cc_start: 0.9559 (p90) cc_final: 0.9253 (p90) REVERT: b 273 ASP cc_start: 0.9132 (m-30) cc_final: 0.8702 (t0) REVERT: b 285 LEU cc_start: 0.9316 (mm) cc_final: 0.9032 (mm) REVERT: b 305 GLU cc_start: 0.8346 (pm20) cc_final: 0.8131 (pm20) REVERT: b 446 ARG cc_start: 0.8931 (mtp-110) cc_final: 0.8556 (mtm180) REVERT: c 17 ASN cc_start: 0.9240 (m110) cc_final: 0.8955 (m-40) REVERT: c 42 LYS cc_start: 0.8973 (pttm) cc_final: 0.8529 (pttt) REVERT: c 44 ASP cc_start: 0.8546 (t0) cc_final: 0.8176 (t0) REVERT: c 69 ASN cc_start: 0.9359 (m-40) cc_final: 0.8910 (t0) REVERT: c 82 LEU cc_start: 0.9058 (mm) cc_final: 0.8655 (mm) REVERT: c 90 GLN cc_start: 0.8974 (pt0) cc_final: 0.8768 (pt0) REVERT: c 209 ASN cc_start: 0.9124 (m-40) cc_final: 0.8854 (m-40) REVERT: c 276 ASP cc_start: 0.9576 (p0) cc_final: 0.9358 (p0) REVERT: c 324 LYS cc_start: 0.9243 (mppt) cc_final: 0.8707 (mppt) REVERT: c 416 ARG cc_start: 0.9300 (mtp85) cc_final: 0.8496 (mtp85) REVERT: c 418 ASP cc_start: 0.8980 (t0) cc_final: 0.8594 (m-30) REVERT: c 423 GLN cc_start: 0.9132 (mt0) cc_final: 0.8885 (mt0) REVERT: c 467 GLN cc_start: 0.9519 (mt0) cc_final: 0.9128 (pt0) REVERT: c 481 GLN cc_start: 0.8971 (tm-30) cc_final: 0.8711 (tm-30) REVERT: d 31 ARG cc_start: 0.8989 (mtt180) cc_final: 0.8508 (mtm-85) REVERT: d 62 ASN cc_start: 0.9362 (m-40) cc_final: 0.9048 (m110) REVERT: d 76 GLN cc_start: 0.9071 (tt0) cc_final: 0.8762 (tt0) REVERT: d 91 ARG cc_start: 0.9401 (tpp80) cc_final: 0.8844 (tpp80) REVERT: d 119 GLN cc_start: 0.9307 (mm-40) cc_final: 0.8784 (mm-40) REVERT: d 120 GLN cc_start: 0.9262 (mt0) cc_final: 0.9051 (mt0) REVERT: d 122 GLU cc_start: 0.8866 (tp30) cc_final: 0.8404 (tp30) REVERT: d 132 PHE cc_start: 0.8126 (t80) cc_final: 0.7833 (t80) REVERT: d 136 LYS cc_start: 0.8961 (pttm) cc_final: 0.8530 (ptmt) REVERT: d 139 ASP cc_start: 0.6527 (p0) cc_final: 0.6265 (p0) REVERT: d 155 GLU cc_start: 0.8077 (tm-30) cc_final: 0.7105 (tm-30) REVERT: d 223 GLU cc_start: 0.9598 (mp0) cc_final: 0.9365 (mp0) REVERT: d 462 ASN cc_start: 0.9059 (m110) cc_final: 0.8766 (m110) REVERT: d 466 GLN cc_start: 0.9337 (pp30) cc_final: 0.9126 (pp30) REVERT: e 79 GLU cc_start: 0.8003 (tp30) cc_final: 0.7437 (tp30) REVERT: e 83 GLN cc_start: 0.9300 (mt0) cc_final: 0.9038 (mt0) REVERT: e 91 ARG cc_start: 0.9483 (tpp-160) cc_final: 0.9115 (mmm160) REVERT: e 95 LEU cc_start: 0.9644 (pp) cc_final: 0.9392 (pp) REVERT: e 98 GLN cc_start: 0.9137 (tm-30) cc_final: 0.8872 (tm-30) REVERT: e 208 LYS cc_start: 0.9164 (mmtt) cc_final: 0.8943 (mmmm) REVERT: e 418 ASP cc_start: 0.8913 (m-30) cc_final: 0.8475 (m-30) REVERT: e 431 ASP cc_start: 0.8897 (t0) cc_final: 0.8424 (t0) REVERT: e 435 ASN cc_start: 0.8971 (m-40) cc_final: 0.8305 (m110) REVERT: e 447 ILE cc_start: 0.9562 (mm) cc_final: 0.9353 (tp) REVERT: e 463 GLN cc_start: 0.8992 (tm-30) cc_final: 0.8576 (tm-30) REVERT: f 43 ASP cc_start: 0.8922 (m-30) cc_final: 0.8200 (p0) REVERT: f 76 GLN cc_start: 0.8941 (tp40) cc_final: 0.8524 (tp40) REVERT: f 88 ILE cc_start: 0.9132 (mm) cc_final: 0.8881 (mm) REVERT: f 139 ASP cc_start: 0.7528 (p0) cc_final: 0.7262 (p0) REVERT: f 161 LEU cc_start: 0.8784 (tt) cc_final: 0.8363 (tt) REVERT: f 209 ASN cc_start: 0.9206 (m-40) cc_final: 0.8936 (m-40) REVERT: f 224 LYS cc_start: 0.9167 (mtmt) cc_final: 0.8899 (mtmt) REVERT: f 288 THR cc_start: 0.7295 (p) cc_final: 0.7069 (p) REVERT: f 404 VAL cc_start: 0.9300 (t) cc_final: 0.8792 (t) REVERT: f 427 LYS cc_start: 0.9213 (mmtt) cc_final: 0.8963 (mmtt) REVERT: f 461 LYS cc_start: 0.9388 (pptt) cc_final: 0.9137 (pptt) REVERT: g 17 ASN cc_start: 0.9111 (t0) cc_final: 0.8871 (t0) REVERT: g 34 THR cc_start: 0.8520 (t) cc_final: 0.8137 (p) REVERT: g 77 THR cc_start: 0.8615 (p) cc_final: 0.8314 (p) REVERT: g 79 GLU cc_start: 0.8986 (tp30) cc_final: 0.8381 (tp30) REVERT: g 84 GLN cc_start: 0.9243 (mm-40) cc_final: 0.8727 (tp40) REVERT: g 154 TYR cc_start: 0.8084 (m-80) cc_final: 0.7800 (m-80) REVERT: g 208 LYS cc_start: 0.8107 (tptt) cc_final: 0.7729 (tppt) REVERT: g 209 ASN cc_start: 0.8481 (m-40) cc_final: 0.7720 (t0) REVERT: g 308 LYS cc_start: 0.9050 (ttpp) cc_final: 0.8768 (tptp) REVERT: g 354 TYR cc_start: 0.8419 (p90) cc_final: 0.8072 (p90) REVERT: g 384 LYS cc_start: 0.8819 (tttp) cc_final: 0.8501 (tptp) REVERT: g 446 ARG cc_start: 0.8606 (mpp80) cc_final: 0.8181 (mpp80) REVERT: g 475 GLN cc_start: 0.9501 (tp-100) cc_final: 0.8890 (tp-100) outliers start: 7 outliers final: 2 residues processed: 3168 average time/residue: 0.9192 time to fit residues: 5127.7574 Evaluate side-chains 2522 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2519 time to evaluate : 9.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1584 random chunks: chunk 515 optimal weight: 0.9980 chunk 1378 optimal weight: 5.9990 chunk 302 optimal weight: 0.5980 chunk 898 optimal weight: 30.0000 chunk 377 optimal weight: 9.9990 chunk 1532 optimal weight: 9.9990 chunk 1272 optimal weight: 10.0000 chunk 709 optimal weight: 6.9990 chunk 127 optimal weight: 0.4980 chunk 506 optimal weight: 20.0000 chunk 804 optimal weight: 6.9990 overall best weight: 3.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 52 ASN ** A 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 152 ASN ** A 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 462 ASN ** B 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 GLN B 358 ASN ** B 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN ** C 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 200 ASN C 358 ASN ** C 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN ** D 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 206 GLN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 358 ASN ** D 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 57 GLN E 90 GLN ** E 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 120 GLN ** E 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 GLN F 83 GLN ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 277 GLN ** F 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 432 ASN G 17 ASN ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 GLN ** G 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 356 GLN ** G 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 439 ASN ** H 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 206 GLN ** H 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 462 ASN ** H 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 30 GLN ** J 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 358 ASN ** J 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 432 ASN K 435 ASN L 19 ASN L 98 GLN L 407 ASN ** L 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 467 GLN ** M 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 432 ASN M 442 ASN ** M 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 358 ASN ** N 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 23 ASN ** O 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 90 GLN ** O 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 428 ASN P 432 ASN P 439 ASN ** Q 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 GLN ** Q 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 177 ASN ** Q 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 326 GLN ** Q 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 432 ASN ** Q 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 462 ASN ** R 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 378 ASN U 439 ASN ** V 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 57 GLN V 90 GLN ** V 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 356 GLN ** V 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 432 ASN ** W 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 49 GLN ** W 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 467 GLN Y 13 ASN ** Y 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 57 GLN ** Y 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 407 ASN Z 69 ASN ** Z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 439 ASN ** a 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 173 GLN ** a 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 49 GLN ** b 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 277 GLN b 439 ASN ** b 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 90 GLN ** c 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 439 ASN ** d 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 23 ASN e 90 GLN ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 439 ASN e 466 GLN ** e 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 432 ASN ** f 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 277 GLN ** g 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7944 moved from start: 0.4855 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 113949 Z= 0.218 Angle : 0.664 14.337 154968 Z= 0.362 Chirality : 0.044 0.264 19437 Planarity : 0.004 0.068 20823 Dihedral : 5.153 31.494 16764 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 23.36 Ramachandran Plot: Outliers : 0.23 % Allowed : 10.24 % Favored : 89.53 % Rotamer: Outliers : 0.29 % Allowed : 1.92 % Favored : 97.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.74 (0.07), residues: 15939 helix: 1.98 (0.06), residues: 6936 sheet: -2.01 (0.10), residues: 2205 loop : -2.74 (0.07), residues: 6798 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.028 0.002 PHE C 426 TYR 0.031 0.002 TYR N 154 ARG 0.011 0.001 ARG W 93 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3175 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 3166 time to evaluate : 9.192 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 36 TYR cc_start: 0.8589 (m-10) cc_final: 0.8085 (m-80) REVERT: A 43 ASP cc_start: 0.8874 (m-30) cc_final: 0.7665 (p0) REVERT: A 62 ASN cc_start: 0.9307 (m110) cc_final: 0.9048 (m110) REVERT: A 65 THR cc_start: 0.9725 (p) cc_final: 0.9515 (p) REVERT: A 83 GLN cc_start: 0.8754 (tp40) cc_final: 0.8324 (tp40) REVERT: A 95 LEU cc_start: 0.8925 (mt) cc_final: 0.8363 (mt) REVERT: A 98 GLN cc_start: 0.9320 (pt0) cc_final: 0.8966 (pp30) REVERT: A 276 ASP cc_start: 0.9208 (m-30) cc_final: 0.8872 (m-30) REVERT: A 406 ASP cc_start: 0.9127 (m-30) cc_final: 0.8779 (m-30) REVERT: A 427 LYS cc_start: 0.9463 (pttm) cc_final: 0.9197 (pttp) REVERT: A 433 LEU cc_start: 0.9002 (mm) cc_final: 0.8725 (mm) REVERT: A 444 ARG cc_start: 0.9247 (ttt180) cc_final: 0.8817 (ttt90) REVERT: A 463 GLN cc_start: 0.8875 (pm20) cc_final: 0.8654 (pm20) REVERT: B 23 ASN cc_start: 0.9639 (m110) cc_final: 0.9393 (m110) REVERT: B 70 ASP cc_start: 0.9130 (m-30) cc_final: 0.8860 (m-30) REVERT: B 79 GLU cc_start: 0.9041 (tm-30) cc_final: 0.8802 (tm-30) REVERT: B 136 LYS cc_start: 0.9113 (pttm) cc_final: 0.8591 (ptmt) REVERT: B 155 GLU cc_start: 0.8611 (mm-30) cc_final: 0.8215 (mm-30) REVERT: B 209 ASN cc_start: 0.9243 (m-40) cc_final: 0.9043 (m-40) REVERT: B 412 ILE cc_start: 0.9541 (mm) cc_final: 0.9223 (tp) REVERT: B 427 LYS cc_start: 0.9688 (pttp) cc_final: 0.9383 (pttm) REVERT: B 439 ASN cc_start: 0.8490 (t160) cc_final: 0.8264 (t0) REVERT: B 455 GLU cc_start: 0.9542 (mp0) cc_final: 0.8749 (mp0) REVERT: B 461 LYS cc_start: 0.9361 (ptmt) cc_final: 0.8948 (ttmt) REVERT: C 30 GLN cc_start: 0.8901 (tp-100) cc_final: 0.8575 (tm-30) REVERT: C 31 ARG cc_start: 0.9043 (ptp-110) cc_final: 0.8363 (ptp-110) REVERT: C 49 GLN cc_start: 0.9398 (tp40) cc_final: 0.9072 (tm-30) REVERT: C 54 LEU cc_start: 0.9575 (mp) cc_final: 0.9112 (pp) REVERT: C 57 GLN cc_start: 0.9042 (mt0) cc_final: 0.8627 (mt0) REVERT: C 87 ASN cc_start: 0.9548 (m110) cc_final: 0.8832 (m110) REVERT: C 109 ARG cc_start: 0.7202 (mpp80) cc_final: 0.6987 (mpp80) REVERT: C 154 TYR cc_start: 0.7901 (m-80) cc_final: 0.7309 (m-80) REVERT: C 276 ASP cc_start: 0.8969 (m-30) cc_final: 0.8716 (m-30) REVERT: C 436 ILE cc_start: 0.9339 (mt) cc_final: 0.8991 (mt) REVERT: D 62 ASN cc_start: 0.9176 (m110) cc_final: 0.8860 (m110) REVERT: D 87 ASN cc_start: 0.9245 (p0) cc_final: 0.9001 (p0) REVERT: D 88 ILE cc_start: 0.9136 (mm) cc_final: 0.8844 (mm) REVERT: D 98 GLN cc_start: 0.9441 (tp40) cc_final: 0.9239 (tp-100) REVERT: D 120 GLN cc_start: 0.8633 (tt0) cc_final: 0.8257 (pp30) REVERT: D 122 GLU cc_start: 0.8661 (tm-30) cc_final: 0.7968 (tm-30) REVERT: D 132 PHE cc_start: 0.8956 (t80) cc_final: 0.8644 (t80) REVERT: D 136 LYS cc_start: 0.7972 (pttm) cc_final: 0.7530 (ptpp) REVERT: D 139 ASP cc_start: 0.8832 (p0) cc_final: 0.8332 (p0) REVERT: D 221 ILE cc_start: 0.8976 (mt) cc_final: 0.8749 (mt) REVERT: D 225 MET cc_start: 0.8383 (ptt) cc_final: 0.8121 (ptm) REVERT: D 276 ASP cc_start: 0.9256 (m-30) cc_final: 0.8997 (m-30) REVERT: D 391 ASP cc_start: 0.8925 (t0) cc_final: 0.8721 (t0) REVERT: D 427 LYS cc_start: 0.9437 (pttm) cc_final: 0.8993 (ptpt) REVERT: D 428 ASN cc_start: 0.9446 (m110) cc_final: 0.9155 (m110) REVERT: D 477 ASN cc_start: 0.8612 (m-40) cc_final: 0.8385 (m-40) REVERT: E 44 ASP cc_start: 0.7642 (t0) cc_final: 0.7213 (t0) REVERT: E 76 GLN cc_start: 0.8500 (tp40) cc_final: 0.7452 (tp40) REVERT: E 77 THR cc_start: 0.8458 (m) cc_final: 0.8019 (m) REVERT: E 87 ASN cc_start: 0.9117 (m-40) cc_final: 0.8809 (m110) REVERT: E 109 ARG cc_start: 0.8276 (ptp-170) cc_final: 0.6979 (mtt180) REVERT: E 122 GLU cc_start: 0.9174 (tm-30) cc_final: 0.8761 (tm-30) REVERT: E 148 GLN cc_start: 0.7909 (tt0) cc_final: 0.7630 (pm20) REVERT: E 149 VAL cc_start: 0.9374 (t) cc_final: 0.9032 (t) REVERT: E 152 ASN cc_start: 0.8967 (t0) cc_final: 0.8711 (t0) REVERT: E 155 GLU cc_start: 0.8428 (tm-30) cc_final: 0.7864 (tm-30) REVERT: E 273 ASP cc_start: 0.8647 (t0) cc_final: 0.8321 (t70) REVERT: E 281 ASN cc_start: 0.8894 (t0) cc_final: 0.7998 (t0) REVERT: E 384 LYS cc_start: 0.9007 (mmmt) cc_final: 0.8668 (mmtm) REVERT: E 427 LYS cc_start: 0.9263 (pttp) cc_final: 0.8867 (pttm) REVERT: E 439 ASN cc_start: 0.8980 (m-40) cc_final: 0.8680 (m-40) REVERT: E 462 ASN cc_start: 0.8890 (m-40) cc_final: 0.8576 (m-40) REVERT: F 44 ASP cc_start: 0.6252 (t0) cc_final: 0.5922 (t70) REVERT: F 66 ARG cc_start: 0.7320 (ttm-80) cc_final: 0.6546 (tpt170) REVERT: F 76 GLN cc_start: 0.9614 (tp40) cc_final: 0.9323 (tp-100) REVERT: F 152 ASN cc_start: 0.8339 (m110) cc_final: 0.8138 (m-40) REVERT: F 299 ILE cc_start: 0.9048 (mm) cc_final: 0.8559 (mp) REVERT: F 354 TYR cc_start: 0.8617 (p90) cc_final: 0.8059 (p90) REVERT: F 416 ARG cc_start: 0.9024 (mtp180) cc_final: 0.8818 (ttt180) REVERT: F 427 LYS cc_start: 0.9551 (pptt) cc_final: 0.9144 (pptt) REVERT: F 462 ASN cc_start: 0.9281 (m-40) cc_final: 0.8800 (m-40) REVERT: F 466 GLN cc_start: 0.8926 (mm-40) cc_final: 0.8657 (mm-40) REVERT: G 38 ILE cc_start: 0.7715 (pt) cc_final: 0.7467 (pt) REVERT: G 57 GLN cc_start: 0.9043 (tp-100) cc_final: 0.8621 (tp-100) REVERT: G 61 LEU cc_start: 0.9716 (mt) cc_final: 0.9434 (mt) REVERT: G 69 ASN cc_start: 0.9285 (m110) cc_final: 0.8972 (t0) REVERT: G 72 ILE cc_start: 0.9585 (tp) cc_final: 0.9303 (tp) REVERT: G 76 GLN cc_start: 0.9364 (mm-40) cc_final: 0.9097 (mm110) REVERT: G 98 GLN cc_start: 0.9345 (tp40) cc_final: 0.8950 (tm-30) REVERT: G 136 LYS cc_start: 0.8732 (pttm) cc_final: 0.8062 (mttt) REVERT: G 158 ASP cc_start: 0.8874 (m-30) cc_final: 0.8651 (m-30) REVERT: G 223 GLU cc_start: 0.9509 (tp30) cc_final: 0.9184 (tp30) REVERT: G 332 PHE cc_start: 0.8960 (p90) cc_final: 0.8409 (p90) REVERT: G 354 TYR cc_start: 0.7868 (p90) cc_final: 0.7242 (p90) REVERT: G 363 TYR cc_start: 0.7253 (t80) cc_final: 0.6649 (t80) REVERT: G 412 ILE cc_start: 0.9553 (mm) cc_final: 0.9289 (tp) REVERT: G 431 ASP cc_start: 0.8943 (m-30) cc_final: 0.8723 (m-30) REVERT: G 462 ASN cc_start: 0.9300 (m-40) cc_final: 0.8491 (t0) REVERT: G 484 LEU cc_start: 0.8535 (mm) cc_final: 0.8277 (mm) REVERT: H 30 GLN cc_start: 0.8703 (tm-30) cc_final: 0.8165 (tm-30) REVERT: H 31 ARG cc_start: 0.8953 (mtt180) cc_final: 0.8700 (ttm110) REVERT: H 65 THR cc_start: 0.9417 (m) cc_final: 0.9204 (m) REVERT: H 69 ASN cc_start: 0.9006 (m110) cc_final: 0.8607 (t0) REVERT: H 79 GLU cc_start: 0.8880 (tp30) cc_final: 0.8471 (tp30) REVERT: H 87 ASN cc_start: 0.8436 (m-40) cc_final: 0.8157 (m-40) REVERT: H 122 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9048 (tm-30) REVERT: H 154 TYR cc_start: 0.7709 (m-80) cc_final: 0.7312 (m-80) REVERT: H 261 ASN cc_start: 0.8542 (m110) cc_final: 0.8316 (m-40) REVERT: H 281 ASN cc_start: 0.8968 (t0) cc_final: 0.8405 (t0) REVERT: H 298 THR cc_start: 0.9518 (m) cc_final: 0.9275 (t) REVERT: H 332 PHE cc_start: 0.8757 (m-80) cc_final: 0.8367 (m-10) REVERT: H 427 LYS cc_start: 0.8881 (ptpp) cc_final: 0.8550 (ptpp) REVERT: H 428 ASN cc_start: 0.9445 (m-40) cc_final: 0.9239 (m-40) REVERT: H 472 ILE cc_start: 0.9385 (mm) cc_final: 0.9147 (pt) REVERT: I 31 ARG cc_start: 0.8987 (mtt180) cc_final: 0.8487 (mtm-85) REVERT: I 52 ASN cc_start: 0.9686 (m110) cc_final: 0.9484 (m110) REVERT: I 142 PHE cc_start: 0.7734 (t80) cc_final: 0.7502 (t80) REVERT: I 158 ASP cc_start: 0.8831 (p0) cc_final: 0.8269 (p0) REVERT: I 219 LYS cc_start: 0.9698 (mtmt) cc_final: 0.9342 (mtmm) REVERT: I 221 ILE cc_start: 0.9390 (mt) cc_final: 0.9056 (mt) REVERT: I 223 GLU cc_start: 0.9664 (mp0) cc_final: 0.9311 (mp0) REVERT: I 233 SER cc_start: 0.8664 (t) cc_final: 0.8267 (p) REVERT: I 240 PHE cc_start: 0.8325 (p90) cc_final: 0.8011 (p90) REVERT: I 354 TYR cc_start: 0.8614 (p90) cc_final: 0.8396 (p90) REVERT: I 466 GLN cc_start: 0.9072 (mm-40) cc_final: 0.8593 (tp40) REVERT: J 43 ASP cc_start: 0.8612 (m-30) cc_final: 0.7646 (p0) REVERT: J 52 ASN cc_start: 0.9308 (m110) cc_final: 0.9059 (m110) REVERT: J 69 ASN cc_start: 0.8983 (t0) cc_final: 0.8548 (t0) REVERT: J 89 LEU cc_start: 0.9329 (tp) cc_final: 0.9055 (tp) REVERT: J 125 ARG cc_start: 0.9401 (ptm-80) cc_final: 0.8985 (ttp80) REVERT: J 126 ILE cc_start: 0.9245 (mt) cc_final: 0.8974 (mt) REVERT: J 128 ASP cc_start: 0.9339 (t0) cc_final: 0.9048 (m-30) REVERT: J 209 ASN cc_start: 0.9222 (m-40) cc_final: 0.8868 (m-40) REVERT: J 305 GLU cc_start: 0.8594 (tt0) cc_final: 0.8022 (tm-30) REVERT: J 376 PHE cc_start: 0.8915 (m-10) cc_final: 0.8524 (m-10) REVERT: J 423 GLN cc_start: 0.8275 (mt0) cc_final: 0.7894 (mm-40) REVERT: J 442 ASN cc_start: 0.9279 (m110) cc_final: 0.9060 (m-40) REVERT: K 58 ILE cc_start: 0.9757 (pt) cc_final: 0.9550 (pt) REVERT: K 62 ASN cc_start: 0.9022 (m-40) cc_final: 0.8821 (m110) REVERT: K 91 ARG cc_start: 0.9432 (tpt-90) cc_final: 0.8664 (mmm160) REVERT: K 155 GLU cc_start: 0.8543 (tm-30) cc_final: 0.8261 (tm-30) REVERT: K 206 GLN cc_start: 0.8015 (tp40) cc_final: 0.7798 (tp40) REVERT: K 237 ARG cc_start: 0.8924 (ttm110) cc_final: 0.8045 (ttp-110) REVERT: K 284 LYS cc_start: 0.9310 (pttm) cc_final: 0.9060 (pttm) REVERT: K 297 LEU cc_start: 0.8424 (mt) cc_final: 0.7996 (mt) REVERT: K 427 LYS cc_start: 0.9325 (pttm) cc_final: 0.9036 (ptpt) REVERT: K 464 VAL cc_start: 0.9075 (t) cc_final: 0.8851 (t) REVERT: K 466 GLN cc_start: 0.9099 (mm110) cc_final: 0.8702 (mm-40) REVERT: L 13 ASN cc_start: 0.8537 (m-40) cc_final: 0.7858 (p0) REVERT: L 59 SER cc_start: 0.9144 (m) cc_final: 0.8848 (p) REVERT: L 69 ASN cc_start: 0.9218 (m110) cc_final: 0.8905 (m110) REVERT: L 79 GLU cc_start: 0.8647 (tp30) cc_final: 0.8343 (tp30) REVERT: L 88 ILE cc_start: 0.9272 (mm) cc_final: 0.9009 (mm) REVERT: L 223 GLU cc_start: 0.9527 (mp0) cc_final: 0.8991 (mp0) REVERT: L 273 ASP cc_start: 0.8943 (t0) cc_final: 0.8706 (t0) REVERT: L 281 ASN cc_start: 0.8911 (t0) cc_final: 0.8523 (t0) REVERT: L 428 ASN cc_start: 0.9128 (m-40) cc_final: 0.8793 (m-40) REVERT: L 444 ARG cc_start: 0.9293 (ttt180) cc_final: 0.8948 (ttp80) REVERT: L 475 GLN cc_start: 0.8669 (tp40) cc_final: 0.8324 (tp40) REVERT: M 19 ASN cc_start: 0.8972 (m110) cc_final: 0.8733 (m110) REVERT: M 44 ASP cc_start: 0.8252 (m-30) cc_final: 0.8012 (m-30) REVERT: M 72 ILE cc_start: 0.9549 (pt) cc_final: 0.9320 (pt) REVERT: M 76 GLN cc_start: 0.9264 (mm-40) cc_final: 0.8863 (mm-40) REVERT: M 91 ARG cc_start: 0.9590 (tpp80) cc_final: 0.9365 (tpm170) REVERT: M 95 LEU cc_start: 0.9608 (mt) cc_final: 0.9146 (mt) REVERT: M 114 LYS cc_start: 0.8478 (pttt) cc_final: 0.8201 (ptmm) REVERT: M 122 GLU cc_start: 0.8988 (mp0) cc_final: 0.8394 (mp0) REVERT: M 254 PHE cc_start: 0.9430 (p90) cc_final: 0.9094 (p90) REVERT: M 309 PHE cc_start: 0.9410 (m-80) cc_final: 0.9014 (m-80) REVERT: M 418 ASP cc_start: 0.8586 (m-30) cc_final: 0.8278 (m-30) REVERT: M 424 ASN cc_start: 0.9239 (t0) cc_final: 0.8888 (t0) REVERT: M 444 ARG cc_start: 0.9446 (ttp-110) cc_final: 0.9133 (ttp80) REVERT: M 459 LEU cc_start: 0.8264 (pp) cc_final: 0.7314 (pp) REVERT: M 460 SER cc_start: 0.8983 (p) cc_final: 0.8370 (p) REVERT: M 461 LYS cc_start: 0.9246 (tttt) cc_final: 0.8638 (ttmt) REVERT: M 463 GLN cc_start: 0.8926 (mp-120) cc_final: 0.8135 (mp10) REVERT: M 481 GLN cc_start: 0.8273 (mt0) cc_final: 0.7898 (mt0) REVERT: N 21 SER cc_start: 0.9281 (m) cc_final: 0.8930 (p) REVERT: N 26 ASN cc_start: 0.9155 (m110) cc_final: 0.8877 (m110) REVERT: N 66 ARG cc_start: 0.9132 (mtp-110) cc_final: 0.8784 (mtp-110) REVERT: N 87 ASN cc_start: 0.9263 (m110) cc_final: 0.8904 (m-40) REVERT: N 158 ASP cc_start: 0.9057 (p0) cc_final: 0.8749 (p0) REVERT: N 252 LEU cc_start: 0.8936 (mt) cc_final: 0.8595 (tt) REVERT: N 333 GLU cc_start: 0.9144 (tp30) cc_final: 0.8814 (tp30) REVERT: N 459 LEU cc_start: 0.9481 (pp) cc_final: 0.9263 (pp) REVERT: O 26 ASN cc_start: 0.9474 (m-40) cc_final: 0.9235 (m110) REVERT: O 49 GLN cc_start: 0.9210 (tp40) cc_final: 0.8485 (tm-30) REVERT: O 76 GLN cc_start: 0.8569 (tp40) cc_final: 0.7989 (mm-40) REVERT: O 148 GLN cc_start: 0.7960 (tt0) cc_final: 0.7297 (pm20) REVERT: O 354 TYR cc_start: 0.8835 (p90) cc_final: 0.8133 (p90) REVERT: O 384 LYS cc_start: 0.8788 (ptpp) cc_final: 0.8556 (ptmm) REVERT: O 392 ILE cc_start: 0.9363 (mm) cc_final: 0.9124 (tp) REVERT: O 427 LYS cc_start: 0.9250 (pttm) cc_final: 0.8923 (pttp) REVERT: O 438 GLU cc_start: 0.8766 (tp30) cc_final: 0.8302 (tm-30) REVERT: O 451 ASP cc_start: 0.8597 (t0) cc_final: 0.8177 (t0) REVERT: O 462 ASN cc_start: 0.8960 (m110) cc_final: 0.8737 (m-40) REVERT: O 467 GLN cc_start: 0.9319 (tt0) cc_final: 0.9067 (mm-40) REVERT: P 44 ASP cc_start: 0.7088 (t0) cc_final: 0.6844 (t0) REVERT: P 84 GLN cc_start: 0.9053 (tp40) cc_final: 0.7888 (tp40) REVERT: P 114 LYS cc_start: 0.9455 (ptpp) cc_final: 0.9139 (ptmm) REVERT: P 155 GLU cc_start: 0.9015 (tp30) cc_final: 0.8394 (tp30) REVERT: P 225 MET cc_start: 0.9492 (mtp) cc_final: 0.9010 (mtm) REVERT: P 272 GLN cc_start: 0.9037 (pm20) cc_final: 0.8705 (pm20) REVERT: P 419 LEU cc_start: 0.8569 (mt) cc_final: 0.8352 (mt) REVERT: P 455 GLU cc_start: 0.8718 (tt0) cc_final: 0.8461 (tt0) REVERT: P 467 GLN cc_start: 0.8582 (tm-30) cc_final: 0.8240 (tm-30) REVERT: Q 24 ASP cc_start: 0.8755 (t0) cc_final: 0.8525 (t0) REVERT: Q 44 ASP cc_start: 0.7928 (t0) cc_final: 0.7659 (t0) REVERT: Q 62 ASN cc_start: 0.9441 (m-40) cc_final: 0.9132 (m110) REVERT: Q 76 GLN cc_start: 0.8908 (tp40) cc_final: 0.8283 (tp40) REVERT: Q 125 ARG cc_start: 0.9007 (tpt90) cc_final: 0.8746 (tpt90) REVERT: Q 223 GLU cc_start: 0.8325 (pp20) cc_final: 0.8032 (pp20) REVERT: Q 297 LEU cc_start: 0.9006 (tp) cc_final: 0.8742 (tp) REVERT: Q 391 ASP cc_start: 0.9051 (t0) cc_final: 0.8798 (t0) REVERT: Q 438 GLU cc_start: 0.9127 (tt0) cc_final: 0.8816 (tt0) REVERT: R 12 LEU cc_start: 0.9158 (mp) cc_final: 0.8848 (mt) REVERT: R 30 GLN cc_start: 0.8360 (tp40) cc_final: 0.7863 (tm-30) REVERT: R 31 ARG cc_start: 0.8631 (ttm170) cc_final: 0.8336 (ttm110) REVERT: R 48 LEU cc_start: 0.9221 (tp) cc_final: 0.9014 (tp) REVERT: R 52 ASN cc_start: 0.9423 (m-40) cc_final: 0.9095 (m-40) REVERT: R 61 LEU cc_start: 0.9652 (mt) cc_final: 0.9431 (mt) REVERT: R 152 ASN cc_start: 0.8507 (t0) cc_final: 0.8133 (t0) REVERT: R 255 ASP cc_start: 0.8579 (m-30) cc_final: 0.8328 (m-30) REVERT: R 290 SER cc_start: 0.8792 (m) cc_final: 0.8558 (t) REVERT: R 300 THR cc_start: 0.8953 (m) cc_final: 0.8644 (p) REVERT: R 305 GLU cc_start: 0.8440 (mm-30) cc_final: 0.7900 (mm-30) REVERT: R 308 LYS cc_start: 0.8994 (tptt) cc_final: 0.8609 (mmmt) REVERT: S 12 LEU cc_start: 0.8739 (mt) cc_final: 0.8513 (mt) REVERT: S 26 ASN cc_start: 0.9608 (m-40) cc_final: 0.9345 (m110) REVERT: S 38 ILE cc_start: 0.8172 (pt) cc_final: 0.7934 (pt) REVERT: S 39 ASN cc_start: 0.8760 (t0) cc_final: 0.8462 (t0) REVERT: S 52 ASN cc_start: 0.9031 (m-40) cc_final: 0.8770 (m110) REVERT: S 76 GLN cc_start: 0.9558 (tp40) cc_final: 0.9001 (pp30) REVERT: S 77 THR cc_start: 0.9439 (p) cc_final: 0.9169 (p) REVERT: S 92 ILE cc_start: 0.9324 (mm) cc_final: 0.9022 (mm) REVERT: S 136 LYS cc_start: 0.8553 (ptpt) cc_final: 0.8208 (pttm) REVERT: S 139 ASP cc_start: 0.7969 (p0) cc_final: 0.7310 (p0) REVERT: S 154 TYR cc_start: 0.8852 (m-80) cc_final: 0.8601 (m-10) REVERT: S 384 LYS cc_start: 0.8802 (tppt) cc_final: 0.8413 (tptt) REVERT: S 400 ASN cc_start: 0.9342 (m-40) cc_final: 0.9118 (m-40) REVERT: S 418 ASP cc_start: 0.8858 (m-30) cc_final: 0.8375 (m-30) REVERT: S 428 ASN cc_start: 0.9370 (m-40) cc_final: 0.8973 (t0) REVERT: S 431 ASP cc_start: 0.8967 (t0) cc_final: 0.8564 (t0) REVERT: S 432 ASN cc_start: 0.9039 (t0) cc_final: 0.8794 (t0) REVERT: S 439 ASN cc_start: 0.8684 (m-40) cc_final: 0.8403 (m-40) REVERT: S 488 ARG cc_start: 0.8723 (mmm-85) cc_final: 0.8361 (mmm-85) REVERT: T 8 ASN cc_start: 0.8633 (p0) cc_final: 0.8326 (p0) REVERT: T 24 ASP cc_start: 0.8778 (t0) cc_final: 0.8573 (t0) REVERT: T 42 LYS cc_start: 0.8869 (ptpp) cc_final: 0.7997 (ptpp) REVERT: T 61 LEU cc_start: 0.9391 (mt) cc_final: 0.9106 (mt) REVERT: T 87 ASN cc_start: 0.8747 (m110) cc_final: 0.8402 (m110) REVERT: T 120 GLN cc_start: 0.9215 (mt0) cc_final: 0.8926 (mt0) REVERT: T 206 GLN cc_start: 0.8149 (tm-30) cc_final: 0.7366 (tm-30) REVERT: T 332 PHE cc_start: 0.8917 (m-10) cc_final: 0.8189 (m-80) REVERT: T 437 SER cc_start: 0.9463 (t) cc_final: 0.9104 (p) REVERT: T 442 ASN cc_start: 0.9096 (t0) cc_final: 0.8757 (t0) REVERT: T 462 ASN cc_start: 0.8696 (m-40) cc_final: 0.7681 (m-40) REVERT: T 475 GLN cc_start: 0.9188 (tp40) cc_final: 0.8965 (tp-100) REVERT: U 6 ASN cc_start: 0.8005 (p0) cc_final: 0.7772 (p0) REVERT: U 16 ARG cc_start: 0.3764 (ttt180) cc_final: 0.3249 (ttt180) REVERT: U 23 ASN cc_start: 0.9411 (m-40) cc_final: 0.9211 (m110) REVERT: U 54 LEU cc_start: 0.9663 (mm) cc_final: 0.9431 (mm) REVERT: U 57 GLN cc_start: 0.9075 (mt0) cc_final: 0.8760 (mt0) REVERT: U 65 THR cc_start: 0.9618 (p) cc_final: 0.9367 (p) REVERT: U 66 ARG cc_start: 0.9029 (mmm160) cc_final: 0.8314 (mmm-85) REVERT: U 69 ASN cc_start: 0.9272 (m-40) cc_final: 0.8925 (m110) REVERT: U 90 GLN cc_start: 0.9568 (pt0) cc_final: 0.9291 (pt0) REVERT: U 116 VAL cc_start: 0.9429 (t) cc_final: 0.9216 (p) REVERT: U 152 ASN cc_start: 0.8645 (m-40) cc_final: 0.8431 (m-40) REVERT: U 155 GLU cc_start: 0.8834 (tp30) cc_final: 0.8578 (tp30) REVERT: U 273 ASP cc_start: 0.8531 (t70) cc_final: 0.8307 (t70) REVERT: U 418 ASP cc_start: 0.9102 (t0) cc_final: 0.8892 (t0) REVERT: U 424 ASN cc_start: 0.9352 (m-40) cc_final: 0.8799 (m110) REVERT: U 427 LYS cc_start: 0.9382 (pttm) cc_final: 0.9053 (pttp) REVERT: U 438 GLU cc_start: 0.8343 (tp30) cc_final: 0.7868 (tp30) REVERT: U 461 LYS cc_start: 0.9296 (ttpt) cc_final: 0.8949 (tmmt) REVERT: U 466 GLN cc_start: 0.8729 (mm110) cc_final: 0.8438 (mm110) REVERT: V 114 LYS cc_start: 0.9442 (ptmt) cc_final: 0.9223 (ptmm) REVERT: V 132 PHE cc_start: 0.8828 (t80) cc_final: 0.8258 (t80) REVERT: V 240 PHE cc_start: 0.9060 (p90) cc_final: 0.8705 (p90) REVERT: V 252 LEU cc_start: 0.8134 (mp) cc_final: 0.7907 (mm) REVERT: V 254 PHE cc_start: 0.9401 (p90) cc_final: 0.9048 (p90) REVERT: V 309 PHE cc_start: 0.8916 (m-80) cc_final: 0.8504 (m-80) REVERT: V 324 LYS cc_start: 0.9050 (mppt) cc_final: 0.8539 (mppt) REVERT: V 354 TYR cc_start: 0.8276 (p90) cc_final: 0.8017 (p90) REVERT: V 406 ASP cc_start: 0.8861 (t0) cc_final: 0.8658 (t0) REVERT: V 467 GLN cc_start: 0.9409 (mm-40) cc_final: 0.9143 (mm-40) REVERT: V 472 ILE cc_start: 0.9354 (mm) cc_final: 0.9068 (mm) REVERT: V 475 GLN cc_start: 0.8996 (tp40) cc_final: 0.8645 (tp-100) REVERT: W 23 ASN cc_start: 0.9496 (m110) cc_final: 0.9275 (m110) REVERT: W 52 ASN cc_start: 0.9331 (m110) cc_final: 0.9082 (m110) REVERT: W 142 PHE cc_start: 0.6698 (t80) cc_final: 0.5582 (t80) REVERT: W 219 LYS cc_start: 0.9473 (ptpt) cc_final: 0.9075 (ptpt) REVERT: W 224 LYS cc_start: 0.9360 (mmpt) cc_final: 0.9018 (mmmt) REVERT: W 358 ASN cc_start: 0.8477 (t0) cc_final: 0.7956 (t0) REVERT: W 462 ASN cc_start: 0.8714 (m-40) cc_final: 0.7788 (m110) REVERT: X 21 SER cc_start: 0.9426 (m) cc_final: 0.8966 (p) REVERT: X 23 ASN cc_start: 0.9205 (m110) cc_final: 0.8804 (m110) REVERT: X 30 GLN cc_start: 0.9072 (tm-30) cc_final: 0.8485 (tm-30) REVERT: X 91 ARG cc_start: 0.9366 (tpt-90) cc_final: 0.8824 (mmm160) REVERT: X 108 ASP cc_start: 0.7907 (m-30) cc_final: 0.7644 (m-30) REVERT: X 114 LYS cc_start: 0.9531 (ptmm) cc_final: 0.9319 (ptmt) REVERT: X 305 GLU cc_start: 0.8514 (tt0) cc_final: 0.8060 (tt0) REVERT: X 333 GLU cc_start: 0.8826 (tp30) cc_final: 0.8461 (tp30) REVERT: X 354 TYR cc_start: 0.8995 (p90) cc_final: 0.8108 (p90) REVERT: X 466 GLN cc_start: 0.9342 (mm110) cc_final: 0.8766 (tp40) REVERT: Y 38 ILE cc_start: 0.8433 (pt) cc_final: 0.7518 (mm) REVERT: Y 44 ASP cc_start: 0.8288 (m-30) cc_final: 0.7760 (m-30) REVERT: Y 52 ASN cc_start: 0.9602 (m-40) cc_final: 0.9225 (m110) REVERT: Y 56 ASN cc_start: 0.9452 (m110) cc_final: 0.9208 (m110) REVERT: Y 83 GLN cc_start: 0.9530 (tp40) cc_final: 0.9309 (tp40) REVERT: Y 86 THR cc_start: 0.9249 (t) cc_final: 0.8962 (t) REVERT: Y 88 ILE cc_start: 0.9447 (mm) cc_final: 0.9210 (mm) REVERT: Y 128 ASP cc_start: 0.9089 (m-30) cc_final: 0.8780 (m-30) REVERT: Y 163 ASN cc_start: 0.8625 (t0) cc_final: 0.8418 (t0) REVERT: Y 354 TYR cc_start: 0.8642 (p90) cc_final: 0.7558 (p90) REVERT: Y 466 GLN cc_start: 0.9267 (tp40) cc_final: 0.8606 (tp40) REVERT: Z 8 ASN cc_start: 0.8807 (p0) cc_final: 0.8561 (p0) REVERT: Z 23 ASN cc_start: 0.9466 (m110) cc_final: 0.9249 (m110) REVERT: Z 44 ASP cc_start: 0.8320 (t0) cc_final: 0.8107 (t0) REVERT: Z 69 ASN cc_start: 0.8850 (m-40) cc_final: 0.7895 (m-40) REVERT: Z 119 GLN cc_start: 0.9524 (mm-40) cc_final: 0.9216 (mm110) REVERT: Z 154 TYR cc_start: 0.8405 (m-10) cc_final: 0.8177 (m-10) REVERT: Z 273 ASP cc_start: 0.9335 (m-30) cc_final: 0.8999 (t0) REVERT: Z 284 LYS cc_start: 0.8610 (mmtt) cc_final: 0.7932 (mmmt) REVERT: Z 354 TYR cc_start: 0.9208 (p90) cc_final: 0.8463 (p90) REVERT: Z 446 ARG cc_start: 0.8822 (mpp80) cc_final: 0.8436 (mpp80) REVERT: Z 462 ASN cc_start: 0.9187 (m-40) cc_final: 0.8946 (m-40) REVERT: a 23 ASN cc_start: 0.9413 (m-40) cc_final: 0.9148 (t0) REVERT: a 37 ARG cc_start: 0.8936 (ptm160) cc_final: 0.8169 (ptm160) REVERT: a 44 ASP cc_start: 0.9003 (t0) cc_final: 0.8301 (t0) REVERT: a 49 GLN cc_start: 0.9392 (tp40) cc_final: 0.9007 (tm-30) REVERT: a 69 ASN cc_start: 0.9306 (m-40) cc_final: 0.8861 (m110) REVERT: a 76 GLN cc_start: 0.8893 (tp40) cc_final: 0.8414 (mm-40) REVERT: a 98 GLN cc_start: 0.9271 (tp-100) cc_final: 0.9064 (tp40) REVERT: a 155 GLU cc_start: 0.9241 (tp30) cc_final: 0.8538 (tp30) REVERT: a 413 ASP cc_start: 0.9100 (t0) cc_final: 0.8869 (t0) REVERT: a 444 ARG cc_start: 0.9598 (ttt180) cc_final: 0.9268 (ttm-80) REVERT: a 463 GLN cc_start: 0.9355 (pm20) cc_final: 0.9087 (pm20) REVERT: a 467 GLN cc_start: 0.9012 (tt0) cc_final: 0.8715 (tt0) REVERT: b 6 ASN cc_start: 0.8550 (p0) cc_final: 0.8085 (p0) REVERT: b 26 ASN cc_start: 0.9265 (m-40) cc_final: 0.9028 (m110) REVERT: b 42 LYS cc_start: 0.8762 (ptpp) cc_final: 0.8487 (ptpp) REVERT: b 58 ILE cc_start: 0.9208 (pt) cc_final: 0.8988 (pt) REVERT: b 66 ARG cc_start: 0.9170 (mmm160) cc_final: 0.8780 (mmm160) REVERT: b 76 GLN cc_start: 0.9255 (tp40) cc_final: 0.8739 (tp40) REVERT: b 79 GLU cc_start: 0.8458 (tp30) cc_final: 0.8173 (tp30) REVERT: b 114 LYS cc_start: 0.9584 (pttt) cc_final: 0.9368 (pttt) REVERT: b 128 ASP cc_start: 0.9311 (t0) cc_final: 0.8773 (m-30) REVERT: b 136 LYS cc_start: 0.8446 (pttm) cc_final: 0.8191 (pttp) REVERT: b 137 LEU cc_start: 0.8871 (mt) cc_final: 0.8642 (mp) REVERT: b 224 LYS cc_start: 0.9504 (mmtt) cc_final: 0.9140 (mttt) REVERT: b 225 MET cc_start: 0.9018 (mmp) cc_final: 0.8670 (mmp) REVERT: b 254 PHE cc_start: 0.9561 (p90) cc_final: 0.9251 (p90) REVERT: b 285 LEU cc_start: 0.9282 (mm) cc_final: 0.8984 (mm) REVERT: b 305 GLU cc_start: 0.8470 (pm20) cc_final: 0.8231 (pm20) REVERT: b 439 ASN cc_start: 0.9094 (OUTLIER) cc_final: 0.8721 (t0) REVERT: b 442 ASN cc_start: 0.9185 (t0) cc_final: 0.8896 (t0) REVERT: b 446 ARG cc_start: 0.8894 (mtp-110) cc_final: 0.8028 (mtm110) REVERT: b 488 ARG cc_start: 0.6917 (mpt180) cc_final: 0.6569 (mmt-90) REVERT: c 17 ASN cc_start: 0.9277 (m110) cc_final: 0.8922 (m-40) REVERT: c 42 LYS cc_start: 0.9001 (pttm) cc_final: 0.8525 (pttt) REVERT: c 44 ASP cc_start: 0.8484 (t0) cc_final: 0.8090 (t0) REVERT: c 69 ASN cc_start: 0.9339 (m-40) cc_final: 0.8867 (t0) REVERT: c 126 ILE cc_start: 0.9320 (mm) cc_final: 0.8984 (mm) REVERT: c 209 ASN cc_start: 0.9134 (m-40) cc_final: 0.8908 (m-40) REVERT: c 276 ASP cc_start: 0.9546 (p0) cc_final: 0.9319 (p0) REVERT: c 324 LYS cc_start: 0.9233 (mppt) cc_final: 0.8686 (mppt) REVERT: c 418 ASP cc_start: 0.9034 (t0) cc_final: 0.8626 (m-30) REVERT: c 463 GLN cc_start: 0.9067 (pm20) cc_final: 0.8855 (pm20) REVERT: c 467 GLN cc_start: 0.9541 (mt0) cc_final: 0.9188 (mt0) REVERT: c 481 GLN cc_start: 0.8921 (tm-30) cc_final: 0.8649 (tm-30) REVERT: d 31 ARG cc_start: 0.9021 (mtt180) cc_final: 0.8544 (mtm-85) REVERT: d 62 ASN cc_start: 0.9346 (m-40) cc_final: 0.9024 (m110) REVERT: d 76 GLN cc_start: 0.9032 (tt0) cc_final: 0.8781 (tt0) REVERT: d 91 ARG cc_start: 0.9420 (tpp80) cc_final: 0.8860 (tpp80) REVERT: d 119 GLN cc_start: 0.9251 (mm-40) cc_final: 0.8613 (mm-40) REVERT: d 122 GLU cc_start: 0.8795 (tp30) cc_final: 0.8318 (tp30) REVERT: d 136 LYS cc_start: 0.8966 (pttm) cc_final: 0.8567 (ptmt) REVERT: d 139 ASP cc_start: 0.6377 (p0) cc_final: 0.5789 (p0) REVERT: d 148 GLN cc_start: 0.8680 (pp30) cc_final: 0.8359 (pp30) REVERT: d 155 GLU cc_start: 0.8065 (tm-30) cc_final: 0.6988 (tm-30) REVERT: d 279 ASN cc_start: 0.9526 (t0) cc_final: 0.9237 (p0) REVERT: d 293 ASP cc_start: 0.8778 (p0) cc_final: 0.8513 (p0) REVERT: d 436 ILE cc_start: 0.9394 (tp) cc_final: 0.9194 (tp) REVERT: d 448 LYS cc_start: 0.9169 (tptm) cc_final: 0.8963 (tptt) REVERT: d 462 ASN cc_start: 0.9059 (m110) cc_final: 0.8753 (m110) REVERT: d 466 GLN cc_start: 0.9338 (pp30) cc_final: 0.9124 (pp30) REVERT: e 76 GLN cc_start: 0.9029 (mm-40) cc_final: 0.8513 (mm-40) REVERT: e 79 GLU cc_start: 0.7996 (tp30) cc_final: 0.7184 (tp30) REVERT: e 83 GLN cc_start: 0.9306 (mt0) cc_final: 0.8942 (mt0) REVERT: e 91 ARG cc_start: 0.9513 (tpp-160) cc_final: 0.9128 (mmm160) REVERT: e 98 GLN cc_start: 0.9104 (tm-30) cc_final: 0.8746 (tm-30) REVERT: e 208 LYS cc_start: 0.9127 (mmtt) cc_final: 0.8890 (mmmm) REVERT: e 219 LYS cc_start: 0.9757 (ptpp) cc_final: 0.9499 (mtmt) REVERT: e 418 ASP cc_start: 0.8928 (m-30) cc_final: 0.8477 (m-30) REVERT: e 431 ASP cc_start: 0.8889 (t0) cc_final: 0.8635 (t0) REVERT: e 447 ILE cc_start: 0.9549 (mm) cc_final: 0.9341 (tp) REVERT: e 463 GLN cc_start: 0.8921 (tm-30) cc_final: 0.8522 (tm-30) REVERT: f 43 ASP cc_start: 0.8971 (m-30) cc_final: 0.8258 (p0) REVERT: f 76 GLN cc_start: 0.8944 (tp40) cc_final: 0.8653 (tp40) REVERT: f 88 ILE cc_start: 0.9137 (mm) cc_final: 0.8908 (mm) REVERT: f 128 ASP cc_start: 0.9288 (t0) cc_final: 0.8992 (t0) REVERT: f 139 ASP cc_start: 0.7524 (p0) cc_final: 0.7233 (p0) REVERT: f 209 ASN cc_start: 0.9363 (m-40) cc_final: 0.8787 (t0) REVERT: f 224 LYS cc_start: 0.9147 (mtmt) cc_final: 0.8847 (mtmt) REVERT: f 404 VAL cc_start: 0.9293 (t) cc_final: 0.8824 (t) REVERT: f 427 LYS cc_start: 0.9196 (mmtt) cc_final: 0.8977 (mmtt) REVERT: f 461 LYS cc_start: 0.9357 (pptt) cc_final: 0.9098 (pptt) REVERT: g 17 ASN cc_start: 0.9092 (t0) cc_final: 0.8875 (t0) REVERT: g 34 THR cc_start: 0.8515 (t) cc_final: 0.8131 (p) REVERT: g 77 THR cc_start: 0.8625 (p) cc_final: 0.8395 (p) REVERT: g 79 GLU cc_start: 0.9006 (tp30) cc_final: 0.8461 (tp30) REVERT: g 84 GLN cc_start: 0.9159 (mm-40) cc_final: 0.8636 (tp40) REVERT: g 152 ASN cc_start: 0.8993 (m110) cc_final: 0.8776 (m-40) REVERT: g 154 TYR cc_start: 0.8141 (m-80) cc_final: 0.7748 (m-80) REVERT: g 209 ASN cc_start: 0.8368 (m-40) cc_final: 0.7825 (t0) REVERT: g 237 ARG cc_start: 0.7483 (mtp180) cc_final: 0.7169 (ttm170) REVERT: g 308 LYS cc_start: 0.9018 (ttpp) cc_final: 0.8745 (tptp) REVERT: g 354 TYR cc_start: 0.8388 (p90) cc_final: 0.8040 (p90) REVERT: g 446 ARG cc_start: 0.8634 (mpp80) cc_final: 0.8179 (mpp80) REVERT: g 461 LYS cc_start: 0.9525 (pptt) cc_final: 0.9177 (pptt) REVERT: g 475 GLN cc_start: 0.9475 (tp-100) cc_final: 0.8835 (tp-100) REVERT: g 481 GLN cc_start: 0.8966 (mp10) cc_final: 0.8008 (mt0) outliers start: 9 outliers final: 2 residues processed: 3171 average time/residue: 0.9050 time to fit residues: 5058.8372 Evaluate side-chains 2577 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2574 time to evaluate : 9.089 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1584 random chunks: chunk 1477 optimal weight: 30.0000 chunk 172 optimal weight: 8.9990 chunk 873 optimal weight: 30.0000 chunk 1119 optimal weight: 10.0000 chunk 867 optimal weight: 9.9990 chunk 1290 optimal weight: 0.9990 chunk 855 optimal weight: 0.9990 chunk 1526 optimal weight: 0.8980 chunk 955 optimal weight: 1.9990 chunk 930 optimal weight: 0.5980 chunk 704 optimal weight: 7.9990 overall best weight: 1.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 462 ASN ** B 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN ** C 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 83 GLN C 101 ASN ** C 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 358 ASN D 415 GLN ** D 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 GLN ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 277 GLN ** F 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 312 GLN ** F 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 432 ASN ** G 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 356 GLN G 415 GLN G 439 ASN ** H 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 57 GLN ** H 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 206 GLN ** H 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 428 ASN ** H 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 253 ASN ** I 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 281 ASN I 466 GLN ** J 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 19 ASN L 104 ASN L 177 ASN ** L 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 432 ASN ** M 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 17 ASN O 90 GLN ** O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 463 GLN ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 23 ASN ** P 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 113 GLN ** P 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 428 ASN P 432 ASN P 439 ASN P 463 GLN ** Q 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 84 GLN ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 326 GLN Q 415 GLN Q 432 ASN ** Q 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 462 ASN ** R 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 400 ASN R 481 GLN S 23 ASN ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 467 GLN T 76 GLN ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 383 GLN ** T 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 439 ASN V 23 ASN ** V 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 57 GLN V 69 ASN ** V 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 356 GLN ** V 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 432 ASN V 442 ASN V 466 GLN ** W 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 52 ASN ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 13 ASN ** Y 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 57 GLN ** Y 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 383 GLN Z 17 ASN Z 19 ASN ** Z 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 279 ASN Z 281 ASN ** Z 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 439 ASN a 17 ASN ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 272 GLN a 358 ASN a 439 ASN ** a 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 49 GLN b 52 ASN ** b 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 120 GLN b 277 GLN ** b 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 439 ASN ** b 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 466 GLN ** b 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 481 GLN ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 90 GLN ** c 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 439 ASN ** c 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 439 ASN e 478 GLN f 30 GLN f 162 GLN ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 415 GLN ** f 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 17 ASN ** g 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 120 GLN ** g 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 374 GLN ** g 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 81 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7881 moved from start: 0.4943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 113949 Z= 0.179 Angle : 0.661 13.014 154968 Z= 0.355 Chirality : 0.044 0.301 19437 Planarity : 0.003 0.063 20823 Dihedral : 4.983 44.825 16764 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 20.58 Ramachandran Plot: Outliers : 0.23 % Allowed : 9.30 % Favored : 90.47 % Rotamer: Outliers : 0.27 % Allowed : 1.49 % Favored : 98.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.07), residues: 15939 helix: 2.06 (0.06), residues: 6912 sheet: -1.69 (0.11), residues: 2073 loop : -2.65 (0.07), residues: 6954 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.026 0.001 PHE M 426 TYR 0.026 0.002 TYR b 154 ARG 0.012 0.001 ARG W 93 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3261 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 3254 time to evaluate : 9.221 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 36 TYR cc_start: 0.8585 (m-10) cc_final: 0.8011 (m-80) REVERT: A 43 ASP cc_start: 0.8705 (m-30) cc_final: 0.7894 (p0) REVERT: A 62 ASN cc_start: 0.9288 (m110) cc_final: 0.9002 (m110) REVERT: A 83 GLN cc_start: 0.8662 (tp40) cc_final: 0.8290 (tp40) REVERT: A 113 GLN cc_start: 0.8384 (tp40) cc_final: 0.8107 (tp40) REVERT: A 276 ASP cc_start: 0.9204 (m-30) cc_final: 0.8869 (m-30) REVERT: A 406 ASP cc_start: 0.9068 (m-30) cc_final: 0.8716 (m-30) REVERT: A 416 ARG cc_start: 0.9190 (mmm160) cc_final: 0.8573 (mmm-85) REVERT: A 425 ARG cc_start: 0.8427 (mtp85) cc_final: 0.7889 (mtp85) REVERT: A 427 LYS cc_start: 0.9479 (pttm) cc_final: 0.9278 (pttm) REVERT: A 433 LEU cc_start: 0.8960 (mm) cc_final: 0.8677 (mm) REVERT: A 438 GLU cc_start: 0.8889 (mm-30) cc_final: 0.8629 (mm-30) REVERT: A 444 ARG cc_start: 0.9182 (ttt180) cc_final: 0.8932 (ttt90) REVERT: A 463 GLN cc_start: 0.8882 (pm20) cc_final: 0.8613 (pm20) REVERT: A 473 LEU cc_start: 0.9136 (tt) cc_final: 0.8797 (tt) REVERT: A 488 ARG cc_start: 0.7530 (tpt90) cc_final: 0.7118 (tpt90) REVERT: B 23 ASN cc_start: 0.9633 (m110) cc_final: 0.9400 (m110) REVERT: B 70 ASP cc_start: 0.9144 (m-30) cc_final: 0.8873 (m-30) REVERT: B 79 GLU cc_start: 0.8997 (tm-30) cc_final: 0.8771 (tm-30) REVERT: B 136 LYS cc_start: 0.9080 (pttm) cc_final: 0.8549 (ptmt) REVERT: B 155 GLU cc_start: 0.8540 (mm-30) cc_final: 0.8144 (mm-30) REVERT: B 412 ILE cc_start: 0.9535 (mm) cc_final: 0.9157 (tp) REVERT: B 427 LYS cc_start: 0.9693 (pttp) cc_final: 0.9381 (pttm) REVERT: B 442 ASN cc_start: 0.8224 (m-40) cc_final: 0.7572 (m110) REVERT: B 455 GLU cc_start: 0.9526 (mp0) cc_final: 0.8738 (mp0) REVERT: C 30 GLN cc_start: 0.8849 (tp-100) cc_final: 0.8545 (tm-30) REVERT: C 31 ARG cc_start: 0.9028 (ptp-110) cc_final: 0.8297 (ptp-110) REVERT: C 49 GLN cc_start: 0.9359 (tp40) cc_final: 0.9061 (tm-30) REVERT: C 54 LEU cc_start: 0.9543 (mp) cc_final: 0.9144 (mt) REVERT: C 57 GLN cc_start: 0.8969 (mt0) cc_final: 0.8557 (mt0) REVERT: C 87 ASN cc_start: 0.9551 (m110) cc_final: 0.8836 (m110) REVERT: C 109 ARG cc_start: 0.6867 (mpp80) cc_final: 0.5992 (mmt90) REVERT: C 120 GLN cc_start: 0.8469 (tt0) cc_final: 0.7876 (pt0) REVERT: C 154 TYR cc_start: 0.7810 (m-80) cc_final: 0.7181 (m-80) REVERT: C 276 ASP cc_start: 0.8945 (m-30) cc_final: 0.8691 (m-30) REVERT: C 436 ILE cc_start: 0.9303 (mt) cc_final: 0.8980 (mt) REVERT: C 442 ASN cc_start: 0.9043 (t0) cc_final: 0.8754 (t0) REVERT: D 62 ASN cc_start: 0.9144 (m110) cc_final: 0.8809 (m110) REVERT: D 83 GLN cc_start: 0.9154 (tm-30) cc_final: 0.8864 (tm-30) REVERT: D 87 ASN cc_start: 0.9204 (p0) cc_final: 0.8998 (p0) REVERT: D 88 ILE cc_start: 0.9191 (mm) cc_final: 0.8404 (mm) REVERT: D 98 GLN cc_start: 0.9393 (tp40) cc_final: 0.9179 (tp-100) REVERT: D 122 GLU cc_start: 0.8612 (tm-30) cc_final: 0.7661 (tm-30) REVERT: D 125 ARG cc_start: 0.8699 (ttp80) cc_final: 0.8202 (tmm-80) REVERT: D 126 ILE cc_start: 0.8668 (mt) cc_final: 0.8297 (mt) REVERT: D 136 LYS cc_start: 0.7878 (pttm) cc_final: 0.7467 (ptpp) REVERT: D 139 ASP cc_start: 0.8729 (p0) cc_final: 0.8242 (p0) REVERT: D 206 GLN cc_start: 0.8649 (pt0) cc_final: 0.8282 (pm20) REVERT: D 225 MET cc_start: 0.8275 (ptt) cc_final: 0.8007 (ptm) REVERT: D 255 ASP cc_start: 0.8873 (p0) cc_final: 0.8347 (m-30) REVERT: D 276 ASP cc_start: 0.9269 (m-30) cc_final: 0.9042 (m-30) REVERT: D 427 LYS cc_start: 0.9408 (pttm) cc_final: 0.9061 (pttp) REVERT: D 428 ASN cc_start: 0.9424 (m110) cc_final: 0.9017 (m-40) REVERT: D 439 ASN cc_start: 0.7992 (m-40) cc_final: 0.7600 (m-40) REVERT: E 44 ASP cc_start: 0.7682 (t0) cc_final: 0.7336 (t0) REVERT: E 76 GLN cc_start: 0.8450 (tp40) cc_final: 0.7348 (tp40) REVERT: E 77 THR cc_start: 0.8404 (m) cc_final: 0.7854 (m) REVERT: E 87 ASN cc_start: 0.9110 (m-40) cc_final: 0.8821 (m110) REVERT: E 109 ARG cc_start: 0.8040 (ptp-170) cc_final: 0.6813 (mtt180) REVERT: E 122 GLU cc_start: 0.9136 (tm-30) cc_final: 0.8803 (tm-30) REVERT: E 148 GLN cc_start: 0.7968 (tt0) cc_final: 0.7560 (pm20) REVERT: E 149 VAL cc_start: 0.9352 (t) cc_final: 0.9012 (t) REVERT: E 152 ASN cc_start: 0.8903 (t0) cc_final: 0.8644 (t0) REVERT: E 155 GLU cc_start: 0.8405 (tm-30) cc_final: 0.7792 (tm-30) REVERT: E 273 ASP cc_start: 0.8522 (t0) cc_final: 0.8221 (t70) REVERT: E 284 LYS cc_start: 0.9398 (ptpp) cc_final: 0.9198 (pttp) REVERT: E 384 LYS cc_start: 0.8902 (mmmt) cc_final: 0.8142 (mmmt) REVERT: E 427 LYS cc_start: 0.9230 (pttp) cc_final: 0.8839 (pttm) REVERT: E 462 ASN cc_start: 0.8874 (m-40) cc_final: 0.8535 (m-40) REVERT: E 473 LEU cc_start: 0.9294 (mt) cc_final: 0.9066 (mt) REVERT: F 32 LEU cc_start: 0.9257 (tp) cc_final: 0.8586 (mm) REVERT: F 44 ASP cc_start: 0.5949 (t0) cc_final: 0.5615 (t70) REVERT: F 66 ARG cc_start: 0.7318 (ttm-80) cc_final: 0.6630 (tpt170) REVERT: F 76 GLN cc_start: 0.9576 (tp40) cc_final: 0.9260 (tp-100) REVERT: F 154 TYR cc_start: 0.8067 (m-80) cc_final: 0.7831 (m-80) REVERT: F 231 ASN cc_start: 0.9013 (m110) cc_final: 0.8717 (m110) REVERT: F 299 ILE cc_start: 0.8986 (mm) cc_final: 0.8493 (mp) REVERT: F 354 TYR cc_start: 0.8583 (p90) cc_final: 0.8060 (p90) REVERT: F 427 LYS cc_start: 0.9468 (pptt) cc_final: 0.9102 (pptt) REVERT: F 446 ARG cc_start: 0.8897 (mtp-110) cc_final: 0.8470 (mtp-110) REVERT: F 455 GLU cc_start: 0.8520 (tm-30) cc_final: 0.7231 (tm-30) REVERT: F 462 ASN cc_start: 0.9168 (m-40) cc_final: 0.8716 (m-40) REVERT: F 466 GLN cc_start: 0.8925 (mm-40) cc_final: 0.8629 (mm-40) REVERT: G 57 GLN cc_start: 0.8999 (tp-100) cc_final: 0.8583 (tp-100) REVERT: G 61 LEU cc_start: 0.9701 (mt) cc_final: 0.9402 (mt) REVERT: G 69 ASN cc_start: 0.9252 (m110) cc_final: 0.8620 (t0) REVERT: G 72 ILE cc_start: 0.9572 (tp) cc_final: 0.9144 (tp) REVERT: G 76 GLN cc_start: 0.9375 (mm-40) cc_final: 0.9049 (mm110) REVERT: G 98 GLN cc_start: 0.9288 (tp40) cc_final: 0.9062 (tm-30) REVERT: G 136 LYS cc_start: 0.8656 (pttm) cc_final: 0.8069 (mttt) REVERT: G 223 GLU cc_start: 0.9445 (tp30) cc_final: 0.9076 (tp30) REVERT: G 332 PHE cc_start: 0.8925 (p90) cc_final: 0.8383 (p90) REVERT: G 428 ASN cc_start: 0.8788 (m110) cc_final: 0.7926 (t0) REVERT: G 431 ASP cc_start: 0.8968 (m-30) cc_final: 0.8682 (m-30) REVERT: G 462 ASN cc_start: 0.9291 (m-40) cc_final: 0.8446 (t0) REVERT: G 484 LEU cc_start: 0.8521 (mm) cc_final: 0.8215 (mm) REVERT: H 30 GLN cc_start: 0.8628 (tm-30) cc_final: 0.8168 (tm-30) REVERT: H 31 ARG cc_start: 0.9026 (mtt180) cc_final: 0.8706 (ttm110) REVERT: H 65 THR cc_start: 0.9401 (m) cc_final: 0.9155 (m) REVERT: H 69 ASN cc_start: 0.9002 (m110) cc_final: 0.8632 (t0) REVERT: H 79 GLU cc_start: 0.8904 (tp30) cc_final: 0.8383 (tp30) REVERT: H 83 GLN cc_start: 0.7565 (tp40) cc_final: 0.6975 (tp40) REVERT: H 122 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9095 (tm-30) REVERT: H 281 ASN cc_start: 0.8821 (t0) cc_final: 0.8527 (t0) REVERT: H 332 PHE cc_start: 0.8661 (m-80) cc_final: 0.8308 (m-10) REVERT: H 427 LYS cc_start: 0.8875 (ptpp) cc_final: 0.8632 (ptpp) REVERT: H 450 THR cc_start: 0.8331 (t) cc_final: 0.7251 (t) REVERT: H 472 ILE cc_start: 0.9348 (mm) cc_final: 0.8943 (pt) REVERT: I 52 ASN cc_start: 0.9686 (m110) cc_final: 0.9463 (m110) REVERT: I 142 PHE cc_start: 0.7656 (t80) cc_final: 0.7399 (t80) REVERT: I 158 ASP cc_start: 0.8811 (p0) cc_final: 0.8207 (p0) REVERT: I 219 LYS cc_start: 0.9718 (mtmt) cc_final: 0.9378 (mttp) REVERT: I 223 GLU cc_start: 0.9667 (mp0) cc_final: 0.9343 (mp0) REVERT: I 233 SER cc_start: 0.8598 (t) cc_final: 0.8164 (p) REVERT: I 354 TYR cc_start: 0.8464 (p90) cc_final: 0.8239 (p90) REVERT: I 466 GLN cc_start: 0.9145 (mm110) cc_final: 0.8686 (tp40) REVERT: J 43 ASP cc_start: 0.8699 (m-30) cc_final: 0.7947 (p0) REVERT: J 52 ASN cc_start: 0.9300 (m110) cc_final: 0.9071 (m110) REVERT: J 58 ILE cc_start: 0.9395 (tp) cc_final: 0.9187 (tp) REVERT: J 69 ASN cc_start: 0.8969 (t0) cc_final: 0.8531 (t0) REVERT: J 77 THR cc_start: 0.8114 (m) cc_final: 0.7179 (m) REVERT: J 89 LEU cc_start: 0.9272 (tp) cc_final: 0.9000 (tp) REVERT: J 128 ASP cc_start: 0.9329 (t0) cc_final: 0.9048 (m-30) REVERT: J 152 ASN cc_start: 0.8980 (m-40) cc_final: 0.8765 (m-40) REVERT: J 305 GLU cc_start: 0.8750 (tt0) cc_final: 0.8079 (tm-30) REVERT: J 324 LYS cc_start: 0.8825 (mppt) cc_final: 0.8534 (mppt) REVERT: J 376 PHE cc_start: 0.8840 (m-10) cc_final: 0.8359 (m-10) REVERT: J 423 GLN cc_start: 0.8059 (mt0) cc_final: 0.7713 (mm-40) REVERT: J 433 LEU cc_start: 0.9185 (tp) cc_final: 0.8980 (tp) REVERT: J 461 LYS cc_start: 0.5356 (tttp) cc_final: 0.4862 (ptmt) REVERT: J 467 GLN cc_start: 0.9535 (mp10) cc_final: 0.9244 (mp10) REVERT: K 58 ILE cc_start: 0.9731 (pt) cc_final: 0.9521 (pt) REVERT: K 62 ASN cc_start: 0.8978 (m-40) cc_final: 0.8770 (m110) REVERT: K 91 ARG cc_start: 0.9377 (tpt-90) cc_final: 0.8676 (mmm160) REVERT: K 98 GLN cc_start: 0.9454 (tp40) cc_final: 0.9221 (tp-100) REVERT: K 237 ARG cc_start: 0.8926 (ttm110) cc_final: 0.8188 (ttp-110) REVERT: K 273 ASP cc_start: 0.9399 (m-30) cc_final: 0.9157 (m-30) REVERT: K 284 LYS cc_start: 0.9254 (pttm) cc_final: 0.8986 (pttm) REVERT: K 297 LEU cc_start: 0.8468 (mt) cc_final: 0.8025 (mt) REVERT: K 384 LYS cc_start: 0.9303 (mppt) cc_final: 0.8991 (tptt) REVERT: K 442 ASN cc_start: 0.9028 (t0) cc_final: 0.8507 (t0) REVERT: K 466 GLN cc_start: 0.9111 (mm110) cc_final: 0.8699 (mm-40) REVERT: L 13 ASN cc_start: 0.8429 (m-40) cc_final: 0.7816 (p0) REVERT: L 69 ASN cc_start: 0.9173 (m110) cc_final: 0.8882 (m110) REVERT: L 79 GLU cc_start: 0.8526 (tp30) cc_final: 0.8267 (tp30) REVERT: L 88 ILE cc_start: 0.9213 (mm) cc_final: 0.8951 (mm) REVERT: L 223 GLU cc_start: 0.9516 (mp0) cc_final: 0.9074 (mp0) REVERT: L 281 ASN cc_start: 0.8916 (t0) cc_final: 0.8540 (t0) REVERT: L 424 ASN cc_start: 0.9460 (m-40) cc_final: 0.8979 (m110) REVERT: L 427 LYS cc_start: 0.9438 (pttm) cc_final: 0.8598 (tppt) REVERT: L 428 ASN cc_start: 0.9128 (m-40) cc_final: 0.8877 (m-40) REVERT: L 444 ARG cc_start: 0.9276 (ttt180) cc_final: 0.8906 (ttp80) REVERT: L 475 GLN cc_start: 0.8678 (tp40) cc_final: 0.8247 (tp40) REVERT: M 19 ASN cc_start: 0.8832 (m110) cc_final: 0.8590 (p0) REVERT: M 44 ASP cc_start: 0.8196 (m-30) cc_final: 0.7950 (m-30) REVERT: M 57 GLN cc_start: 0.9544 (tp-100) cc_final: 0.9299 (tp-100) REVERT: M 61 LEU cc_start: 0.9462 (mt) cc_final: 0.9117 (mt) REVERT: M 76 GLN cc_start: 0.9283 (mm-40) cc_final: 0.8901 (mm-40) REVERT: M 91 ARG cc_start: 0.9574 (tpp80) cc_final: 0.9351 (tpm170) REVERT: M 95 LEU cc_start: 0.9607 (mt) cc_final: 0.9091 (mt) REVERT: M 122 GLU cc_start: 0.8987 (mp0) cc_final: 0.8421 (mp0) REVERT: M 254 PHE cc_start: 0.9414 (p90) cc_final: 0.8899 (p90) REVERT: M 309 PHE cc_start: 0.9374 (m-80) cc_final: 0.8988 (m-80) REVERT: M 418 ASP cc_start: 0.8434 (m-30) cc_final: 0.8072 (m-30) REVERT: M 424 ASN cc_start: 0.9291 (t0) cc_final: 0.8909 (t0) REVERT: M 444 ARG cc_start: 0.9460 (ttp-110) cc_final: 0.9122 (ttp80) REVERT: M 461 LYS cc_start: 0.9065 (tttt) cc_final: 0.8363 (ttmt) REVERT: M 481 GLN cc_start: 0.8201 (mt0) cc_final: 0.7830 (mt0) REVERT: N 21 SER cc_start: 0.9233 (m) cc_final: 0.8897 (p) REVERT: N 26 ASN cc_start: 0.9134 (m110) cc_final: 0.8823 (m110) REVERT: N 33 THR cc_start: 0.8803 (t) cc_final: 0.8537 (t) REVERT: N 43 ASP cc_start: 0.8797 (m-30) cc_final: 0.7741 (p0) REVERT: N 66 ARG cc_start: 0.9075 (mtp-110) cc_final: 0.8790 (mtm110) REVERT: N 87 ASN cc_start: 0.9247 (m110) cc_final: 0.8947 (m110) REVERT: N 158 ASP cc_start: 0.8995 (p0) cc_final: 0.8707 (p0) REVERT: N 221 ILE cc_start: 0.9259 (mt) cc_final: 0.9049 (mt) REVERT: N 225 MET cc_start: 0.8020 (ptp) cc_final: 0.7791 (ptp) REVERT: N 333 GLU cc_start: 0.9119 (tp30) cc_final: 0.8794 (tp30) REVERT: N 439 ASN cc_start: 0.8081 (m110) cc_final: 0.7868 (m-40) REVERT: N 459 LEU cc_start: 0.9458 (pp) cc_final: 0.9227 (pp) REVERT: O 26 ASN cc_start: 0.9457 (m-40) cc_final: 0.9198 (m110) REVERT: O 37 ARG cc_start: 0.8997 (tmm-80) cc_final: 0.8678 (tmm-80) REVERT: O 49 GLN cc_start: 0.9168 (tp40) cc_final: 0.8462 (tm-30) REVERT: O 76 GLN cc_start: 0.8489 (tp40) cc_final: 0.7956 (mm-40) REVERT: O 122 GLU cc_start: 0.8641 (tm-30) cc_final: 0.8356 (tm-30) REVERT: O 148 GLN cc_start: 0.8042 (tt0) cc_final: 0.7407 (pm20) REVERT: O 438 GLU cc_start: 0.8710 (tp30) cc_final: 0.8252 (tm-30) REVERT: O 451 ASP cc_start: 0.8626 (t0) cc_final: 0.8256 (t0) REVERT: O 467 GLN cc_start: 0.9303 (tt0) cc_final: 0.9058 (mm-40) REVERT: P 24 ASP cc_start: 0.9375 (m-30) cc_final: 0.9167 (m-30) REVERT: P 30 GLN cc_start: 0.8580 (tp40) cc_final: 0.8347 (tp40) REVERT: P 44 ASP cc_start: 0.6677 (t0) cc_final: 0.6344 (t70) REVERT: P 66 ARG cc_start: 0.9230 (mmm-85) cc_final: 0.8705 (mmm160) REVERT: P 79 GLU cc_start: 0.8661 (tp30) cc_final: 0.8331 (pp20) REVERT: P 84 GLN cc_start: 0.9087 (tp40) cc_final: 0.8007 (tp40) REVERT: P 91 ARG cc_start: 0.9372 (tpp80) cc_final: 0.9149 (tpp80) REVERT: P 92 ILE cc_start: 0.9571 (mm) cc_final: 0.9356 (mm) REVERT: P 113 GLN cc_start: 0.9121 (OUTLIER) cc_final: 0.8905 (mm-40) REVERT: P 114 LYS cc_start: 0.9442 (ptpp) cc_final: 0.9127 (ptmm) REVERT: P 155 GLU cc_start: 0.8990 (tp30) cc_final: 0.8372 (tp30) REVERT: P 225 MET cc_start: 0.9471 (mtp) cc_final: 0.8997 (mtm) REVERT: P 272 GLN cc_start: 0.9046 (pm20) cc_final: 0.8729 (pm20) REVERT: Q 44 ASP cc_start: 0.7825 (t0) cc_final: 0.7539 (t70) REVERT: Q 62 ASN cc_start: 0.9432 (m-40) cc_final: 0.9168 (m110) REVERT: Q 76 GLN cc_start: 0.8903 (tp40) cc_final: 0.8264 (tp40) REVERT: Q 101 ASN cc_start: 0.7363 (m110) cc_final: 0.7133 (m110) REVERT: Q 125 ARG cc_start: 0.8921 (tpt90) cc_final: 0.8705 (tpt90) REVERT: Q 276 ASP cc_start: 0.9496 (p0) cc_final: 0.8859 (p0) REVERT: Q 297 LEU cc_start: 0.8946 (tp) cc_final: 0.8600 (tp) REVERT: Q 391 ASP cc_start: 0.8974 (t0) cc_final: 0.8678 (t0) REVERT: Q 462 ASN cc_start: 0.8473 (t160) cc_final: 0.8204 (t0) REVERT: R 30 GLN cc_start: 0.8358 (tp40) cc_final: 0.8054 (tm-30) REVERT: R 31 ARG cc_start: 0.8688 (ttm170) cc_final: 0.8449 (ttm110) REVERT: R 66 ARG cc_start: 0.9360 (ttm110) cc_final: 0.8795 (ttm-80) REVERT: R 86 THR cc_start: 0.8624 (m) cc_final: 0.8416 (m) REVERT: R 135 ARG cc_start: 0.6353 (ptm-80) cc_final: 0.5912 (ptt180) REVERT: R 152 ASN cc_start: 0.8528 (t0) cc_final: 0.8130 (t0) REVERT: R 255 ASP cc_start: 0.8427 (m-30) cc_final: 0.8198 (m-30) REVERT: R 290 SER cc_start: 0.8845 (m) cc_final: 0.8616 (t) REVERT: R 300 THR cc_start: 0.8827 (m) cc_final: 0.8540 (p) REVERT: R 305 GLU cc_start: 0.8348 (mm-30) cc_final: 0.8030 (mm-30) REVERT: R 416 ARG cc_start: 0.8211 (mtp85) cc_final: 0.7741 (mtp85) REVERT: S 26 ASN cc_start: 0.9586 (m-40) cc_final: 0.9303 (m110) REVERT: S 31 ARG cc_start: 0.9050 (mtt180) cc_final: 0.8531 (mtt-85) REVERT: S 52 ASN cc_start: 0.9024 (m-40) cc_final: 0.8703 (m110) REVERT: S 76 GLN cc_start: 0.9529 (tp40) cc_final: 0.8989 (pp30) REVERT: S 92 ILE cc_start: 0.9291 (mm) cc_final: 0.8974 (mm) REVERT: S 136 LYS cc_start: 0.8532 (ptpt) cc_final: 0.8200 (pttm) REVERT: S 139 ASP cc_start: 0.7993 (p0) cc_final: 0.7301 (p0) REVERT: S 154 TYR cc_start: 0.8765 (m-80) cc_final: 0.8518 (m-10) REVERT: S 225 MET cc_start: 0.8561 (tpp) cc_final: 0.8117 (tpp) REVERT: S 384 LYS cc_start: 0.8773 (tppt) cc_final: 0.8317 (tttt) REVERT: S 400 ASN cc_start: 0.9303 (m-40) cc_final: 0.9047 (m-40) REVERT: S 418 ASP cc_start: 0.8833 (m-30) cc_final: 0.8337 (m-30) REVERT: S 428 ASN cc_start: 0.9333 (m-40) cc_final: 0.8985 (t0) REVERT: S 431 ASP cc_start: 0.8980 (t0) cc_final: 0.8623 (t0) REVERT: S 432 ASN cc_start: 0.9071 (t0) cc_final: 0.8801 (t0) REVERT: S 439 ASN cc_start: 0.8573 (m-40) cc_final: 0.8070 (m-40) REVERT: S 488 ARG cc_start: 0.8650 (mmm-85) cc_final: 0.8348 (mmm-85) REVERT: T 8 ASN cc_start: 0.8572 (p0) cc_final: 0.8318 (p0) REVERT: T 42 LYS cc_start: 0.8715 (ptpp) cc_final: 0.7151 (ptpp) REVERT: T 61 LEU cc_start: 0.9362 (mt) cc_final: 0.9110 (mt) REVERT: T 83 GLN cc_start: 0.9447 (pp30) cc_final: 0.9227 (pp30) REVERT: T 87 ASN cc_start: 0.8713 (m110) cc_final: 0.8422 (m110) REVERT: T 120 GLN cc_start: 0.9189 (mt0) cc_final: 0.8902 (mt0) REVERT: T 122 GLU cc_start: 0.9064 (tp30) cc_final: 0.8371 (tp30) REVERT: T 125 ARG cc_start: 0.8888 (ttp80) cc_final: 0.8202 (ttp80) REVERT: T 126 ILE cc_start: 0.9201 (mt) cc_final: 0.8054 (mt) REVERT: T 206 GLN cc_start: 0.8307 (tm-30) cc_final: 0.7450 (tm-30) REVERT: T 329 ASP cc_start: 0.9525 (p0) cc_final: 0.8887 (p0) REVERT: T 416 ARG cc_start: 0.9157 (mtp180) cc_final: 0.8317 (mmm-85) REVERT: T 437 SER cc_start: 0.9444 (t) cc_final: 0.9086 (p) REVERT: T 442 ASN cc_start: 0.9062 (t0) cc_final: 0.8715 (t0) REVERT: T 444 ARG cc_start: 0.9174 (tmm-80) cc_final: 0.8933 (ttm-80) REVERT: T 462 ASN cc_start: 0.8622 (m-40) cc_final: 0.7684 (m-40) REVERT: T 475 GLN cc_start: 0.9166 (tp40) cc_final: 0.8949 (tp-100) REVERT: U 6 ASN cc_start: 0.7969 (p0) cc_final: 0.7749 (p0) REVERT: U 23 ASN cc_start: 0.9377 (m-40) cc_final: 0.9169 (m110) REVERT: U 65 THR cc_start: 0.9618 (p) cc_final: 0.9404 (p) REVERT: U 69 ASN cc_start: 0.9212 (m-40) cc_final: 0.8852 (m110) REVERT: U 90 GLN cc_start: 0.9564 (pt0) cc_final: 0.9224 (pt0) REVERT: U 131 THR cc_start: 0.8320 (m) cc_final: 0.7898 (m) REVERT: U 152 ASN cc_start: 0.8484 (m-40) cc_final: 0.8282 (m-40) REVERT: U 155 GLU cc_start: 0.8705 (tp30) cc_final: 0.8352 (tp30) REVERT: U 273 ASP cc_start: 0.8556 (t70) cc_final: 0.8281 (t70) REVERT: U 329 ASP cc_start: 0.9228 (p0) cc_final: 0.8624 (p0) REVERT: U 384 LYS cc_start: 0.8870 (mmtm) cc_final: 0.8450 (mmtm) REVERT: U 406 ASP cc_start: 0.9129 (t70) cc_final: 0.8929 (t70) REVERT: U 424 ASN cc_start: 0.9334 (m-40) cc_final: 0.8366 (m-40) REVERT: U 425 ARG cc_start: 0.9138 (ttt180) cc_final: 0.8930 (ttt180) REVERT: U 427 LYS cc_start: 0.9312 (pttm) cc_final: 0.8925 (pttp) REVERT: U 438 GLU cc_start: 0.8219 (tp30) cc_final: 0.7783 (tp30) REVERT: U 446 ARG cc_start: 0.9217 (ttm-80) cc_final: 0.8878 (tpp80) REVERT: U 461 LYS cc_start: 0.9283 (ttpt) cc_final: 0.8961 (tmmt) REVERT: U 466 GLN cc_start: 0.8675 (mm110) cc_final: 0.8381 (mm-40) REVERT: V 91 ARG cc_start: 0.9474 (tpp-160) cc_final: 0.9153 (tpp-160) REVERT: V 95 LEU cc_start: 0.9250 (mt) cc_final: 0.8923 (mt) REVERT: V 132 PHE cc_start: 0.8941 (t80) cc_final: 0.8141 (t80) REVERT: V 221 ILE cc_start: 0.9155 (pt) cc_final: 0.8918 (pt) REVERT: V 240 PHE cc_start: 0.9038 (p90) cc_final: 0.8713 (p90) REVERT: V 252 LEU cc_start: 0.8062 (mp) cc_final: 0.7762 (mm) REVERT: V 254 PHE cc_start: 0.9392 (p90) cc_final: 0.8983 (p90) REVERT: V 309 PHE cc_start: 0.8870 (m-80) cc_final: 0.8477 (m-80) REVERT: V 324 LYS cc_start: 0.9041 (mppt) cc_final: 0.8466 (mppt) REVERT: V 354 TYR cc_start: 0.8125 (p90) cc_final: 0.7877 (p90) REVERT: V 431 ASP cc_start: 0.8694 (t0) cc_final: 0.8484 (t0) REVERT: V 467 GLN cc_start: 0.9402 (mm-40) cc_final: 0.9145 (mm-40) REVERT: V 472 ILE cc_start: 0.9348 (mm) cc_final: 0.9084 (mm) REVERT: V 475 GLN cc_start: 0.8983 (tp40) cc_final: 0.8638 (tp-100) REVERT: W 23 ASN cc_start: 0.9485 (m110) cc_final: 0.9240 (m110) REVERT: W 52 ASN cc_start: 0.9341 (m110) cc_final: 0.9091 (m110) REVERT: W 142 PHE cc_start: 0.6645 (t80) cc_final: 0.5527 (t80) REVERT: W 219 LYS cc_start: 0.9465 (ptpt) cc_final: 0.8999 (ptpt) REVERT: W 358 ASN cc_start: 0.8416 (t0) cc_final: 0.7903 (t0) REVERT: W 462 ASN cc_start: 0.8688 (m-40) cc_final: 0.7855 (m-40) REVERT: X 18 LEU cc_start: 0.9666 (mm) cc_final: 0.9452 (mm) REVERT: X 23 ASN cc_start: 0.9235 (m110) cc_final: 0.8809 (m110) REVERT: X 30 GLN cc_start: 0.9084 (tm-30) cc_final: 0.8500 (tm-30) REVERT: X 37 ARG cc_start: 0.8428 (ptm-80) cc_final: 0.8019 (tmm-80) REVERT: X 91 ARG cc_start: 0.9312 (tpt-90) cc_final: 0.8853 (mmm160) REVERT: X 108 ASP cc_start: 0.7622 (m-30) cc_final: 0.7389 (m-30) REVERT: X 114 LYS cc_start: 0.9521 (ptmm) cc_final: 0.9295 (ptmt) REVERT: X 333 GLU cc_start: 0.8838 (tp30) cc_final: 0.8470 (tp30) REVERT: X 354 TYR cc_start: 0.8737 (p90) cc_final: 0.8042 (p90) REVERT: X 466 GLN cc_start: 0.9285 (mm110) cc_final: 0.9054 (mm110) REVERT: Y 15 GLN cc_start: 0.8101 (mp10) cc_final: 0.7897 (mp10) REVERT: Y 38 ILE cc_start: 0.8237 (pt) cc_final: 0.7530 (mm) REVERT: Y 42 LYS cc_start: 0.8980 (ptpp) cc_final: 0.8686 (ptpt) REVERT: Y 44 ASP cc_start: 0.8208 (m-30) cc_final: 0.7687 (m-30) REVERT: Y 52 ASN cc_start: 0.9609 (m-40) cc_final: 0.9217 (m110) REVERT: Y 56 ASN cc_start: 0.9397 (m110) cc_final: 0.9139 (m110) REVERT: Y 76 GLN cc_start: 0.8720 (mp-120) cc_final: 0.8516 (mm-40) REVERT: Y 88 ILE cc_start: 0.9439 (mm) cc_final: 0.9188 (mm) REVERT: Y 91 ARG cc_start: 0.9300 (tpt90) cc_final: 0.9085 (mmm160) REVERT: Y 128 ASP cc_start: 0.9020 (m-30) cc_final: 0.8696 (m-30) REVERT: Y 309 PHE cc_start: 0.9414 (m-80) cc_final: 0.9193 (m-80) REVERT: Y 354 TYR cc_start: 0.8566 (p90) cc_final: 0.7598 (p90) REVERT: Y 363 TYR cc_start: 0.7170 (t80) cc_final: 0.6648 (t80) REVERT: Y 435 ASN cc_start: 0.8701 (m110) cc_final: 0.8298 (m110) REVERT: Y 463 GLN cc_start: 0.9021 (mt0) cc_final: 0.8766 (mt0) REVERT: Y 466 GLN cc_start: 0.9145 (tp40) cc_final: 0.8826 (mm-40) REVERT: Z 8 ASN cc_start: 0.8693 (p0) cc_final: 0.8448 (p0) REVERT: Z 69 ASN cc_start: 0.8906 (m-40) cc_final: 0.8227 (t0) REVERT: Z 91 ARG cc_start: 0.8884 (mmm160) cc_final: 0.8150 (mmm160) REVERT: Z 95 LEU cc_start: 0.9264 (pp) cc_final: 0.8995 (pp) REVERT: Z 119 GLN cc_start: 0.9480 (mm-40) cc_final: 0.9195 (mm110) REVERT: Z 244 VAL cc_start: 0.8602 (t) cc_final: 0.8095 (t) REVERT: Z 273 ASP cc_start: 0.9303 (m-30) cc_final: 0.8985 (t70) REVERT: Z 274 LEU cc_start: 0.9624 (tt) cc_final: 0.9362 (pp) REVERT: Z 284 LYS cc_start: 0.8501 (mmtt) cc_final: 0.7823 (mmmt) REVERT: Z 354 TYR cc_start: 0.9243 (p90) cc_final: 0.8423 (p90) REVERT: Z 427 LYS cc_start: 0.9588 (pttp) cc_final: 0.9287 (pttp) REVERT: Z 439 ASN cc_start: 0.8938 (m110) cc_final: 0.8609 (m110) REVERT: Z 462 ASN cc_start: 0.9167 (m-40) cc_final: 0.8894 (m-40) REVERT: Z 467 GLN cc_start: 0.9340 (mm-40) cc_final: 0.8775 (tt0) REVERT: a 19 ASN cc_start: 0.9420 (m-40) cc_final: 0.9111 (m-40) REVERT: a 23 ASN cc_start: 0.9417 (m-40) cc_final: 0.9214 (m110) REVERT: a 37 ARG cc_start: 0.8929 (ptm160) cc_final: 0.8112 (tmm-80) REVERT: a 44 ASP cc_start: 0.8947 (t0) cc_final: 0.8541 (t0) REVERT: a 49 GLN cc_start: 0.9372 (tp40) cc_final: 0.9044 (tm-30) REVERT: a 69 ASN cc_start: 0.9240 (m-40) cc_final: 0.8773 (m110) REVERT: a 76 GLN cc_start: 0.8802 (tp40) cc_final: 0.8363 (mm-40) REVERT: a 98 GLN cc_start: 0.9154 (tp-100) cc_final: 0.8953 (tp-100) REVERT: a 113 GLN cc_start: 0.8877 (tp40) cc_final: 0.8518 (tp40) REVERT: a 155 GLU cc_start: 0.9185 (tp30) cc_final: 0.8592 (tp30) REVERT: a 225 MET cc_start: 0.8764 (mtm) cc_final: 0.8468 (mtm) REVERT: a 255 ASP cc_start: 0.9167 (m-30) cc_final: 0.8808 (m-30) REVERT: a 391 ASP cc_start: 0.9160 (t0) cc_final: 0.8894 (t0) REVERT: a 444 ARG cc_start: 0.9564 (ttt180) cc_final: 0.9215 (ttm170) REVERT: a 463 GLN cc_start: 0.9292 (pm20) cc_final: 0.9081 (pm20) REVERT: b 26 ASN cc_start: 0.9267 (m-40) cc_final: 0.9013 (m-40) REVERT: b 58 ILE cc_start: 0.9160 (pt) cc_final: 0.8916 (pt) REVERT: b 66 ARG cc_start: 0.9160 (mmm160) cc_final: 0.8763 (mmm160) REVERT: b 76 GLN cc_start: 0.9270 (tp40) cc_final: 0.8827 (tp40) REVERT: b 79 GLU cc_start: 0.8417 (tp30) cc_final: 0.7626 (tp30) REVERT: b 114 LYS cc_start: 0.9577 (pttt) cc_final: 0.9373 (pttt) REVERT: b 128 ASP cc_start: 0.9280 (t0) cc_final: 0.8710 (m-30) REVERT: b 224 LYS cc_start: 0.9483 (mmtt) cc_final: 0.9081 (mttt) REVERT: b 225 MET cc_start: 0.8994 (mmp) cc_final: 0.8689 (mmp) REVERT: b 254 PHE cc_start: 0.9512 (p90) cc_final: 0.9183 (p90) REVERT: b 273 ASP cc_start: 0.9065 (m-30) cc_final: 0.8685 (t0) REVERT: b 285 LEU cc_start: 0.9264 (mm) cc_final: 0.8981 (mm) REVERT: b 305 GLU cc_start: 0.8479 (pm20) cc_final: 0.8246 (pm20) REVERT: b 416 ARG cc_start: 0.9141 (mtp180) cc_final: 0.8604 (mmm-85) REVERT: b 481 GLN cc_start: 0.8783 (OUTLIER) cc_final: 0.8521 (pp30) REVERT: b 488 ARG cc_start: 0.6816 (mpt180) cc_final: 0.6357 (mmt-90) REVERT: c 17 ASN cc_start: 0.9258 (m110) cc_final: 0.8910 (m-40) REVERT: c 42 LYS cc_start: 0.9105 (pttm) cc_final: 0.8735 (pttt) REVERT: c 44 ASP cc_start: 0.8466 (t0) cc_final: 0.8052 (t0) REVERT: c 53 ARG cc_start: 0.8766 (mtp180) cc_final: 0.8507 (mtp85) REVERT: c 69 ASN cc_start: 0.9325 (m-40) cc_final: 0.8852 (t0) REVERT: c 90 GLN cc_start: 0.9143 (pt0) cc_final: 0.8805 (pt0) REVERT: c 126 ILE cc_start: 0.9300 (mm) cc_final: 0.8961 (mm) REVERT: c 209 ASN cc_start: 0.9140 (m-40) cc_final: 0.8934 (m-40) REVERT: c 276 ASP cc_start: 0.9545 (p0) cc_final: 0.9311 (p0) REVERT: c 324 LYS cc_start: 0.9187 (mppt) cc_final: 0.8852 (mppt) REVERT: c 332 PHE cc_start: 0.7821 (t80) cc_final: 0.7287 (t80) REVERT: c 396 ASP cc_start: 0.8520 (p0) cc_final: 0.8205 (p0) REVERT: c 418 ASP cc_start: 0.8944 (t0) cc_final: 0.8679 (m-30) REVERT: c 446 ARG cc_start: 0.8908 (mtt90) cc_final: 0.8593 (mtm-85) REVERT: c 467 GLN cc_start: 0.9465 (mt0) cc_final: 0.9044 (mt0) REVERT: c 481 GLN cc_start: 0.8832 (tm-30) cc_final: 0.8554 (tm-30) REVERT: d 31 ARG cc_start: 0.9058 (mtt180) cc_final: 0.8753 (mtt-85) REVERT: d 62 ASN cc_start: 0.9359 (m-40) cc_final: 0.9042 (m110) REVERT: d 76 GLN cc_start: 0.9106 (tt0) cc_final: 0.8763 (tt0) REVERT: d 98 GLN cc_start: 0.9224 (tp40) cc_final: 0.8973 (tm-30) REVERT: d 119 GLN cc_start: 0.9117 (mm-40) cc_final: 0.8652 (mm-40) REVERT: d 122 GLU cc_start: 0.8784 (tp30) cc_final: 0.8329 (tp30) REVERT: d 125 ARG cc_start: 0.9089 (ttp80) cc_final: 0.8122 (tmm-80) REVERT: d 126 ILE cc_start: 0.9398 (mt) cc_final: 0.9197 (mt) REVERT: d 132 PHE cc_start: 0.7885 (t80) cc_final: 0.7599 (t80) REVERT: d 136 LYS cc_start: 0.9004 (pttm) cc_final: 0.8553 (ptmt) REVERT: d 139 ASP cc_start: 0.6106 (p0) cc_final: 0.5424 (p0) REVERT: d 148 GLN cc_start: 0.8682 (pp30) cc_final: 0.8353 (pp30) REVERT: d 155 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7014 (tm-30) REVERT: d 223 GLU cc_start: 0.9640 (mp0) cc_final: 0.9415 (mp0) REVERT: d 284 LYS cc_start: 0.9486 (mmtm) cc_final: 0.9256 (mmtm) REVERT: d 293 ASP cc_start: 0.8724 (p0) cc_final: 0.8468 (p0) REVERT: d 462 ASN cc_start: 0.8980 (m110) cc_final: 0.8697 (m110) REVERT: d 464 VAL cc_start: 0.9511 (t) cc_final: 0.9246 (t) REVERT: e 69 ASN cc_start: 0.9356 (m-40) cc_final: 0.8844 (t0) REVERT: e 76 GLN cc_start: 0.8965 (mm-40) cc_final: 0.8442 (mm-40) REVERT: e 79 GLU cc_start: 0.8115 (tp30) cc_final: 0.7616 (tp30) REVERT: e 83 GLN cc_start: 0.9361 (mt0) cc_final: 0.9078 (mt0) REVERT: e 91 ARG cc_start: 0.9489 (tpp-160) cc_final: 0.9138 (mmm160) REVERT: e 95 LEU cc_start: 0.9576 (pp) cc_final: 0.9326 (pp) REVERT: e 98 GLN cc_start: 0.9060 (tm-30) cc_final: 0.8729 (tm-30) REVERT: e 208 LYS cc_start: 0.9138 (mmtt) cc_final: 0.8908 (mmmm) REVERT: e 219 LYS cc_start: 0.9737 (ptpp) cc_final: 0.9485 (mtmt) REVERT: e 418 ASP cc_start: 0.8912 (m-30) cc_final: 0.8448 (m-30) REVERT: e 431 ASP cc_start: 0.8886 (t0) cc_final: 0.8652 (t0) REVERT: e 463 GLN cc_start: 0.8863 (tm-30) cc_final: 0.8481 (tm-30) REVERT: e 475 GLN cc_start: 0.8953 (mm-40) cc_final: 0.8752 (mm-40) REVERT: f 43 ASP cc_start: 0.8955 (m-30) cc_final: 0.8283 (p0) REVERT: f 76 GLN cc_start: 0.8922 (tp40) cc_final: 0.8636 (tp40) REVERT: f 88 ILE cc_start: 0.9133 (mm) cc_final: 0.8885 (mm) REVERT: f 139 ASP cc_start: 0.7540 (p0) cc_final: 0.7317 (p0) REVERT: f 142 PHE cc_start: 0.6525 (t80) cc_final: 0.6248 (t80) REVERT: f 209 ASN cc_start: 0.9341 (m-40) cc_final: 0.8768 (t0) REVERT: f 224 LYS cc_start: 0.9185 (mtmt) cc_final: 0.8837 (mtmt) REVERT: f 361 THR cc_start: 0.8956 (p) cc_final: 0.8501 (p) REVERT: f 461 LYS cc_start: 0.9408 (pptt) cc_final: 0.9118 (pptt) REVERT: f 488 ARG cc_start: 0.7591 (mmm160) cc_final: 0.7389 (mmm160) REVERT: g 34 THR cc_start: 0.8474 (t) cc_final: 0.8111 (p) REVERT: g 77 THR cc_start: 0.8668 (p) cc_final: 0.8443 (p) REVERT: g 79 GLU cc_start: 0.9151 (tp30) cc_final: 0.8634 (tp30) REVERT: g 152 ASN cc_start: 0.8964 (m110) cc_final: 0.8740 (m-40) REVERT: g 154 TYR cc_start: 0.7955 (m-80) cc_final: 0.7563 (m-80) REVERT: g 209 ASN cc_start: 0.8392 (m-40) cc_final: 0.7893 (t0) REVERT: g 442 ASN cc_start: 0.8725 (t0) cc_final: 0.8379 (t0) REVERT: g 461 LYS cc_start: 0.9522 (pptt) cc_final: 0.9157 (pptt) REVERT: g 475 GLN cc_start: 0.9445 (tp-100) cc_final: 0.8778 (tp-100) REVERT: g 481 GLN cc_start: 0.8853 (mp10) cc_final: 0.8014 (mt0) outliers start: 7 outliers final: 0 residues processed: 3258 average time/residue: 0.9109 time to fit residues: 5220.9480 Evaluate side-chains 2618 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2616 time to evaluate : 9.131 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1584 random chunks: chunk 944 optimal weight: 6.9990 chunk 609 optimal weight: 7.9990 chunk 911 optimal weight: 0.2980 chunk 459 optimal weight: 8.9990 chunk 299 optimal weight: 0.9980 chunk 295 optimal weight: 8.9990 chunk 970 optimal weight: 4.9990 chunk 1040 optimal weight: 7.9990 chunk 754 optimal weight: 30.0000 chunk 142 optimal weight: 5.9990 chunk 1200 optimal weight: 7.9990 overall best weight: 3.8586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 462 ASN ** A 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN ** C 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 83 GLN ** C 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 57 GLN ** E 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 120 GLN ** E 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 83 GLN ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 277 GLN ** F 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 432 ASN ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 439 ASN ** H 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 312 GLN ** H 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 462 ASN ** H 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 253 ASN ** I 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 423 GLN ** J 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 358 ASN ** J 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 56 ASN ** K 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 19 ASN ** L 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 374 GLN L 462 ASN ** L 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 467 GLN ** M 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 432 ASN M 442 ASN ** N 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 424 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 200 ASN ** O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 428 ASN P 432 ASN P 439 ASN P 462 ASN Q 57 GLN ** Q 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 326 GLN ** Q 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 462 ASN Q 475 GLN ** R 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 17 ASN S 23 ASN ** S 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 463 GLN ** S 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 GLN ** T 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 439 ASN ** V 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 57 GLN V 90 GLN ** V 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 432 ASN ** W 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 415 GLN ** W 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 162 GLN ** X 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 467 GLN Y 13 ASN ** Y 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 83 GLN ** Y 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 104 ASN ** Z 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 467 GLN b 52 ASN ** b 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 277 GLN b 439 ASN ** b 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 90 GLN ** c 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 439 ASN c 462 ASN ** d 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 90 GLN ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 439 ASN ** f 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 432 ASN ** f 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 83 GLN g 356 GLN g 432 ASN ** g 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7947 moved from start: 0.5262 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 113949 Z= 0.245 Angle : 0.684 14.474 154968 Z= 0.375 Chirality : 0.044 0.349 19437 Planarity : 0.004 0.092 20823 Dihedral : 5.090 39.501 16764 Min Nonbonded Distance : 1.831 Molprobity Statistics. All-atom Clashscore : 24.73 Ramachandran Plot: Outliers : 0.23 % Allowed : 10.50 % Favored : 89.27 % Rotamer: Outliers : 0.24 % Allowed : 0.97 % Favored : 98.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.67 (0.07), residues: 15939 helix: 2.01 (0.06), residues: 6901 sheet: -1.81 (0.10), residues: 2313 loop : -2.72 (0.07), residues: 6725 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.035 0.002 PHE D 426 TYR 0.037 0.003 TYR b 154 ARG 0.012 0.001 ARG B 125 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3120 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 3116 time to evaluate : 9.271 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 36 TYR cc_start: 0.8574 (m-10) cc_final: 0.7996 (m-80) REVERT: A 43 ASP cc_start: 0.8850 (m-30) cc_final: 0.8082 (p0) REVERT: A 62 ASN cc_start: 0.9312 (m110) cc_final: 0.9086 (m110) REVERT: A 95 LEU cc_start: 0.8938 (mt) cc_final: 0.8352 (mt) REVERT: A 98 GLN cc_start: 0.9334 (pt0) cc_final: 0.8977 (pp30) REVERT: A 113 GLN cc_start: 0.8486 (tp40) cc_final: 0.8214 (tp40) REVERT: A 276 ASP cc_start: 0.9215 (m-30) cc_final: 0.8885 (m-30) REVERT: A 406 ASP cc_start: 0.9068 (m-30) cc_final: 0.8703 (m-30) REVERT: A 433 LEU cc_start: 0.9026 (mm) cc_final: 0.8757 (mm) REVERT: A 438 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8698 (mm-30) REVERT: A 444 ARG cc_start: 0.9214 (ttt180) cc_final: 0.8945 (ttt90) REVERT: A 463 GLN cc_start: 0.8927 (pm20) cc_final: 0.8722 (pm20) REVERT: B 23 ASN cc_start: 0.9627 (m110) cc_final: 0.9402 (m110) REVERT: B 70 ASP cc_start: 0.9110 (m-30) cc_final: 0.8829 (m-30) REVERT: B 79 GLU cc_start: 0.9041 (tm-30) cc_final: 0.8801 (tm-30) REVERT: B 125 ARG cc_start: 0.9388 (ttp80) cc_final: 0.9137 (ttp80) REVERT: B 136 LYS cc_start: 0.9135 (pttm) cc_final: 0.8695 (ptmt) REVERT: B 155 GLU cc_start: 0.8617 (mm-30) cc_final: 0.8267 (mm-30) REVERT: B 412 ILE cc_start: 0.9514 (mm) cc_final: 0.9118 (tp) REVERT: B 442 ASN cc_start: 0.8497 (m-40) cc_final: 0.7897 (m110) REVERT: B 455 GLU cc_start: 0.9517 (mp0) cc_final: 0.8703 (mp0) REVERT: C 30 GLN cc_start: 0.8858 (tp-100) cc_final: 0.8544 (tm-30) REVERT: C 31 ARG cc_start: 0.9134 (ptp-110) cc_final: 0.8619 (ptp90) REVERT: C 49 GLN cc_start: 0.9363 (tp40) cc_final: 0.9047 (tm-30) REVERT: C 54 LEU cc_start: 0.9562 (mp) cc_final: 0.9128 (pp) REVERT: C 57 GLN cc_start: 0.9022 (mt0) cc_final: 0.8623 (mt0) REVERT: C 87 ASN cc_start: 0.9556 (m110) cc_final: 0.8818 (m110) REVERT: C 154 TYR cc_start: 0.8042 (m-80) cc_final: 0.7404 (m-80) REVERT: C 276 ASP cc_start: 0.8953 (m-30) cc_final: 0.8687 (m-30) REVERT: C 427 LYS cc_start: 0.9468 (tttt) cc_final: 0.9090 (ptpp) REVERT: C 436 ILE cc_start: 0.9329 (mt) cc_final: 0.9012 (mt) REVERT: D 62 ASN cc_start: 0.9182 (m110) cc_final: 0.8857 (m110) REVERT: D 82 LEU cc_start: 0.9205 (mm) cc_final: 0.8516 (tp) REVERT: D 83 GLN cc_start: 0.9218 (tm-30) cc_final: 0.8830 (tm-30) REVERT: D 87 ASN cc_start: 0.9326 (p0) cc_final: 0.8996 (p0) REVERT: D 88 ILE cc_start: 0.9179 (mm) cc_final: 0.8434 (mm) REVERT: D 98 GLN cc_start: 0.9453 (tp40) cc_final: 0.9105 (tp-100) REVERT: D 122 GLU cc_start: 0.8689 (tm-30) cc_final: 0.7690 (tm-30) REVERT: D 123 LEU cc_start: 0.9228 (tt) cc_final: 0.8986 (tp) REVERT: D 125 ARG cc_start: 0.8713 (ttp80) cc_final: 0.8252 (tmm-80) REVERT: D 126 ILE cc_start: 0.8714 (mt) cc_final: 0.8311 (mt) REVERT: D 136 LYS cc_start: 0.7942 (pttm) cc_final: 0.7671 (ptpp) REVERT: D 137 LEU cc_start: 0.8260 (tp) cc_final: 0.7953 (mm) REVERT: D 139 ASP cc_start: 0.8907 (p0) cc_final: 0.8402 (p0) REVERT: D 206 GLN cc_start: 0.8769 (pt0) cc_final: 0.8405 (pm20) REVERT: D 225 MET cc_start: 0.8328 (ptt) cc_final: 0.8083 (ptm) REVERT: D 255 ASP cc_start: 0.8894 (p0) cc_final: 0.8360 (m-30) REVERT: D 276 ASP cc_start: 0.9320 (m-30) cc_final: 0.9070 (m-30) REVERT: D 391 ASP cc_start: 0.8992 (t0) cc_final: 0.8685 (t0) REVERT: D 427 LYS cc_start: 0.9448 (pttm) cc_final: 0.9076 (pttm) REVERT: D 428 ASN cc_start: 0.9452 (m110) cc_final: 0.9121 (m110) REVERT: D 484 LEU cc_start: 0.8997 (mm) cc_final: 0.8671 (mm) REVERT: E 16 ARG cc_start: 0.0850 (ttt180) cc_final: 0.0474 (ttt180) REVERT: E 26 ASN cc_start: 0.9375 (m110) cc_final: 0.9170 (m110) REVERT: E 44 ASP cc_start: 0.7859 (t0) cc_final: 0.7416 (t0) REVERT: E 76 GLN cc_start: 0.8161 (tp40) cc_final: 0.7424 (tp40) REVERT: E 77 THR cc_start: 0.8411 (m) cc_final: 0.7907 (m) REVERT: E 87 ASN cc_start: 0.9130 (m-40) cc_final: 0.8839 (m110) REVERT: E 109 ARG cc_start: 0.8321 (ptp-170) cc_final: 0.7057 (mtt180) REVERT: E 122 GLU cc_start: 0.9173 (tm-30) cc_final: 0.8807 (tm-30) REVERT: E 148 GLN cc_start: 0.7885 (tt0) cc_final: 0.7604 (pm20) REVERT: E 149 VAL cc_start: 0.9403 (t) cc_final: 0.9040 (t) REVERT: E 152 ASN cc_start: 0.8985 (t0) cc_final: 0.8719 (t0) REVERT: E 155 GLU cc_start: 0.8473 (tm-30) cc_final: 0.7884 (tm-30) REVERT: E 273 ASP cc_start: 0.8680 (t0) cc_final: 0.8389 (t70) REVERT: E 363 TYR cc_start: 0.7126 (p90) cc_final: 0.6868 (p90) REVERT: E 384 LYS cc_start: 0.8904 (mmmt) cc_final: 0.8404 (mmtm) REVERT: E 427 LYS cc_start: 0.9250 (pttp) cc_final: 0.8856 (pttm) REVERT: E 462 ASN cc_start: 0.8843 (m-40) cc_final: 0.8555 (m-40) REVERT: F 44 ASP cc_start: 0.6124 (t0) cc_final: 0.5815 (t70) REVERT: F 66 ARG cc_start: 0.7325 (ttm-80) cc_final: 0.6640 (tpt170) REVERT: F 76 GLN cc_start: 0.9599 (tp40) cc_final: 0.9298 (tp-100) REVERT: F 152 ASN cc_start: 0.8468 (m110) cc_final: 0.8217 (m-40) REVERT: F 231 ASN cc_start: 0.9040 (m110) cc_final: 0.8719 (m110) REVERT: F 423 GLN cc_start: 0.8928 (mm-40) cc_final: 0.8718 (mm-40) REVERT: F 446 ARG cc_start: 0.8927 (mtp-110) cc_final: 0.8482 (mtp-110) REVERT: F 461 LYS cc_start: 0.4267 (tttp) cc_final: 0.3956 (pttp) REVERT: F 462 ASN cc_start: 0.9244 (m-40) cc_final: 0.8711 (m-40) REVERT: G 42 LYS cc_start: 0.8547 (ptpt) cc_final: 0.8100 (ptpp) REVERT: G 57 GLN cc_start: 0.9058 (tp-100) cc_final: 0.8654 (tp-100) REVERT: G 61 LEU cc_start: 0.9734 (mt) cc_final: 0.9449 (mt) REVERT: G 69 ASN cc_start: 0.9232 (m110) cc_final: 0.8644 (t0) REVERT: G 98 GLN cc_start: 0.9316 (tp40) cc_final: 0.9097 (tm-30) REVERT: G 136 LYS cc_start: 0.8686 (pttm) cc_final: 0.8096 (mttt) REVERT: G 223 GLU cc_start: 0.9511 (tp30) cc_final: 0.9190 (tp30) REVERT: G 332 PHE cc_start: 0.8966 (p90) cc_final: 0.8405 (p90) REVERT: G 363 TYR cc_start: 0.7154 (t80) cc_final: 0.6454 (t80) REVERT: G 428 ASN cc_start: 0.8641 (m110) cc_final: 0.7881 (t0) REVERT: G 431 ASP cc_start: 0.8931 (m-30) cc_final: 0.8728 (m-30) REVERT: G 462 ASN cc_start: 0.9272 (m-40) cc_final: 0.8500 (t0) REVERT: H 30 GLN cc_start: 0.8727 (tm-30) cc_final: 0.8234 (tm-30) REVERT: H 31 ARG cc_start: 0.8959 (mtt180) cc_final: 0.8658 (ttm110) REVERT: H 36 TYR cc_start: 0.8896 (m-80) cc_final: 0.8675 (m-80) REVERT: H 79 GLU cc_start: 0.8912 (tp30) cc_final: 0.8509 (tp30) REVERT: H 122 GLU cc_start: 0.9398 (tm-30) cc_final: 0.9156 (tm-30) REVERT: H 261 ASN cc_start: 0.8635 (m-40) cc_final: 0.8417 (m-40) REVERT: H 284 LYS cc_start: 0.8904 (mptt) cc_final: 0.8368 (mtmt) REVERT: H 332 PHE cc_start: 0.8726 (m-80) cc_final: 0.8307 (m-80) REVERT: H 427 LYS cc_start: 0.8909 (ptpp) cc_final: 0.8472 (ptpp) REVERT: H 449 ASP cc_start: 0.8235 (t0) cc_final: 0.7686 (t0) REVERT: I 52 ASN cc_start: 0.9674 (m110) cc_final: 0.9436 (m110) REVERT: I 142 PHE cc_start: 0.7805 (t80) cc_final: 0.7536 (t80) REVERT: I 158 ASP cc_start: 0.8864 (p0) cc_final: 0.8269 (p0) REVERT: I 219 LYS cc_start: 0.9691 (mtmt) cc_final: 0.9281 (mtmm) REVERT: I 223 GLU cc_start: 0.9677 (mp0) cc_final: 0.9365 (mp0) REVERT: I 233 SER cc_start: 0.8689 (t) cc_final: 0.8324 (p) REVERT: I 354 TYR cc_start: 0.8817 (p90) cc_final: 0.8609 (p90) REVERT: J 43 ASP cc_start: 0.8742 (m-30) cc_final: 0.8003 (p0) REVERT: J 44 ASP cc_start: 0.8872 (m-30) cc_final: 0.8661 (m-30) REVERT: J 52 ASN cc_start: 0.9349 (m110) cc_final: 0.9118 (m110) REVERT: J 58 ILE cc_start: 0.9405 (tp) cc_final: 0.9164 (tp) REVERT: J 69 ASN cc_start: 0.8980 (t0) cc_final: 0.8565 (t0) REVERT: J 89 LEU cc_start: 0.9305 (tp) cc_final: 0.9019 (tp) REVERT: J 128 ASP cc_start: 0.9349 (t0) cc_final: 0.9070 (m-30) REVERT: J 152 ASN cc_start: 0.9214 (m-40) cc_final: 0.8863 (p0) REVERT: J 287 ILE cc_start: 0.8458 (mp) cc_final: 0.8180 (mp) REVERT: J 305 GLU cc_start: 0.8418 (tt0) cc_final: 0.8119 (tm-30) REVERT: J 324 LYS cc_start: 0.8863 (mppt) cc_final: 0.8551 (mppt) REVERT: J 423 GLN cc_start: 0.8068 (mt0) cc_final: 0.7714 (mm-40) REVERT: J 442 ASN cc_start: 0.9281 (m110) cc_final: 0.9069 (m-40) REVERT: J 461 LYS cc_start: 0.4637 (tttp) cc_final: 0.4172 (ptmt) REVERT: K 91 ARG cc_start: 0.9390 (tpt-90) cc_final: 0.8676 (mmm160) REVERT: K 98 GLN cc_start: 0.9506 (tp40) cc_final: 0.9269 (tp-100) REVERT: K 237 ARG cc_start: 0.8949 (ttm110) cc_final: 0.8190 (ttp-110) REVERT: K 284 LYS cc_start: 0.9292 (pttm) cc_final: 0.9003 (pttm) REVERT: K 297 LEU cc_start: 0.8421 (mt) cc_final: 0.8017 (mt) REVERT: K 423 GLN cc_start: 0.8766 (mt0) cc_final: 0.8479 (tt0) REVERT: K 466 GLN cc_start: 0.9115 (mm110) cc_final: 0.8706 (mm-40) REVERT: L 13 ASN cc_start: 0.8487 (m-40) cc_final: 0.7829 (p0) REVERT: L 59 SER cc_start: 0.9107 (m) cc_final: 0.8818 (p) REVERT: L 69 ASN cc_start: 0.9204 (m110) cc_final: 0.8880 (m110) REVERT: L 79 GLU cc_start: 0.8536 (tp30) cc_final: 0.8271 (tp30) REVERT: L 86 THR cc_start: 0.9276 (p) cc_final: 0.8991 (p) REVERT: L 87 ASN cc_start: 0.9223 (m110) cc_final: 0.9011 (m110) REVERT: L 88 ILE cc_start: 0.9263 (mm) cc_final: 0.9017 (mm) REVERT: L 90 GLN cc_start: 0.9049 (pt0) cc_final: 0.8445 (pm20) REVERT: L 223 GLU cc_start: 0.9502 (mp0) cc_final: 0.9100 (mp0) REVERT: L 278 LEU cc_start: 0.9761 (mt) cc_final: 0.9495 (mt) REVERT: L 428 ASN cc_start: 0.9128 (m-40) cc_final: 0.8739 (m-40) REVERT: L 444 ARG cc_start: 0.9236 (ttt180) cc_final: 0.8887 (ttp80) REVERT: L 462 ASN cc_start: 0.9108 (m-40) cc_final: 0.8506 (m-40) REVERT: L 475 GLN cc_start: 0.8668 (tp40) cc_final: 0.8258 (tp40) REVERT: M 19 ASN cc_start: 0.8956 (m110) cc_final: 0.8656 (p0) REVERT: M 57 GLN cc_start: 0.9555 (tp-100) cc_final: 0.9275 (tp-100) REVERT: M 61 LEU cc_start: 0.9466 (mt) cc_final: 0.9116 (mt) REVERT: M 72 ILE cc_start: 0.9521 (pt) cc_final: 0.9304 (pt) REVERT: M 76 GLN cc_start: 0.9277 (mm-40) cc_final: 0.8876 (mm-40) REVERT: M 91 ARG cc_start: 0.9583 (tpp80) cc_final: 0.9280 (tpm170) REVERT: M 92 ILE cc_start: 0.9284 (pt) cc_final: 0.9071 (pt) REVERT: M 95 LEU cc_start: 0.9609 (mt) cc_final: 0.8973 (mt) REVERT: M 98 GLN cc_start: 0.8606 (mt0) cc_final: 0.7969 (mp10) REVERT: M 122 GLU cc_start: 0.8913 (mp0) cc_final: 0.8329 (mp0) REVERT: M 254 PHE cc_start: 0.9381 (p90) cc_final: 0.8966 (p90) REVERT: M 309 PHE cc_start: 0.9454 (m-80) cc_final: 0.9039 (m-80) REVERT: M 418 ASP cc_start: 0.8518 (m-30) cc_final: 0.8235 (m-30) REVERT: M 424 ASN cc_start: 0.9227 (t0) cc_final: 0.8883 (t0) REVERT: M 444 ARG cc_start: 0.9425 (ttp-110) cc_final: 0.9059 (ttp80) REVERT: M 459 LEU cc_start: 0.8406 (pp) cc_final: 0.7350 (pp) REVERT: M 460 SER cc_start: 0.9060 (p) cc_final: 0.8560 (m) REVERT: M 461 LYS cc_start: 0.9093 (tttt) cc_final: 0.8242 (tttt) REVERT: M 463 GLN cc_start: 0.9030 (mp-120) cc_final: 0.8392 (mp10) REVERT: M 481 GLN cc_start: 0.8203 (mt0) cc_final: 0.7822 (mt0) REVERT: N 21 SER cc_start: 0.9277 (m) cc_final: 0.8926 (p) REVERT: N 26 ASN cc_start: 0.9171 (m110) cc_final: 0.8861 (m110) REVERT: N 33 THR cc_start: 0.8921 (t) cc_final: 0.8687 (t) REVERT: N 66 ARG cc_start: 0.9121 (mtp-110) cc_final: 0.8757 (mtp-110) REVERT: N 87 ASN cc_start: 0.9227 (m110) cc_final: 0.8913 (m110) REVERT: N 158 ASP cc_start: 0.9080 (p0) cc_final: 0.8791 (p0) REVERT: N 221 ILE cc_start: 0.9295 (mt) cc_final: 0.9054 (mt) REVERT: N 225 MET cc_start: 0.8035 (ptp) cc_final: 0.7775 (ptp) REVERT: N 333 GLU cc_start: 0.9085 (tp30) cc_final: 0.8736 (tp30) REVERT: N 459 LEU cc_start: 0.9464 (pp) cc_final: 0.9262 (pp) REVERT: O 26 ASN cc_start: 0.9464 (m-40) cc_final: 0.9193 (m110) REVERT: O 49 GLN cc_start: 0.9196 (tp40) cc_final: 0.8487 (tm-30) REVERT: O 76 GLN cc_start: 0.8602 (tp40) cc_final: 0.8362 (mm-40) REVERT: O 108 ASP cc_start: 0.8404 (m-30) cc_final: 0.8190 (m-30) REVERT: O 148 GLN cc_start: 0.8018 (tt0) cc_final: 0.7367 (pm20) REVERT: O 281 ASN cc_start: 0.9613 (m-40) cc_final: 0.9309 (m110) REVERT: O 423 GLN cc_start: 0.8347 (tt0) cc_final: 0.8035 (tt0) REVERT: O 438 GLU cc_start: 0.8767 (tp30) cc_final: 0.8349 (tm-30) REVERT: O 451 ASP cc_start: 0.8666 (t0) cc_final: 0.8293 (t0) REVERT: O 467 GLN cc_start: 0.9304 (tt0) cc_final: 0.9030 (mm-40) REVERT: P 24 ASP cc_start: 0.9377 (m-30) cc_final: 0.9164 (m-30) REVERT: P 44 ASP cc_start: 0.7366 (t0) cc_final: 0.7068 (t70) REVERT: P 66 ARG cc_start: 0.9115 (mmm-85) cc_final: 0.8900 (mmm-85) REVERT: P 84 GLN cc_start: 0.9077 (tp40) cc_final: 0.8074 (tp40) REVERT: P 87 ASN cc_start: 0.9470 (t0) cc_final: 0.9181 (m110) REVERT: P 91 ARG cc_start: 0.9383 (tpp80) cc_final: 0.9083 (tpp80) REVERT: P 92 ILE cc_start: 0.9602 (mm) cc_final: 0.9369 (mm) REVERT: P 113 GLN cc_start: 0.9326 (tp40) cc_final: 0.9083 (tp40) REVERT: P 114 LYS cc_start: 0.9454 (ptpp) cc_final: 0.9152 (ptmm) REVERT: P 155 GLU cc_start: 0.9039 (tp30) cc_final: 0.8356 (tp30) REVERT: P 272 GLN cc_start: 0.9035 (pm20) cc_final: 0.8708 (pm20) REVERT: P 419 LEU cc_start: 0.8450 (mt) cc_final: 0.8172 (mt) REVERT: P 455 GLU cc_start: 0.8637 (tt0) cc_final: 0.8364 (tt0) REVERT: Q 44 ASP cc_start: 0.7978 (t0) cc_final: 0.7567 (t0) REVERT: Q 62 ASN cc_start: 0.9473 (m-40) cc_final: 0.9196 (m110) REVERT: Q 76 GLN cc_start: 0.8926 (tp40) cc_final: 0.8322 (tp40) REVERT: Q 101 ASN cc_start: 0.7458 (m110) cc_final: 0.7217 (m110) REVERT: Q 174 VAL cc_start: 0.6285 (t) cc_final: 0.5862 (m) REVERT: Q 297 LEU cc_start: 0.9116 (tp) cc_final: 0.8786 (tp) REVERT: Q 391 ASP cc_start: 0.9064 (t0) cc_final: 0.8819 (t0) REVERT: Q 462 ASN cc_start: 0.8806 (t160) cc_final: 0.8432 (t0) REVERT: R 19 ASN cc_start: 0.9494 (m-40) cc_final: 0.9248 (t0) REVERT: R 30 GLN cc_start: 0.8301 (tp40) cc_final: 0.8096 (tm-30) REVERT: R 31 ARG cc_start: 0.8655 (ttm170) cc_final: 0.8360 (ttm110) REVERT: R 135 ARG cc_start: 0.6584 (ptm-80) cc_final: 0.5994 (ptt180) REVERT: R 152 ASN cc_start: 0.8521 (t0) cc_final: 0.8118 (t0) REVERT: R 255 ASP cc_start: 0.8508 (m-30) cc_final: 0.8254 (m-30) REVERT: R 273 ASP cc_start: 0.9307 (m-30) cc_final: 0.8754 (t70) REVERT: R 290 SER cc_start: 0.8918 (m) cc_final: 0.8652 (t) REVERT: R 300 THR cc_start: 0.8961 (m) cc_final: 0.8677 (p) REVERT: R 305 GLU cc_start: 0.8384 (mm-30) cc_final: 0.7896 (mm-30) REVERT: R 431 ASP cc_start: 0.9094 (t70) cc_final: 0.8876 (t70) REVERT: S 26 ASN cc_start: 0.9600 (m-40) cc_final: 0.9358 (m110) REVERT: S 42 LYS cc_start: 0.8827 (pttm) cc_final: 0.8576 (pttm) REVERT: S 52 ASN cc_start: 0.9035 (m-40) cc_final: 0.8735 (m110) REVERT: S 76 GLN cc_start: 0.9570 (tp40) cc_final: 0.9008 (pp30) REVERT: S 92 ILE cc_start: 0.9258 (mm) cc_final: 0.8925 (mm) REVERT: S 136 LYS cc_start: 0.8530 (ptpt) cc_final: 0.8215 (pttm) REVERT: S 139 ASP cc_start: 0.7996 (p0) cc_final: 0.7298 (p0) REVERT: S 152 ASN cc_start: 0.9167 (m110) cc_final: 0.8947 (m110) REVERT: S 225 MET cc_start: 0.8752 (tpp) cc_final: 0.8354 (tpt) REVERT: S 384 LYS cc_start: 0.8844 (tppt) cc_final: 0.8500 (tttt) REVERT: S 400 ASN cc_start: 0.9353 (m-40) cc_final: 0.9101 (m-40) REVERT: S 418 ASP cc_start: 0.8847 (m-30) cc_final: 0.8331 (m-30) REVERT: S 428 ASN cc_start: 0.9363 (m-40) cc_final: 0.8983 (t0) REVERT: S 431 ASP cc_start: 0.8984 (t0) cc_final: 0.8632 (t0) REVERT: S 432 ASN cc_start: 0.9093 (t0) cc_final: 0.8858 (t0) REVERT: S 439 ASN cc_start: 0.8691 (m-40) cc_final: 0.8435 (m-40) REVERT: S 488 ARG cc_start: 0.8748 (mmm-85) cc_final: 0.8487 (mmm-85) REVERT: T 8 ASN cc_start: 0.8636 (p0) cc_final: 0.8343 (p0) REVERT: T 42 LYS cc_start: 0.8647 (ptpp) cc_final: 0.7791 (ptpp) REVERT: T 61 LEU cc_start: 0.9382 (mt) cc_final: 0.9122 (mt) REVERT: T 83 GLN cc_start: 0.9428 (pp30) cc_final: 0.8901 (pp30) REVERT: T 84 GLN cc_start: 0.8535 (mm110) cc_final: 0.8036 (mm-40) REVERT: T 87 ASN cc_start: 0.8929 (m110) cc_final: 0.8719 (m110) REVERT: T 90 GLN cc_start: 0.8859 (mp10) cc_final: 0.8593 (mp10) REVERT: T 120 GLN cc_start: 0.9216 (mt0) cc_final: 0.8919 (mt0) REVERT: T 126 ILE cc_start: 0.9196 (mt) cc_final: 0.8873 (mt) REVERT: T 206 GLN cc_start: 0.7252 (tm-30) cc_final: 0.6436 (tm-30) REVERT: T 276 ASP cc_start: 0.9203 (m-30) cc_final: 0.8955 (m-30) REVERT: T 416 ARG cc_start: 0.9120 (mtp180) cc_final: 0.8546 (mmm-85) REVERT: T 437 SER cc_start: 0.9450 (t) cc_final: 0.9070 (p) REVERT: T 462 ASN cc_start: 0.8554 (m-40) cc_final: 0.7540 (m-40) REVERT: T 475 GLN cc_start: 0.9182 (tp40) cc_final: 0.8963 (tp-100) REVERT: U 6 ASN cc_start: 0.8017 (p0) cc_final: 0.7772 (p0) REVERT: U 23 ASN cc_start: 0.9409 (m-40) cc_final: 0.9205 (m110) REVERT: U 54 LEU cc_start: 0.9676 (mm) cc_final: 0.9462 (mm) REVERT: U 57 GLN cc_start: 0.9031 (mt0) cc_final: 0.8757 (mt0) REVERT: U 65 THR cc_start: 0.9579 (p) cc_final: 0.9336 (p) REVERT: U 66 ARG cc_start: 0.9099 (mmm160) cc_final: 0.8252 (mmm-85) REVERT: U 69 ASN cc_start: 0.9204 (m-40) cc_final: 0.8777 (m110) REVERT: U 90 GLN cc_start: 0.9581 (pt0) cc_final: 0.9295 (pt0) REVERT: U 155 GLU cc_start: 0.8794 (tp30) cc_final: 0.8498 (tp30) REVERT: U 273 ASP cc_start: 0.8612 (t70) cc_final: 0.8334 (t70) REVERT: U 329 ASP cc_start: 0.9183 (p0) cc_final: 0.8755 (p0) REVERT: U 384 LYS cc_start: 0.9114 (mmtm) cc_final: 0.8691 (mmtm) REVERT: U 406 ASP cc_start: 0.9138 (t70) cc_final: 0.8898 (t70) REVERT: U 424 ASN cc_start: 0.9355 (m-40) cc_final: 0.8979 (t0) REVERT: U 425 ARG cc_start: 0.9199 (ttt180) cc_final: 0.8961 (ttt180) REVERT: U 438 GLU cc_start: 0.8304 (tp30) cc_final: 0.7828 (tp30) REVERT: U 446 ARG cc_start: 0.9239 (ttm-80) cc_final: 0.8912 (tpp80) REVERT: U 461 LYS cc_start: 0.9293 (ttpt) cc_final: 0.8964 (tmmt) REVERT: U 466 GLN cc_start: 0.8623 (mm110) cc_final: 0.8349 (mm-40) REVERT: V 76 GLN cc_start: 0.9106 (mp10) cc_final: 0.8592 (mp10) REVERT: V 91 ARG cc_start: 0.9464 (tpp-160) cc_final: 0.9248 (tpp-160) REVERT: V 95 LEU cc_start: 0.9231 (mt) cc_final: 0.8897 (mt) REVERT: V 115 GLU cc_start: 0.9632 (pm20) cc_final: 0.9381 (pm20) REVERT: V 132 PHE cc_start: 0.8881 (t80) cc_final: 0.8042 (t80) REVERT: V 240 PHE cc_start: 0.9062 (p90) cc_final: 0.8717 (p90) REVERT: V 252 LEU cc_start: 0.8204 (mp) cc_final: 0.7953 (mm) REVERT: V 254 PHE cc_start: 0.9447 (p90) cc_final: 0.9066 (p90) REVERT: V 309 PHE cc_start: 0.8899 (m-80) cc_final: 0.8450 (m-80) REVERT: V 354 TYR cc_start: 0.8438 (p90) cc_final: 0.8205 (p90) REVERT: V 467 GLN cc_start: 0.9396 (mm-40) cc_final: 0.9142 (mm-40) REVERT: V 472 ILE cc_start: 0.9357 (mm) cc_final: 0.9131 (mm) REVERT: V 475 GLN cc_start: 0.9030 (tp40) cc_final: 0.8662 (tp-100) REVERT: W 23 ASN cc_start: 0.9506 (m110) cc_final: 0.9262 (m110) REVERT: W 52 ASN cc_start: 0.9333 (m110) cc_final: 0.9068 (m110) REVERT: W 136 LYS cc_start: 0.8029 (pttm) cc_final: 0.7671 (pttp) REVERT: W 219 LYS cc_start: 0.9509 (ptpt) cc_final: 0.9041 (ptpt) REVERT: W 223 GLU cc_start: 0.9225 (pp20) cc_final: 0.8718 (pp20) REVERT: W 224 LYS cc_start: 0.9291 (mmpt) cc_final: 0.8945 (mmmt) REVERT: W 358 ASN cc_start: 0.8448 (t0) cc_final: 0.7959 (t0) REVERT: W 462 ASN cc_start: 0.8770 (m-40) cc_final: 0.8077 (m-40) REVERT: X 23 ASN cc_start: 0.9165 (m110) cc_final: 0.8704 (m110) REVERT: X 30 GLN cc_start: 0.9146 (tm-30) cc_final: 0.8573 (tm-30) REVERT: X 91 ARG cc_start: 0.9324 (tpt-90) cc_final: 0.8854 (mmm160) REVERT: X 108 ASP cc_start: 0.7947 (m-30) cc_final: 0.7673 (m-30) REVERT: X 114 LYS cc_start: 0.9549 (ptmm) cc_final: 0.9302 (ptmt) REVERT: X 354 TYR cc_start: 0.9051 (p90) cc_final: 0.8385 (p90) REVERT: X 448 LYS cc_start: 0.9073 (mmmm) cc_final: 0.8768 (tppt) REVERT: X 466 GLN cc_start: 0.8907 (mm110) cc_final: 0.8650 (mm110) REVERT: Y 38 ILE cc_start: 0.8293 (pt) cc_final: 0.7559 (mm) REVERT: Y 44 ASP cc_start: 0.8269 (m-30) cc_final: 0.7795 (m-30) REVERT: Y 52 ASN cc_start: 0.9614 (m-40) cc_final: 0.9221 (m110) REVERT: Y 56 ASN cc_start: 0.9416 (m110) cc_final: 0.9181 (m110) REVERT: Y 83 GLN cc_start: 0.9444 (tp40) cc_final: 0.9240 (tp40) REVERT: Y 88 ILE cc_start: 0.9464 (mm) cc_final: 0.9251 (mm) REVERT: Y 128 ASP cc_start: 0.9116 (m-30) cc_final: 0.8809 (m-30) REVERT: Y 209 ASN cc_start: 0.9629 (m-40) cc_final: 0.9284 (p0) REVERT: Y 224 LYS cc_start: 0.9483 (mttp) cc_final: 0.9071 (ttpt) REVERT: Y 232 LEU cc_start: 0.6799 (mm) cc_final: 0.6221 (mm) REVERT: Y 309 PHE cc_start: 0.9428 (m-80) cc_final: 0.9182 (m-80) REVERT: Y 354 TYR cc_start: 0.8585 (p90) cc_final: 0.7563 (p90) REVERT: Y 363 TYR cc_start: 0.7323 (t80) cc_final: 0.6697 (t80) REVERT: Y 435 ASN cc_start: 0.8749 (m110) cc_final: 0.8455 (m110) REVERT: Y 463 GLN cc_start: 0.9036 (mt0) cc_final: 0.8735 (mt0) REVERT: Y 466 GLN cc_start: 0.9253 (tp40) cc_final: 0.8592 (tp40) REVERT: Z 8 ASN cc_start: 0.8726 (p0) cc_final: 0.8464 (p0) REVERT: Z 44 ASP cc_start: 0.8332 (t0) cc_final: 0.8072 (t0) REVERT: Z 69 ASN cc_start: 0.8815 (m-40) cc_final: 0.8549 (m-40) REVERT: Z 106 ASP cc_start: 0.8133 (m-30) cc_final: 0.7925 (m-30) REVERT: Z 152 ASN cc_start: 0.8665 (m110) cc_final: 0.8330 (m110) REVERT: Z 273 ASP cc_start: 0.9313 (m-30) cc_final: 0.8988 (t70) REVERT: Z 284 LYS cc_start: 0.8706 (mmtt) cc_final: 0.8007 (mmmt) REVERT: Z 354 TYR cc_start: 0.9244 (p90) cc_final: 0.8564 (p90) REVERT: Z 439 ASN cc_start: 0.8923 (m110) cc_final: 0.8532 (m-40) REVERT: Z 462 ASN cc_start: 0.9194 (m-40) cc_final: 0.8921 (m-40) REVERT: Z 467 GLN cc_start: 0.9377 (mm-40) cc_final: 0.8779 (tt0) REVERT: a 19 ASN cc_start: 0.9461 (m-40) cc_final: 0.9174 (m-40) REVERT: a 23 ASN cc_start: 0.9407 (m-40) cc_final: 0.9175 (m110) REVERT: a 37 ARG cc_start: 0.8778 (ptm160) cc_final: 0.7758 (ptm160) REVERT: a 44 ASP cc_start: 0.9101 (t0) cc_final: 0.8567 (t0) REVERT: a 49 GLN cc_start: 0.9385 (tp40) cc_final: 0.9028 (tm-30) REVERT: a 69 ASN cc_start: 0.9287 (m-40) cc_final: 0.8845 (m110) REVERT: a 76 GLN cc_start: 0.8884 (tp40) cc_final: 0.8174 (tp40) REVERT: a 98 GLN cc_start: 0.9270 (tp-100) cc_final: 0.9003 (tp-100) REVERT: a 108 ASP cc_start: 0.7953 (m-30) cc_final: 0.7576 (m-30) REVERT: a 155 GLU cc_start: 0.9259 (tp30) cc_final: 0.8637 (tp30) REVERT: a 225 MET cc_start: 0.8829 (mtm) cc_final: 0.8557 (mtm) REVERT: a 444 ARG cc_start: 0.9552 (ttt180) cc_final: 0.9222 (ttm-80) REVERT: b 26 ASN cc_start: 0.9264 (m-40) cc_final: 0.9020 (m110) REVERT: b 76 GLN cc_start: 0.9287 (tp40) cc_final: 0.8832 (tp40) REVERT: b 79 GLU cc_start: 0.8438 (tp30) cc_final: 0.7697 (tp30) REVERT: b 128 ASP cc_start: 0.9319 (t0) cc_final: 0.8805 (m-30) REVERT: b 224 LYS cc_start: 0.9474 (mmtt) cc_final: 0.9147 (mttt) REVERT: b 225 MET cc_start: 0.9012 (mmp) cc_final: 0.8665 (mmp) REVERT: b 254 PHE cc_start: 0.9569 (p90) cc_final: 0.9235 (p90) REVERT: b 273 ASP cc_start: 0.9087 (m-30) cc_final: 0.8698 (t0) REVERT: b 305 GLU cc_start: 0.8464 (pm20) cc_final: 0.8193 (pm20) REVERT: b 478 GLN cc_start: 0.8136 (pt0) cc_final: 0.7658 (tp-100) REVERT: b 488 ARG cc_start: 0.6892 (mpt180) cc_final: 0.6452 (mmt-90) REVERT: c 17 ASN cc_start: 0.9281 (m110) cc_final: 0.8932 (m-40) REVERT: c 42 LYS cc_start: 0.9094 (pttm) cc_final: 0.8205 (ttpt) REVERT: c 44 ASP cc_start: 0.8438 (t0) cc_final: 0.8060 (t0) REVERT: c 69 ASN cc_start: 0.9323 (m-40) cc_final: 0.8994 (t0) REVERT: c 126 ILE cc_start: 0.9308 (mm) cc_final: 0.8973 (mm) REVERT: c 209 ASN cc_start: 0.9190 (m-40) cc_final: 0.8946 (m-40) REVERT: c 276 ASP cc_start: 0.9551 (p0) cc_final: 0.9331 (p0) REVERT: c 324 LYS cc_start: 0.9142 (mppt) cc_final: 0.8861 (mppt) REVERT: c 332 PHE cc_start: 0.8035 (t80) cc_final: 0.7537 (t80) REVERT: c 467 GLN cc_start: 0.9530 (mt0) cc_final: 0.9164 (mt0) REVERT: c 481 GLN cc_start: 0.8918 (tm-30) cc_final: 0.8635 (tm-30) REVERT: d 31 ARG cc_start: 0.9107 (mtt180) cc_final: 0.8824 (ttm170) REVERT: d 36 TYR cc_start: 0.8760 (m-80) cc_final: 0.8530 (m-80) REVERT: d 62 ASN cc_start: 0.9373 (m-40) cc_final: 0.9033 (m-40) REVERT: d 76 GLN cc_start: 0.9130 (tt0) cc_final: 0.8774 (tt0) REVERT: d 79 GLU cc_start: 0.8821 (tt0) cc_final: 0.8424 (tt0) REVERT: d 119 GLN cc_start: 0.9314 (mm-40) cc_final: 0.8783 (mm-40) REVERT: d 122 GLU cc_start: 0.8795 (tp30) cc_final: 0.8317 (tp30) REVERT: d 132 PHE cc_start: 0.8476 (t80) cc_final: 0.8256 (t80) REVERT: d 136 LYS cc_start: 0.8973 (pttm) cc_final: 0.8319 (ptmt) REVERT: d 139 ASP cc_start: 0.6398 (p0) cc_final: 0.5451 (p0) REVERT: d 155 GLU cc_start: 0.8021 (tm-30) cc_final: 0.7062 (tm-30) REVERT: d 223 GLU cc_start: 0.9629 (mp0) cc_final: 0.9407 (mp0) REVERT: d 452 PHE cc_start: 0.8287 (p90) cc_final: 0.8055 (p90) REVERT: d 455 GLU cc_start: 0.8895 (mp0) cc_final: 0.8522 (mp0) REVERT: d 462 ASN cc_start: 0.9012 (m110) cc_final: 0.8696 (m110) REVERT: d 473 LEU cc_start: 0.9126 (mt) cc_final: 0.8898 (mt) REVERT: e 34 THR cc_start: 0.8313 (m) cc_final: 0.7962 (p) REVERT: e 69 ASN cc_start: 0.9366 (m-40) cc_final: 0.8864 (t0) REVERT: e 76 GLN cc_start: 0.8989 (mm-40) cc_final: 0.8524 (mm-40) REVERT: e 79 GLU cc_start: 0.8156 (tp30) cc_final: 0.7597 (tp30) REVERT: e 83 GLN cc_start: 0.9380 (mt0) cc_final: 0.9096 (mt0) REVERT: e 91 ARG cc_start: 0.9547 (tpp-160) cc_final: 0.9175 (mmm160) REVERT: e 98 GLN cc_start: 0.9131 (tm-30) cc_final: 0.8810 (tm-30) REVERT: e 208 LYS cc_start: 0.9090 (mmtt) cc_final: 0.8822 (mmmm) REVERT: e 219 LYS cc_start: 0.9734 (ptpp) cc_final: 0.9467 (mtmt) REVERT: e 225 MET cc_start: 0.8587 (mmp) cc_final: 0.8378 (mmp) REVERT: e 418 ASP cc_start: 0.8914 (m-30) cc_final: 0.8504 (m-30) REVERT: e 427 LYS cc_start: 0.9099 (ptpp) cc_final: 0.8850 (pttm) REVERT: e 428 ASN cc_start: 0.8839 (m-40) cc_final: 0.8620 (m-40) REVERT: e 431 ASP cc_start: 0.8914 (t0) cc_final: 0.8670 (t0) REVERT: e 463 GLN cc_start: 0.8920 (tm-30) cc_final: 0.8530 (tm-30) REVERT: e 475 GLN cc_start: 0.9101 (mm-40) cc_final: 0.8892 (mm-40) REVERT: e 481 GLN cc_start: 0.9046 (pp30) cc_final: 0.8811 (pp30) REVERT: f 43 ASP cc_start: 0.9014 (m-30) cc_final: 0.8357 (p0) REVERT: f 76 GLN cc_start: 0.8942 (tp40) cc_final: 0.8611 (tp40) REVERT: f 88 ILE cc_start: 0.9176 (mm) cc_final: 0.8907 (mm) REVERT: f 90 GLN cc_start: 0.8353 (mm-40) cc_final: 0.8038 (mm-40) REVERT: f 128 ASP cc_start: 0.9291 (t0) cc_final: 0.9032 (t0) REVERT: f 139 ASP cc_start: 0.7587 (p0) cc_final: 0.7291 (p0) REVERT: f 155 GLU cc_start: 0.8921 (tp30) cc_final: 0.8682 (tp30) REVERT: f 209 ASN cc_start: 0.9415 (m-40) cc_final: 0.9187 (m-40) REVERT: f 224 LYS cc_start: 0.9157 (mtmt) cc_final: 0.8846 (mtmt) REVERT: f 256 VAL cc_start: 0.6606 (t) cc_final: 0.6064 (p) REVERT: f 404 VAL cc_start: 0.9272 (t) cc_final: 0.8887 (t) REVERT: f 442 ASN cc_start: 0.8710 (t0) cc_final: 0.8469 (t0) REVERT: f 488 ARG cc_start: 0.7747 (mmm160) cc_final: 0.7523 (mmm160) REVERT: g 17 ASN cc_start: 0.9133 (t0) cc_final: 0.8931 (t0) REVERT: g 34 THR cc_start: 0.8605 (t) cc_final: 0.8303 (p) REVERT: g 79 GLU cc_start: 0.9128 (tp30) cc_final: 0.8363 (tp30) REVERT: g 84 GLN cc_start: 0.9147 (mm-40) cc_final: 0.8710 (tp40) REVERT: g 154 TYR cc_start: 0.7987 (m-80) cc_final: 0.7591 (m-80) REVERT: g 209 ASN cc_start: 0.8372 (m-40) cc_final: 0.7893 (t0) REVERT: g 354 TYR cc_start: 0.8622 (p90) cc_final: 0.8227 (p90) REVERT: g 356 GLN cc_start: 0.8029 (OUTLIER) cc_final: 0.7819 (pp30) REVERT: g 442 ASN cc_start: 0.8705 (t0) cc_final: 0.8328 (t0) REVERT: g 475 GLN cc_start: 0.9427 (tp-100) cc_final: 0.8787 (tp-100) outliers start: 4 outliers final: 0 residues processed: 3118 average time/residue: 0.9165 time to fit residues: 5042.9774 Evaluate side-chains 2512 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2511 time to evaluate : 9.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1584 random chunks: chunk 1388 optimal weight: 9.9990 chunk 1462 optimal weight: 0.0270 chunk 1334 optimal weight: 0.0770 chunk 1422 optimal weight: 6.9990 chunk 856 optimal weight: 8.9990 chunk 619 optimal weight: 5.9990 chunk 1117 optimal weight: 0.9980 chunk 436 optimal weight: 5.9990 chunk 1285 optimal weight: 0.2980 chunk 1345 optimal weight: 0.9990 chunk 1417 optimal weight: 1.9990 overall best weight: 0.4798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 83 GLN A 148 GLN ** A 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN C 15 GLN ** C 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 83 GLN ** C 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN D 90 GLN ** D 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 206 GLN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 87 ASN E 120 GLN ** E 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 383 GLN ** E 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 GLN ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 277 GLN F 281 ASN ** F 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 432 ASN ** F 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 GLN ** G 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 356 GLN G 439 ASN H 6 ASN ** H 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 206 GLN ** H 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 428 ASN ** H 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 87 ASN ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 253 ASN ** I 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 358 ASN ** J 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 56 ASN ** K 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 424 ASN K 428 ASN ** K 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 173 GLN ** L 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 432 ASN N 69 ASN ** N 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 383 GLN ** N 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 424 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 17 ASN ** O 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 87 ASN O 90 GLN ** O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 52 ASN P 200 ASN P 209 ASN ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 428 ASN P 432 ASN P 439 ASN ** Q 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 326 GLN Q 383 GLN ** Q 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 462 ASN R 90 GLN ** R 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 320 GLN S 23 ASN ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 415 GLN ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 463 GLN S 467 GLN ** S 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 466 GLN ** T 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 57 GLN ** U 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 312 GLN U 435 ASN U 439 ASN ** V 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 49 GLN V 57 GLN ** V 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 356 GLN ** V 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 424 ASN ** V 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 432 ASN ** W 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 13 ASN ** Y 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 279 ASN ** Y 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 17 ASN ** Z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 439 ASN ** a 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 467 GLN ** b 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 277 GLN ** b 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 439 ASN ** b 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 90 GLN ** c 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 415 GLN ** c 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 439 ASN ** d 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 428 ASN e 439 ASN ** f 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 423 GLN ** f 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 83 GLN ** g 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 374 GLN ** g 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 467 GLN Total number of N/Q/H flips: 75 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7854 moved from start: 0.5292 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 113949 Z= 0.179 Angle : 0.682 12.666 154968 Z= 0.363 Chirality : 0.044 0.304 19437 Planarity : 0.003 0.063 20823 Dihedral : 4.911 44.018 16764 Min Nonbonded Distance : 1.951 Molprobity Statistics. All-atom Clashscore : 19.95 Ramachandran Plot: Outliers : 0.21 % Allowed : 8.90 % Favored : 90.89 % Rotamer: Outliers : 0.25 % Allowed : 0.64 % Favored : 99.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.07), residues: 15939 helix: 2.03 (0.06), residues: 6916 sheet: -1.43 (0.11), residues: 2079 loop : -2.64 (0.07), residues: 6944 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.043 0.002 PHE C 376 TYR 0.032 0.002 TYR C 172 ARG 0.018 0.001 ARG Q 425 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3231 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 3226 time to evaluate : 8.487 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 36 TYR cc_start: 0.8547 (m-10) cc_final: 0.8019 (m-80) REVERT: A 43 ASP cc_start: 0.8712 (m-30) cc_final: 0.7994 (p0) REVERT: A 62 ASN cc_start: 0.9285 (m110) cc_final: 0.9034 (m110) REVERT: A 95 LEU cc_start: 0.8862 (mt) cc_final: 0.8291 (mt) REVERT: A 98 GLN cc_start: 0.9261 (pt0) cc_final: 0.8893 (pp30) REVERT: A 276 ASP cc_start: 0.9207 (m-30) cc_final: 0.8907 (m-30) REVERT: A 396 ASP cc_start: 0.8521 (m-30) cc_final: 0.8196 (m-30) REVERT: A 406 ASP cc_start: 0.9032 (m-30) cc_final: 0.8690 (m-30) REVERT: A 416 ARG cc_start: 0.9301 (mtp180) cc_final: 0.8848 (mmm160) REVERT: A 427 LYS cc_start: 0.9540 (pttm) cc_final: 0.9141 (pttm) REVERT: A 433 LEU cc_start: 0.8954 (mm) cc_final: 0.8668 (mm) REVERT: A 444 ARG cc_start: 0.9166 (ttt180) cc_final: 0.8915 (ttt90) REVERT: A 463 GLN cc_start: 0.8897 (pm20) cc_final: 0.8611 (pm20) REVERT: B 16 ARG cc_start: 0.8655 (ptm160) cc_final: 0.8343 (ptm160) REVERT: B 23 ASN cc_start: 0.9607 (m110) cc_final: 0.9388 (m110) REVERT: B 70 ASP cc_start: 0.9131 (m-30) cc_final: 0.8865 (m-30) REVERT: B 79 GLU cc_start: 0.8979 (tm-30) cc_final: 0.8754 (tm-30) REVERT: B 125 ARG cc_start: 0.9328 (ttp80) cc_final: 0.9061 (ttp80) REVERT: B 136 LYS cc_start: 0.9025 (pttm) cc_final: 0.8477 (ptmt) REVERT: B 155 GLU cc_start: 0.8543 (mm-30) cc_final: 0.7603 (pt0) REVERT: B 412 ILE cc_start: 0.9500 (mm) cc_final: 0.9107 (tp) REVERT: B 439 ASN cc_start: 0.8512 (t160) cc_final: 0.8163 (t0) REVERT: B 455 GLU cc_start: 0.9489 (mp0) cc_final: 0.8672 (mp0) REVERT: C 39 ASN cc_start: 0.8641 (t0) cc_final: 0.8276 (t0) REVERT: C 49 GLN cc_start: 0.9349 (tp40) cc_final: 0.9071 (tm-30) REVERT: C 54 LEU cc_start: 0.9528 (mp) cc_final: 0.9177 (mt) REVERT: C 57 GLN cc_start: 0.8956 (mt0) cc_final: 0.8561 (mt0) REVERT: C 79 GLU cc_start: 0.8851 (tm-30) cc_final: 0.8591 (tp30) REVERT: C 87 ASN cc_start: 0.9554 (m110) cc_final: 0.8807 (m110) REVERT: C 120 GLN cc_start: 0.8400 (tt0) cc_final: 0.7907 (pt0) REVERT: C 154 TYR cc_start: 0.7730 (m-80) cc_final: 0.7087 (m-80) REVERT: C 276 ASP cc_start: 0.8978 (m-30) cc_final: 0.8721 (m-30) REVERT: C 436 ILE cc_start: 0.9292 (mt) cc_final: 0.8975 (mt) REVERT: C 442 ASN cc_start: 0.9010 (t0) cc_final: 0.8731 (t0) REVERT: C 464 VAL cc_start: 0.9632 (t) cc_final: 0.9214 (t) REVERT: D 62 ASN cc_start: 0.9144 (m110) cc_final: 0.8818 (m110) REVERT: D 82 LEU cc_start: 0.9152 (mm) cc_final: 0.8533 (tp) REVERT: D 83 GLN cc_start: 0.9042 (tm-30) cc_final: 0.8796 (tm-30) REVERT: D 87 ASN cc_start: 0.9282 (p0) cc_final: 0.8956 (p0) REVERT: D 88 ILE cc_start: 0.9178 (mm) cc_final: 0.8410 (mm) REVERT: D 122 GLU cc_start: 0.8589 (tm-30) cc_final: 0.7656 (tm-30) REVERT: D 123 LEU cc_start: 0.9176 (tt) cc_final: 0.8925 (tp) REVERT: D 125 ARG cc_start: 0.8614 (ttp80) cc_final: 0.8124 (tmm-80) REVERT: D 126 ILE cc_start: 0.8717 (mt) cc_final: 0.8172 (mt) REVERT: D 137 LEU cc_start: 0.8236 (tp) cc_final: 0.7949 (mm) REVERT: D 139 ASP cc_start: 0.8743 (p0) cc_final: 0.8256 (p0) REVERT: D 225 MET cc_start: 0.8143 (ptt) cc_final: 0.7897 (ptm) REVERT: D 255 ASP cc_start: 0.8806 (p0) cc_final: 0.8257 (m-30) REVERT: D 276 ASP cc_start: 0.9285 (m-30) cc_final: 0.9040 (m-30) REVERT: D 333 GLU cc_start: 0.9159 (tp30) cc_final: 0.8566 (tm-30) REVERT: D 391 ASP cc_start: 0.8850 (t0) cc_final: 0.8491 (t0) REVERT: D 427 LYS cc_start: 0.9407 (pttm) cc_final: 0.8950 (pttm) REVERT: D 428 ASN cc_start: 0.9386 (m110) cc_final: 0.9071 (m-40) REVERT: D 439 ASN cc_start: 0.7898 (m-40) cc_final: 0.7295 (m-40) REVERT: D 442 ASN cc_start: 0.9053 (t0) cc_final: 0.8749 (t0) REVERT: D 484 LEU cc_start: 0.8875 (mm) cc_final: 0.8650 (mm) REVERT: E 32 LEU cc_start: 0.8400 (tp) cc_final: 0.8071 (tp) REVERT: E 44 ASP cc_start: 0.7810 (t0) cc_final: 0.7441 (t0) REVERT: E 77 THR cc_start: 0.8305 (m) cc_final: 0.7708 (m) REVERT: E 87 ASN cc_start: 0.9050 (m110) cc_final: 0.8768 (m110) REVERT: E 109 ARG cc_start: 0.7936 (ptp-170) cc_final: 0.6748 (mmt180) REVERT: E 128 ASP cc_start: 0.8932 (t0) cc_final: 0.8669 (t0) REVERT: E 138 LEU cc_start: 0.8987 (pt) cc_final: 0.8711 (pt) REVERT: E 148 GLN cc_start: 0.8006 (tt0) cc_final: 0.7508 (pm20) REVERT: E 149 VAL cc_start: 0.9363 (t) cc_final: 0.8972 (t) REVERT: E 152 ASN cc_start: 0.8914 (t0) cc_final: 0.8594 (t0) REVERT: E 155 GLU cc_start: 0.8378 (tm-30) cc_final: 0.7826 (tm-30) REVERT: E 165 SER cc_start: 0.9541 (m) cc_final: 0.9202 (p) REVERT: E 273 ASP cc_start: 0.8610 (t0) cc_final: 0.8386 (t70) REVERT: E 384 LYS cc_start: 0.8851 (mmmt) cc_final: 0.7997 (mmmt) REVERT: E 427 LYS cc_start: 0.9232 (pttp) cc_final: 0.8862 (pttm) REVERT: E 462 ASN cc_start: 0.8841 (m-40) cc_final: 0.8475 (m-40) REVERT: F 31 ARG cc_start: 0.8557 (mtt180) cc_final: 0.7872 (mtm110) REVERT: F 32 LEU cc_start: 0.9257 (tp) cc_final: 0.8604 (mm) REVERT: F 44 ASP cc_start: 0.5405 (t0) cc_final: 0.5091 (t0) REVERT: F 66 ARG cc_start: 0.7229 (ttm-80) cc_final: 0.6534 (tpt170) REVERT: F 76 GLN cc_start: 0.9568 (tp40) cc_final: 0.9232 (tp-100) REVERT: F 219 LYS cc_start: 0.9308 (ttmt) cc_final: 0.8983 (mttm) REVERT: F 231 ASN cc_start: 0.9026 (m110) cc_final: 0.8673 (m110) REVERT: F 354 TYR cc_start: 0.8086 (p90) cc_final: 0.7540 (p90) REVERT: F 416 ARG cc_start: 0.8268 (ptm160) cc_final: 0.7562 (tpt170) REVERT: F 427 LYS cc_start: 0.9461 (pptt) cc_final: 0.9055 (pptt) REVERT: F 446 ARG cc_start: 0.8823 (mtp-110) cc_final: 0.8435 (mtp-110) REVERT: F 455 GLU cc_start: 0.8464 (tm-30) cc_final: 0.7222 (tm-30) REVERT: F 462 ASN cc_start: 0.8908 (m-40) cc_final: 0.8436 (m110) REVERT: G 30 GLN cc_start: 0.8988 (tm-30) cc_final: 0.8450 (tm-30) REVERT: G 34 THR cc_start: 0.8469 (t) cc_final: 0.8223 (t) REVERT: G 37 ARG cc_start: 0.8511 (ptm-80) cc_final: 0.7835 (tmm160) REVERT: G 42 LYS cc_start: 0.8250 (ptpt) cc_final: 0.7835 (ptpp) REVERT: G 57 GLN cc_start: 0.8998 (tp-100) cc_final: 0.8577 (tp-100) REVERT: G 61 LEU cc_start: 0.9720 (mt) cc_final: 0.9425 (mt) REVERT: G 69 ASN cc_start: 0.9186 (m110) cc_final: 0.8819 (t0) REVERT: G 76 GLN cc_start: 0.9344 (mm-40) cc_final: 0.9045 (mm110) REVERT: G 91 ARG cc_start: 0.9336 (tpm170) cc_final: 0.8845 (tpm170) REVERT: G 136 LYS cc_start: 0.8672 (pttm) cc_final: 0.8049 (mttt) REVERT: G 223 GLU cc_start: 0.9362 (tp30) cc_final: 0.8992 (tp30) REVERT: G 332 PHE cc_start: 0.8899 (p90) cc_final: 0.8340 (p90) REVERT: G 428 ASN cc_start: 0.8660 (m110) cc_final: 0.7994 (t0) REVERT: G 430 ILE cc_start: 0.9165 (tt) cc_final: 0.8938 (tt) REVERT: G 431 ASP cc_start: 0.8928 (m-30) cc_final: 0.8705 (m-30) REVERT: G 462 ASN cc_start: 0.9241 (m-40) cc_final: 0.8425 (t0) REVERT: G 463 GLN cc_start: 0.8844 (tp40) cc_final: 0.8638 (tm-30) REVERT: G 484 LEU cc_start: 0.8391 (mm) cc_final: 0.8075 (mm) REVERT: H 30 GLN cc_start: 0.8718 (tm-30) cc_final: 0.8181 (tm-30) REVERT: H 31 ARG cc_start: 0.8907 (mtt180) cc_final: 0.8663 (ttm110) REVERT: H 69 ASN cc_start: 0.9193 (m110) cc_final: 0.8919 (m110) REVERT: H 79 GLU cc_start: 0.8839 (tp30) cc_final: 0.8307 (tp30) REVERT: H 83 GLN cc_start: 0.7606 (tp40) cc_final: 0.7062 (tp-100) REVERT: H 265 LEU cc_start: 0.8679 (mt) cc_final: 0.8396 (mt) REVERT: H 284 LYS cc_start: 0.8786 (mptt) cc_final: 0.8357 (mtmt) REVERT: H 332 PHE cc_start: 0.8570 (m-80) cc_final: 0.8123 (m-10) REVERT: H 427 LYS cc_start: 0.8816 (ptpp) cc_final: 0.8527 (ptpp) REVERT: H 449 ASP cc_start: 0.8032 (t0) cc_final: 0.7361 (t0) REVERT: I 52 ASN cc_start: 0.9660 (m110) cc_final: 0.9403 (m110) REVERT: I 142 PHE cc_start: 0.7717 (t80) cc_final: 0.7468 (t80) REVERT: I 158 ASP cc_start: 0.8850 (p0) cc_final: 0.8270 (p0) REVERT: I 219 LYS cc_start: 0.9703 (mtmt) cc_final: 0.9310 (mttp) REVERT: I 223 GLU cc_start: 0.9668 (mp0) cc_final: 0.9376 (mp0) REVERT: I 233 SER cc_start: 0.8569 (t) cc_final: 0.8193 (m) REVERT: I 240 PHE cc_start: 0.8228 (p90) cc_final: 0.7938 (p90) REVERT: I 354 TYR cc_start: 0.8519 (p90) cc_final: 0.8291 (p90) REVERT: I 461 LYS cc_start: 0.9199 (tttt) cc_final: 0.8598 (tttp) REVERT: J 43 ASP cc_start: 0.8770 (m-30) cc_final: 0.8253 (p0) REVERT: J 52 ASN cc_start: 0.9334 (m110) cc_final: 0.9063 (m110) REVERT: J 69 ASN cc_start: 0.8934 (t0) cc_final: 0.8485 (t0) REVERT: J 89 LEU cc_start: 0.9256 (tp) cc_final: 0.8984 (tp) REVERT: J 128 ASP cc_start: 0.9340 (t0) cc_final: 0.9061 (m-30) REVERT: J 137 LEU cc_start: 0.9050 (mt) cc_final: 0.8799 (mp) REVERT: J 162 GLN cc_start: 0.8928 (tp40) cc_final: 0.8656 (tp40) REVERT: J 287 ILE cc_start: 0.8215 (mp) cc_final: 0.7795 (mp) REVERT: J 324 LYS cc_start: 0.8884 (mppt) cc_final: 0.8484 (mppt) REVERT: J 376 PHE cc_start: 0.8813 (m-10) cc_final: 0.8232 (m-10) REVERT: J 418 ASP cc_start: 0.9054 (t0) cc_final: 0.8802 (t0) REVERT: J 423 GLN cc_start: 0.7998 (mt0) cc_final: 0.7761 (mm-40) REVERT: J 461 LYS cc_start: 0.4614 (tttp) cc_final: 0.4107 (ptmt) REVERT: J 467 GLN cc_start: 0.9542 (mp10) cc_final: 0.9284 (mp10) REVERT: K 31 ARG cc_start: 0.8976 (ttm110) cc_final: 0.8485 (ttp-110) REVERT: K 36 TYR cc_start: 0.9032 (m-10) cc_final: 0.8043 (m-80) REVERT: K 91 ARG cc_start: 0.9375 (tpt-90) cc_final: 0.8636 (mmm160) REVERT: K 98 GLN cc_start: 0.9454 (tp40) cc_final: 0.9237 (tp-100) REVERT: K 128 ASP cc_start: 0.8566 (t0) cc_final: 0.8025 (t0) REVERT: K 172 TYR cc_start: 0.7145 (m-10) cc_final: 0.6539 (m-10) REVERT: K 237 ARG cc_start: 0.8884 (ttm110) cc_final: 0.8071 (ttm170) REVERT: K 273 ASP cc_start: 0.9359 (m-30) cc_final: 0.9145 (m-30) REVERT: K 284 LYS cc_start: 0.9202 (pttm) cc_final: 0.8916 (pttm) REVERT: K 297 LEU cc_start: 0.8441 (mt) cc_final: 0.8011 (mt) REVERT: K 384 LYS cc_start: 0.9304 (mppt) cc_final: 0.9046 (tppt) REVERT: K 419 LEU cc_start: 0.9219 (mm) cc_final: 0.8797 (tp) REVERT: K 423 GLN cc_start: 0.8814 (mt0) cc_final: 0.8442 (tt0) REVERT: K 424 ASN cc_start: 0.8662 (m-40) cc_final: 0.8311 (m110) REVERT: K 428 ASN cc_start: 0.9227 (OUTLIER) cc_final: 0.9018 (t0) REVERT: K 466 GLN cc_start: 0.9129 (mm110) cc_final: 0.8710 (mm-40) REVERT: L 13 ASN cc_start: 0.8386 (m-40) cc_final: 0.7749 (p0) REVERT: L 44 ASP cc_start: 0.7885 (t0) cc_final: 0.7680 (t0) REVERT: L 69 ASN cc_start: 0.9149 (m110) cc_final: 0.8855 (m110) REVERT: L 79 GLU cc_start: 0.8473 (tp30) cc_final: 0.8181 (tp30) REVERT: L 88 ILE cc_start: 0.9214 (mm) cc_final: 0.8984 (mm) REVERT: L 108 ASP cc_start: 0.8362 (m-30) cc_final: 0.8157 (m-30) REVERT: L 223 GLU cc_start: 0.9551 (mp0) cc_final: 0.9242 (mp0) REVERT: L 424 ASN cc_start: 0.9449 (m-40) cc_final: 0.8644 (m110) REVERT: L 427 LYS cc_start: 0.9479 (pttm) cc_final: 0.8642 (tppt) REVERT: L 428 ASN cc_start: 0.9150 (m-40) cc_final: 0.8754 (m-40) REVERT: L 444 ARG cc_start: 0.9200 (ttt180) cc_final: 0.8880 (ttp80) REVERT: L 462 ASN cc_start: 0.8975 (m-40) cc_final: 0.8400 (m-40) REVERT: L 475 GLN cc_start: 0.8650 (tp40) cc_final: 0.8370 (tp40) REVERT: M 57 GLN cc_start: 0.9475 (tp-100) cc_final: 0.9258 (tp-100) REVERT: M 61 LEU cc_start: 0.9360 (mt) cc_final: 0.9022 (mt) REVERT: M 72 ILE cc_start: 0.9456 (pt) cc_final: 0.9173 (pt) REVERT: M 76 GLN cc_start: 0.9277 (mm-40) cc_final: 0.8882 (mm-40) REVERT: M 91 ARG cc_start: 0.9559 (tpp80) cc_final: 0.9356 (tpm170) REVERT: M 95 LEU cc_start: 0.9601 (mt) cc_final: 0.9037 (mt) REVERT: M 309 PHE cc_start: 0.9350 (m-80) cc_final: 0.8991 (m-80) REVERT: M 391 ASP cc_start: 0.8803 (t0) cc_final: 0.8502 (t70) REVERT: M 396 ASP cc_start: 0.8222 (p0) cc_final: 0.7956 (p0) REVERT: M 418 ASP cc_start: 0.8368 (m-30) cc_final: 0.8110 (m-30) REVERT: M 424 ASN cc_start: 0.9253 (t0) cc_final: 0.8894 (t0) REVERT: M 444 ARG cc_start: 0.9433 (ttp-110) cc_final: 0.9071 (ttp80) REVERT: M 459 LEU cc_start: 0.8438 (pp) cc_final: 0.7358 (pp) REVERT: M 460 SER cc_start: 0.9026 (p) cc_final: 0.8502 (p) REVERT: M 461 LYS cc_start: 0.9019 (tttt) cc_final: 0.8073 (tttp) REVERT: M 463 GLN cc_start: 0.8980 (mp-120) cc_final: 0.8266 (mp10) REVERT: M 467 GLN cc_start: 0.8853 (mm-40) cc_final: 0.7874 (tt0) REVERT: M 481 GLN cc_start: 0.8021 (mt0) cc_final: 0.7744 (mt0) REVERT: N 21 SER cc_start: 0.9265 (m) cc_final: 0.8931 (p) REVERT: N 26 ASN cc_start: 0.9111 (m110) cc_final: 0.8816 (m110) REVERT: N 33 THR cc_start: 0.8797 (t) cc_final: 0.8430 (t) REVERT: N 42 LYS cc_start: 0.8072 (ptpp) cc_final: 0.7639 (ptpp) REVERT: N 43 ASP cc_start: 0.8834 (m-30) cc_final: 0.7904 (p0) REVERT: N 44 ASP cc_start: 0.8067 (t0) cc_final: 0.7605 (t0) REVERT: N 66 ARG cc_start: 0.9082 (mtp-110) cc_final: 0.8642 (mtp-110) REVERT: N 69 ASN cc_start: 0.9222 (m-40) cc_final: 0.8983 (m110) REVERT: N 87 ASN cc_start: 0.9277 (m110) cc_final: 0.8941 (m110) REVERT: N 158 ASP cc_start: 0.8995 (p0) cc_final: 0.8735 (p0) REVERT: N 221 ILE cc_start: 0.9251 (mt) cc_final: 0.8983 (mt) REVERT: N 226 ASP cc_start: 0.9171 (t70) cc_final: 0.8804 (p0) REVERT: N 309 PHE cc_start: 0.8548 (m-80) cc_final: 0.8287 (m-80) REVERT: N 333 GLU cc_start: 0.9089 (tp30) cc_final: 0.8726 (tp30) REVERT: N 418 ASP cc_start: 0.9115 (m-30) cc_final: 0.8896 (m-30) REVERT: N 459 LEU cc_start: 0.9450 (pp) cc_final: 0.9227 (pp) REVERT: O 26 ASN cc_start: 0.9431 (m-40) cc_final: 0.9147 (m110) REVERT: O 49 GLN cc_start: 0.9146 (tp40) cc_final: 0.8534 (tm-30) REVERT: O 76 GLN cc_start: 0.8506 (tp40) cc_final: 0.7717 (mm-40) REVERT: O 148 GLN cc_start: 0.8102 (tt0) cc_final: 0.7579 (pm20) REVERT: O 423 GLN cc_start: 0.8332 (tt0) cc_final: 0.7283 (tt0) REVERT: O 427 LYS cc_start: 0.9209 (pttm) cc_final: 0.8789 (pttt) REVERT: O 438 GLU cc_start: 0.8696 (tp30) cc_final: 0.8257 (tm-30) REVERT: O 451 ASP cc_start: 0.8657 (t0) cc_final: 0.8301 (t0) REVERT: O 467 GLN cc_start: 0.9254 (tt0) cc_final: 0.8991 (mm-40) REVERT: P 44 ASP cc_start: 0.6817 (t0) cc_final: 0.6455 (t70) REVERT: P 84 GLN cc_start: 0.9112 (tp40) cc_final: 0.8166 (tp40) REVERT: P 87 ASN cc_start: 0.9457 (t0) cc_final: 0.9158 (m110) REVERT: P 91 ARG cc_start: 0.9377 (tpp80) cc_final: 0.9083 (tpp80) REVERT: P 92 ILE cc_start: 0.9590 (mm) cc_final: 0.9344 (mm) REVERT: P 113 GLN cc_start: 0.9284 (tp40) cc_final: 0.9015 (tp40) REVERT: P 114 LYS cc_start: 0.9455 (ptpp) cc_final: 0.9128 (ptmm) REVERT: P 155 GLU cc_start: 0.8903 (tp30) cc_final: 0.8303 (tp30) REVERT: P 221 ILE cc_start: 0.9499 (mp) cc_final: 0.9256 (tp) REVERT: P 272 GLN cc_start: 0.9064 (pm20) cc_final: 0.8727 (pm20) REVERT: P 273 ASP cc_start: 0.8676 (m-30) cc_final: 0.8377 (m-30) REVERT: P 329 ASP cc_start: 0.9267 (p0) cc_final: 0.9044 (p0) REVERT: P 419 LEU cc_start: 0.8163 (mt) cc_final: 0.7942 (mt) REVERT: Q 26 ASN cc_start: 0.9102 (m-40) cc_final: 0.8733 (m-40) REVERT: Q 58 ILE cc_start: 0.9073 (tt) cc_final: 0.8852 (pt) REVERT: Q 62 ASN cc_start: 0.9454 (m-40) cc_final: 0.9196 (m110) REVERT: Q 76 GLN cc_start: 0.8849 (tp40) cc_final: 0.8258 (tp40) REVERT: Q 101 ASN cc_start: 0.7162 (m110) cc_final: 0.6911 (m110) REVERT: Q 125 ARG cc_start: 0.8904 (tpt90) cc_final: 0.8484 (tpt90) REVERT: Q 276 ASP cc_start: 0.9468 (p0) cc_final: 0.8828 (p0) REVERT: Q 297 LEU cc_start: 0.9049 (tp) cc_final: 0.8833 (tp) REVERT: Q 324 LYS cc_start: 0.8457 (mttt) cc_final: 0.7998 (mtmm) REVERT: Q 391 ASP cc_start: 0.8894 (t0) cc_final: 0.8609 (t0) REVERT: R 19 ASN cc_start: 0.9463 (m-40) cc_final: 0.9228 (t0) REVERT: R 30 GLN cc_start: 0.8264 (tp40) cc_final: 0.7986 (tm-30) REVERT: R 31 ARG cc_start: 0.8659 (ttm170) cc_final: 0.8337 (ttm110) REVERT: R 86 THR cc_start: 0.8630 (m) cc_final: 0.8421 (m) REVERT: R 125 ARG cc_start: 0.8360 (ttp80) cc_final: 0.8036 (ttp80) REVERT: R 135 ARG cc_start: 0.6262 (ptm-80) cc_final: 0.5824 (ptt180) REVERT: R 152 ASN cc_start: 0.8510 (t0) cc_final: 0.8111 (t0) REVERT: R 255 ASP cc_start: 0.8438 (m-30) cc_final: 0.8023 (m-30) REVERT: R 273 ASP cc_start: 0.9303 (m-30) cc_final: 0.8774 (t70) REVERT: R 290 SER cc_start: 0.9001 (m) cc_final: 0.8737 (t) REVERT: R 300 THR cc_start: 0.8723 (m) cc_final: 0.8416 (p) REVERT: R 416 ARG cc_start: 0.8063 (mtp85) cc_final: 0.7613 (mtp85) REVERT: R 431 ASP cc_start: 0.9034 (t70) cc_final: 0.8802 (t70) REVERT: S 19 ASN cc_start: 0.9600 (t0) cc_final: 0.9293 (t0) REVERT: S 26 ASN cc_start: 0.9577 (m-40) cc_final: 0.9303 (m110) REVERT: S 42 LYS cc_start: 0.8754 (pttm) cc_final: 0.8515 (pttm) REVERT: S 52 ASN cc_start: 0.9018 (m-40) cc_final: 0.8735 (m110) REVERT: S 76 GLN cc_start: 0.9501 (tp40) cc_final: 0.8954 (pp30) REVERT: S 83 GLN cc_start: 0.9196 (mm110) cc_final: 0.8750 (mm110) REVERT: S 92 ILE cc_start: 0.9235 (mm) cc_final: 0.8914 (mm) REVERT: S 136 LYS cc_start: 0.8452 (ptpt) cc_final: 0.8113 (pttm) REVERT: S 139 ASP cc_start: 0.8010 (p0) cc_final: 0.7318 (p0) REVERT: S 225 MET cc_start: 0.8726 (tpp) cc_final: 0.8356 (tpt) REVERT: S 384 LYS cc_start: 0.8742 (tppt) cc_final: 0.8486 (tttt) REVERT: S 400 ASN cc_start: 0.9325 (m-40) cc_final: 0.9058 (m110) REVERT: S 418 ASP cc_start: 0.8786 (m-30) cc_final: 0.8253 (m-30) REVERT: S 428 ASN cc_start: 0.9290 (m-40) cc_final: 0.9005 (t0) REVERT: S 431 ASP cc_start: 0.8958 (t0) cc_final: 0.8598 (t0) REVERT: S 432 ASN cc_start: 0.9096 (t0) cc_final: 0.8842 (t0) REVERT: S 441 THR cc_start: 0.9416 (t) cc_final: 0.9193 (p) REVERT: S 488 ARG cc_start: 0.8584 (mmm-85) cc_final: 0.8234 (mmm-85) REVERT: T 8 ASN cc_start: 0.8514 (p0) cc_final: 0.8290 (p0) REVERT: T 42 LYS cc_start: 0.8503 (ptpp) cc_final: 0.7440 (ptpp) REVERT: T 61 LEU cc_start: 0.9379 (mt) cc_final: 0.9097 (mt) REVERT: T 83 GLN cc_start: 0.9389 (pp30) cc_final: 0.8849 (pp30) REVERT: T 84 GLN cc_start: 0.8514 (mm110) cc_final: 0.7953 (mm-40) REVERT: T 116 VAL cc_start: 0.9384 (t) cc_final: 0.9136 (t) REVERT: T 126 ILE cc_start: 0.9202 (mt) cc_final: 0.8864 (mt) REVERT: T 276 ASP cc_start: 0.9241 (m-30) cc_final: 0.8917 (m-30) REVERT: T 333 GLU cc_start: 0.8620 (tp30) cc_final: 0.8417 (tp30) REVERT: T 416 ARG cc_start: 0.9124 (mtp180) cc_final: 0.8284 (mmm-85) REVERT: T 437 SER cc_start: 0.9412 (t) cc_final: 0.9066 (p) REVERT: T 444 ARG cc_start: 0.9154 (tmm-80) cc_final: 0.8938 (ttm-80) REVERT: T 462 ASN cc_start: 0.8513 (m-40) cc_final: 0.7544 (m-40) REVERT: U 6 ASN cc_start: 0.7999 (p0) cc_final: 0.7754 (p0) REVERT: U 23 ASN cc_start: 0.9377 (m-40) cc_final: 0.9160 (m110) REVERT: U 38 ILE cc_start: 0.7431 (tp) cc_final: 0.6997 (tp) REVERT: U 65 THR cc_start: 0.9603 (p) cc_final: 0.9311 (p) REVERT: U 66 ARG cc_start: 0.9039 (mmm160) cc_final: 0.8131 (mmm-85) REVERT: U 69 ASN cc_start: 0.9150 (m-40) cc_final: 0.8760 (m110) REVERT: U 84 GLN cc_start: 0.9037 (tp40) cc_final: 0.8597 (mm110) REVERT: U 115 GLU cc_start: 0.8607 (tp30) cc_final: 0.8371 (tp30) REVERT: U 152 ASN cc_start: 0.8505 (m-40) cc_final: 0.8275 (m-40) REVERT: U 155 GLU cc_start: 0.8738 (tp30) cc_final: 0.8415 (tp30) REVERT: U 273 ASP cc_start: 0.8588 (t70) cc_final: 0.8301 (t70) REVERT: U 329 ASP cc_start: 0.9218 (p0) cc_final: 0.8725 (p0) REVERT: U 384 LYS cc_start: 0.8797 (mmtm) cc_final: 0.8348 (mmtm) REVERT: U 406 ASP cc_start: 0.9141 (t70) cc_final: 0.8883 (t70) REVERT: U 424 ASN cc_start: 0.9316 (m-40) cc_final: 0.8869 (t0) REVERT: U 427 LYS cc_start: 0.9302 (pttm) cc_final: 0.9078 (pttt) REVERT: U 428 ASN cc_start: 0.9150 (m110) cc_final: 0.8661 (m110) REVERT: U 429 THR cc_start: 0.8682 (m) cc_final: 0.8452 (m) REVERT: U 438 GLU cc_start: 0.8206 (tp30) cc_final: 0.7780 (tp30) REVERT: U 446 ARG cc_start: 0.9212 (ttm-80) cc_final: 0.8692 (tpp80) REVERT: U 461 LYS cc_start: 0.9282 (ttpt) cc_final: 0.8959 (tmmt) REVERT: U 466 GLN cc_start: 0.8598 (mm110) cc_final: 0.8336 (mm-40) REVERT: V 91 ARG cc_start: 0.9415 (tpp-160) cc_final: 0.9198 (tpp-160) REVERT: V 95 LEU cc_start: 0.9226 (mt) cc_final: 0.8914 (mt) REVERT: V 132 PHE cc_start: 0.8771 (t80) cc_final: 0.8420 (t80) REVERT: V 240 PHE cc_start: 0.9051 (p90) cc_final: 0.8746 (p90) REVERT: V 252 LEU cc_start: 0.8049 (mp) cc_final: 0.7763 (mm) REVERT: V 254 PHE cc_start: 0.9366 (p90) cc_final: 0.9031 (p90) REVERT: V 309 PHE cc_start: 0.8837 (m-80) cc_final: 0.8366 (m-80) REVERT: V 354 TYR cc_start: 0.8137 (p90) cc_final: 0.7879 (p90) REVERT: V 467 GLN cc_start: 0.9375 (mm-40) cc_final: 0.9138 (mm-40) REVERT: V 472 ILE cc_start: 0.9341 (mm) cc_final: 0.9077 (mm) REVERT: V 475 GLN cc_start: 0.8965 (tp40) cc_final: 0.8602 (tp-100) REVERT: W 23 ASN cc_start: 0.9482 (m110) cc_final: 0.9258 (m110) REVERT: W 52 ASN cc_start: 0.9309 (m110) cc_final: 0.9057 (m110) REVERT: W 142 PHE cc_start: 0.6489 (t80) cc_final: 0.5636 (t80) REVERT: W 219 LYS cc_start: 0.9484 (ptpt) cc_final: 0.9005 (ptpt) REVERT: W 223 GLU cc_start: 0.9162 (pp20) cc_final: 0.8532 (pp20) REVERT: W 224 LYS cc_start: 0.9263 (mmpt) cc_final: 0.8818 (mmmt) REVERT: W 358 ASN cc_start: 0.8438 (t0) cc_final: 0.7936 (t0) REVERT: W 462 ASN cc_start: 0.8645 (m-40) cc_final: 0.7884 (m-40) REVERT: W 467 GLN cc_start: 0.9073 (mm110) cc_final: 0.8724 (mm110) REVERT: X 23 ASN cc_start: 0.9129 (m110) cc_final: 0.8810 (m110) REVERT: X 30 GLN cc_start: 0.9162 (tm-30) cc_final: 0.8556 (tm-30) REVERT: X 37 ARG cc_start: 0.8335 (ptm-80) cc_final: 0.8003 (tmm-80) REVERT: X 91 ARG cc_start: 0.9249 (tpt-90) cc_final: 0.8867 (mmm160) REVERT: X 108 ASP cc_start: 0.7578 (m-30) cc_final: 0.7346 (m-30) REVERT: X 114 LYS cc_start: 0.9446 (ptmm) cc_final: 0.9234 (ptmt) REVERT: X 333 GLU cc_start: 0.8849 (tp30) cc_final: 0.8502 (tp30) REVERT: X 354 TYR cc_start: 0.8510 (p90) cc_final: 0.8127 (p90) REVERT: X 426 PHE cc_start: 0.8757 (m-80) cc_final: 0.8487 (m-80) REVERT: X 466 GLN cc_start: 0.8941 (mm110) cc_final: 0.8680 (mm110) REVERT: X 487 LEU cc_start: 0.7795 (mm) cc_final: 0.7491 (mm) REVERT: Y 38 ILE cc_start: 0.8127 (pt) cc_final: 0.7364 (mm) REVERT: Y 44 ASP cc_start: 0.8233 (m-30) cc_final: 0.7851 (m-30) REVERT: Y 52 ASN cc_start: 0.9607 (m-40) cc_final: 0.9218 (m110) REVERT: Y 56 ASN cc_start: 0.9345 (m110) cc_final: 0.9085 (m-40) REVERT: Y 88 ILE cc_start: 0.9425 (mm) cc_final: 0.9163 (pt) REVERT: Y 128 ASP cc_start: 0.8995 (m-30) cc_final: 0.8683 (m-30) REVERT: Y 209 ASN cc_start: 0.9621 (m-40) cc_final: 0.9234 (p0) REVERT: Y 309 PHE cc_start: 0.9390 (m-80) cc_final: 0.8872 (m-80) REVERT: Y 354 TYR cc_start: 0.8572 (p90) cc_final: 0.7643 (p90) REVERT: Y 363 TYR cc_start: 0.7290 (t80) cc_final: 0.6857 (t80) REVERT: Y 435 ASN cc_start: 0.8753 (m110) cc_final: 0.8336 (m110) REVERT: Y 466 GLN cc_start: 0.9126 (tp40) cc_final: 0.8819 (mm-40) REVERT: Z 8 ASN cc_start: 0.8575 (p0) cc_final: 0.8256 (p0) REVERT: Z 44 ASP cc_start: 0.8041 (t0) cc_final: 0.7724 (t70) REVERT: Z 69 ASN cc_start: 0.8766 (m-40) cc_final: 0.8154 (m110) REVERT: Z 91 ARG cc_start: 0.8878 (mmm160) cc_final: 0.8525 (mmm160) REVERT: Z 119 GLN cc_start: 0.9464 (mm-40) cc_final: 0.9193 (mm110) REVERT: Z 152 ASN cc_start: 0.8532 (m110) cc_final: 0.8278 (m110) REVERT: Z 225 MET cc_start: 0.9256 (ttm) cc_final: 0.9016 (ttt) REVERT: Z 276 ASP cc_start: 0.8960 (m-30) cc_final: 0.8739 (m-30) REVERT: Z 354 TYR cc_start: 0.9205 (p90) cc_final: 0.8345 (p90) REVERT: Z 439 ASN cc_start: 0.8898 (m110) cc_final: 0.8654 (m110) REVERT: Z 462 ASN cc_start: 0.9146 (m-40) cc_final: 0.8882 (m-40) REVERT: a 19 ASN cc_start: 0.9420 (m-40) cc_final: 0.9108 (m-40) REVERT: a 23 ASN cc_start: 0.9405 (m-40) cc_final: 0.9178 (m110) REVERT: a 30 GLN cc_start: 0.8513 (tm-30) cc_final: 0.8134 (tm-30) REVERT: a 44 ASP cc_start: 0.9054 (t0) cc_final: 0.8696 (t0) REVERT: a 49 GLN cc_start: 0.9365 (tp40) cc_final: 0.9059 (tm-30) REVERT: a 69 ASN cc_start: 0.9197 (m-40) cc_final: 0.8751 (m110) REVERT: a 88 ILE cc_start: 0.9382 (mp) cc_final: 0.9052 (mm) REVERT: a 98 GLN cc_start: 0.9151 (tp-100) cc_final: 0.8936 (tp-100) REVERT: a 108 ASP cc_start: 0.7665 (m-30) cc_final: 0.7324 (m-30) REVERT: a 126 ILE cc_start: 0.8981 (pt) cc_final: 0.8536 (pt) REVERT: a 155 GLU cc_start: 0.9144 (tp30) cc_final: 0.8631 (tp30) REVERT: a 225 MET cc_start: 0.8812 (mtm) cc_final: 0.8516 (mtm) REVERT: a 255 ASP cc_start: 0.9126 (m-30) cc_final: 0.8735 (m-30) REVERT: a 391 ASP cc_start: 0.9190 (t0) cc_final: 0.8886 (t0) REVERT: a 444 ARG cc_start: 0.9526 (ttt180) cc_final: 0.9191 (ttm170) REVERT: b 26 ASN cc_start: 0.9232 (m-40) cc_final: 0.8968 (m110) REVERT: b 66 ARG cc_start: 0.9149 (mmm160) cc_final: 0.8886 (mmm160) REVERT: b 76 GLN cc_start: 0.9246 (tp40) cc_final: 0.8804 (tp40) REVERT: b 79 GLU cc_start: 0.8349 (tp30) cc_final: 0.7863 (tp30) REVERT: b 128 ASP cc_start: 0.9283 (t0) cc_final: 0.8822 (m-30) REVERT: b 224 LYS cc_start: 0.9458 (mmtt) cc_final: 0.9064 (mtmt) REVERT: b 225 MET cc_start: 0.8978 (mmp) cc_final: 0.8628 (mmp) REVERT: b 254 PHE cc_start: 0.9491 (p90) cc_final: 0.9145 (p90) REVERT: b 305 GLU cc_start: 0.8482 (pm20) cc_final: 0.8229 (pm20) REVERT: b 446 ARG cc_start: 0.8780 (mtp-110) cc_final: 0.8374 (mtp-110) REVERT: b 488 ARG cc_start: 0.6832 (mpt180) cc_final: 0.6412 (mmt-90) REVERT: c 17 ASN cc_start: 0.9274 (m110) cc_final: 0.8910 (m-40) REVERT: c 26 ASN cc_start: 0.9237 (m-40) cc_final: 0.9007 (m-40) REVERT: c 42 LYS cc_start: 0.9070 (pttm) cc_final: 0.8701 (ptmt) REVERT: c 44 ASP cc_start: 0.8316 (t0) cc_final: 0.7910 (t0) REVERT: c 69 ASN cc_start: 0.9319 (m-40) cc_final: 0.8770 (t0) REVERT: c 90 GLN cc_start: 0.9123 (pt0) cc_final: 0.8790 (pt0) REVERT: c 126 ILE cc_start: 0.9281 (mm) cc_final: 0.8944 (mm) REVERT: c 209 ASN cc_start: 0.9135 (m-40) cc_final: 0.8899 (m-40) REVERT: c 276 ASP cc_start: 0.9538 (p0) cc_final: 0.9298 (p0) REVERT: c 324 LYS cc_start: 0.9150 (mppt) cc_final: 0.8752 (mppt) REVERT: c 332 PHE cc_start: 0.7972 (t80) cc_final: 0.7511 (t80) REVERT: c 442 ASN cc_start: 0.9293 (t0) cc_final: 0.8494 (t0) REVERT: c 446 ARG cc_start: 0.8910 (mtt90) cc_final: 0.7649 (mtt90) REVERT: c 481 GLN cc_start: 0.8768 (tm-30) cc_final: 0.8518 (tm-30) REVERT: d 31 ARG cc_start: 0.9116 (mtt180) cc_final: 0.8803 (mtt-85) REVERT: d 34 THR cc_start: 0.9338 (p) cc_final: 0.8666 (p) REVERT: d 52 ASN cc_start: 0.9358 (m-40) cc_final: 0.9051 (m110) REVERT: d 62 ASN cc_start: 0.9360 (m-40) cc_final: 0.9061 (m110) REVERT: d 88 ILE cc_start: 0.9386 (mm) cc_final: 0.8976 (mm) REVERT: d 92 ILE cc_start: 0.9530 (mm) cc_final: 0.9290 (mm) REVERT: d 98 GLN cc_start: 0.9206 (tp40) cc_final: 0.9000 (tm-30) REVERT: d 119 GLN cc_start: 0.9249 (mm-40) cc_final: 0.8619 (tp40) REVERT: d 122 GLU cc_start: 0.8714 (tp30) cc_final: 0.8265 (tp30) REVERT: d 136 LYS cc_start: 0.9000 (pttm) cc_final: 0.8557 (ptmt) REVERT: d 139 ASP cc_start: 0.6009 (p0) cc_final: 0.5212 (p0) REVERT: d 148 GLN cc_start: 0.8603 (pp30) cc_final: 0.8291 (pp30) REVERT: d 155 GLU cc_start: 0.8009 (tm-30) cc_final: 0.7110 (tm-30) REVERT: d 233 SER cc_start: 0.8402 (p) cc_final: 0.8060 (p) REVERT: d 293 ASP cc_start: 0.8733 (p0) cc_final: 0.8490 (p0) REVERT: d 412 ILE cc_start: 0.9192 (tp) cc_final: 0.8895 (tp) REVERT: d 455 GLU cc_start: 0.8724 (mp0) cc_final: 0.8286 (mp0) REVERT: d 462 ASN cc_start: 0.8925 (m110) cc_final: 0.8644 (m110) REVERT: d 473 LEU cc_start: 0.9042 (mt) cc_final: 0.8766 (mt) REVERT: e 69 ASN cc_start: 0.9305 (m-40) cc_final: 0.8796 (t0) REVERT: e 76 GLN cc_start: 0.8958 (mm-40) cc_final: 0.8537 (mm-40) REVERT: e 79 GLU cc_start: 0.8084 (tp30) cc_final: 0.7560 (tp30) REVERT: e 83 GLN cc_start: 0.9351 (mt0) cc_final: 0.9056 (mt0) REVERT: e 91 ARG cc_start: 0.9512 (tpp-160) cc_final: 0.9170 (mmm160) REVERT: e 98 GLN cc_start: 0.9071 (tm-30) cc_final: 0.8742 (tm-30) REVERT: e 128 ASP cc_start: 0.9063 (t0) cc_final: 0.8737 (t70) REVERT: e 129 THR cc_start: 0.8856 (m) cc_final: 0.8544 (m) REVERT: e 208 LYS cc_start: 0.9073 (mmtt) cc_final: 0.8834 (mmmm) REVERT: e 219 LYS cc_start: 0.9709 (ptpp) cc_final: 0.9464 (mtmt) REVERT: e 221 ILE cc_start: 0.9610 (mm) cc_final: 0.9307 (mm) REVERT: e 226 ASP cc_start: 0.9140 (t70) cc_final: 0.8904 (p0) REVERT: e 427 LYS cc_start: 0.9028 (ptpp) cc_final: 0.8806 (pttm) REVERT: e 431 ASP cc_start: 0.8894 (t0) cc_final: 0.8417 (t0) REVERT: e 435 ASN cc_start: 0.8960 (m-40) cc_final: 0.8233 (m110) REVERT: e 461 LYS cc_start: 0.9387 (pptt) cc_final: 0.9009 (pptt) REVERT: e 463 GLN cc_start: 0.8871 (tm-30) cc_final: 0.8456 (tm-30) REVERT: e 475 GLN cc_start: 0.8991 (mm-40) cc_final: 0.8786 (mm-40) REVERT: f 43 ASP cc_start: 0.8982 (m-30) cc_final: 0.8377 (p0) REVERT: f 88 ILE cc_start: 0.9116 (mm) cc_final: 0.8862 (mm) REVERT: f 90 GLN cc_start: 0.8378 (mm-40) cc_final: 0.8061 (mm-40) REVERT: f 139 ASP cc_start: 0.7558 (p0) cc_final: 0.7348 (p0) REVERT: f 155 GLU cc_start: 0.8836 (tp30) cc_final: 0.8619 (tp30) REVERT: f 209 ASN cc_start: 0.9352 (m-40) cc_final: 0.8722 (t0) REVERT: f 224 LYS cc_start: 0.9197 (mtmt) cc_final: 0.8833 (mtmt) REVERT: f 256 VAL cc_start: 0.6838 (t) cc_final: 0.6397 (p) REVERT: f 288 THR cc_start: 0.7076 (p) cc_final: 0.6866 (p) REVERT: f 324 LYS cc_start: 0.8313 (mppt) cc_final: 0.8001 (mppt) REVERT: f 404 VAL cc_start: 0.9226 (t) cc_final: 0.8580 (t) REVERT: f 461 LYS cc_start: 0.9385 (pptt) cc_final: 0.9099 (pptt) REVERT: g 17 ASN cc_start: 0.9104 (t0) cc_final: 0.8889 (t0) REVERT: g 34 THR cc_start: 0.8580 (t) cc_final: 0.8277 (p) REVERT: g 79 GLU cc_start: 0.9166 (tp30) cc_final: 0.8659 (tp30) REVERT: g 152 ASN cc_start: 0.8975 (m110) cc_final: 0.8751 (m-40) REVERT: g 154 TYR cc_start: 0.7827 (m-80) cc_final: 0.7431 (m-80) REVERT: g 206 GLN cc_start: 0.7421 (tm-30) cc_final: 0.6904 (pp30) REVERT: g 209 ASN cc_start: 0.8291 (m-40) cc_final: 0.7887 (t0) REVERT: g 354 TYR cc_start: 0.8238 (p90) cc_final: 0.7870 (p90) REVERT: g 431 ASP cc_start: 0.8675 (t0) cc_final: 0.8236 (t70) REVERT: g 442 ASN cc_start: 0.8700 (t0) cc_final: 0.8371 (t0) REVERT: g 461 LYS cc_start: 0.9523 (pptt) cc_final: 0.9167 (pptt) REVERT: g 475 GLN cc_start: 0.9375 (tp-100) cc_final: 0.8764 (tp-100) outliers start: 5 outliers final: 1 residues processed: 3229 average time/residue: 0.9505 time to fit residues: 5427.2511 Evaluate side-chains 2628 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2626 time to evaluate : 8.460 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1584 random chunks: chunk 934 optimal weight: 0.7980 chunk 1504 optimal weight: 30.0000 chunk 918 optimal weight: 6.9990 chunk 713 optimal weight: 7.9990 chunk 1045 optimal weight: 3.9990 chunk 1578 optimal weight: 3.9990 chunk 1452 optimal weight: 0.2980 chunk 1256 optimal weight: 8.9990 chunk 130 optimal weight: 0.0980 chunk 970 optimal weight: 0.0370 chunk 770 optimal weight: 8.9990 overall best weight: 1.0460 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 462 ASN ** A 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN C 83 GLN ** C 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 358 ASN ** C 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 98 GLN ** D 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 57 GLN E 120 GLN ** E 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 277 GLN F 281 ASN ** F 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 432 ASN ** F 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 356 GLN G 439 ASN ** H 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 206 GLN H 277 GLN ** H 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 428 ASN ** H 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 358 ASN J 424 ASN ** J 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 17 ASN ** L 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 432 ASN M 442 ASN ** N 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 424 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 17 ASN ** O 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 432 ASN P 439 ASN P 462 ASN ** Q 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 326 GLN Q 415 GLN ** Q 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 462 ASN ** R 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 383 GLN ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 467 GLN ** S 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 439 ASN ** V 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 49 GLN V 56 ASN V 57 GLN ** V 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 356 GLN ** V 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 432 ASN W 19 ASN ** W 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 152 ASN ** W 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 13 ASN ** Y 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 148 GLN ** Y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 17 ASN ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 439 ASN ** a 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 467 GLN ** b 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 439 ASN ** b 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 90 GLN ** c 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 439 ASN c 462 ASN ** d 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 435 ASN ** d 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 90 GLN ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 439 ASN e 466 GLN ** f 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 432 ASN ** f 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 83 GLN ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 101 ASN ** g 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 374 GLN ** g 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 467 GLN Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7858 moved from start: 0.5388 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 113949 Z= 0.183 Angle : 0.684 15.289 154968 Z= 0.366 Chirality : 0.044 0.282 19437 Planarity : 0.003 0.055 20823 Dihedral : 4.880 54.438 16764 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 20.61 Ramachandran Plot: Outliers : 0.20 % Allowed : 9.56 % Favored : 90.24 % Rotamer: Outliers : 0.25 % Allowed : 0.58 % Favored : 99.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.07), residues: 15939 helix: 1.98 (0.06), residues: 6916 sheet: -1.40 (0.11), residues: 2235 loop : -2.62 (0.07), residues: 6788 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.045 0.002 PHE C 376 TYR 0.043 0.002 TYR b 154 ARG 0.014 0.001 ARG A 425 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31878 Ramachandran restraints generated. 15939 Oldfield, 0 Emsley, 15939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3112 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 3107 time to evaluate : 8.888 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 36 TYR cc_start: 0.8490 (m-10) cc_final: 0.8008 (m-80) REVERT: A 43 ASP cc_start: 0.8682 (m-30) cc_final: 0.8117 (p0) REVERT: A 62 ASN cc_start: 0.9299 (m110) cc_final: 0.9039 (m110) REVERT: A 95 LEU cc_start: 0.8849 (mt) cc_final: 0.8278 (mt) REVERT: A 98 GLN cc_start: 0.9247 (pt0) cc_final: 0.8908 (pp30) REVERT: A 152 ASN cc_start: 0.8221 (m110) cc_final: 0.7785 (m110) REVERT: A 276 ASP cc_start: 0.9184 (m-30) cc_final: 0.8851 (m-30) REVERT: A 396 ASP cc_start: 0.8541 (m-30) cc_final: 0.8214 (m-30) REVERT: A 406 ASP cc_start: 0.9053 (m-30) cc_final: 0.8713 (m-30) REVERT: A 433 LEU cc_start: 0.8981 (mm) cc_final: 0.8714 (mm) REVERT: A 444 ARG cc_start: 0.9190 (ttt180) cc_final: 0.8967 (ttt90) REVERT: A 463 GLN cc_start: 0.8890 (pm20) cc_final: 0.8599 (pm20) REVERT: B 23 ASN cc_start: 0.9601 (m110) cc_final: 0.9383 (m110) REVERT: B 70 ASP cc_start: 0.9134 (m-30) cc_final: 0.8861 (m-30) REVERT: B 79 GLU cc_start: 0.8971 (tm-30) cc_final: 0.8740 (tm-30) REVERT: B 125 ARG cc_start: 0.9343 (ttp80) cc_final: 0.9068 (ttp80) REVERT: B 136 LYS cc_start: 0.9045 (pttm) cc_final: 0.8534 (ptmm) REVERT: B 155 GLU cc_start: 0.8411 (mm-30) cc_final: 0.8103 (mm-30) REVERT: B 427 LYS cc_start: 0.9678 (pttp) cc_final: 0.9372 (pttm) REVERT: B 439 ASN cc_start: 0.8517 (t160) cc_final: 0.8233 (t0) REVERT: B 455 GLU cc_start: 0.9490 (mp0) cc_final: 0.8653 (mp0) REVERT: C 31 ARG cc_start: 0.8977 (ptp-110) cc_final: 0.8516 (ptp-110) REVERT: C 49 GLN cc_start: 0.9356 (tp40) cc_final: 0.9087 (tm-30) REVERT: C 54 LEU cc_start: 0.9534 (mp) cc_final: 0.9176 (mt) REVERT: C 57 GLN cc_start: 0.8938 (mt0) cc_final: 0.8566 (mt0) REVERT: C 79 GLU cc_start: 0.8840 (tm-30) cc_final: 0.8538 (tp30) REVERT: C 87 ASN cc_start: 0.9554 (m110) cc_final: 0.8787 (m110) REVERT: C 120 GLN cc_start: 0.8433 (tt0) cc_final: 0.7908 (pt0) REVERT: C 154 TYR cc_start: 0.7657 (m-80) cc_final: 0.7019 (m-80) REVERT: C 276 ASP cc_start: 0.8973 (m-30) cc_final: 0.8719 (m-30) REVERT: C 433 LEU cc_start: 0.8829 (mm) cc_final: 0.8629 (mm) REVERT: C 436 ILE cc_start: 0.9256 (mt) cc_final: 0.8908 (mt) REVERT: C 442 ASN cc_start: 0.9025 (t0) cc_final: 0.8759 (t0) REVERT: C 464 VAL cc_start: 0.9480 (t) cc_final: 0.9267 (t) REVERT: D 62 ASN cc_start: 0.9151 (m110) cc_final: 0.8818 (m110) REVERT: D 83 GLN cc_start: 0.8994 (tm-30) cc_final: 0.8762 (tm-30) REVERT: D 87 ASN cc_start: 0.9268 (p0) cc_final: 0.8944 (p0) REVERT: D 88 ILE cc_start: 0.9169 (mm) cc_final: 0.8397 (mm) REVERT: D 122 GLU cc_start: 0.8629 (tm-30) cc_final: 0.7617 (tm-30) REVERT: D 123 LEU cc_start: 0.9164 (tt) cc_final: 0.8913 (tp) REVERT: D 125 ARG cc_start: 0.8617 (ttp80) cc_final: 0.8115 (tmm-80) REVERT: D 126 ILE cc_start: 0.8633 (mt) cc_final: 0.8182 (mt) REVERT: D 139 ASP cc_start: 0.8600 (p0) cc_final: 0.8375 (p0) REVERT: D 148 GLN cc_start: 0.7585 (tm-30) cc_final: 0.6612 (tp40) REVERT: D 255 ASP cc_start: 0.8798 (p0) cc_final: 0.8254 (m-30) REVERT: D 276 ASP cc_start: 0.9300 (m-30) cc_final: 0.9057 (m-30) REVERT: D 333 GLU cc_start: 0.9235 (tp30) cc_final: 0.8574 (tm-30) REVERT: D 391 ASP cc_start: 0.8833 (t0) cc_final: 0.8584 (t0) REVERT: D 427 LYS cc_start: 0.9420 (pttm) cc_final: 0.8996 (pttm) REVERT: D 428 ASN cc_start: 0.9375 (m110) cc_final: 0.9053 (m-40) REVERT: D 439 ASN cc_start: 0.7913 (m-40) cc_final: 0.7324 (m-40) REVERT: D 484 LEU cc_start: 0.8885 (mm) cc_final: 0.8627 (mm) REVERT: E 26 ASN cc_start: 0.9268 (m110) cc_final: 0.8880 (m110) REVERT: E 44 ASP cc_start: 0.7837 (t0) cc_final: 0.7427 (t0) REVERT: E 87 ASN cc_start: 0.9040 (m110) cc_final: 0.8778 (m110) REVERT: E 109 ARG cc_start: 0.7859 (ptp-170) cc_final: 0.6638 (mmt180) REVERT: E 128 ASP cc_start: 0.8961 (t0) cc_final: 0.8697 (t0) REVERT: E 138 LEU cc_start: 0.8992 (pt) cc_final: 0.8705 (pt) REVERT: E 148 GLN cc_start: 0.8016 (tt0) cc_final: 0.7497 (pm20) REVERT: E 149 VAL cc_start: 0.9333 (t) cc_final: 0.8929 (t) REVERT: E 152 ASN cc_start: 0.8934 (t0) cc_final: 0.8584 (t0) REVERT: E 155 GLU cc_start: 0.8399 (tm-30) cc_final: 0.7830 (tm-30) REVERT: E 165 SER cc_start: 0.9565 (m) cc_final: 0.9223 (p) REVERT: E 273 ASP cc_start: 0.8726 (t0) cc_final: 0.8453 (t70) REVERT: E 427 LYS cc_start: 0.9243 (pttp) cc_final: 0.8851 (pttm) REVERT: E 462 ASN cc_start: 0.8800 (m-40) cc_final: 0.8470 (m-40) REVERT: F 31 ARG cc_start: 0.8599 (mtt180) cc_final: 0.7965 (mtm110) REVERT: F 32 LEU cc_start: 0.9240 (tp) cc_final: 0.8593 (mm) REVERT: F 66 ARG cc_start: 0.7099 (ttm-80) cc_final: 0.6403 (tpt170) REVERT: F 76 GLN cc_start: 0.9550 (tp40) cc_final: 0.9237 (tp-100) REVERT: F 219 LYS cc_start: 0.9305 (ttmt) cc_final: 0.8956 (mttm) REVERT: F 231 ASN cc_start: 0.9039 (m110) cc_final: 0.8719 (m110) REVERT: F 354 TYR cc_start: 0.8209 (p90) cc_final: 0.7641 (p90) REVERT: F 416 ARG cc_start: 0.8386 (ptm160) cc_final: 0.7662 (tpt170) REVERT: F 427 LYS cc_start: 0.9517 (pptt) cc_final: 0.9090 (pptt) REVERT: F 446 ARG cc_start: 0.8819 (mtp-110) cc_final: 0.8438 (mtp-110) REVERT: F 455 GLU cc_start: 0.8480 (tm-30) cc_final: 0.7260 (tm-30) REVERT: G 37 ARG cc_start: 0.8499 (ptm-80) cc_final: 0.8238 (ttp80) REVERT: G 42 LYS cc_start: 0.8346 (ptpt) cc_final: 0.7923 (ptpp) REVERT: G 57 GLN cc_start: 0.9006 (tp-100) cc_final: 0.8578 (tp-100) REVERT: G 61 LEU cc_start: 0.9704 (mt) cc_final: 0.9409 (mt) REVERT: G 69 ASN cc_start: 0.9196 (m110) cc_final: 0.8850 (t0) REVERT: G 91 ARG cc_start: 0.9326 (tpm170) cc_final: 0.8774 (tpm170) REVERT: G 136 LYS cc_start: 0.8697 (pttm) cc_final: 0.8079 (mttm) REVERT: G 223 GLU cc_start: 0.9403 (tp30) cc_final: 0.8970 (tp30) REVERT: G 332 PHE cc_start: 0.8903 (p90) cc_final: 0.8349 (p90) REVERT: G 428 ASN cc_start: 0.8690 (m110) cc_final: 0.7964 (t0) REVERT: G 430 ILE cc_start: 0.9188 (tt) cc_final: 0.8975 (tt) REVERT: G 431 ASP cc_start: 0.8931 (m-30) cc_final: 0.8699 (m-30) REVERT: G 462 ASN cc_start: 0.9248 (m-40) cc_final: 0.8441 (t0) REVERT: G 463 GLN cc_start: 0.8918 (tp40) cc_final: 0.8659 (tm-30) REVERT: G 484 LEU cc_start: 0.8464 (mm) cc_final: 0.8080 (mm) REVERT: H 30 GLN cc_start: 0.8728 (tm-30) cc_final: 0.8202 (tm-30) REVERT: H 31 ARG cc_start: 0.8908 (mtt180) cc_final: 0.8680 (ttm110) REVERT: H 36 TYR cc_start: 0.8867 (m-80) cc_final: 0.8659 (m-80) REVERT: H 69 ASN cc_start: 0.9233 (m110) cc_final: 0.8972 (m110) REVERT: H 79 GLU cc_start: 0.8802 (tp30) cc_final: 0.8364 (tp30) REVERT: H 84 GLN cc_start: 0.8678 (mm-40) cc_final: 0.7699 (tp40) REVERT: H 125 ARG cc_start: 0.7928 (ttp80) cc_final: 0.7707 (tmm-80) REVERT: H 126 ILE cc_start: 0.9174 (mt) cc_final: 0.8659 (mt) REVERT: H 265 LEU cc_start: 0.8700 (mt) cc_final: 0.8443 (mt) REVERT: H 332 PHE cc_start: 0.8603 (m-80) cc_final: 0.8133 (m-10) REVERT: H 418 ASP cc_start: 0.8862 (m-30) cc_final: 0.8657 (m-30) REVERT: H 427 LYS cc_start: 0.8831 (ptpp) cc_final: 0.8414 (ptpp) REVERT: H 442 ASN cc_start: 0.9112 (t0) cc_final: 0.8545 (t0) REVERT: I 52 ASN cc_start: 0.9664 (m110) cc_final: 0.9403 (m110) REVERT: I 142 PHE cc_start: 0.7799 (t80) cc_final: 0.7535 (t80) REVERT: I 158 ASP cc_start: 0.8851 (p0) cc_final: 0.8292 (p0) REVERT: I 219 LYS cc_start: 0.9699 (mtmt) cc_final: 0.9224 (mtmm) REVERT: I 223 GLU cc_start: 0.9673 (mp0) cc_final: 0.9383 (mp0) REVERT: I 233 SER cc_start: 0.8597 (t) cc_final: 0.8144 (p) REVERT: I 240 PHE cc_start: 0.8247 (p90) cc_final: 0.7971 (p90) REVERT: I 354 TYR cc_start: 0.8612 (p90) cc_final: 0.8373 (p90) REVERT: J 42 LYS cc_start: 0.8424 (pttm) cc_final: 0.8043 (pttm) REVERT: J 43 ASP cc_start: 0.8820 (m-30) cc_final: 0.8244 (p0) REVERT: J 44 ASP cc_start: 0.8881 (m-30) cc_final: 0.8669 (m-30) REVERT: J 52 ASN cc_start: 0.9319 (m110) cc_final: 0.9057 (m110) REVERT: J 69 ASN cc_start: 0.8889 (t0) cc_final: 0.8431 (t0) REVERT: J 89 LEU cc_start: 0.9248 (tp) cc_final: 0.8942 (tp) REVERT: J 128 ASP cc_start: 0.9338 (t0) cc_final: 0.9062 (m-30) REVERT: J 137 LEU cc_start: 0.8981 (mt) cc_final: 0.8731 (mp) REVERT: J 152 ASN cc_start: 0.9155 (m-40) cc_final: 0.8786 (p0) REVERT: J 324 LYS cc_start: 0.8944 (mppt) cc_final: 0.8528 (mppt) REVERT: J 376 PHE cc_start: 0.8781 (m-10) cc_final: 0.8201 (m-10) REVERT: J 412 ILE cc_start: 0.9469 (pt) cc_final: 0.9257 (pt) REVERT: J 418 ASP cc_start: 0.9155 (t0) cc_final: 0.8911 (t0) REVERT: J 461 LYS cc_start: 0.4510 (tttp) cc_final: 0.3925 (ptmt) REVERT: J 467 GLN cc_start: 0.9559 (mp10) cc_final: 0.9211 (mp10) REVERT: K 31 ARG cc_start: 0.8985 (ttm110) cc_final: 0.8419 (ttp-110) REVERT: K 43 ASP cc_start: 0.8465 (m-30) cc_final: 0.8006 (p0) REVERT: K 91 ARG cc_start: 0.9369 (tpt-90) cc_final: 0.8635 (mmm160) REVERT: K 98 GLN cc_start: 0.9453 (tp40) cc_final: 0.9249 (tp-100) REVERT: K 223 GLU cc_start: 0.8903 (pp20) cc_final: 0.8691 (pp20) REVERT: K 237 ARG cc_start: 0.8875 (ttm110) cc_final: 0.8081 (ttm170) REVERT: K 273 ASP cc_start: 0.9370 (m-30) cc_final: 0.9109 (m-30) REVERT: K 284 LYS cc_start: 0.9171 (pttm) cc_final: 0.8870 (pttm) REVERT: K 297 LEU cc_start: 0.8423 (mt) cc_final: 0.8001 (mt) REVERT: K 384 LYS cc_start: 0.9318 (mppt) cc_final: 0.9086 (tppt) REVERT: K 423 GLN cc_start: 0.8819 (mt0) cc_final: 0.8478 (mm-40) REVERT: K 424 ASN cc_start: 0.8547 (m-40) cc_final: 0.8279 (m110) REVERT: K 431 ASP cc_start: 0.8844 (t70) cc_final: 0.8606 (t70) REVERT: K 466 GLN cc_start: 0.9117 (mm110) cc_final: 0.8775 (mm-40) REVERT: L 13 ASN cc_start: 0.8371 (m-40) cc_final: 0.7743 (p0) REVERT: L 69 ASN cc_start: 0.9129 (m110) cc_final: 0.8822 (m110) REVERT: L 79 GLU cc_start: 0.8460 (tp30) cc_final: 0.8249 (tp30) REVERT: L 88 ILE cc_start: 0.9221 (mm) cc_final: 0.8982 (mm) REVERT: L 108 ASP cc_start: 0.8384 (m-30) cc_final: 0.8166 (m-30) REVERT: L 223 GLU cc_start: 0.9535 (mp0) cc_final: 0.9226 (mp0) REVERT: L 424 ASN cc_start: 0.9452 (m-40) cc_final: 0.9180 (m-40) REVERT: L 427 LYS cc_start: 0.9477 (pttm) cc_final: 0.9074 (pmtt) REVERT: L 428 ASN cc_start: 0.9148 (m-40) cc_final: 0.8788 (m-40) REVERT: L 444 ARG cc_start: 0.9203 (ttt180) cc_final: 0.8883 (ttp80) REVERT: L 462 ASN cc_start: 0.8985 (m-40) cc_final: 0.8430 (m-40) REVERT: L 475 GLN cc_start: 0.8601 (tp40) cc_final: 0.8341 (tp40) REVERT: M 57 GLN cc_start: 0.9485 (tp-100) cc_final: 0.9228 (tp-100) REVERT: M 61 LEU cc_start: 0.9389 (mt) cc_final: 0.9045 (mt) REVERT: M 72 ILE cc_start: 0.9435 (pt) cc_final: 0.9157 (pt) REVERT: M 76 GLN cc_start: 0.9296 (mm-40) cc_final: 0.8904 (mm-40) REVERT: M 95 LEU cc_start: 0.9594 (mt) cc_final: 0.9087 (mt) REVERT: M 122 GLU cc_start: 0.8835 (mp0) cc_final: 0.8508 (mp0) REVERT: M 254 PHE cc_start: 0.9489 (p90) cc_final: 0.9179 (p90) REVERT: M 309 PHE cc_start: 0.9347 (m-80) cc_final: 0.9007 (m-80) REVERT: M 376 PHE cc_start: 0.9085 (m-80) cc_final: 0.8668 (m-80) REVERT: M 391 ASP cc_start: 0.8742 (t0) cc_final: 0.8442 (t70) REVERT: M 396 ASP cc_start: 0.8253 (p0) cc_final: 0.7994 (p0) REVERT: M 418 ASP cc_start: 0.8388 (m-30) cc_final: 0.8115 (m-30) REVERT: M 424 ASN cc_start: 0.9246 (t0) cc_final: 0.8901 (t0) REVERT: M 444 ARG cc_start: 0.9424 (ttp-110) cc_final: 0.9054 (ttp80) REVERT: M 459 LEU cc_start: 0.8426 (pp) cc_final: 0.7342 (pp) REVERT: M 460 SER cc_start: 0.9056 (p) cc_final: 0.8544 (p) REVERT: M 461 LYS cc_start: 0.9026 (tttt) cc_final: 0.8325 (ttmt) REVERT: M 463 GLN cc_start: 0.8956 (mp-120) cc_final: 0.8265 (mp10) REVERT: M 467 GLN cc_start: 0.8827 (mm-40) cc_final: 0.7822 (tt0) REVERT: M 481 GLN cc_start: 0.7989 (mt0) cc_final: 0.7702 (mt0) REVERT: N 21 SER cc_start: 0.9234 (m) cc_final: 0.8832 (p) REVERT: N 26 ASN cc_start: 0.9084 (m110) cc_final: 0.8783 (m110) REVERT: N 33 THR cc_start: 0.8800 (t) cc_final: 0.8457 (t) REVERT: N 43 ASP cc_start: 0.8859 (m-30) cc_final: 0.8122 (p0) REVERT: N 44 ASP cc_start: 0.8093 (t0) cc_final: 0.7645 (t0) REVERT: N 66 ARG cc_start: 0.9071 (mtp-110) cc_final: 0.8610 (mtp180) REVERT: N 69 ASN cc_start: 0.9186 (m-40) cc_final: 0.8958 (m110) REVERT: N 87 ASN cc_start: 0.9253 (m110) cc_final: 0.8943 (m110) REVERT: N 158 ASP cc_start: 0.9046 (p0) cc_final: 0.8753 (p0) REVERT: N 226 ASP cc_start: 0.9169 (t70) cc_final: 0.8914 (p0) REVERT: N 309 PHE cc_start: 0.8592 (m-80) cc_final: 0.8266 (m-80) REVERT: N 324 LYS cc_start: 0.8572 (mptt) cc_final: 0.8180 (mmmt) REVERT: N 333 GLU cc_start: 0.9081 (tp30) cc_final: 0.8633 (tp30) REVERT: N 459 LEU cc_start: 0.9433 (pp) cc_final: 0.9232 (pp) REVERT: O 26 ASN cc_start: 0.9415 (m-40) cc_final: 0.9114 (m110) REVERT: O 38 ILE cc_start: 0.8183 (pt) cc_final: 0.7750 (tp) REVERT: O 49 GLN cc_start: 0.9140 (tp40) cc_final: 0.8523 (tm-30) REVERT: O 76 GLN cc_start: 0.8598 (tp40) cc_final: 0.7845 (mm-40) REVERT: O 148 GLN cc_start: 0.8075 (tt0) cc_final: 0.7568 (pm20) REVERT: O 165 SER cc_start: 0.9036 (m) cc_final: 0.8754 (t) REVERT: O 423 GLN cc_start: 0.8297 (tt0) cc_final: 0.7403 (tt0) REVERT: O 427 LYS cc_start: 0.9214 (pttm) cc_final: 0.8640 (pttt) REVERT: O 438 GLU cc_start: 0.8703 (tp30) cc_final: 0.8285 (tm-30) REVERT: O 451 ASP cc_start: 0.8691 (t0) cc_final: 0.8312 (t0) REVERT: O 467 GLN cc_start: 0.9257 (tt0) cc_final: 0.8983 (mm-40) REVERT: P 24 ASP cc_start: 0.9316 (m-30) cc_final: 0.9093 (m-30) REVERT: P 66 ARG cc_start: 0.9327 (mmm-85) cc_final: 0.9009 (mmm-85) REVERT: P 84 GLN cc_start: 0.9119 (tp40) cc_final: 0.8192 (tp40) REVERT: P 87 ASN cc_start: 0.9452 (t0) cc_final: 0.9143 (m110) REVERT: P 91 ARG cc_start: 0.9363 (tpp80) cc_final: 0.9061 (tpp80) REVERT: P 92 ILE cc_start: 0.9593 (mm) cc_final: 0.9347 (mm) REVERT: P 113 GLN cc_start: 0.9287 (tp40) cc_final: 0.9008 (tp40) REVERT: P 114 LYS cc_start: 0.9455 (ptpp) cc_final: 0.9132 (ptmm) REVERT: P 155 GLU cc_start: 0.8919 (tp30) cc_final: 0.8312 (tp30) REVERT: P 255 ASP cc_start: 0.8884 (t0) cc_final: 0.8654 (p0) REVERT: P 272 GLN cc_start: 0.9058 (pm20) cc_final: 0.8736 (pm20) REVERT: P 293 ASP cc_start: 0.9275 (p0) cc_final: 0.8984 (p0) REVERT: P 459 LEU cc_start: 0.9426 (pp) cc_final: 0.8994 (pp) REVERT: P 463 GLN cc_start: 0.8673 (mt0) cc_final: 0.8465 (mp10) REVERT: Q 26 ASN cc_start: 0.9124 (m-40) cc_final: 0.8749 (m-40) REVERT: Q 58 ILE cc_start: 0.9106 (tt) cc_final: 0.8860 (pt) REVERT: Q 62 ASN cc_start: 0.9454 (m-40) cc_final: 0.9175 (m110) REVERT: Q 76 GLN cc_start: 0.8857 (tp40) cc_final: 0.8240 (tp40) REVERT: Q 101 ASN cc_start: 0.7196 (m110) cc_final: 0.6930 (m110) REVERT: Q 125 ARG cc_start: 0.8925 (tpt90) cc_final: 0.8552 (tpt90) REVERT: Q 297 LEU cc_start: 0.9071 (tp) cc_final: 0.8756 (tp) REVERT: Q 324 LYS cc_start: 0.8403 (mttt) cc_final: 0.7953 (mtmm) REVERT: Q 455 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8425 (mm-30) REVERT: Q 462 ASN cc_start: 0.8673 (t160) cc_final: 0.8415 (t0) REVERT: R 19 ASN cc_start: 0.9462 (m-40) cc_final: 0.9212 (t0) REVERT: R 31 ARG cc_start: 0.8674 (ttm170) cc_final: 0.8334 (ttm110) REVERT: R 48 LEU cc_start: 0.8936 (tt) cc_final: 0.8722 (tt) REVERT: R 52 ASN cc_start: 0.9234 (m-40) cc_final: 0.8950 (m-40) REVERT: R 86 THR cc_start: 0.8623 (m) cc_final: 0.8421 (m) REVERT: R 125 ARG cc_start: 0.8286 (ttp80) cc_final: 0.7957 (ttp80) REVERT: R 135 ARG cc_start: 0.6311 (ptm-80) cc_final: 0.5960 (ptt180) REVERT: R 152 ASN cc_start: 0.8526 (t0) cc_final: 0.8118 (t0) REVERT: R 255 ASP cc_start: 0.8434 (m-30) cc_final: 0.8033 (m-30) REVERT: R 273 ASP cc_start: 0.9311 (m-30) cc_final: 0.8773 (t70) REVERT: R 290 SER cc_start: 0.9012 (m) cc_final: 0.8757 (t) REVERT: R 300 THR cc_start: 0.8693 (m) cc_final: 0.8372 (p) REVERT: R 416 ARG cc_start: 0.8146 (mtp85) cc_final: 0.7695 (mtp85) REVERT: R 431 ASP cc_start: 0.9024 (t70) cc_final: 0.8796 (t70) REVERT: S 26 ASN cc_start: 0.9578 (m-40) cc_final: 0.9314 (m110) REVERT: S 52 ASN cc_start: 0.9041 (m-40) cc_final: 0.8723 (m110) REVERT: S 76 GLN cc_start: 0.9508 (tp40) cc_final: 0.8961 (pp30) REVERT: S 83 GLN cc_start: 0.9207 (mm110) cc_final: 0.8742 (mm110) REVERT: S 92 ILE cc_start: 0.9232 (mm) cc_final: 0.8914 (mm) REVERT: S 136 LYS cc_start: 0.8439 (ptpt) cc_final: 0.8133 (pttm) REVERT: S 139 ASP cc_start: 0.7899 (p0) cc_final: 0.7129 (p0) REVERT: S 154 TYR cc_start: 0.8167 (m-10) cc_final: 0.7884 (m-10) REVERT: S 225 MET cc_start: 0.8718 (tpp) cc_final: 0.8351 (tpt) REVERT: S 309 PHE cc_start: 0.9051 (m-80) cc_final: 0.8813 (m-80) REVERT: S 384 LYS cc_start: 0.8758 (tppt) cc_final: 0.8382 (tttt) REVERT: S 400 ASN cc_start: 0.9325 (m-40) cc_final: 0.9092 (m-40) REVERT: S 418 ASP cc_start: 0.8806 (m-30) cc_final: 0.8267 (m-30) REVERT: S 428 ASN cc_start: 0.9284 (m-40) cc_final: 0.9044 (t0) REVERT: S 431 ASP cc_start: 0.8965 (t0) cc_final: 0.8623 (t0) REVERT: S 432 ASN cc_start: 0.9090 (t0) cc_final: 0.8856 (t0) REVERT: S 441 THR cc_start: 0.9391 (t) cc_final: 0.9152 (p) REVERT: S 488 ARG cc_start: 0.8582 (mmm-85) cc_final: 0.8231 (mmm-85) REVERT: T 8 ASN cc_start: 0.8471 (p0) cc_final: 0.8195 (p0) REVERT: T 42 LYS cc_start: 0.8466 (ptpp) cc_final: 0.7614 (ptpp) REVERT: T 61 LEU cc_start: 0.9391 (mt) cc_final: 0.9114 (mt) REVERT: T 83 GLN cc_start: 0.9364 (pp30) cc_final: 0.8831 (pp30) REVERT: T 84 GLN cc_start: 0.8456 (mm110) cc_final: 0.7925 (mm-40) REVERT: T 87 ASN cc_start: 0.8936 (m110) cc_final: 0.8674 (m110) REVERT: T 91 ARG cc_start: 0.9322 (tpp80) cc_final: 0.9014 (tpp-160) REVERT: T 126 ILE cc_start: 0.9182 (mt) cc_final: 0.8805 (mt) REVERT: T 209 ASN cc_start: 0.8997 (m-40) cc_final: 0.8366 (p0) REVERT: T 223 GLU cc_start: 0.9247 (mp0) cc_final: 0.8995 (mp0) REVERT: T 244 VAL cc_start: 0.8580 (t) cc_final: 0.8378 (t) REVERT: T 274 LEU cc_start: 0.9410 (tt) cc_final: 0.9087 (pp) REVERT: T 297 LEU cc_start: 0.8834 (tp) cc_final: 0.8613 (tp) REVERT: T 428 ASN cc_start: 0.9409 (m-40) cc_final: 0.9204 (m-40) REVERT: T 437 SER cc_start: 0.9411 (t) cc_final: 0.9013 (p) REVERT: T 444 ARG cc_start: 0.9166 (tmm-80) cc_final: 0.8939 (ttm-80) REVERT: T 462 ASN cc_start: 0.8445 (m-40) cc_final: 0.7484 (m-40) REVERT: U 6 ASN cc_start: 0.7946 (p0) cc_final: 0.7727 (p0) REVERT: U 23 ASN cc_start: 0.9381 (m-40) cc_final: 0.9164 (m110) REVERT: U 65 THR cc_start: 0.9585 (p) cc_final: 0.9311 (p) REVERT: U 66 ARG cc_start: 0.9038 (mmm160) cc_final: 0.8160 (mmm-85) REVERT: U 69 ASN cc_start: 0.9132 (m-40) cc_final: 0.8709 (m110) REVERT: U 84 GLN cc_start: 0.9044 (tp40) cc_final: 0.8592 (mm110) REVERT: U 125 ARG cc_start: 0.9015 (ttp80) cc_final: 0.8702 (tmm-80) REVERT: U 152 ASN cc_start: 0.8503 (m-40) cc_final: 0.8294 (m-40) REVERT: U 155 GLU cc_start: 0.8746 (tp30) cc_final: 0.8391 (tp30) REVERT: U 219 LYS cc_start: 0.9393 (mtmm) cc_final: 0.8979 (mtmm) REVERT: U 273 ASP cc_start: 0.8592 (t70) cc_final: 0.8294 (t70) REVERT: U 329 ASP cc_start: 0.9220 (p0) cc_final: 0.8743 (p0) REVERT: U 384 LYS cc_start: 0.8723 (mmtm) cc_final: 0.8394 (mmtm) REVERT: U 406 ASP cc_start: 0.9144 (t70) cc_final: 0.8925 (t70) REVERT: U 424 ASN cc_start: 0.9290 (m-40) cc_final: 0.8873 (t0) REVERT: U 427 LYS cc_start: 0.9310 (pttm) cc_final: 0.9073 (pttt) REVERT: U 428 ASN cc_start: 0.9174 (m110) cc_final: 0.8683 (m110) REVERT: U 429 THR cc_start: 0.8656 (m) cc_final: 0.8421 (m) REVERT: U 438 GLU cc_start: 0.8233 (tp30) cc_final: 0.7829 (tp30) REVERT: U 446 ARG cc_start: 0.9250 (ttm-80) cc_final: 0.8751 (ttp80) REVERT: U 461 LYS cc_start: 0.9273 (ttpt) cc_final: 0.8945 (tmmt) REVERT: U 466 GLN cc_start: 0.8586 (mm110) cc_final: 0.8322 (mm-40) REVERT: V 76 GLN cc_start: 0.9073 (mp10) cc_final: 0.8837 (mp10) REVERT: V 91 ARG cc_start: 0.9437 (tpp-160) cc_final: 0.9190 (tpp-160) REVERT: V 95 LEU cc_start: 0.9185 (mt) cc_final: 0.8858 (mt) REVERT: V 132 PHE cc_start: 0.8728 (t80) cc_final: 0.8381 (t80) REVERT: V 240 PHE cc_start: 0.9029 (p90) cc_final: 0.8704 (p90) REVERT: V 252 LEU cc_start: 0.8114 (mp) cc_final: 0.7834 (mm) REVERT: V 254 PHE cc_start: 0.9378 (p90) cc_final: 0.9032 (p90) REVERT: V 309 PHE cc_start: 0.8853 (m-80) cc_final: 0.8385 (m-80) REVERT: V 354 TYR cc_start: 0.8294 (p90) cc_final: 0.8008 (p90) REVERT: V 467 GLN cc_start: 0.9394 (mm-40) cc_final: 0.9139 (mm-40) REVERT: V 472 ILE cc_start: 0.9375 (mm) cc_final: 0.9085 (mm) REVERT: V 475 GLN cc_start: 0.8977 (tp40) cc_final: 0.8611 (tp-100) REVERT: W 23 ASN cc_start: 0.9478 (m110) cc_final: 0.9251 (m110) REVERT: W 52 ASN cc_start: 0.9294 (m110) cc_final: 0.9062 (m110) REVERT: W 136 LYS cc_start: 0.7898 (pttm) cc_final: 0.7403 (pttp) REVERT: W 219 LYS cc_start: 0.9489 (ptpt) cc_final: 0.9005 (ptpt) REVERT: W 223 GLU cc_start: 0.9088 (pp20) cc_final: 0.8318 (pp20) REVERT: W 224 LYS cc_start: 0.9257 (mmpt) cc_final: 0.8759 (mmmt) REVERT: W 358 ASN cc_start: 0.8351 (t0) cc_final: 0.7904 (t0) REVERT: W 462 ASN cc_start: 0.8713 (m-40) cc_final: 0.7847 (m110) REVERT: W 467 GLN cc_start: 0.9087 (mm110) cc_final: 0.8745 (mm110) REVERT: X 23 ASN cc_start: 0.9156 (m110) cc_final: 0.8885 (m110) REVERT: X 30 GLN cc_start: 0.9156 (tm-30) cc_final: 0.8541 (tm-30) REVERT: X 37 ARG cc_start: 0.8347 (ptm-80) cc_final: 0.8029 (tmm-80) REVERT: X 91 ARG cc_start: 0.9251 (tpt-90) cc_final: 0.8857 (mmm160) REVERT: X 108 ASP cc_start: 0.7549 (m-30) cc_final: 0.7335 (m-30) REVERT: X 305 GLU cc_start: 0.8974 (mt-10) cc_final: 0.8722 (mt-10) REVERT: X 354 TYR cc_start: 0.8595 (p90) cc_final: 0.8094 (p90) REVERT: X 466 GLN cc_start: 0.8938 (mm110) cc_final: 0.8660 (mm110) REVERT: X 487 LEU cc_start: 0.7848 (mm) cc_final: 0.7538 (mm) REVERT: Y 19 ASN cc_start: 0.9236 (t0) cc_final: 0.9024 (t0) REVERT: Y 38 ILE cc_start: 0.8116 (pt) cc_final: 0.7390 (mm) REVERT: Y 44 ASP cc_start: 0.8213 (m-30) cc_final: 0.7797 (m-30) REVERT: Y 52 ASN cc_start: 0.9619 (m-40) cc_final: 0.9223 (m110) REVERT: Y 56 ASN cc_start: 0.9361 (m110) cc_final: 0.9119 (m-40) REVERT: Y 76 GLN cc_start: 0.8031 (pp30) cc_final: 0.7819 (pp30) REVERT: Y 128 ASP cc_start: 0.8984 (m-30) cc_final: 0.8676 (m-30) REVERT: Y 148 GLN cc_start: 0.8689 (OUTLIER) cc_final: 0.7682 (tm-30) REVERT: Y 209 ASN cc_start: 0.9620 (m-40) cc_final: 0.9240 (p0) REVERT: Y 224 LYS cc_start: 0.9470 (mttp) cc_final: 0.9153 (ttpt) REVERT: Y 232 LEU cc_start: 0.6833 (mm) cc_final: 0.6440 (mm) REVERT: Y 309 PHE cc_start: 0.9375 (m-80) cc_final: 0.8858 (m-80) REVERT: Y 354 TYR cc_start: 0.8536 (p90) cc_final: 0.7616 (p90) REVERT: Y 363 TYR cc_start: 0.7310 (t80) cc_final: 0.6862 (t80) REVERT: Y 435 ASN cc_start: 0.8760 (m110) cc_final: 0.8343 (m110) REVERT: Y 446 ARG cc_start: 0.8789 (mtt180) cc_final: 0.8281 (ptp90) REVERT: Y 463 GLN cc_start: 0.9011 (mt0) cc_final: 0.8793 (mt0) REVERT: Y 466 GLN cc_start: 0.9128 (tp40) cc_final: 0.8828 (mm-40) REVERT: Z 8 ASN cc_start: 0.8608 (p0) cc_final: 0.8302 (p0) REVERT: Z 44 ASP cc_start: 0.8044 (t0) cc_final: 0.7687 (t70) REVERT: Z 91 ARG cc_start: 0.8884 (mmm160) cc_final: 0.8147 (mmm160) REVERT: Z 95 LEU cc_start: 0.9241 (pp) cc_final: 0.8971 (pp) REVERT: Z 119 GLN cc_start: 0.9473 (mm-40) cc_final: 0.9200 (mm110) REVERT: Z 152 ASN cc_start: 0.8490 (m110) cc_final: 0.8233 (m110) REVERT: Z 225 MET cc_start: 0.9203 (ttm) cc_final: 0.8984 (ttt) REVERT: Z 255 ASP cc_start: 0.9349 (p0) cc_final: 0.8451 (t70) REVERT: Z 273 ASP cc_start: 0.9309 (m-30) cc_final: 0.8964 (t70) REVERT: Z 276 ASP cc_start: 0.8991 (m-30) cc_final: 0.8774 (m-30) REVERT: Z 285 LEU cc_start: 0.9322 (mt) cc_final: 0.9070 (mp) REVERT: Z 354 TYR cc_start: 0.9217 (p90) cc_final: 0.8351 (p90) REVERT: Z 439 ASN cc_start: 0.8903 (m110) cc_final: 0.8479 (m-40) REVERT: Z 462 ASN cc_start: 0.9118 (m-40) cc_final: 0.8850 (m-40) REVERT: Z 467 GLN cc_start: 0.9340 (mm-40) cc_final: 0.8783 (tt0) REVERT: a 19 ASN cc_start: 0.9422 (m-40) cc_final: 0.9118 (m-40) REVERT: a 23 ASN cc_start: 0.9408 (m-40) cc_final: 0.9176 (m110) REVERT: a 39 ASN cc_start: 0.7523 (t0) cc_final: 0.6910 (t0) REVERT: a 44 ASP cc_start: 0.9060 (t0) cc_final: 0.8728 (t0) REVERT: a 49 GLN cc_start: 0.9354 (tp40) cc_final: 0.9058 (tm-30) REVERT: a 69 ASN cc_start: 0.9215 (m-40) cc_final: 0.8759 (m110) REVERT: a 88 ILE cc_start: 0.9368 (mp) cc_final: 0.9144 (mm) REVERT: a 108 ASP cc_start: 0.7591 (m-30) cc_final: 0.7234 (m-30) REVERT: a 155 GLU cc_start: 0.9161 (tp30) cc_final: 0.8667 (tp30) REVERT: a 413 ASP cc_start: 0.8880 (t0) cc_final: 0.8665 (t0) REVERT: a 428 ASN cc_start: 0.9095 (m-40) cc_final: 0.8697 (m-40) REVERT: a 444 ARG cc_start: 0.9529 (ttt180) cc_final: 0.9182 (ttm170) REVERT: a 465 LEU cc_start: 0.9505 (mt) cc_final: 0.9283 (mm) REVERT: b 26 ASN cc_start: 0.9226 (m-40) cc_final: 0.8946 (m110) REVERT: b 66 ARG cc_start: 0.9146 (mmm160) cc_final: 0.8877 (mmm160) REVERT: b 76 GLN cc_start: 0.9379 (tp40) cc_final: 0.8885 (tp40) REVERT: b 79 GLU cc_start: 0.8396 (tp30) cc_final: 0.7963 (tp30) REVERT: b 115 GLU cc_start: 0.9075 (tp30) cc_final: 0.8837 (tp30) REVERT: b 128 ASP cc_start: 0.9273 (t0) cc_final: 0.8809 (m-30) REVERT: b 224 LYS cc_start: 0.9456 (mmtt) cc_final: 0.9020 (mtpt) REVERT: b 225 MET cc_start: 0.8998 (mmp) cc_final: 0.8637 (mmp) REVERT: b 254 PHE cc_start: 0.9478 (p90) cc_final: 0.9129 (p90) REVERT: b 297 LEU cc_start: 0.9075 (mt) cc_final: 0.8864 (mt) REVERT: b 305 GLU cc_start: 0.8477 (pm20) cc_final: 0.8237 (pm20) REVERT: b 488 ARG cc_start: 0.6682 (mpt180) cc_final: 0.6146 (mmt-90) REVERT: c 17 ASN cc_start: 0.9299 (m110) cc_final: 0.8947 (m-40) REVERT: c 26 ASN cc_start: 0.9232 (m-40) cc_final: 0.9017 (m-40) REVERT: c 42 LYS cc_start: 0.9051 (pttm) cc_final: 0.8735 (ptmt) REVERT: c 44 ASP cc_start: 0.8295 (t0) cc_final: 0.7885 (t0) REVERT: c 69 ASN cc_start: 0.9316 (m-40) cc_final: 0.8977 (t0) REVERT: c 90 GLN cc_start: 0.9115 (pt0) cc_final: 0.8780 (pt0) REVERT: c 108 ASP cc_start: 0.8061 (t0) cc_final: 0.7613 (t0) REVERT: c 126 ILE cc_start: 0.9284 (mm) cc_final: 0.8972 (mm) REVERT: c 209 ASN cc_start: 0.9093 (m-40) cc_final: 0.8885 (m-40) REVERT: c 276 ASP cc_start: 0.9537 (p0) cc_final: 0.9295 (p0) REVERT: c 324 LYS cc_start: 0.9117 (mppt) cc_final: 0.8729 (mppt) REVERT: c 332 PHE cc_start: 0.7982 (t80) cc_final: 0.7535 (t80) REVERT: c 446 ARG cc_start: 0.8896 (mtt90) cc_final: 0.8560 (mtm-85) REVERT: c 481 GLN cc_start: 0.8809 (tm-30) cc_final: 0.8491 (tm-30) REVERT: d 43 ASP cc_start: 0.7692 (m-30) cc_final: 0.7175 (p0) REVERT: d 52 ASN cc_start: 0.9343 (m-40) cc_final: 0.9038 (m110) REVERT: d 62 ASN cc_start: 0.9386 (m-40) cc_final: 0.9021 (m-40) REVERT: d 76 GLN cc_start: 0.9267 (tt0) cc_final: 0.8924 (tt0) REVERT: d 119 GLN cc_start: 0.9241 (mm-40) cc_final: 0.8701 (mm-40) REVERT: d 122 GLU cc_start: 0.8719 (tp30) cc_final: 0.8310 (tp30) REVERT: d 125 ARG cc_start: 0.9010 (ttp80) cc_final: 0.8045 (tmm-80) REVERT: d 126 ILE cc_start: 0.9342 (mt) cc_final: 0.9138 (mt) REVERT: d 136 LYS cc_start: 0.9044 (pttm) cc_final: 0.8607 (ptmt) REVERT: d 139 ASP cc_start: 0.6080 (p0) cc_final: 0.5393 (p0) REVERT: d 148 GLN cc_start: 0.8597 (pp30) cc_final: 0.8292 (pp30) REVERT: d 155 GLU cc_start: 0.8000 (tm-30) cc_final: 0.7093 (tm-30) REVERT: d 354 TYR cc_start: 0.7826 (p90) cc_final: 0.7569 (p90) REVERT: d 473 LEU cc_start: 0.9065 (mt) cc_final: 0.8806 (mt) REVERT: e 79 GLU cc_start: 0.8079 (tp30) cc_final: 0.7549 (tp30) REVERT: e 83 GLN cc_start: 0.9363 (mt0) cc_final: 0.9080 (mt0) REVERT: e 90 GLN cc_start: 0.9135 (pt0) cc_final: 0.8565 (mt0) REVERT: e 91 ARG cc_start: 0.9543 (tpp-160) cc_final: 0.9180 (mmm160) REVERT: e 95 LEU cc_start: 0.9520 (pp) cc_final: 0.9272 (pp) REVERT: e 98 GLN cc_start: 0.9068 (tm-30) cc_final: 0.8747 (tm-30) REVERT: e 136 LYS cc_start: 0.8030 (mttt) cc_final: 0.7276 (mmmm) REVERT: e 208 LYS cc_start: 0.9055 (mmtt) cc_final: 0.8802 (mmmm) REVERT: e 431 ASP cc_start: 0.8916 (t0) cc_final: 0.8673 (t0) REVERT: e 461 LYS cc_start: 0.9386 (pptt) cc_final: 0.9011 (pptt) REVERT: e 463 GLN cc_start: 0.8867 (tm-30) cc_final: 0.8486 (tm-30) REVERT: e 475 GLN cc_start: 0.9004 (mm-40) cc_final: 0.8757 (mm-40) REVERT: f 43 ASP cc_start: 0.9000 (m-30) cc_final: 0.8402 (p0) REVERT: f 88 ILE cc_start: 0.9135 (mm) cc_final: 0.8899 (mm) REVERT: f 90 GLN cc_start: 0.8350 (mm-40) cc_final: 0.8015 (mm-40) REVERT: f 139 ASP cc_start: 0.7560 (p0) cc_final: 0.7337 (p0) REVERT: f 209 ASN cc_start: 0.9362 (m-40) cc_final: 0.8769 (t0) REVERT: f 224 LYS cc_start: 0.9220 (mtmt) cc_final: 0.8842 (mtmt) REVERT: f 256 VAL cc_start: 0.6809 (t) cc_final: 0.6367 (p) REVERT: f 288 THR cc_start: 0.7178 (p) cc_final: 0.6887 (p) REVERT: f 324 LYS cc_start: 0.8395 (mppt) cc_final: 0.8072 (mppt) REVERT: f 404 VAL cc_start: 0.9212 (t) cc_final: 0.8631 (t) REVERT: f 461 LYS cc_start: 0.9361 (pptt) cc_final: 0.9095 (pptt) REVERT: g 26 ASN cc_start: 0.9319 (m-40) cc_final: 0.8985 (m110) REVERT: g 34 THR cc_start: 0.8580 (t) cc_final: 0.8280 (p) REVERT: g 61 LEU cc_start: 0.9404 (tp) cc_final: 0.9088 (tp) REVERT: g 79 GLU cc_start: 0.9172 (tp30) cc_final: 0.8664 (tp30) REVERT: g 152 ASN cc_start: 0.8973 (m110) cc_final: 0.8755 (m-40) REVERT: g 154 TYR cc_start: 0.7785 (m-80) cc_final: 0.7384 (m-80) REVERT: g 206 GLN cc_start: 0.7319 (tm-30) cc_final: 0.6827 (pp30) REVERT: g 209 ASN cc_start: 0.8447 (m-40) cc_final: 0.7931 (t0) REVERT: g 354 TYR cc_start: 0.8420 (p90) cc_final: 0.7912 (p90) REVERT: g 442 ASN cc_start: 0.8653 (t0) cc_final: 0.8385 (t0) REVERT: g 461 LYS cc_start: 0.9518 (pptt) cc_final: 0.9156 (pptt) REVERT: g 475 GLN cc_start: 0.9434 (tp-100) cc_final: 0.8770 (tp-100) REVERT: g 481 GLN cc_start: 0.8789 (mp10) cc_final: 0.7908 (pt0) outliers start: 5 outliers final: 0 residues processed: 3111 average time/residue: 0.9180 time to fit residues: 5047.6235 Evaluate side-chains 2576 residues out of total 11847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2575 time to evaluate : 9.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1584 random chunks: chunk 998 optimal weight: 6.9990 chunk 1338 optimal weight: 10.0000 chunk 384 optimal weight: 20.0000 chunk 1158 optimal weight: 6.9990 chunk 185 optimal weight: 9.9990 chunk 349 optimal weight: 0.0370 chunk 1258 optimal weight: 2.9990 chunk 526 optimal weight: 1.9990 chunk 1292 optimal weight: 0.5980 chunk 159 optimal weight: 0.2980 chunk 231 optimal weight: 5.9990 overall best weight: 1.1862 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 83 GLN ** A 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 439 ASN A 462 ASN ** A 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 435 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN C 83 GLN ** C 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 466 GLN ** D 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 57 GLN ** E 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 277 GLN F 281 ASN ** F 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 432 ASN ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 439 ASN ** H 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 GLN ** H 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 428 ASN ** H 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 439 ASN ** H 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 87 ASN ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 200 ASN ** I 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 467 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 358 ASN ** J 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 423 GLN ** J 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 56 ASN K 84 GLN ** K 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 428 ASN ** L 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 GLN ** M 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 432 ASN M 442 ASN ** N 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 312 GLN ** N 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 424 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 17 ASN ** O 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 424 ASN P 432 ASN P 439 ASN Q 49 GLN ** Q 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 326 GLN ** Q 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 462 ASN ** R 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 152 ASN ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 467 GLN ** T 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 439 ASN ** V 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 57 GLN V 90 GLN ** V 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 432 ASN ** V 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 463 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 253 ASN X 356 GLN ** X 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 13 ASN ** Y 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 17 ASN ** Z 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 478 GLN ** a 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 439 ASN a 467 GLN ** b 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 439 ASN ** b 462 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 481 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 90 GLN ** c 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 439 ASN ** d 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 462 ASN ** d 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 439 ASN ** f 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 49 GLN ** f 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 423 GLN f 432 ASN ** f 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 83 GLN ** g 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 374 GLN ** g 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 467 GLN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3996 r_free = 0.3996 target = 0.119219 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3535 r_free = 0.3535 target = 0.092255 restraints weight = 655673.495| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3613 r_free = 0.3613 target = 0.096650 restraints weight = 369808.788| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 21)----------------| | r_work = 0.3668 r_free = 0.3668 target = 0.099863 restraints weight = 244054.731| |-----------------------------------------------------------------------------| r_work (final): 0.3666 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3668 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3668 r_free = 0.3668 target_work(ls_wunit_k1) = 0.099 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3668 r_free = 0.3668 target_work(ls_wunit_k1) = 0.099 | | occupancies: max = 1.00 min = 0.08 number of occupancies < 0.1: 5 | |-----------------------------------------------------------------------------| r_final: 0.3668 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7832 moved from start: 0.5490 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 113949 Z= 0.184 Angle : 0.682 12.624 154968 Z= 0.365 Chirality : 0.044 0.284 19437 Planarity : 0.003 0.080 20823 Dihedral : 4.819 41.046 16764 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 20.36 Ramachandran Plot: Outliers : 0.18 % Allowed : 9.37 % Favored : 90.45 % Rotamer: Outliers : 0.24 % Allowed : 0.51 % Favored : 99.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.07), residues: 15939 helix: 1.98 (0.06), residues: 6903 sheet: -1.33 (0.11), residues: 2235 loop : -2.58 (0.07), residues: 6801 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.043 0.001 PHE C 376 TYR 0.043 0.002 TYR b 154 ARG 0.019 0.001 ARG e 16 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 63289.99 seconds wall clock time: 1086 minutes 51.11 seconds (65211.11 seconds total)