Starting phenix.real_space_refine on Tue Feb 20 12:52:19 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/02_2024/7ujl_26566.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/02_2024/7ujl_26566.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/02_2024/7ujl_26566.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/02_2024/7ujl_26566.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/02_2024/7ujl_26566.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/02_2024/7ujl_26566.pdb" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.012 sd= 0.088 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 480 5.49 5 S 600 5.16 5 C 53160 2.51 5 N 15600 2.21 5 O 16980 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 15": "NH1" <-> "NH2" Residue "A ARG 31": "NH1" <-> "NH2" Residue "A ARG 84": "NH1" <-> "NH2" Residue "A ARG 107": "NH1" <-> "NH2" Residue "A ARG 110": "NH1" <-> "NH2" Residue "A ARG 113": "NH1" <-> "NH2" Residue "A ARG 127": "NH1" <-> "NH2" Residue "A ARG 128": "NH1" <-> "NH2" Residue "A ARG 149": "NH1" <-> "NH2" Residue "A ARG 152": "NH1" <-> "NH2" Residue "A ARG 161": "NH1" <-> "NH2" Residue "D ARG 15": "NH1" <-> "NH2" Residue "D ARG 31": "NH1" <-> "NH2" Residue "D ARG 84": "NH1" <-> "NH2" Residue "D ARG 107": "NH1" <-> "NH2" Residue "D ARG 110": "NH1" <-> "NH2" Residue "D ARG 113": "NH1" <-> "NH2" Residue "D ARG 127": "NH1" <-> "NH2" Residue "D ARG 128": "NH1" <-> "NH2" Residue "D ARG 149": "NH1" <-> "NH2" Residue "D ARG 152": "NH1" <-> "NH2" Residue "D ARG 161": "NH1" <-> "NH2" Residue "G ARG 15": "NH1" <-> "NH2" Residue "G ARG 31": "NH1" <-> "NH2" Residue "G ARG 84": "NH1" <-> "NH2" Residue "G ARG 107": "NH1" <-> "NH2" Residue "G ARG 110": "NH1" <-> "NH2" Residue "G ARG 113": "NH1" <-> "NH2" Residue "G ARG 127": "NH1" <-> "NH2" Residue "G ARG 128": "NH1" <-> "NH2" Residue "G ARG 149": "NH1" <-> "NH2" Residue "G ARG 152": "NH1" <-> "NH2" Residue "G ARG 161": "NH1" <-> "NH2" Residue "J ARG 15": "NH1" <-> "NH2" Residue "J ARG 31": "NH1" <-> "NH2" Residue "J ARG 84": "NH1" <-> "NH2" Residue "J ARG 107": "NH1" <-> "NH2" Residue "J ARG 110": "NH1" <-> "NH2" Residue "J ARG 113": "NH1" <-> "NH2" Residue "J ARG 127": "NH1" <-> "NH2" Residue "J ARG 128": "NH1" <-> "NH2" Residue "J ARG 149": "NH1" <-> "NH2" Residue "J ARG 152": "NH1" <-> "NH2" Residue "J ARG 161": "NH1" <-> "NH2" Residue "M ARG 15": "NH1" <-> "NH2" Residue "M ARG 31": "NH1" <-> "NH2" Residue "M ARG 84": "NH1" <-> "NH2" Residue "M ARG 107": "NH1" <-> "NH2" Residue "M ARG 110": "NH1" <-> "NH2" Residue "M ARG 113": "NH1" <-> "NH2" Residue "M ARG 127": "NH1" <-> "NH2" Residue "M ARG 128": "NH1" <-> "NH2" Residue "M ARG 149": "NH1" <-> "NH2" Residue "M ARG 152": "NH1" <-> "NH2" Residue "M ARG 161": "NH1" <-> "NH2" Residue "P ARG 15": "NH1" <-> "NH2" Residue "P ARG 31": "NH1" <-> "NH2" Residue "P ARG 84": "NH1" <-> "NH2" Residue "P ARG 107": "NH1" <-> "NH2" Residue "P ARG 110": "NH1" <-> "NH2" Residue "P ARG 113": "NH1" <-> "NH2" Residue "P ARG 127": "NH1" <-> "NH2" Residue "P ARG 128": "NH1" <-> "NH2" Residue "P ARG 149": "NH1" <-> "NH2" Residue "P ARG 152": "NH1" <-> "NH2" Residue "P ARG 161": "NH1" <-> "NH2" Residue "S ARG 15": "NH1" <-> "NH2" Residue "S ARG 31": "NH1" <-> "NH2" Residue "S ARG 84": "NH1" <-> "NH2" Residue "S ARG 107": "NH1" <-> "NH2" Residue "S ARG 110": "NH1" <-> "NH2" Residue "S ARG 113": "NH1" <-> "NH2" Residue "S ARG 127": "NH1" <-> "NH2" Residue "S ARG 128": "NH1" <-> "NH2" Residue "S ARG 149": "NH1" <-> "NH2" Residue "S ARG 152": "NH1" <-> "NH2" Residue "S ARG 161": "NH1" <-> "NH2" Residue "V ARG 15": "NH1" <-> "NH2" Residue "V ARG 31": "NH1" <-> "NH2" Residue "V ARG 84": "NH1" <-> "NH2" Residue "V ARG 107": "NH1" <-> "NH2" Residue "V ARG 110": "NH1" <-> "NH2" Residue "V ARG 113": "NH1" <-> "NH2" Residue "V ARG 127": "NH1" <-> "NH2" Residue "V ARG 128": "NH1" <-> "NH2" Residue "V ARG 149": "NH1" <-> "NH2" Residue "V ARG 152": "NH1" <-> "NH2" Residue "V ARG 161": "NH1" <-> "NH2" Residue "Y ARG 15": "NH1" <-> "NH2" Residue "Y ARG 31": "NH1" <-> "NH2" Residue "Y ARG 84": "NH1" <-> "NH2" Residue "Y ARG 107": "NH1" <-> "NH2" Residue "Y ARG 110": "NH1" <-> "NH2" Residue "Y ARG 113": "NH1" <-> "NH2" Residue "Y ARG 127": "NH1" <-> "NH2" Residue "Y ARG 128": "NH1" <-> "NH2" Residue "Y ARG 149": "NH1" <-> "NH2" Residue "Y ARG 152": "NH1" <-> "NH2" Residue "Y ARG 161": "NH1" <-> "NH2" Residue "1 ARG 15": "NH1" <-> "NH2" Residue "1 ARG 31": "NH1" <-> "NH2" Residue "1 ARG 84": "NH1" <-> "NH2" Residue "1 ARG 107": "NH1" <-> "NH2" Residue "1 ARG 110": "NH1" <-> "NH2" Residue "1 ARG 113": "NH1" <-> "NH2" Residue "1 ARG 127": "NH1" <-> "NH2" Residue "1 ARG 128": "NH1" <-> "NH2" Residue "1 ARG 149": "NH1" <-> "NH2" Residue "1 ARG 152": "NH1" <-> "NH2" Residue "1 ARG 161": "NH1" <-> "NH2" Residue "4 ARG 15": "NH1" <-> "NH2" Residue "4 ARG 31": "NH1" <-> "NH2" Residue "4 ARG 84": "NH1" <-> "NH2" Residue "4 ARG 107": "NH1" <-> "NH2" Residue "4 ARG 110": "NH1" <-> "NH2" Residue "4 ARG 113": "NH1" <-> "NH2" Residue "4 ARG 127": "NH1" <-> "NH2" Residue "4 ARG 128": "NH1" <-> "NH2" Residue "4 ARG 149": "NH1" <-> "NH2" Residue "4 ARG 152": "NH1" <-> "NH2" Residue "4 ARG 161": "NH1" <-> "NH2" Residue "7 ARG 15": "NH1" <-> "NH2" Residue "7 ARG 31": "NH1" <-> "NH2" Residue "7 ARG 84": "NH1" <-> "NH2" Residue "7 ARG 107": "NH1" <-> "NH2" Residue "7 ARG 110": "NH1" <-> "NH2" Residue "7 ARG 113": "NH1" <-> "NH2" Residue "7 ARG 127": "NH1" <-> "NH2" Residue "7 ARG 128": "NH1" <-> "NH2" Residue "7 ARG 149": "NH1" <-> "NH2" Residue "7 ARG 152": "NH1" <-> "NH2" Residue "7 ARG 161": "NH1" <-> "NH2" Residue "a ARG 15": "NH1" <-> "NH2" Residue "a ARG 31": "NH1" <-> "NH2" Residue "a ARG 84": "NH1" <-> "NH2" Residue "a ARG 107": "NH1" <-> "NH2" Residue "a ARG 110": "NH1" <-> "NH2" Residue "a ARG 113": "NH1" <-> "NH2" Residue "a ARG 127": "NH1" <-> "NH2" Residue "a ARG 128": "NH1" <-> "NH2" Residue "a ARG 149": "NH1" <-> "NH2" Residue "a ARG 152": "NH1" <-> "NH2" Residue "a ARG 161": "NH1" <-> "NH2" Residue "d ARG 15": "NH1" <-> "NH2" Residue "d ARG 31": "NH1" <-> "NH2" Residue "d ARG 84": "NH1" <-> "NH2" Residue "d ARG 107": "NH1" <-> "NH2" Residue "d ARG 110": "NH1" <-> "NH2" Residue "d ARG 113": "NH1" <-> "NH2" Residue "d ARG 127": "NH1" <-> "NH2" Residue "d ARG 128": "NH1" <-> "NH2" Residue "d ARG 149": "NH1" <-> "NH2" Residue "d ARG 152": "NH1" <-> "NH2" Residue "d ARG 161": "NH1" <-> "NH2" Residue "g ARG 15": "NH1" <-> "NH2" Residue "g ARG 31": "NH1" <-> "NH2" Residue "g ARG 84": "NH1" <-> "NH2" Residue "g ARG 107": "NH1" <-> "NH2" Residue "g ARG 110": "NH1" <-> "NH2" Residue "g ARG 113": "NH1" <-> "NH2" Residue "g ARG 127": "NH1" <-> "NH2" Residue "g ARG 128": "NH1" <-> "NH2" Residue "g ARG 149": "NH1" <-> "NH2" Residue "g ARG 152": "NH1" <-> "NH2" Residue "g ARG 161": "NH1" <-> "NH2" Residue "j ARG 15": "NH1" <-> "NH2" Residue "j ARG 31": "NH1" <-> "NH2" Residue "j ARG 84": "NH1" <-> "NH2" Residue "j ARG 107": "NH1" <-> "NH2" Residue "j ARG 110": "NH1" <-> "NH2" Residue "j ARG 113": "NH1" <-> "NH2" Residue "j ARG 127": "NH1" <-> "NH2" Residue "j ARG 128": "NH1" <-> "NH2" Residue "j ARG 149": "NH1" <-> "NH2" Residue "j ARG 152": "NH1" <-> "NH2" Residue "j ARG 161": "NH1" <-> "NH2" Residue "m ARG 15": "NH1" <-> "NH2" Residue "m ARG 31": "NH1" <-> "NH2" Residue "m ARG 84": "NH1" <-> "NH2" Residue "m ARG 107": "NH1" <-> "NH2" Residue "m ARG 110": "NH1" <-> "NH2" Residue "m ARG 113": "NH1" <-> "NH2" Residue "m ARG 127": "NH1" <-> "NH2" Residue "m ARG 128": "NH1" <-> "NH2" Residue "m ARG 149": "NH1" <-> "NH2" Residue "m ARG 152": "NH1" <-> "NH2" Residue "m ARG 161": "NH1" <-> "NH2" Residue "p ARG 15": "NH1" <-> "NH2" Residue "p ARG 31": "NH1" <-> "NH2" Residue "p ARG 84": "NH1" <-> "NH2" Residue "p ARG 107": "NH1" <-> "NH2" Residue "p ARG 110": "NH1" <-> "NH2" Residue "p ARG 113": "NH1" <-> "NH2" Residue "p ARG 127": "NH1" <-> "NH2" Residue "p ARG 128": "NH1" <-> "NH2" Residue "p ARG 149": "NH1" <-> "NH2" Residue "p ARG 152": "NH1" <-> "NH2" Residue "p ARG 161": "NH1" <-> "NH2" Residue "s ARG 15": "NH1" <-> "NH2" Residue "s ARG 31": "NH1" <-> "NH2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 107": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "s ARG 113": "NH1" <-> "NH2" Residue "s ARG 127": "NH1" <-> "NH2" Residue "s ARG 128": "NH1" <-> "NH2" Residue "s ARG 149": "NH1" <-> "NH2" Residue "s ARG 152": "NH1" <-> "NH2" Residue "s ARG 161": "NH1" <-> "NH2" Residue "v ARG 15": "NH1" <-> "NH2" Residue "v ARG 31": "NH1" <-> "NH2" Residue "v ARG 84": "NH1" <-> "NH2" Residue "v ARG 107": "NH1" <-> "NH2" Residue "v ARG 110": "NH1" <-> "NH2" Residue "v ARG 113": "NH1" <-> "NH2" Residue "v ARG 127": "NH1" <-> "NH2" Residue "v ARG 128": "NH1" <-> "NH2" Residue "v ARG 149": "NH1" <-> "NH2" Residue "v ARG 152": "NH1" <-> "NH2" Residue "v ARG 161": "NH1" <-> "NH2" Residue "y ARG 15": "NH1" <-> "NH2" Residue "y ARG 31": "NH1" <-> "NH2" Residue "y ARG 84": "NH1" <-> "NH2" Residue "y ARG 107": "NH1" <-> "NH2" Residue "y ARG 110": "NH1" <-> "NH2" Residue "y ARG 113": "NH1" <-> "NH2" Residue "y ARG 127": "NH1" <-> "NH2" Residue "y ARG 128": "NH1" <-> "NH2" Residue "y ARG 149": "NH1" <-> "NH2" Residue "y ARG 152": "NH1" <-> "NH2" Residue "y ARG 161": "NH1" <-> "NH2" Residue "AB ARG 15": "NH1" <-> "NH2" Residue "AB ARG 31": "NH1" <-> "NH2" Residue "AB ARG 84": "NH1" <-> "NH2" Residue "AB ARG 107": "NH1" <-> "NH2" Residue "AB ARG 110": "NH1" <-> "NH2" Residue "AB ARG 113": "NH1" <-> "NH2" Residue "AB ARG 127": "NH1" <-> "NH2" Residue "AB ARG 128": "NH1" <-> "NH2" Residue "AB ARG 149": "NH1" <-> "NH2" Residue "AB ARG 152": "NH1" <-> "NH2" Residue "AB ARG 161": "NH1" <-> "NH2" Residue "AE ARG 15": "NH1" <-> "NH2" Residue "AE ARG 31": "NH1" <-> "NH2" Residue "AE ARG 84": "NH1" <-> "NH2" Residue "AE ARG 107": "NH1" <-> "NH2" Residue "AE ARG 110": "NH1" <-> "NH2" Residue "AE ARG 113": "NH1" <-> "NH2" Residue "AE ARG 127": "NH1" <-> "NH2" Residue "AE ARG 128": "NH1" <-> "NH2" Residue "AE ARG 149": "NH1" <-> "NH2" Residue "AE ARG 152": "NH1" <-> "NH2" Residue "AE ARG 161": "NH1" <-> "NH2" Residue "AH ARG 15": "NH1" <-> "NH2" Residue "AH ARG 31": "NH1" <-> "NH2" Residue "AH ARG 84": "NH1" <-> "NH2" Residue "AH ARG 107": "NH1" <-> "NH2" Residue "AH ARG 110": "NH1" <-> "NH2" Residue "AH ARG 113": "NH1" <-> "NH2" Residue "AH ARG 127": "NH1" <-> "NH2" Residue "AH ARG 128": "NH1" <-> "NH2" Residue "AH ARG 149": "NH1" <-> "NH2" Residue "AH ARG 152": "NH1" <-> "NH2" Residue "AH ARG 161": "NH1" <-> "NH2" Residue "AK ARG 15": "NH1" <-> "NH2" Residue "AK ARG 31": "NH1" <-> "NH2" Residue "AK ARG 84": "NH1" <-> "NH2" Residue "AK ARG 107": "NH1" <-> "NH2" Residue "AK ARG 110": "NH1" <-> "NH2" Residue "AK ARG 113": "NH1" <-> "NH2" Residue "AK ARG 127": "NH1" <-> "NH2" Residue "AK ARG 128": "NH1" <-> "NH2" Residue "AK ARG 149": "NH1" <-> "NH2" Residue "AK ARG 152": "NH1" <-> "NH2" Residue "AK ARG 161": "NH1" <-> "NH2" Residue "AN ARG 15": "NH1" <-> "NH2" Residue "AN ARG 31": "NH1" <-> "NH2" Residue "AN ARG 84": "NH1" <-> "NH2" Residue "AN ARG 107": "NH1" <-> "NH2" Residue "AN ARG 110": "NH1" <-> "NH2" Residue "AN ARG 113": "NH1" <-> "NH2" Residue "AN ARG 127": "NH1" <-> "NH2" Residue "AN ARG 128": "NH1" <-> "NH2" Residue "AN ARG 149": "NH1" <-> "NH2" Residue "AN ARG 152": "NH1" <-> "NH2" Residue "AN ARG 161": "NH1" <-> "NH2" Residue "AQ ARG 15": "NH1" <-> "NH2" Residue "AQ ARG 31": "NH1" <-> "NH2" Residue "AQ ARG 84": "NH1" <-> "NH2" Residue "AQ ARG 107": "NH1" <-> "NH2" Residue "AQ ARG 110": "NH1" <-> "NH2" Residue "AQ ARG 113": "NH1" <-> "NH2" Residue "AQ ARG 127": "NH1" <-> "NH2" Residue "AQ ARG 128": "NH1" <-> "NH2" Residue "AQ ARG 149": "NH1" <-> "NH2" Residue "AQ ARG 152": "NH1" <-> "NH2" Residue "AQ ARG 161": "NH1" <-> "NH2" Residue "AT ARG 15": "NH1" <-> "NH2" Residue "AT ARG 31": "NH1" <-> "NH2" Residue "AT ARG 84": "NH1" <-> "NH2" Residue "AT ARG 107": "NH1" <-> "NH2" Residue "AT ARG 110": "NH1" <-> "NH2" Residue "AT ARG 113": "NH1" <-> "NH2" Residue "AT ARG 127": "NH1" <-> "NH2" Residue "AT ARG 128": "NH1" <-> "NH2" Residue "AT ARG 149": "NH1" <-> "NH2" Residue "AT ARG 152": "NH1" <-> "NH2" Residue "AT ARG 161": "NH1" <-> "NH2" Residue "AW ARG 15": "NH1" <-> "NH2" Residue "AW ARG 31": "NH1" <-> "NH2" Residue "AW ARG 84": "NH1" <-> "NH2" Residue "AW ARG 107": "NH1" <-> "NH2" Residue "AW ARG 110": "NH1" <-> "NH2" Residue "AW ARG 113": "NH1" <-> "NH2" Residue "AW ARG 127": "NH1" <-> "NH2" Residue "AW ARG 128": "NH1" <-> "NH2" Residue "AW ARG 149": "NH1" <-> "NH2" Residue "AW ARG 152": "NH1" <-> "NH2" Residue "AW ARG 161": "NH1" <-> "NH2" Residue "AZ ARG 15": "NH1" <-> "NH2" Residue "AZ ARG 31": "NH1" <-> "NH2" Residue "AZ ARG 84": "NH1" <-> "NH2" Residue "AZ ARG 107": "NH1" <-> "NH2" Residue "AZ ARG 110": "NH1" <-> "NH2" Residue "AZ ARG 113": "NH1" <-> "NH2" Residue "AZ ARG 127": "NH1" <-> "NH2" Residue "AZ ARG 128": "NH1" <-> "NH2" Residue "AZ ARG 149": "NH1" <-> "NH2" Residue "AZ ARG 152": "NH1" <-> "NH2" Residue "AZ ARG 161": "NH1" <-> "NH2" Residue "A2 ARG 15": "NH1" <-> "NH2" Residue "A2 ARG 31": "NH1" <-> "NH2" Residue "A2 ARG 84": "NH1" <-> "NH2" Residue "A2 ARG 107": "NH1" <-> "NH2" Residue "A2 ARG 110": "NH1" <-> "NH2" Residue "A2 ARG 113": "NH1" <-> "NH2" Residue "A2 ARG 127": "NH1" <-> "NH2" Residue "A2 ARG 128": "NH1" <-> "NH2" Residue "A2 ARG 149": "NH1" <-> "NH2" Residue "A2 ARG 152": "NH1" <-> "NH2" Residue "A2 ARG 161": "NH1" <-> "NH2" Residue "A5 ARG 15": "NH1" <-> "NH2" Residue "A5 ARG 31": "NH1" <-> "NH2" Residue "A5 ARG 84": "NH1" <-> "NH2" Residue "A5 ARG 107": "NH1" <-> "NH2" Residue "A5 ARG 110": "NH1" <-> "NH2" Residue "A5 ARG 113": "NH1" <-> "NH2" Residue "A5 ARG 127": "NH1" <-> "NH2" Residue "A5 ARG 128": "NH1" <-> "NH2" Residue "A5 ARG 149": "NH1" <-> "NH2" Residue "A5 ARG 152": "NH1" <-> "NH2" Residue "A5 ARG 161": "NH1" <-> "NH2" Residue "A8 ARG 15": "NH1" <-> "NH2" Residue "A8 ARG 31": "NH1" <-> "NH2" Residue "A8 ARG 84": "NH1" <-> "NH2" Residue "A8 ARG 107": "NH1" <-> "NH2" Residue "A8 ARG 110": "NH1" <-> "NH2" Residue "A8 ARG 113": "NH1" <-> "NH2" Residue "A8 ARG 127": "NH1" <-> "NH2" Residue "A8 ARG 128": "NH1" <-> "NH2" Residue "A8 ARG 149": "NH1" <-> "NH2" Residue "A8 ARG 152": "NH1" <-> "NH2" Residue "A8 ARG 161": "NH1" <-> "NH2" Residue "BB ARG 15": "NH1" <-> "NH2" Residue "BB ARG 31": "NH1" <-> "NH2" Residue "BB ARG 84": "NH1" <-> "NH2" Residue "BB ARG 107": "NH1" <-> "NH2" Residue "BB ARG 110": "NH1" <-> "NH2" Residue "BB ARG 113": "NH1" <-> "NH2" Residue "BB ARG 127": "NH1" <-> "NH2" Residue "BB ARG 128": "NH1" <-> "NH2" Residue "BB ARG 149": "NH1" <-> "NH2" Residue "BB ARG 152": "NH1" <-> "NH2" Residue "BB ARG 161": "NH1" <-> "NH2" Residue "BE ARG 15": "NH1" <-> "NH2" Residue "BE ARG 31": "NH1" <-> "NH2" Residue "BE ARG 84": "NH1" <-> "NH2" Residue "BE ARG 107": "NH1" <-> "NH2" Residue "BE ARG 110": "NH1" <-> "NH2" Residue "BE ARG 113": "NH1" <-> "NH2" Residue "BE ARG 127": "NH1" <-> "NH2" Residue "BE ARG 128": "NH1" <-> "NH2" Residue "BE ARG 149": "NH1" <-> "NH2" Residue "BE ARG 152": "NH1" <-> "NH2" Residue "BE ARG 161": "NH1" <-> "NH2" Residue "BH ARG 15": "NH1" <-> "NH2" Residue "BH ARG 31": "NH1" <-> "NH2" Residue "BH ARG 84": "NH1" <-> "NH2" Residue "BH ARG 107": "NH1" <-> "NH2" Residue "BH ARG 110": "NH1" <-> "NH2" Residue "BH ARG 113": "NH1" <-> "NH2" Residue "BH ARG 127": "NH1" <-> "NH2" Residue "BH ARG 128": "NH1" <-> "NH2" Residue "BH ARG 149": "NH1" <-> "NH2" Residue "BH ARG 152": "NH1" <-> "NH2" Residue "BH ARG 161": "NH1" <-> "NH2" Residue "BK ARG 15": "NH1" <-> "NH2" Residue "BK ARG 31": "NH1" <-> "NH2" Residue "BK ARG 84": "NH1" <-> "NH2" Residue "BK ARG 107": "NH1" <-> "NH2" Residue "BK ARG 110": "NH1" <-> "NH2" Residue "BK ARG 113": "NH1" <-> "NH2" Residue "BK ARG 127": "NH1" <-> "NH2" Residue "BK ARG 128": "NH1" <-> "NH2" Residue "BK ARG 149": "NH1" <-> "NH2" Residue "BK ARG 152": "NH1" <-> "NH2" Residue "BK ARG 161": "NH1" <-> "NH2" Residue "BN ARG 15": "NH1" <-> "NH2" Residue "BN ARG 31": "NH1" <-> "NH2" Residue "BN ARG 84": "NH1" <-> "NH2" Residue "BN ARG 107": "NH1" <-> "NH2" Residue "BN ARG 110": "NH1" <-> "NH2" Residue "BN ARG 113": "NH1" <-> "NH2" Residue "BN ARG 127": "NH1" <-> "NH2" Residue "BN ARG 128": "NH1" <-> "NH2" Residue "BN ARG 149": "NH1" <-> "NH2" Residue "BN ARG 152": "NH1" <-> "NH2" Residue "BN ARG 161": "NH1" <-> "NH2" Residue "BQ ARG 15": "NH1" <-> "NH2" Residue "BQ ARG 31": "NH1" <-> "NH2" Residue "BQ ARG 84": "NH1" <-> "NH2" Residue "BQ ARG 107": "NH1" <-> "NH2" Residue "BQ ARG 110": "NH1" <-> "NH2" Residue "BQ ARG 113": "NH1" <-> "NH2" Residue "BQ ARG 127": "NH1" <-> "NH2" Residue "BQ ARG 128": "NH1" <-> "NH2" Residue "BQ ARG 149": "NH1" <-> "NH2" Residue "BQ ARG 152": "NH1" <-> "NH2" Residue "BQ ARG 161": "NH1" <-> "NH2" Residue "BT ARG 15": "NH1" <-> "NH2" Residue "BT ARG 31": "NH1" <-> "NH2" Residue "BT ARG 84": "NH1" <-> "NH2" Residue "BT ARG 107": "NH1" <-> "NH2" Residue "BT ARG 110": "NH1" <-> "NH2" Residue "BT ARG 113": "NH1" <-> "NH2" Residue "BT ARG 127": "NH1" <-> "NH2" Residue "BT ARG 128": "NH1" <-> "NH2" Residue "BT ARG 149": "NH1" <-> "NH2" Residue "BT ARG 152": "NH1" <-> "NH2" Residue "BT ARG 161": "NH1" <-> "NH2" Residue "BW ARG 15": "NH1" <-> "NH2" Residue "BW ARG 31": "NH1" <-> "NH2" Residue "BW ARG 84": "NH1" <-> "NH2" Residue "BW ARG 107": "NH1" <-> "NH2" Residue "BW ARG 110": "NH1" <-> "NH2" Residue "BW ARG 113": "NH1" <-> "NH2" Residue "BW ARG 127": "NH1" <-> "NH2" Residue "BW ARG 128": "NH1" <-> "NH2" Residue "BW ARG 149": "NH1" <-> "NH2" Residue "BW ARG 152": "NH1" <-> "NH2" Residue "BW ARG 161": "NH1" <-> "NH2" Residue "BZ ARG 15": "NH1" <-> "NH2" Residue "BZ ARG 31": "NH1" <-> "NH2" Residue "BZ ARG 84": "NH1" <-> "NH2" Residue "BZ ARG 107": "NH1" <-> "NH2" Residue "BZ ARG 110": "NH1" <-> "NH2" Residue "BZ ARG 113": "NH1" <-> "NH2" Residue "BZ ARG 127": "NH1" <-> "NH2" Residue "BZ ARG 128": "NH1" <-> "NH2" Residue "BZ ARG 149": "NH1" <-> "NH2" Residue "BZ ARG 152": "NH1" <-> "NH2" Residue "BZ ARG 161": "NH1" <-> "NH2" Residue "B2 ARG 15": "NH1" <-> "NH2" Residue "B2 ARG 31": "NH1" <-> "NH2" Residue "B2 ARG 84": "NH1" <-> "NH2" Residue "B2 ARG 107": "NH1" <-> "NH2" Residue "B2 ARG 110": "NH1" <-> "NH2" Residue "B2 ARG 113": "NH1" <-> "NH2" Residue "B2 ARG 127": "NH1" <-> "NH2" Residue "B2 ARG 128": "NH1" <-> "NH2" Residue "B2 ARG 149": "NH1" <-> "NH2" Residue "B2 ARG 152": "NH1" <-> "NH2" Residue "B2 ARG 161": "NH1" <-> "NH2" Residue "B5 ARG 15": "NH1" <-> "NH2" Residue "B5 ARG 31": "NH1" <-> "NH2" Residue "B5 ARG 84": "NH1" <-> "NH2" Residue "B5 ARG 107": "NH1" <-> "NH2" Residue "B5 ARG 110": "NH1" <-> "NH2" Residue "B5 ARG 113": "NH1" <-> "NH2" Residue "B5 ARG 127": "NH1" <-> "NH2" Residue "B5 ARG 128": "NH1" <-> "NH2" Residue "B5 ARG 149": "NH1" <-> "NH2" Residue "B5 ARG 152": "NH1" <-> "NH2" Residue "B5 ARG 161": "NH1" <-> "NH2" Residue "B8 ARG 15": "NH1" <-> "NH2" Residue "B8 ARG 31": "NH1" <-> "NH2" Residue "B8 ARG 84": "NH1" <-> "NH2" Residue "B8 ARG 107": "NH1" <-> "NH2" Residue "B8 ARG 110": "NH1" <-> "NH2" Residue "B8 ARG 113": "NH1" <-> "NH2" Residue "B8 ARG 127": "NH1" <-> "NH2" Residue "B8 ARG 128": "NH1" <-> "NH2" Residue "B8 ARG 149": "NH1" <-> "NH2" Residue "B8 ARG 152": "NH1" <-> "NH2" Residue "B8 ARG 161": "NH1" <-> "NH2" Residue "CB ARG 15": "NH1" <-> "NH2" Residue "CB ARG 31": "NH1" <-> "NH2" Residue "CB ARG 84": "NH1" <-> "NH2" Residue "CB ARG 107": "NH1" <-> "NH2" Residue "CB ARG 110": "NH1" <-> "NH2" Residue "CB ARG 113": "NH1" <-> "NH2" Residue "CB ARG 127": "NH1" <-> "NH2" Residue "CB ARG 128": "NH1" <-> "NH2" Residue "CB ARG 149": "NH1" <-> "NH2" Residue "CB ARG 152": "NH1" <-> "NH2" Residue "CB ARG 161": "NH1" <-> "NH2" Residue "CE ARG 15": "NH1" <-> "NH2" Residue "CE ARG 31": "NH1" <-> "NH2" Residue "CE ARG 84": "NH1" <-> "NH2" Residue "CE ARG 107": "NH1" <-> "NH2" Residue "CE ARG 110": "NH1" <-> "NH2" Residue "CE ARG 113": "NH1" <-> "NH2" Residue "CE ARG 127": "NH1" <-> "NH2" Residue "CE ARG 128": "NH1" <-> "NH2" Residue "CE ARG 149": "NH1" <-> "NH2" Residue "CE ARG 152": "NH1" <-> "NH2" Residue "CE ARG 161": "NH1" <-> "NH2" Residue "CH ARG 15": "NH1" <-> "NH2" Residue "CH ARG 31": "NH1" <-> "NH2" Residue "CH ARG 84": "NH1" <-> "NH2" Residue "CH ARG 107": "NH1" <-> "NH2" Residue "CH ARG 110": "NH1" <-> "NH2" Residue "CH ARG 113": "NH1" <-> "NH2" Residue "CH ARG 127": "NH1" <-> "NH2" Residue "CH ARG 128": "NH1" <-> "NH2" Residue "CH ARG 149": "NH1" <-> "NH2" Residue "CH ARG 152": "NH1" <-> "NH2" Residue "CH ARG 161": "NH1" <-> "NH2" Residue "CK ARG 15": "NH1" <-> "NH2" Residue "CK ARG 31": "NH1" <-> "NH2" Residue "CK ARG 84": "NH1" <-> "NH2" Residue "CK ARG 107": "NH1" <-> "NH2" Residue "CK ARG 110": "NH1" <-> "NH2" Residue "CK ARG 113": "NH1" <-> "NH2" Residue "CK ARG 127": "NH1" <-> "NH2" Residue "CK ARG 128": "NH1" <-> "NH2" Residue "CK ARG 149": "NH1" <-> "NH2" Residue "CK ARG 152": "NH1" <-> "NH2" Residue "CK ARG 161": "NH1" <-> "NH2" Residue "CN ARG 15": "NH1" <-> "NH2" Residue "CN ARG 31": "NH1" <-> "NH2" Residue "CN ARG 84": "NH1" <-> "NH2" Residue "CN ARG 107": "NH1" <-> "NH2" Residue "CN ARG 110": "NH1" <-> "NH2" Residue "CN ARG 113": "NH1" <-> "NH2" Residue "CN ARG 127": "NH1" <-> "NH2" Residue "CN ARG 128": "NH1" <-> "NH2" Residue "CN ARG 149": "NH1" <-> "NH2" Residue "CN ARG 152": "NH1" <-> "NH2" Residue "CN ARG 161": "NH1" <-> "NH2" Residue "CQ ARG 15": "NH1" <-> "NH2" Residue "CQ ARG 31": "NH1" <-> "NH2" Residue "CQ ARG 84": "NH1" <-> "NH2" Residue "CQ ARG 107": "NH1" <-> "NH2" Residue "CQ ARG 110": "NH1" <-> "NH2" Residue "CQ ARG 113": "NH1" <-> "NH2" Residue "CQ ARG 127": "NH1" <-> "NH2" Residue "CQ ARG 128": "NH1" <-> "NH2" Residue "CQ ARG 149": "NH1" <-> "NH2" Residue "CQ ARG 152": "NH1" <-> "NH2" Residue "CQ ARG 161": "NH1" <-> "NH2" Residue "CT ARG 15": "NH1" <-> "NH2" Residue "CT ARG 31": "NH1" <-> "NH2" Residue "CT ARG 84": "NH1" <-> "NH2" Residue "CT ARG 107": "NH1" <-> "NH2" Residue "CT ARG 110": "NH1" <-> "NH2" Residue "CT ARG 113": "NH1" <-> "NH2" Residue "CT ARG 127": "NH1" <-> "NH2" Residue "CT ARG 128": "NH1" <-> "NH2" Residue "CT ARG 149": "NH1" <-> "NH2" Residue "CT ARG 152": "NH1" <-> "NH2" Residue "CT ARG 161": "NH1" <-> "NH2" Residue "CW ARG 15": "NH1" <-> "NH2" Residue "CW ARG 31": "NH1" <-> "NH2" Residue "CW ARG 84": "NH1" <-> "NH2" Residue "CW ARG 107": "NH1" <-> "NH2" Residue "CW ARG 110": "NH1" <-> "NH2" Residue "CW ARG 113": "NH1" <-> "NH2" Residue "CW ARG 127": "NH1" <-> "NH2" Residue "CW ARG 128": "NH1" <-> "NH2" Residue "CW ARG 149": "NH1" <-> "NH2" Residue "CW ARG 152": "NH1" <-> "NH2" Residue "CW ARG 161": "NH1" <-> "NH2" Residue "CZ ARG 15": "NH1" <-> "NH2" Residue "CZ ARG 31": "NH1" <-> "NH2" Residue "CZ ARG 84": "NH1" <-> "NH2" Residue "CZ ARG 107": "NH1" <-> "NH2" Residue "CZ ARG 110": "NH1" <-> "NH2" Residue "CZ ARG 113": "NH1" <-> "NH2" Residue "CZ ARG 127": "NH1" <-> "NH2" Residue "CZ ARG 128": "NH1" <-> "NH2" Residue "CZ ARG 149": "NH1" <-> "NH2" Residue "CZ ARG 152": "NH1" <-> "NH2" Residue "CZ ARG 161": "NH1" <-> "NH2" Residue "C2 ARG 15": "NH1" <-> "NH2" Residue "C2 ARG 31": "NH1" <-> "NH2" Residue "C2 ARG 84": "NH1" <-> "NH2" Residue "C2 ARG 107": "NH1" <-> "NH2" Residue "C2 ARG 110": "NH1" <-> "NH2" Residue "C2 ARG 113": "NH1" <-> "NH2" Residue "C2 ARG 127": "NH1" <-> "NH2" Residue "C2 ARG 128": "NH1" <-> "NH2" Residue "C2 ARG 149": "NH1" <-> "NH2" Residue "C2 ARG 152": "NH1" <-> "NH2" Residue "C2 ARG 161": "NH1" <-> "NH2" Residue "C5 ARG 15": "NH1" <-> "NH2" Residue "C5 ARG 31": "NH1" <-> "NH2" Residue "C5 ARG 84": "NH1" <-> "NH2" Residue "C5 ARG 107": "NH1" <-> "NH2" Residue "C5 ARG 110": "NH1" <-> "NH2" Residue "C5 ARG 113": "NH1" <-> "NH2" Residue "C5 ARG 127": "NH1" <-> "NH2" Residue "C5 ARG 128": "NH1" <-> "NH2" Residue "C5 ARG 149": "NH1" <-> "NH2" Residue "C5 ARG 152": "NH1" <-> "NH2" Residue "C5 ARG 161": "NH1" <-> "NH2" Residue "C8 ARG 15": "NH1" <-> "NH2" Residue "C8 ARG 31": "NH1" <-> "NH2" Residue "C8 ARG 84": "NH1" <-> "NH2" Residue "C8 ARG 107": "NH1" <-> "NH2" Residue "C8 ARG 110": "NH1" <-> "NH2" Residue "C8 ARG 113": "NH1" <-> "NH2" Residue "C8 ARG 127": "NH1" <-> "NH2" Residue "C8 ARG 128": "NH1" <-> "NH2" Residue "C8 ARG 149": "NH1" <-> "NH2" Residue "C8 ARG 152": "NH1" <-> "NH2" Residue "C8 ARG 161": "NH1" <-> "NH2" Residue "DB ARG 15": "NH1" <-> "NH2" Residue "DB ARG 31": "NH1" <-> "NH2" Residue "DB ARG 84": "NH1" <-> "NH2" Residue "DB ARG 107": "NH1" <-> "NH2" Residue "DB ARG 110": "NH1" <-> "NH2" Residue "DB ARG 113": "NH1" <-> "NH2" Residue "DB ARG 127": "NH1" <-> "NH2" Residue "DB ARG 128": "NH1" <-> "NH2" Residue "DB ARG 149": "NH1" <-> "NH2" Residue "DB ARG 152": "NH1" <-> "NH2" Residue "DB ARG 161": "NH1" <-> "NH2" Residue "DE ARG 15": "NH1" <-> "NH2" Residue "DE ARG 31": "NH1" <-> "NH2" Residue "DE ARG 84": "NH1" <-> "NH2" Residue "DE ARG 107": "NH1" <-> "NH2" Residue "DE ARG 110": "NH1" <-> "NH2" Residue "DE ARG 113": "NH1" <-> "NH2" Residue "DE ARG 127": "NH1" <-> "NH2" Residue "DE ARG 128": "NH1" <-> "NH2" Residue "DE ARG 149": "NH1" <-> "NH2" Residue "DE ARG 152": "NH1" <-> "NH2" Residue "DE ARG 161": "NH1" <-> "NH2" Residue "DH ARG 15": "NH1" <-> "NH2" Residue "DH ARG 31": "NH1" <-> "NH2" Residue "DH ARG 84": "NH1" <-> "NH2" Residue "DH ARG 107": "NH1" <-> "NH2" Residue "DH ARG 110": "NH1" <-> "NH2" Residue "DH ARG 113": "NH1" <-> "NH2" Residue "DH ARG 127": "NH1" <-> "NH2" Residue "DH ARG 128": "NH1" <-> "NH2" Residue "DH ARG 149": "NH1" <-> "NH2" Residue "DH ARG 152": "NH1" <-> "NH2" Residue "DH ARG 161": "NH1" <-> "NH2" Time to flip residues: 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 86820 Number of models: 1 Model: "" Number of chains: 180 Chain: "A" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "B" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "C" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "D" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "E" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "F" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "G" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "H" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "I" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "J" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "K" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "L" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "M" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "N" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "O" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "P" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "Q" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "R" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "S" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "T" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "U" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "V" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "W" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "X" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "Y" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "Z" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "0" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "1" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "2" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "3" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "4" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "5" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "6" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "7" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "8" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "9" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "a" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "b" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "c" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "d" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "e" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "f" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "g" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "h" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "i" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "j" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "k" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "l" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "m" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "n" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "o" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "p" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "q" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "r" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "s" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "t" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "u" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "v" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "w" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "x" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "y" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "z" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AA" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AB" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "AC" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AD" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AE" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "AF" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AG" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AH" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "AI" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AJ" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AK" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "AL" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AM" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AN" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "AO" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AP" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AQ" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "AR" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AS" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AT" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "AU" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AV" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AW" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "AX" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AY" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "AZ" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "A0" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "A1" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "A2" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "A3" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "A4" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "A5" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "A6" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "A7" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "A8" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "A9" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BA" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BB" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "BC" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BD" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BE" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "BF" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BG" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BH" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "BI" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BJ" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BK" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "BL" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BM" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BN" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "BO" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BP" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BQ" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "BR" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BS" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BT" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "BU" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BV" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BW" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "BX" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BY" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "BZ" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "B0" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "B1" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "B2" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "B3" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "B4" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "B5" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "B6" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "B7" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "B8" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "B9" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CA" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CB" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "CC" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CD" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CE" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "CF" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CG" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CH" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "CI" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CJ" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CK" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "CL" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CM" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CN" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "CO" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CP" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CQ" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "CR" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CS" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CT" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "CU" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CV" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CW" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "CX" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CY" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "CZ" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "C0" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "C1" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "C2" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "C3" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "C4" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "C5" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "C6" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "C7" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "C8" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "C9" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "DA" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "DB" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "DC" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "DD" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "DE" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "DF" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "DG" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "DH" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1283 Classifications: {'peptide': 161} Link IDs: {'PTRANS': 8, 'TRANS': 152} Chain breaks: 1 Chain: "DI" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 84 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Chain: "DJ" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 80 Classifications: {'DNA': 4} Link IDs: {'rna3p': 3} Time building chain proxies: 32.10, per 1000 atoms: 0.37 Number of scatterers: 86820 At special positions: 0 Unit cell: (231.84, 231.84, 194.04, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 600 16.00 P 480 15.00 O 16980 8.00 N 15600 7.00 C 53160 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: 25.91 Conformation dependent library (CDL) restraints added in 10.3 seconds 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18000 Finding SS restraints... Secondary structure from input PDB file: 480 helices and 120 sheets defined 54.7% alpha, 16.8% beta 180 base pairs and 240 stacking pairs defined. Time for finding SS restraints: 21.08 Creating SS restraints... Processing helix chain 'A' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR A 7 " --> pdb=" O THR A 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL A 16 " --> pdb=" O LEU A 12 " (cutoff:3.500A) Processing helix chain 'A' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU A 26 " --> pdb=" O ASP A 22 " (cutoff:3.500A) Processing helix chain 'A' and resid 40 through 55 Processing helix chain 'A' and resid 69 through 71 No H-bonds generated for 'chain 'A' and resid 69 through 71' Processing helix chain 'A' and resid 78 through 88 Processing helix chain 'A' and resid 123 through 127 Processing helix chain 'A' and resid 141 through 146 Processing helix chain 'A' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG A 152 " --> pdb=" O LYS A 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS A 154 " --> pdb=" O MET A 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU A 162 " --> pdb=" O GLN A 158 " (cutoff:3.500A) Processing helix chain 'D' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR D 7 " --> pdb=" O THR D 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL D 16 " --> pdb=" O LEU D 12 " (cutoff:3.500A) Processing helix chain 'D' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU D 26 " --> pdb=" O ASP D 22 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 55 Processing helix chain 'D' and resid 69 through 71 No H-bonds generated for 'chain 'D' and resid 69 through 71' Processing helix chain 'D' and resid 78 through 88 Processing helix chain 'D' and resid 123 through 127 Processing helix chain 'D' and resid 141 through 146 Processing helix chain 'D' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARG D 152 " --> pdb=" O LYS D 148 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS D 154 " --> pdb=" O MET D 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU D 162 " --> pdb=" O GLN D 158 " (cutoff:3.500A) Processing helix chain 'G' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR G 7 " --> pdb=" O THR G 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL G 16 " --> pdb=" O LEU G 12 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU G 26 " --> pdb=" O ASP G 22 " (cutoff:3.500A) Processing helix chain 'G' and resid 40 through 55 Processing helix chain 'G' and resid 69 through 71 No H-bonds generated for 'chain 'G' and resid 69 through 71' Processing helix chain 'G' and resid 78 through 88 Processing helix chain 'G' and resid 123 through 127 Processing helix chain 'G' and resid 141 through 146 Processing helix chain 'G' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG G 152 " --> pdb=" O LYS G 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS G 154 " --> pdb=" O MET G 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU G 162 " --> pdb=" O GLN G 158 " (cutoff:3.500A) Processing helix chain 'J' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR J 7 " --> pdb=" O THR J 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL J 16 " --> pdb=" O LEU J 12 " (cutoff:3.500A) Processing helix chain 'J' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU J 26 " --> pdb=" O ASP J 22 " (cutoff:3.500A) Processing helix chain 'J' and resid 40 through 55 Processing helix chain 'J' and resid 69 through 71 No H-bonds generated for 'chain 'J' and resid 69 through 71' Processing helix chain 'J' and resid 78 through 88 Processing helix chain 'J' and resid 123 through 127 Processing helix chain 'J' and resid 141 through 146 Processing helix chain 'J' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG J 152 " --> pdb=" O LYS J 148 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS J 154 " --> pdb=" O MET J 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU J 162 " --> pdb=" O GLN J 158 " (cutoff:3.500A) Processing helix chain 'M' and resid 3 through 16 removed outlier: 3.901A pdb=" N THR M 7 " --> pdb=" O THR M 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL M 16 " --> pdb=" O LEU M 12 " (cutoff:3.500A) Processing helix chain 'M' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU M 26 " --> pdb=" O ASP M 22 " (cutoff:3.500A) Processing helix chain 'M' and resid 40 through 55 Processing helix chain 'M' and resid 69 through 71 No H-bonds generated for 'chain 'M' and resid 69 through 71' Processing helix chain 'M' and resid 78 through 88 Processing helix chain 'M' and resid 123 through 127 Processing helix chain 'M' and resid 141 through 146 Processing helix chain 'M' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG M 152 " --> pdb=" O LYS M 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS M 154 " --> pdb=" O MET M 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU M 162 " --> pdb=" O GLN M 158 " (cutoff:3.500A) Processing helix chain 'P' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR P 7 " --> pdb=" O THR P 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL P 16 " --> pdb=" O LEU P 12 " (cutoff:3.500A) Processing helix chain 'P' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU P 26 " --> pdb=" O ASP P 22 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 55 Processing helix chain 'P' and resid 69 through 71 No H-bonds generated for 'chain 'P' and resid 69 through 71' Processing helix chain 'P' and resid 78 through 88 Processing helix chain 'P' and resid 123 through 127 Processing helix chain 'P' and resid 141 through 146 Processing helix chain 'P' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG P 152 " --> pdb=" O LYS P 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS P 154 " --> pdb=" O MET P 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU P 162 " --> pdb=" O GLN P 158 " (cutoff:3.500A) Processing helix chain 'S' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR S 7 " --> pdb=" O THR S 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL S 16 " --> pdb=" O LEU S 12 " (cutoff:3.500A) Processing helix chain 'S' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU S 26 " --> pdb=" O ASP S 22 " (cutoff:3.500A) Processing helix chain 'S' and resid 40 through 55 Processing helix chain 'S' and resid 69 through 71 No H-bonds generated for 'chain 'S' and resid 69 through 71' Processing helix chain 'S' and resid 78 through 88 Processing helix chain 'S' and resid 123 through 127 Processing helix chain 'S' and resid 141 through 146 Processing helix chain 'S' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG S 152 " --> pdb=" O LYS S 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS S 154 " --> pdb=" O MET S 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU S 162 " --> pdb=" O GLN S 158 " (cutoff:3.500A) Processing helix chain 'V' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR V 7 " --> pdb=" O THR V 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL V 16 " --> pdb=" O LEU V 12 " (cutoff:3.500A) Processing helix chain 'V' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU V 26 " --> pdb=" O ASP V 22 " (cutoff:3.500A) Processing helix chain 'V' and resid 40 through 55 Processing helix chain 'V' and resid 69 through 71 No H-bonds generated for 'chain 'V' and resid 69 through 71' Processing helix chain 'V' and resid 78 through 88 Processing helix chain 'V' and resid 123 through 127 Processing helix chain 'V' and resid 141 through 146 Processing helix chain 'V' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG V 152 " --> pdb=" O LYS V 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS V 154 " --> pdb=" O MET V 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU V 162 " --> pdb=" O GLN V 158 " (cutoff:3.500A) Processing helix chain 'Y' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR Y 7 " --> pdb=" O THR Y 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL Y 16 " --> pdb=" O LEU Y 12 " (cutoff:3.500A) Processing helix chain 'Y' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU Y 26 " --> pdb=" O ASP Y 22 " (cutoff:3.500A) Processing helix chain 'Y' and resid 40 through 55 Processing helix chain 'Y' and resid 69 through 71 No H-bonds generated for 'chain 'Y' and resid 69 through 71' Processing helix chain 'Y' and resid 78 through 88 Processing helix chain 'Y' and resid 123 through 127 Processing helix chain 'Y' and resid 141 through 146 Processing helix chain 'Y' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG Y 152 " --> pdb=" O LYS Y 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS Y 154 " --> pdb=" O MET Y 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU Y 162 " --> pdb=" O GLN Y 158 " (cutoff:3.500A) Processing helix chain '1' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR 1 7 " --> pdb=" O THR 1 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL 1 16 " --> pdb=" O LEU 1 12 " (cutoff:3.500A) Processing helix chain '1' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU 1 26 " --> pdb=" O ASP 1 22 " (cutoff:3.500A) Processing helix chain '1' and resid 40 through 55 Processing helix chain '1' and resid 69 through 71 No H-bonds generated for 'chain '1' and resid 69 through 71' Processing helix chain '1' and resid 78 through 88 Processing helix chain '1' and resid 123 through 127 Processing helix chain '1' and resid 141 through 146 Processing helix chain '1' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG 1 152 " --> pdb=" O LYS 1 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS 1 154 " --> pdb=" O MET 1 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU 1 162 " --> pdb=" O GLN 1 158 " (cutoff:3.500A) Processing helix chain '4' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR 4 7 " --> pdb=" O THR 4 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL 4 16 " --> pdb=" O LEU 4 12 " (cutoff:3.500A) Processing helix chain '4' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU 4 26 " --> pdb=" O ASP 4 22 " (cutoff:3.500A) Processing helix chain '4' and resid 40 through 55 Processing helix chain '4' and resid 69 through 71 No H-bonds generated for 'chain '4' and resid 69 through 71' Processing helix chain '4' and resid 78 through 88 Processing helix chain '4' and resid 123 through 127 Processing helix chain '4' and resid 141 through 146 Processing helix chain '4' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG 4 152 " --> pdb=" O LYS 4 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS 4 154 " --> pdb=" O MET 4 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU 4 162 " --> pdb=" O GLN 4 158 " (cutoff:3.500A) Processing helix chain '7' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR 7 7 " --> pdb=" O THR 7 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL 7 16 " --> pdb=" O LEU 7 12 " (cutoff:3.500A) Processing helix chain '7' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU 7 26 " --> pdb=" O ASP 7 22 " (cutoff:3.500A) Processing helix chain '7' and resid 40 through 55 Processing helix chain '7' and resid 69 through 71 No H-bonds generated for 'chain '7' and resid 69 through 71' Processing helix chain '7' and resid 78 through 88 Processing helix chain '7' and resid 123 through 127 Processing helix chain '7' and resid 141 through 146 Processing helix chain '7' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG 7 152 " --> pdb=" O LYS 7 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS 7 154 " --> pdb=" O MET 7 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU 7 162 " --> pdb=" O GLN 7 158 " (cutoff:3.500A) Processing helix chain 'a' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR a 7 " --> pdb=" O THR a 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL a 16 " --> pdb=" O LEU a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU a 26 " --> pdb=" O ASP a 22 " (cutoff:3.500A) Processing helix chain 'a' and resid 40 through 55 Processing helix chain 'a' and resid 69 through 71 No H-bonds generated for 'chain 'a' and resid 69 through 71' Processing helix chain 'a' and resid 78 through 88 Processing helix chain 'a' and resid 123 through 127 Processing helix chain 'a' and resid 141 through 146 Processing helix chain 'a' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARG a 152 " --> pdb=" O LYS a 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS a 154 " --> pdb=" O MET a 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU a 162 " --> pdb=" O GLN a 158 " (cutoff:3.500A) Processing helix chain 'd' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR d 7 " --> pdb=" O THR d 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL d 16 " --> pdb=" O LEU d 12 " (cutoff:3.500A) Processing helix chain 'd' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU d 26 " --> pdb=" O ASP d 22 " (cutoff:3.500A) Processing helix chain 'd' and resid 40 through 55 Processing helix chain 'd' and resid 69 through 71 No H-bonds generated for 'chain 'd' and resid 69 through 71' Processing helix chain 'd' and resid 78 through 88 Processing helix chain 'd' and resid 123 through 127 Processing helix chain 'd' and resid 141 through 146 Processing helix chain 'd' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG d 152 " --> pdb=" O LYS d 148 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS d 154 " --> pdb=" O MET d 150 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU d 162 " --> pdb=" O GLN d 158 " (cutoff:3.500A) Processing helix chain 'g' and resid 3 through 16 removed outlier: 3.903A pdb=" N THR g 7 " --> pdb=" O THR g 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL g 16 " --> pdb=" O LEU g 12 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU g 26 " --> pdb=" O ASP g 22 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 55 Processing helix chain 'g' and resid 69 through 71 No H-bonds generated for 'chain 'g' and resid 69 through 71' Processing helix chain 'g' and resid 78 through 88 Processing helix chain 'g' and resid 123 through 127 Processing helix chain 'g' and resid 141 through 146 Processing helix chain 'g' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG g 152 " --> pdb=" O LYS g 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS g 154 " --> pdb=" O MET g 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU g 162 " --> pdb=" O GLN g 158 " (cutoff:3.500A) Processing helix chain 'j' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR j 7 " --> pdb=" O THR j 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL j 16 " --> pdb=" O LEU j 12 " (cutoff:3.500A) Processing helix chain 'j' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU j 26 " --> pdb=" O ASP j 22 " (cutoff:3.500A) Processing helix chain 'j' and resid 40 through 55 Processing helix chain 'j' and resid 69 through 71 No H-bonds generated for 'chain 'j' and resid 69 through 71' Processing helix chain 'j' and resid 78 through 88 Processing helix chain 'j' and resid 123 through 127 Processing helix chain 'j' and resid 141 through 146 Processing helix chain 'j' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARG j 152 " --> pdb=" O LYS j 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS j 154 " --> pdb=" O MET j 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU j 162 " --> pdb=" O GLN j 158 " (cutoff:3.500A) Processing helix chain 'm' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR m 7 " --> pdb=" O THR m 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL m 16 " --> pdb=" O LEU m 12 " (cutoff:3.500A) Processing helix chain 'm' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU m 26 " --> pdb=" O ASP m 22 " (cutoff:3.500A) Processing helix chain 'm' and resid 40 through 55 Processing helix chain 'm' and resid 69 through 71 No H-bonds generated for 'chain 'm' and resid 69 through 71' Processing helix chain 'm' and resid 78 through 88 Processing helix chain 'm' and resid 123 through 127 Processing helix chain 'm' and resid 141 through 146 Processing helix chain 'm' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG m 152 " --> pdb=" O LYS m 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS m 154 " --> pdb=" O MET m 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU m 162 " --> pdb=" O GLN m 158 " (cutoff:3.500A) Processing helix chain 'p' and resid 3 through 16 removed outlier: 3.901A pdb=" N THR p 7 " --> pdb=" O THR p 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL p 16 " --> pdb=" O LEU p 12 " (cutoff:3.500A) Processing helix chain 'p' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU p 26 " --> pdb=" O ASP p 22 " (cutoff:3.500A) Processing helix chain 'p' and resid 40 through 55 Processing helix chain 'p' and resid 69 through 71 No H-bonds generated for 'chain 'p' and resid 69 through 71' Processing helix chain 'p' and resid 78 through 88 Processing helix chain 'p' and resid 123 through 127 Processing helix chain 'p' and resid 141 through 146 Processing helix chain 'p' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG p 152 " --> pdb=" O LYS p 148 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS p 154 " --> pdb=" O MET p 150 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU p 162 " --> pdb=" O GLN p 158 " (cutoff:3.500A) Processing helix chain 's' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR s 7 " --> pdb=" O THR s 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL s 16 " --> pdb=" O LEU s 12 " (cutoff:3.500A) Processing helix chain 's' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU s 26 " --> pdb=" O ASP s 22 " (cutoff:3.500A) Processing helix chain 's' and resid 40 through 55 Processing helix chain 's' and resid 69 through 71 No H-bonds generated for 'chain 's' and resid 69 through 71' Processing helix chain 's' and resid 78 through 88 Processing helix chain 's' and resid 123 through 127 Processing helix chain 's' and resid 141 through 146 Processing helix chain 's' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG s 152 " --> pdb=" O LYS s 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS s 154 " --> pdb=" O MET s 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU s 162 " --> pdb=" O GLN s 158 " (cutoff:3.500A) Processing helix chain 'v' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR v 7 " --> pdb=" O THR v 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL v 16 " --> pdb=" O LEU v 12 " (cutoff:3.500A) Processing helix chain 'v' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU v 26 " --> pdb=" O ASP v 22 " (cutoff:3.500A) Processing helix chain 'v' and resid 40 through 55 Processing helix chain 'v' and resid 69 through 71 No H-bonds generated for 'chain 'v' and resid 69 through 71' Processing helix chain 'v' and resid 78 through 88 Processing helix chain 'v' and resid 123 through 127 Processing helix chain 'v' and resid 141 through 146 Processing helix chain 'v' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG v 152 " --> pdb=" O LYS v 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS v 154 " --> pdb=" O MET v 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU v 162 " --> pdb=" O GLN v 158 " (cutoff:3.500A) Processing helix chain 'y' and resid 3 through 16 removed outlier: 3.902A pdb=" N THR y 7 " --> pdb=" O THR y 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL y 16 " --> pdb=" O LEU y 12 " (cutoff:3.500A) Processing helix chain 'y' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEU y 26 " --> pdb=" O ASP y 22 " (cutoff:3.500A) Processing helix chain 'y' and resid 40 through 55 Processing helix chain 'y' and resid 69 through 71 No H-bonds generated for 'chain 'y' and resid 69 through 71' Processing helix chain 'y' and resid 78 through 88 Processing helix chain 'y' and resid 123 through 127 Processing helix chain 'y' and resid 141 through 146 Processing helix chain 'y' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARG y 152 " --> pdb=" O LYS y 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS y 154 " --> pdb=" O MET y 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU y 162 " --> pdb=" O GLN y 158 " (cutoff:3.500A) Processing helix chain 'AB' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRAB 7 " --> pdb=" O THRAB 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALAB 16 " --> pdb=" O LEUAB 12 " (cutoff:3.500A) Processing helix chain 'AB' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUAB 26 " --> pdb=" O ASPAB 22 " (cutoff:3.500A) Processing helix chain 'AB' and resid 40 through 55 Processing helix chain 'AB' and resid 69 through 71 No H-bonds generated for 'chain 'AB' and resid 69 through 71' Processing helix chain 'AB' and resid 78 through 88 Processing helix chain 'AB' and resid 123 through 127 Processing helix chain 'AB' and resid 141 through 146 Processing helix chain 'AB' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGAB 152 " --> pdb=" O LYSAB 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSAB 154 " --> pdb=" O METAB 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUAB 162 " --> pdb=" O GLNAB 158 " (cutoff:3.500A) Processing helix chain 'AE' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRAE 7 " --> pdb=" O THRAE 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALAE 16 " --> pdb=" O LEUAE 12 " (cutoff:3.500A) Processing helix chain 'AE' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUAE 26 " --> pdb=" O ASPAE 22 " (cutoff:3.500A) Processing helix chain 'AE' and resid 40 through 55 Processing helix chain 'AE' and resid 69 through 71 No H-bonds generated for 'chain 'AE' and resid 69 through 71' Processing helix chain 'AE' and resid 78 through 88 Processing helix chain 'AE' and resid 123 through 127 Processing helix chain 'AE' and resid 141 through 146 Processing helix chain 'AE' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGAE 152 " --> pdb=" O LYSAE 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSAE 154 " --> pdb=" O METAE 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUAE 162 " --> pdb=" O GLNAE 158 " (cutoff:3.500A) Processing helix chain 'AH' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRAH 7 " --> pdb=" O THRAH 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALAH 16 " --> pdb=" O LEUAH 12 " (cutoff:3.500A) Processing helix chain 'AH' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUAH 26 " --> pdb=" O ASPAH 22 " (cutoff:3.500A) Processing helix chain 'AH' and resid 40 through 55 Processing helix chain 'AH' and resid 69 through 71 No H-bonds generated for 'chain 'AH' and resid 69 through 71' Processing helix chain 'AH' and resid 78 through 88 Processing helix chain 'AH' and resid 123 through 127 Processing helix chain 'AH' and resid 141 through 146 Processing helix chain 'AH' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGAH 152 " --> pdb=" O LYSAH 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSAH 154 " --> pdb=" O METAH 150 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEUAH 162 " --> pdb=" O GLNAH 158 " (cutoff:3.500A) Processing helix chain 'AK' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRAK 7 " --> pdb=" O THRAK 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALAK 16 " --> pdb=" O LEUAK 12 " (cutoff:3.500A) Processing helix chain 'AK' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUAK 26 " --> pdb=" O ASPAK 22 " (cutoff:3.500A) Processing helix chain 'AK' and resid 40 through 55 Processing helix chain 'AK' and resid 69 through 71 No H-bonds generated for 'chain 'AK' and resid 69 through 71' Processing helix chain 'AK' and resid 78 through 88 Processing helix chain 'AK' and resid 123 through 127 Processing helix chain 'AK' and resid 141 through 146 Processing helix chain 'AK' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGAK 152 " --> pdb=" O LYSAK 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSAK 154 " --> pdb=" O METAK 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUAK 162 " --> pdb=" O GLNAK 158 " (cutoff:3.500A) Processing helix chain 'AN' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRAN 7 " --> pdb=" O THRAN 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALAN 16 " --> pdb=" O LEUAN 12 " (cutoff:3.500A) Processing helix chain 'AN' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUAN 26 " --> pdb=" O ASPAN 22 " (cutoff:3.500A) Processing helix chain 'AN' and resid 40 through 55 Processing helix chain 'AN' and resid 69 through 71 No H-bonds generated for 'chain 'AN' and resid 69 through 71' Processing helix chain 'AN' and resid 78 through 88 Processing helix chain 'AN' and resid 123 through 127 Processing helix chain 'AN' and resid 141 through 146 Processing helix chain 'AN' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGAN 152 " --> pdb=" O LYSAN 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSAN 154 " --> pdb=" O METAN 150 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEUAN 162 " --> pdb=" O GLNAN 158 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRAQ 7 " --> pdb=" O THRAQ 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALAQ 16 " --> pdb=" O LEUAQ 12 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUAQ 26 " --> pdb=" O ASPAQ 22 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 40 through 55 Processing helix chain 'AQ' and resid 69 through 71 No H-bonds generated for 'chain 'AQ' and resid 69 through 71' Processing helix chain 'AQ' and resid 78 through 88 Processing helix chain 'AQ' and resid 123 through 127 Processing helix chain 'AQ' and resid 141 through 146 Processing helix chain 'AQ' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGAQ 152 " --> pdb=" O LYSAQ 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSAQ 154 " --> pdb=" O METAQ 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUAQ 162 " --> pdb=" O GLNAQ 158 " (cutoff:3.500A) Processing helix chain 'AT' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRAT 7 " --> pdb=" O THRAT 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALAT 16 " --> pdb=" O LEUAT 12 " (cutoff:3.500A) Processing helix chain 'AT' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUAT 26 " --> pdb=" O ASPAT 22 " (cutoff:3.500A) Processing helix chain 'AT' and resid 40 through 55 Processing helix chain 'AT' and resid 69 through 71 No H-bonds generated for 'chain 'AT' and resid 69 through 71' Processing helix chain 'AT' and resid 78 through 88 Processing helix chain 'AT' and resid 123 through 127 Processing helix chain 'AT' and resid 141 through 146 Processing helix chain 'AT' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGAT 152 " --> pdb=" O LYSAT 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSAT 154 " --> pdb=" O METAT 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUAT 162 " --> pdb=" O GLNAT 158 " (cutoff:3.500A) Processing helix chain 'AW' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRAW 7 " --> pdb=" O THRAW 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALAW 16 " --> pdb=" O LEUAW 12 " (cutoff:3.500A) Processing helix chain 'AW' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUAW 26 " --> pdb=" O ASPAW 22 " (cutoff:3.500A) Processing helix chain 'AW' and resid 40 through 55 Processing helix chain 'AW' and resid 69 through 71 No H-bonds generated for 'chain 'AW' and resid 69 through 71' Processing helix chain 'AW' and resid 78 through 88 Processing helix chain 'AW' and resid 123 through 127 Processing helix chain 'AW' and resid 141 through 146 Processing helix chain 'AW' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGAW 152 " --> pdb=" O LYSAW 148 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYSAW 154 " --> pdb=" O METAW 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUAW 162 " --> pdb=" O GLNAW 158 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 3 through 16 removed outlier: 3.903A pdb=" N THRAZ 7 " --> pdb=" O THRAZ 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALAZ 16 " --> pdb=" O LEUAZ 12 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUAZ 26 " --> pdb=" O ASPAZ 22 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 40 through 55 Processing helix chain 'AZ' and resid 69 through 71 No H-bonds generated for 'chain 'AZ' and resid 69 through 71' Processing helix chain 'AZ' and resid 78 through 88 Processing helix chain 'AZ' and resid 123 through 127 Processing helix chain 'AZ' and resid 141 through 146 Processing helix chain 'AZ' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGAZ 152 " --> pdb=" O LYSAZ 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSAZ 154 " --> pdb=" O METAZ 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUAZ 162 " --> pdb=" O GLNAZ 158 " (cutoff:3.500A) Processing helix chain 'A2' and resid 3 through 16 removed outlier: 3.903A pdb=" N THRA2 7 " --> pdb=" O THRA2 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALA2 16 " --> pdb=" O LEUA2 12 " (cutoff:3.500A) Processing helix chain 'A2' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUA2 26 " --> pdb=" O ASPA2 22 " (cutoff:3.500A) Processing helix chain 'A2' and resid 40 through 55 Processing helix chain 'A2' and resid 69 through 71 No H-bonds generated for 'chain 'A2' and resid 69 through 71' Processing helix chain 'A2' and resid 78 through 88 Processing helix chain 'A2' and resid 123 through 127 Processing helix chain 'A2' and resid 141 through 146 Processing helix chain 'A2' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGA2 152 " --> pdb=" O LYSA2 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSA2 154 " --> pdb=" O META2 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUA2 162 " --> pdb=" O GLNA2 158 " (cutoff:3.500A) Processing helix chain 'A5' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRA5 7 " --> pdb=" O THRA5 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALA5 16 " --> pdb=" O LEUA5 12 " (cutoff:3.500A) Processing helix chain 'A5' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUA5 26 " --> pdb=" O ASPA5 22 " (cutoff:3.500A) Processing helix chain 'A5' and resid 40 through 55 Processing helix chain 'A5' and resid 69 through 71 No H-bonds generated for 'chain 'A5' and resid 69 through 71' Processing helix chain 'A5' and resid 78 through 88 Processing helix chain 'A5' and resid 123 through 127 Processing helix chain 'A5' and resid 141 through 146 Processing helix chain 'A5' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGA5 152 " --> pdb=" O LYSA5 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSA5 154 " --> pdb=" O META5 150 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEUA5 162 " --> pdb=" O GLNA5 158 " (cutoff:3.500A) Processing helix chain 'A8' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRA8 7 " --> pdb=" O THRA8 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALA8 16 " --> pdb=" O LEUA8 12 " (cutoff:3.500A) Processing helix chain 'A8' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUA8 26 " --> pdb=" O ASPA8 22 " (cutoff:3.500A) Processing helix chain 'A8' and resid 40 through 55 Processing helix chain 'A8' and resid 69 through 71 No H-bonds generated for 'chain 'A8' and resid 69 through 71' Processing helix chain 'A8' and resid 78 through 88 Processing helix chain 'A8' and resid 123 through 127 Processing helix chain 'A8' and resid 141 through 146 Processing helix chain 'A8' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGA8 152 " --> pdb=" O LYSA8 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSA8 154 " --> pdb=" O META8 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUA8 162 " --> pdb=" O GLNA8 158 " (cutoff:3.500A) Processing helix chain 'BB' and resid 3 through 16 removed outlier: 3.901A pdb=" N THRBB 7 " --> pdb=" O THRBB 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALBB 16 " --> pdb=" O LEUBB 12 " (cutoff:3.500A) Processing helix chain 'BB' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUBB 26 " --> pdb=" O ASPBB 22 " (cutoff:3.500A) Processing helix chain 'BB' and resid 40 through 55 Processing helix chain 'BB' and resid 69 through 71 No H-bonds generated for 'chain 'BB' and resid 69 through 71' Processing helix chain 'BB' and resid 78 through 88 Processing helix chain 'BB' and resid 123 through 127 Processing helix chain 'BB' and resid 141 through 146 Processing helix chain 'BB' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGBB 152 " --> pdb=" O LYSBB 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSBB 154 " --> pdb=" O METBB 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUBB 162 " --> pdb=" O GLNBB 158 " (cutoff:3.500A) Processing helix chain 'BE' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRBE 7 " --> pdb=" O THRBE 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALBE 16 " --> pdb=" O LEUBE 12 " (cutoff:3.500A) Processing helix chain 'BE' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUBE 26 " --> pdb=" O ASPBE 22 " (cutoff:3.500A) Processing helix chain 'BE' and resid 40 through 55 Processing helix chain 'BE' and resid 69 through 71 No H-bonds generated for 'chain 'BE' and resid 69 through 71' Processing helix chain 'BE' and resid 78 through 88 Processing helix chain 'BE' and resid 123 through 127 Processing helix chain 'BE' and resid 141 through 146 Processing helix chain 'BE' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGBE 152 " --> pdb=" O LYSBE 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSBE 154 " --> pdb=" O METBE 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUBE 162 " --> pdb=" O GLNBE 158 " (cutoff:3.500A) Processing helix chain 'BH' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRBH 7 " --> pdb=" O THRBH 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALBH 16 " --> pdb=" O LEUBH 12 " (cutoff:3.500A) Processing helix chain 'BH' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUBH 26 " --> pdb=" O ASPBH 22 " (cutoff:3.500A) Processing helix chain 'BH' and resid 40 through 55 Processing helix chain 'BH' and resid 69 through 71 No H-bonds generated for 'chain 'BH' and resid 69 through 71' Processing helix chain 'BH' and resid 78 through 88 Processing helix chain 'BH' and resid 123 through 127 Processing helix chain 'BH' and resid 141 through 146 Processing helix chain 'BH' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGBH 152 " --> pdb=" O LYSBH 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSBH 154 " --> pdb=" O METBH 150 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEUBH 162 " --> pdb=" O GLNBH 158 " (cutoff:3.500A) Processing helix chain 'BK' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRBK 7 " --> pdb=" O THRBK 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALBK 16 " --> pdb=" O LEUBK 12 " (cutoff:3.500A) Processing helix chain 'BK' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUBK 26 " --> pdb=" O ASPBK 22 " (cutoff:3.500A) Processing helix chain 'BK' and resid 40 through 55 Processing helix chain 'BK' and resid 69 through 71 No H-bonds generated for 'chain 'BK' and resid 69 through 71' Processing helix chain 'BK' and resid 78 through 88 Processing helix chain 'BK' and resid 123 through 127 Processing helix chain 'BK' and resid 141 through 146 Processing helix chain 'BK' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGBK 152 " --> pdb=" O LYSBK 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSBK 154 " --> pdb=" O METBK 150 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEUBK 162 " --> pdb=" O GLNBK 158 " (cutoff:3.500A) Processing helix chain 'BN' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRBN 7 " --> pdb=" O THRBN 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALBN 16 " --> pdb=" O LEUBN 12 " (cutoff:3.500A) Processing helix chain 'BN' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUBN 26 " --> pdb=" O ASPBN 22 " (cutoff:3.500A) Processing helix chain 'BN' and resid 40 through 55 Processing helix chain 'BN' and resid 69 through 71 No H-bonds generated for 'chain 'BN' and resid 69 through 71' Processing helix chain 'BN' and resid 78 through 88 Processing helix chain 'BN' and resid 123 through 127 Processing helix chain 'BN' and resid 141 through 146 Processing helix chain 'BN' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGBN 152 " --> pdb=" O LYSBN 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSBN 154 " --> pdb=" O METBN 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUBN 162 " --> pdb=" O GLNBN 158 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRBQ 7 " --> pdb=" O THRBQ 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALBQ 16 " --> pdb=" O LEUBQ 12 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUBQ 26 " --> pdb=" O ASPBQ 22 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 40 through 55 Processing helix chain 'BQ' and resid 69 through 71 No H-bonds generated for 'chain 'BQ' and resid 69 through 71' Processing helix chain 'BQ' and resid 78 through 88 Processing helix chain 'BQ' and resid 123 through 127 Processing helix chain 'BQ' and resid 141 through 146 Processing helix chain 'BQ' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGBQ 152 " --> pdb=" O LYSBQ 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSBQ 154 " --> pdb=" O METBQ 150 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEUBQ 162 " --> pdb=" O GLNBQ 158 " (cutoff:3.500A) Processing helix chain 'BT' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRBT 7 " --> pdb=" O THRBT 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALBT 16 " --> pdb=" O LEUBT 12 " (cutoff:3.500A) Processing helix chain 'BT' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUBT 26 " --> pdb=" O ASPBT 22 " (cutoff:3.500A) Processing helix chain 'BT' and resid 40 through 55 Processing helix chain 'BT' and resid 69 through 71 No H-bonds generated for 'chain 'BT' and resid 69 through 71' Processing helix chain 'BT' and resid 78 through 88 Processing helix chain 'BT' and resid 123 through 127 Processing helix chain 'BT' and resid 141 through 146 Processing helix chain 'BT' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGBT 152 " --> pdb=" O LYSBT 148 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYSBT 154 " --> pdb=" O METBT 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUBT 162 " --> pdb=" O GLNBT 158 " (cutoff:3.500A) Processing helix chain 'BW' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRBW 7 " --> pdb=" O THRBW 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALBW 16 " --> pdb=" O LEUBW 12 " (cutoff:3.500A) Processing helix chain 'BW' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUBW 26 " --> pdb=" O ASPBW 22 " (cutoff:3.500A) Processing helix chain 'BW' and resid 40 through 55 Processing helix chain 'BW' and resid 69 through 71 No H-bonds generated for 'chain 'BW' and resid 69 through 71' Processing helix chain 'BW' and resid 78 through 88 Processing helix chain 'BW' and resid 123 through 127 Processing helix chain 'BW' and resid 141 through 146 Processing helix chain 'BW' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGBW 152 " --> pdb=" O LYSBW 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSBW 154 " --> pdb=" O METBW 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUBW 162 " --> pdb=" O GLNBW 158 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRBZ 7 " --> pdb=" O THRBZ 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALBZ 16 " --> pdb=" O LEUBZ 12 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUBZ 26 " --> pdb=" O ASPBZ 22 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 40 through 55 Processing helix chain 'BZ' and resid 69 through 71 No H-bonds generated for 'chain 'BZ' and resid 69 through 71' Processing helix chain 'BZ' and resid 78 through 88 Processing helix chain 'BZ' and resid 123 through 127 Processing helix chain 'BZ' and resid 141 through 146 Processing helix chain 'BZ' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGBZ 152 " --> pdb=" O LYSBZ 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSBZ 154 " --> pdb=" O METBZ 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUBZ 162 " --> pdb=" O GLNBZ 158 " (cutoff:3.500A) Processing helix chain 'B2' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRB2 7 " --> pdb=" O THRB2 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALB2 16 " --> pdb=" O LEUB2 12 " (cutoff:3.500A) Processing helix chain 'B2' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUB2 26 " --> pdb=" O ASPB2 22 " (cutoff:3.500A) Processing helix chain 'B2' and resid 40 through 55 Processing helix chain 'B2' and resid 69 through 71 No H-bonds generated for 'chain 'B2' and resid 69 through 71' Processing helix chain 'B2' and resid 78 through 88 Processing helix chain 'B2' and resid 123 through 127 Processing helix chain 'B2' and resid 141 through 146 Processing helix chain 'B2' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGB2 152 " --> pdb=" O LYSB2 148 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYSB2 154 " --> pdb=" O METB2 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUB2 162 " --> pdb=" O GLNB2 158 " (cutoff:3.500A) Processing helix chain 'B5' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRB5 7 " --> pdb=" O THRB5 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALB5 16 " --> pdb=" O LEUB5 12 " (cutoff:3.500A) Processing helix chain 'B5' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUB5 26 " --> pdb=" O ASPB5 22 " (cutoff:3.500A) Processing helix chain 'B5' and resid 40 through 55 Processing helix chain 'B5' and resid 69 through 71 No H-bonds generated for 'chain 'B5' and resid 69 through 71' Processing helix chain 'B5' and resid 78 through 88 Processing helix chain 'B5' and resid 123 through 127 Processing helix chain 'B5' and resid 141 through 146 Processing helix chain 'B5' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGB5 152 " --> pdb=" O LYSB5 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSB5 154 " --> pdb=" O METB5 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUB5 162 " --> pdb=" O GLNB5 158 " (cutoff:3.500A) Processing helix chain 'B8' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRB8 7 " --> pdb=" O THRB8 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALB8 16 " --> pdb=" O LEUB8 12 " (cutoff:3.500A) Processing helix chain 'B8' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUB8 26 " --> pdb=" O ASPB8 22 " (cutoff:3.500A) Processing helix chain 'B8' and resid 40 through 55 Processing helix chain 'B8' and resid 69 through 71 No H-bonds generated for 'chain 'B8' and resid 69 through 71' Processing helix chain 'B8' and resid 78 through 88 Processing helix chain 'B8' and resid 123 through 127 Processing helix chain 'B8' and resid 141 through 146 Processing helix chain 'B8' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGB8 152 " --> pdb=" O LYSB8 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSB8 154 " --> pdb=" O METB8 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUB8 162 " --> pdb=" O GLNB8 158 " (cutoff:3.500A) Processing helix chain 'CB' and resid 3 through 16 removed outlier: 3.903A pdb=" N THRCB 7 " --> pdb=" O THRCB 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALCB 16 " --> pdb=" O LEUCB 12 " (cutoff:3.500A) Processing helix chain 'CB' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUCB 26 " --> pdb=" O ASPCB 22 " (cutoff:3.500A) Processing helix chain 'CB' and resid 40 through 55 Processing helix chain 'CB' and resid 69 through 71 No H-bonds generated for 'chain 'CB' and resid 69 through 71' Processing helix chain 'CB' and resid 78 through 88 Processing helix chain 'CB' and resid 123 through 127 Processing helix chain 'CB' and resid 141 through 146 Processing helix chain 'CB' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGCB 152 " --> pdb=" O LYSCB 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSCB 154 " --> pdb=" O METCB 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUCB 162 " --> pdb=" O GLNCB 158 " (cutoff:3.500A) Processing helix chain 'CE' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRCE 7 " --> pdb=" O THRCE 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALCE 16 " --> pdb=" O LEUCE 12 " (cutoff:3.500A) Processing helix chain 'CE' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUCE 26 " --> pdb=" O ASPCE 22 " (cutoff:3.500A) Processing helix chain 'CE' and resid 40 through 55 Processing helix chain 'CE' and resid 69 through 71 No H-bonds generated for 'chain 'CE' and resid 69 through 71' Processing helix chain 'CE' and resid 78 through 88 Processing helix chain 'CE' and resid 123 through 127 Processing helix chain 'CE' and resid 141 through 146 Processing helix chain 'CE' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGCE 152 " --> pdb=" O LYSCE 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSCE 154 " --> pdb=" O METCE 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUCE 162 " --> pdb=" O GLNCE 158 " (cutoff:3.500A) Processing helix chain 'CH' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRCH 7 " --> pdb=" O THRCH 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALCH 16 " --> pdb=" O LEUCH 12 " (cutoff:3.500A) Processing helix chain 'CH' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUCH 26 " --> pdb=" O ASPCH 22 " (cutoff:3.500A) Processing helix chain 'CH' and resid 40 through 55 Processing helix chain 'CH' and resid 69 through 71 No H-bonds generated for 'chain 'CH' and resid 69 through 71' Processing helix chain 'CH' and resid 78 through 88 Processing helix chain 'CH' and resid 123 through 127 Processing helix chain 'CH' and resid 141 through 146 Processing helix chain 'CH' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGCH 152 " --> pdb=" O LYSCH 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSCH 154 " --> pdb=" O METCH 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUCH 162 " --> pdb=" O GLNCH 158 " (cutoff:3.500A) Processing helix chain 'CK' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRCK 7 " --> pdb=" O THRCK 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALCK 16 " --> pdb=" O LEUCK 12 " (cutoff:3.500A) Processing helix chain 'CK' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUCK 26 " --> pdb=" O ASPCK 22 " (cutoff:3.500A) Processing helix chain 'CK' and resid 40 through 55 Processing helix chain 'CK' and resid 69 through 71 No H-bonds generated for 'chain 'CK' and resid 69 through 71' Processing helix chain 'CK' and resid 78 through 88 Processing helix chain 'CK' and resid 123 through 127 Processing helix chain 'CK' and resid 141 through 146 Processing helix chain 'CK' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGCK 152 " --> pdb=" O LYSCK 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSCK 154 " --> pdb=" O METCK 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUCK 162 " --> pdb=" O GLNCK 158 " (cutoff:3.500A) Processing helix chain 'CN' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRCN 7 " --> pdb=" O THRCN 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALCN 16 " --> pdb=" O LEUCN 12 " (cutoff:3.500A) Processing helix chain 'CN' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUCN 26 " --> pdb=" O ASPCN 22 " (cutoff:3.500A) Processing helix chain 'CN' and resid 40 through 55 Processing helix chain 'CN' and resid 69 through 71 No H-bonds generated for 'chain 'CN' and resid 69 through 71' Processing helix chain 'CN' and resid 78 through 88 Processing helix chain 'CN' and resid 123 through 127 Processing helix chain 'CN' and resid 141 through 146 Processing helix chain 'CN' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGCN 152 " --> pdb=" O LYSCN 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSCN 154 " --> pdb=" O METCN 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUCN 162 " --> pdb=" O GLNCN 158 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRCQ 7 " --> pdb=" O THRCQ 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALCQ 16 " --> pdb=" O LEUCQ 12 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUCQ 26 " --> pdb=" O ASPCQ 22 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 40 through 55 Processing helix chain 'CQ' and resid 69 through 71 No H-bonds generated for 'chain 'CQ' and resid 69 through 71' Processing helix chain 'CQ' and resid 78 through 88 Processing helix chain 'CQ' and resid 123 through 127 Processing helix chain 'CQ' and resid 141 through 146 Processing helix chain 'CQ' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGCQ 152 " --> pdb=" O LYSCQ 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSCQ 154 " --> pdb=" O METCQ 150 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEUCQ 162 " --> pdb=" O GLNCQ 158 " (cutoff:3.500A) Processing helix chain 'CT' and resid 3 through 16 removed outlier: 3.903A pdb=" N THRCT 7 " --> pdb=" O THRCT 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALCT 16 " --> pdb=" O LEUCT 12 " (cutoff:3.500A) Processing helix chain 'CT' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUCT 26 " --> pdb=" O ASPCT 22 " (cutoff:3.500A) Processing helix chain 'CT' and resid 40 through 55 Processing helix chain 'CT' and resid 69 through 71 No H-bonds generated for 'chain 'CT' and resid 69 through 71' Processing helix chain 'CT' and resid 78 through 88 Processing helix chain 'CT' and resid 123 through 127 Processing helix chain 'CT' and resid 141 through 146 Processing helix chain 'CT' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGCT 152 " --> pdb=" O LYSCT 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSCT 154 " --> pdb=" O METCT 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUCT 162 " --> pdb=" O GLNCT 158 " (cutoff:3.500A) Processing helix chain 'CW' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRCW 7 " --> pdb=" O THRCW 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALCW 16 " --> pdb=" O LEUCW 12 " (cutoff:3.500A) Processing helix chain 'CW' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUCW 26 " --> pdb=" O ASPCW 22 " (cutoff:3.500A) Processing helix chain 'CW' and resid 40 through 55 Processing helix chain 'CW' and resid 69 through 71 No H-bonds generated for 'chain 'CW' and resid 69 through 71' Processing helix chain 'CW' and resid 78 through 88 Processing helix chain 'CW' and resid 123 through 127 Processing helix chain 'CW' and resid 141 through 146 Processing helix chain 'CW' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGCW 152 " --> pdb=" O LYSCW 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSCW 154 " --> pdb=" O METCW 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUCW 162 " --> pdb=" O GLNCW 158 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRCZ 7 " --> pdb=" O THRCZ 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALCZ 16 " --> pdb=" O LEUCZ 12 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUCZ 26 " --> pdb=" O ASPCZ 22 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 40 through 55 Processing helix chain 'CZ' and resid 69 through 71 No H-bonds generated for 'chain 'CZ' and resid 69 through 71' Processing helix chain 'CZ' and resid 78 through 88 Processing helix chain 'CZ' and resid 123 through 127 Processing helix chain 'CZ' and resid 141 through 146 Processing helix chain 'CZ' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGCZ 152 " --> pdb=" O LYSCZ 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSCZ 154 " --> pdb=" O METCZ 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUCZ 162 " --> pdb=" O GLNCZ 158 " (cutoff:3.500A) Processing helix chain 'C2' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRC2 7 " --> pdb=" O THRC2 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALC2 16 " --> pdb=" O LEUC2 12 " (cutoff:3.500A) Processing helix chain 'C2' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUC2 26 " --> pdb=" O ASPC2 22 " (cutoff:3.500A) Processing helix chain 'C2' and resid 40 through 55 Processing helix chain 'C2' and resid 69 through 71 No H-bonds generated for 'chain 'C2' and resid 69 through 71' Processing helix chain 'C2' and resid 78 through 88 Processing helix chain 'C2' and resid 123 through 127 Processing helix chain 'C2' and resid 141 through 146 Processing helix chain 'C2' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGC2 152 " --> pdb=" O LYSC2 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSC2 154 " --> pdb=" O METC2 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUC2 162 " --> pdb=" O GLNC2 158 " (cutoff:3.500A) Processing helix chain 'C5' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRC5 7 " --> pdb=" O THRC5 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALC5 16 " --> pdb=" O LEUC5 12 " (cutoff:3.500A) Processing helix chain 'C5' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUC5 26 " --> pdb=" O ASPC5 22 " (cutoff:3.500A) Processing helix chain 'C5' and resid 40 through 55 Processing helix chain 'C5' and resid 69 through 71 No H-bonds generated for 'chain 'C5' and resid 69 through 71' Processing helix chain 'C5' and resid 78 through 88 Processing helix chain 'C5' and resid 123 through 127 Processing helix chain 'C5' and resid 141 through 146 Processing helix chain 'C5' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGC5 152 " --> pdb=" O LYSC5 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSC5 154 " --> pdb=" O METC5 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUC5 162 " --> pdb=" O GLNC5 158 " (cutoff:3.500A) Processing helix chain 'C8' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRC8 7 " --> pdb=" O THRC8 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALC8 16 " --> pdb=" O LEUC8 12 " (cutoff:3.500A) Processing helix chain 'C8' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUC8 26 " --> pdb=" O ASPC8 22 " (cutoff:3.500A) Processing helix chain 'C8' and resid 40 through 55 Processing helix chain 'C8' and resid 69 through 71 No H-bonds generated for 'chain 'C8' and resid 69 through 71' Processing helix chain 'C8' and resid 78 through 88 Processing helix chain 'C8' and resid 123 through 127 Processing helix chain 'C8' and resid 141 through 146 Processing helix chain 'C8' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGC8 152 " --> pdb=" O LYSC8 148 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYSC8 154 " --> pdb=" O METC8 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUC8 162 " --> pdb=" O GLNC8 158 " (cutoff:3.500A) Processing helix chain 'DB' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRDB 7 " --> pdb=" O THRDB 3 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VALDB 16 " --> pdb=" O LEUDB 12 " (cutoff:3.500A) Processing helix chain 'DB' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUDB 26 " --> pdb=" O ASPDB 22 " (cutoff:3.500A) Processing helix chain 'DB' and resid 40 through 55 Processing helix chain 'DB' and resid 69 through 71 No H-bonds generated for 'chain 'DB' and resid 69 through 71' Processing helix chain 'DB' and resid 78 through 88 Processing helix chain 'DB' and resid 123 through 127 Processing helix chain 'DB' and resid 141 through 146 Processing helix chain 'DB' and resid 146 through 164 removed outlier: 3.875A pdb=" N ARGDB 152 " --> pdb=" O LYSDB 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSDB 154 " --> pdb=" O METDB 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUDB 162 " --> pdb=" O GLNDB 158 " (cutoff:3.500A) Processing helix chain 'DE' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRDE 7 " --> pdb=" O THRDE 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALDE 16 " --> pdb=" O LEUDE 12 " (cutoff:3.500A) Processing helix chain 'DE' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUDE 26 " --> pdb=" O ASPDE 22 " (cutoff:3.500A) Processing helix chain 'DE' and resid 40 through 55 Processing helix chain 'DE' and resid 69 through 71 No H-bonds generated for 'chain 'DE' and resid 69 through 71' Processing helix chain 'DE' and resid 78 through 88 Processing helix chain 'DE' and resid 123 through 127 Processing helix chain 'DE' and resid 141 through 146 Processing helix chain 'DE' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGDE 152 " --> pdb=" O LYSDE 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSDE 154 " --> pdb=" O METDE 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUDE 162 " --> pdb=" O GLNDE 158 " (cutoff:3.500A) Processing helix chain 'DH' and resid 3 through 16 removed outlier: 3.902A pdb=" N THRDH 7 " --> pdb=" O THRDH 3 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALDH 16 " --> pdb=" O LEUDH 12 " (cutoff:3.500A) Processing helix chain 'DH' and resid 22 through 35 removed outlier: 3.845A pdb=" N LEUDH 26 " --> pdb=" O ASPDH 22 " (cutoff:3.500A) Processing helix chain 'DH' and resid 40 through 55 Processing helix chain 'DH' and resid 69 through 71 No H-bonds generated for 'chain 'DH' and resid 69 through 71' Processing helix chain 'DH' and resid 78 through 88 Processing helix chain 'DH' and resid 123 through 127 Processing helix chain 'DH' and resid 141 through 146 Processing helix chain 'DH' and resid 146 through 164 removed outlier: 3.876A pdb=" N ARGDH 152 " --> pdb=" O LYSDH 148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYSDH 154 " --> pdb=" O METDH 150 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEUDH 162 " --> pdb=" O GLNDH 158 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 63 through 67 Processing sheet with id= 2, first strand: chain 'A' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLY A 94 " --> pdb=" O TYR A 109 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'D' and resid 63 through 67 Processing sheet with id= 4, first strand: chain 'D' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY D 94 " --> pdb=" O TYR D 109 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'G' and resid 63 through 67 Processing sheet with id= 6, first strand: chain 'G' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY G 94 " --> pdb=" O TYR G 109 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'J' and resid 63 through 67 Processing sheet with id= 8, first strand: chain 'J' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY J 94 " --> pdb=" O TYR J 109 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'M' and resid 63 through 67 Processing sheet with id= 10, first strand: chain 'M' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLY M 94 " --> pdb=" O TYR M 109 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'P' and resid 63 through 67 Processing sheet with id= 12, first strand: chain 'P' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLY P 94 " --> pdb=" O TYR P 109 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'S' and resid 63 through 67 Processing sheet with id= 14, first strand: chain 'S' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY S 94 " --> pdb=" O TYR S 109 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'V' and resid 63 through 67 Processing sheet with id= 16, first strand: chain 'V' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY V 94 " --> pdb=" O TYR V 109 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'Y' and resid 63 through 67 Processing sheet with id= 18, first strand: chain 'Y' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY Y 94 " --> pdb=" O TYR Y 109 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain '1' and resid 63 through 67 Processing sheet with id= 20, first strand: chain '1' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY 1 94 " --> pdb=" O TYR 1 109 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain '4' and resid 63 through 67 Processing sheet with id= 22, first strand: chain '4' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLY 4 94 " --> pdb=" O TYR 4 109 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain '7' and resid 63 through 67 Processing sheet with id= 24, first strand: chain '7' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLY 7 94 " --> pdb=" O TYR 7 109 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'a' and resid 63 through 67 Processing sheet with id= 26, first strand: chain 'a' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY a 94 " --> pdb=" O TYR a 109 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'd' and resid 63 through 67 Processing sheet with id= 28, first strand: chain 'd' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY d 94 " --> pdb=" O TYR d 109 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'g' and resid 63 through 67 Processing sheet with id= 30, first strand: chain 'g' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLY g 94 " --> pdb=" O TYR g 109 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'j' and resid 63 through 67 Processing sheet with id= 32, first strand: chain 'j' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY j 94 " --> pdb=" O TYR j 109 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'm' and resid 63 through 67 Processing sheet with id= 34, first strand: chain 'm' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLY m 94 " --> pdb=" O TYR m 109 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'p' and resid 63 through 67 Processing sheet with id= 36, first strand: chain 'p' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY p 94 " --> pdb=" O TYR p 109 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 's' and resid 63 through 67 Processing sheet with id= 38, first strand: chain 's' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLY s 94 " --> pdb=" O TYR s 109 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'v' and resid 63 through 67 Processing sheet with id= 40, first strand: chain 'v' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLY v 94 " --> pdb=" O TYR v 109 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'y' and resid 63 through 67 Processing sheet with id= 42, first strand: chain 'y' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLY y 94 " --> pdb=" O TYR y 109 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'AB' and resid 63 through 67 Processing sheet with id= 44, first strand: chain 'AB' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYAB 94 " --> pdb=" O TYRAB 109 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'AE' and resid 63 through 67 Processing sheet with id= 46, first strand: chain 'AE' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYAE 94 " --> pdb=" O TYRAE 109 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'AH' and resid 63 through 67 Processing sheet with id= 48, first strand: chain 'AH' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYAH 94 " --> pdb=" O TYRAH 109 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'AK' and resid 63 through 67 Processing sheet with id= 50, first strand: chain 'AK' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYAK 94 " --> pdb=" O TYRAK 109 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'AN' and resid 63 through 67 Processing sheet with id= 52, first strand: chain 'AN' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYAN 94 " --> pdb=" O TYRAN 109 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'AQ' and resid 63 through 67 Processing sheet with id= 54, first strand: chain 'AQ' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYAQ 94 " --> pdb=" O TYRAQ 109 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'AT' and resid 63 through 67 Processing sheet with id= 56, first strand: chain 'AT' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYAT 94 " --> pdb=" O TYRAT 109 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'AW' and resid 63 through 67 Processing sheet with id= 58, first strand: chain 'AW' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYAW 94 " --> pdb=" O TYRAW 109 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'AZ' and resid 63 through 67 Processing sheet with id= 60, first strand: chain 'AZ' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYAZ 94 " --> pdb=" O TYRAZ 109 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'A2' and resid 63 through 67 Processing sheet with id= 62, first strand: chain 'A2' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYA2 94 " --> pdb=" O TYRA2 109 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'A5' and resid 63 through 67 Processing sheet with id= 64, first strand: chain 'A5' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYA5 94 " --> pdb=" O TYRA5 109 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'A8' and resid 63 through 67 Processing sheet with id= 66, first strand: chain 'A8' and resid 92 through 99 removed outlier: 4.085A pdb=" N GLYA8 94 " --> pdb=" O TYRA8 109 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'BB' and resid 63 through 67 Processing sheet with id= 68, first strand: chain 'BB' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYBB 94 " --> pdb=" O TYRBB 109 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'BE' and resid 63 through 67 Processing sheet with id= 70, first strand: chain 'BE' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYBE 94 " --> pdb=" O TYRBE 109 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'BH' and resid 63 through 67 Processing sheet with id= 72, first strand: chain 'BH' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYBH 94 " --> pdb=" O TYRBH 109 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'BK' and resid 63 through 67 Processing sheet with id= 74, first strand: chain 'BK' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYBK 94 " --> pdb=" O TYRBK 109 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'BN' and resid 63 through 67 Processing sheet with id= 76, first strand: chain 'BN' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYBN 94 " --> pdb=" O TYRBN 109 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'BQ' and resid 63 through 67 Processing sheet with id= 78, first strand: chain 'BQ' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYBQ 94 " --> pdb=" O TYRBQ 109 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'BT' and resid 63 through 67 Processing sheet with id= 80, first strand: chain 'BT' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYBT 94 " --> pdb=" O TYRBT 109 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'BW' and resid 63 through 67 Processing sheet with id= 82, first strand: chain 'BW' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYBW 94 " --> pdb=" O TYRBW 109 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'BZ' and resid 63 through 67 Processing sheet with id= 84, first strand: chain 'BZ' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYBZ 94 " --> pdb=" O TYRBZ 109 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'B2' and resid 63 through 67 Processing sheet with id= 86, first strand: chain 'B2' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYB2 94 " --> pdb=" O TYRB2 109 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'B5' and resid 63 through 67 Processing sheet with id= 88, first strand: chain 'B5' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYB5 94 " --> pdb=" O TYRB5 109 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'B8' and resid 63 through 67 Processing sheet with id= 90, first strand: chain 'B8' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYB8 94 " --> pdb=" O TYRB8 109 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'CB' and resid 63 through 67 Processing sheet with id= 92, first strand: chain 'CB' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYCB 94 " --> pdb=" O TYRCB 109 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'CE' and resid 63 through 67 Processing sheet with id= 94, first strand: chain 'CE' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYCE 94 " --> pdb=" O TYRCE 109 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'CH' and resid 63 through 67 Processing sheet with id= 96, first strand: chain 'CH' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYCH 94 " --> pdb=" O TYRCH 109 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'CK' and resid 63 through 67 Processing sheet with id= 98, first strand: chain 'CK' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYCK 94 " --> pdb=" O TYRCK 109 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'CN' and resid 63 through 67 Processing sheet with id=100, first strand: chain 'CN' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYCN 94 " --> pdb=" O TYRCN 109 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'CQ' and resid 63 through 67 Processing sheet with id=102, first strand: chain 'CQ' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYCQ 94 " --> pdb=" O TYRCQ 109 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'CT' and resid 63 through 67 Processing sheet with id=104, first strand: chain 'CT' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYCT 94 " --> pdb=" O TYRCT 109 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'CW' and resid 63 through 67 Processing sheet with id=106, first strand: chain 'CW' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYCW 94 " --> pdb=" O TYRCW 109 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'CZ' and resid 63 through 67 Processing sheet with id=108, first strand: chain 'CZ' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYCZ 94 " --> pdb=" O TYRCZ 109 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'C2' and resid 63 through 67 Processing sheet with id=110, first strand: chain 'C2' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYC2 94 " --> pdb=" O TYRC2 109 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'C5' and resid 63 through 67 Processing sheet with id=112, first strand: chain 'C5' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYC5 94 " --> pdb=" O TYRC5 109 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'C8' and resid 63 through 67 Processing sheet with id=114, first strand: chain 'C8' and resid 92 through 99 removed outlier: 4.083A pdb=" N GLYC8 94 " --> pdb=" O TYRC8 109 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'DB' and resid 63 through 67 Processing sheet with id=116, first strand: chain 'DB' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYDB 94 " --> pdb=" O TYRDB 109 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'DE' and resid 63 through 67 Processing sheet with id=118, first strand: chain 'DE' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYDE 94 " --> pdb=" O TYRDE 109 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'DH' and resid 63 through 67 Processing sheet with id=120, first strand: chain 'DH' and resid 92 through 99 removed outlier: 4.084A pdb=" N GLYDH 94 " --> pdb=" O TYRDH 109 " (cutoff:3.500A) 3960 hydrogen bonds defined for protein. 11700 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 480 hydrogen bonds 960 hydrogen bond angles 0 basepair planarities 180 basepair parallelities 240 stacking parallelities Total time for adding SS restraints: 35.80 Time building geometry restraints manager: 28.54 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 19733 1.33 - 1.45: 22525 1.45 - 1.58: 45582 1.58 - 1.71: 840 1.71 - 1.83: 900 Bond restraints: 89580 Sorted by residual: bond pdb=" C ARGBZ 110 " pdb=" N LYSBZ 111 " ideal model delta sigma weight residual 1.335 1.236 0.098 1.36e-02 5.41e+03 5.24e+01 bond pdb=" C ARGC5 110 " pdb=" N LYSC5 111 " ideal model delta sigma weight residual 1.335 1.236 0.098 1.36e-02 5.41e+03 5.22e+01 bond pdb=" C ARGCH 110 " pdb=" N LYSCH 111 " ideal model delta sigma weight residual 1.335 1.237 0.098 1.36e-02 5.41e+03 5.22e+01 bond pdb=" C ARGAW 110 " pdb=" N LYSAW 111 " ideal model delta sigma weight residual 1.335 1.237 0.098 1.36e-02 5.41e+03 5.22e+01 bond pdb=" C ARG a 110 " pdb=" N LYS a 111 " ideal model delta sigma weight residual 1.335 1.237 0.098 1.36e-02 5.41e+03 5.22e+01 ... (remaining 89575 not shown) Histogram of bond angle deviations from ideal: 97.59 - 105.24: 3782 105.24 - 112.88: 41807 112.88 - 120.53: 45053 120.53 - 128.17: 30520 128.17 - 135.81: 1718 Bond angle restraints: 122880 Sorted by residual: angle pdb=" O3' DGCA 3 " pdb=" P DCCA 4 " pdb=" OP1 DCCA 4 " ideal model delta sigma weight residual 108.00 126.49 -18.49 3.00e+00 1.11e-01 3.80e+01 angle pdb=" O3' DGBM 3 " pdb=" P DCBM 4 " pdb=" OP1 DCBM 4 " ideal model delta sigma weight residual 108.00 126.48 -18.48 3.00e+00 1.11e-01 3.79e+01 angle pdb=" O3' DGAA 3 " pdb=" P DCAA 4 " pdb=" OP1 DCAA 4 " ideal model delta sigma weight residual 108.00 126.48 -18.48 3.00e+00 1.11e-01 3.79e+01 angle pdb=" O3' DGA4 3 " pdb=" P DCA4 4 " pdb=" OP1 DCA4 4 " ideal model delta sigma weight residual 108.00 126.48 -18.48 3.00e+00 1.11e-01 3.79e+01 angle pdb=" O3' DGDJ 3 " pdb=" P DCDJ 4 " pdb=" OP1 DCDJ 4 " ideal model delta sigma weight residual 108.00 126.48 -18.48 3.00e+00 1.11e-01 3.79e+01 ... (remaining 122875 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.23: 48360 30.23 - 60.45: 2940 60.45 - 90.68: 600 90.68 - 120.90: 0 120.90 - 151.13: 60 Dihedral angle restraints: 51960 sinusoidal: 24240 harmonic: 27720 Sorted by residual: dihedral pdb=" C GLUAT 88 " pdb=" N GLUAT 88 " pdb=" CA GLUAT 88 " pdb=" CB GLUAT 88 " ideal model delta harmonic sigma weight residual -122.60 -135.20 12.60 0 2.50e+00 1.60e-01 2.54e+01 dihedral pdb=" C GLUC5 88 " pdb=" N GLUC5 88 " pdb=" CA GLUC5 88 " pdb=" CB GLUC5 88 " ideal model delta harmonic sigma weight residual -122.60 -135.16 12.56 0 2.50e+00 1.60e-01 2.52e+01 dihedral pdb=" C GLUDH 88 " pdb=" N GLUDH 88 " pdb=" CA GLUDH 88 " pdb=" CB GLUDH 88 " ideal model delta harmonic sigma weight residual -122.60 -135.16 12.56 0 2.50e+00 1.60e-01 2.52e+01 ... (remaining 51957 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.137: 11203 0.137 - 0.274: 1517 0.274 - 0.410: 60 0.410 - 0.547: 240 0.547 - 0.684: 240 Chirality restraints: 13260 Sorted by residual: chirality pdb=" P DG Z 4 " pdb=" OP1 DG Z 4 " pdb=" OP2 DG Z 4 " pdb=" O5' DG Z 4 " both_signs ideal model delta sigma weight residual True 2.35 -3.03 -0.68 2.00e-01 2.50e+01 1.17e+01 chirality pdb=" P DGBR 4 " pdb=" OP1 DGBR 4 " pdb=" OP2 DGBR 4 " pdb=" O5' DGBR 4 " both_signs ideal model delta sigma weight residual True 2.35 -3.03 -0.68 2.00e-01 2.50e+01 1.17e+01 chirality pdb=" P DGC6 4 " pdb=" OP1 DGC6 4 " pdb=" OP2 DGC6 4 " pdb=" O5' DGC6 4 " both_signs ideal model delta sigma weight residual True 2.35 -3.03 -0.68 2.00e-01 2.50e+01 1.17e+01 ... (remaining 13257 not shown) Planarity restraints: 14460 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DC K 2 " 0.248 2.00e-02 2.50e+03 1.24e-01 3.48e+02 pdb=" N1 DC K 2 " -0.041 2.00e-02 2.50e+03 pdb=" C2 DC K 2 " -0.030 2.00e-02 2.50e+03 pdb=" O2 DC K 2 " -0.144 2.00e-02 2.50e+03 pdb=" N3 DC K 2 " 0.053 2.00e-02 2.50e+03 pdb=" C4 DC K 2 " 0.044 2.00e-02 2.50e+03 pdb=" N4 DC K 2 " 0.128 2.00e-02 2.50e+03 pdb=" C5 DC K 2 " -0.109 2.00e-02 2.50e+03 pdb=" C6 DC K 2 " -0.148 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DCAR 2 " 0.248 2.00e-02 2.50e+03 1.24e-01 3.48e+02 pdb=" N1 DCAR 2 " -0.041 2.00e-02 2.50e+03 pdb=" C2 DCAR 2 " -0.030 2.00e-02 2.50e+03 pdb=" O2 DCAR 2 " -0.144 2.00e-02 2.50e+03 pdb=" N3 DCAR 2 " 0.053 2.00e-02 2.50e+03 pdb=" C4 DCAR 2 " 0.043 2.00e-02 2.50e+03 pdb=" N4 DCAR 2 " 0.128 2.00e-02 2.50e+03 pdb=" C5 DCAR 2 " -0.109 2.00e-02 2.50e+03 pdb=" C6 DCAR 2 " -0.148 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DC b 2 " -0.248 2.00e-02 2.50e+03 1.24e-01 3.48e+02 pdb=" N1 DC b 2 " 0.041 2.00e-02 2.50e+03 pdb=" C2 DC b 2 " 0.030 2.00e-02 2.50e+03 pdb=" O2 DC b 2 " 0.144 2.00e-02 2.50e+03 pdb=" N3 DC b 2 " -0.053 2.00e-02 2.50e+03 pdb=" C4 DC b 2 " -0.043 2.00e-02 2.50e+03 pdb=" N4 DC b 2 " -0.128 2.00e-02 2.50e+03 pdb=" C5 DC b 2 " 0.109 2.00e-02 2.50e+03 pdb=" C6 DC b 2 " 0.147 2.00e-02 2.50e+03 ... (remaining 14457 not shown) Histogram of nonbonded interaction distances: 1.76 - 2.39: 236 2.39 - 3.02: 42935 3.02 - 3.64: 124357 3.64 - 4.27: 195882 4.27 - 4.90: 328175 Nonbonded interactions: 691585 Sorted by model distance: nonbonded pdb=" O3' DCCM 4 " pdb=" P DCCP 1 " model vdw 1.760 3.400 nonbonded pdb=" O3' DC U 4 " pdb=" P DC X 1 " model vdw 1.760 3.400 nonbonded pdb=" O3' DCAY 4 " pdb=" P DCA1 1 " model vdw 1.760 3.400 nonbonded pdb=" O3' DCAJ 4 " pdb=" P DCAM 1 " model vdw 1.760 3.400 nonbonded pdb=" O3' DC r 4 " pdb=" P DC u 1 " model vdw 1.761 3.400 ... (remaining 691580 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '3' selection = chain '6' selection = chain '9' selection = chain 'A1' selection = chain 'A4' selection = chain 'A7' selection = chain 'AA' selection = chain 'AD' selection = chain 'AG' selection = chain 'AJ' selection = chain 'AM' selection = chain 'AP' selection = chain 'AS' selection = chain 'AV' selection = chain 'AY' selection = chain 'B1' selection = chain 'B4' selection = chain 'B7' selection = chain 'BA' selection = chain 'BD' selection = chain 'BG' selection = chain 'BJ' selection = chain 'BM' selection = chain 'BP' selection = chain 'BS' selection = chain 'BV' selection = chain 'BY' selection = chain 'C' selection = chain 'C1' selection = chain 'C4' selection = chain 'C7' selection = chain 'CA' selection = chain 'CD' selection = chain 'CG' selection = chain 'CJ' selection = chain 'CM' selection = chain 'CP' selection = chain 'CS' selection = chain 'CV' selection = chain 'CY' selection = chain 'DA' selection = chain 'DD' selection = chain 'DG' selection = chain 'DJ' selection = chain 'F' selection = chain 'I' selection = chain 'L' selection = chain 'O' selection = chain 'R' selection = chain 'U' selection = chain 'X' selection = chain 'c' selection = chain 'f' selection = chain 'i' selection = chain 'l' selection = chain 'o' selection = chain 'r' selection = chain 'u' selection = chain 'x' } ncs_group { reference = chain '1' selection = chain '4' selection = chain '7' selection = chain 'A' selection = chain 'A2' selection = chain 'A5' selection = chain 'A8' selection = chain 'AB' selection = chain 'AE' selection = chain 'AH' selection = chain 'AK' selection = chain 'AN' selection = chain 'AQ' selection = chain 'AT' selection = chain 'AW' selection = chain 'AZ' selection = chain 'B2' selection = chain 'B5' selection = chain 'B8' selection = chain 'BB' selection = chain 'BE' selection = chain 'BH' selection = chain 'BK' selection = chain 'BN' selection = chain 'BQ' selection = chain 'BT' selection = chain 'BW' selection = chain 'BZ' selection = chain 'C2' selection = chain 'C5' selection = chain 'C8' selection = chain 'CB' selection = chain 'CE' selection = chain 'CH' selection = chain 'CK' selection = chain 'CN' selection = chain 'CQ' selection = chain 'CT' selection = chain 'CW' selection = chain 'CZ' selection = chain 'D' selection = chain 'DB' selection = chain 'DE' selection = chain 'DH' selection = chain 'G' selection = chain 'J' selection = chain 'M' selection = chain 'P' selection = chain 'S' selection = chain 'V' selection = chain 'Y' selection = chain 'a' selection = chain 'd' selection = chain 'g' selection = chain 'j' selection = chain 'm' selection = chain 'p' selection = chain 's' selection = chain 'v' selection = chain 'y' } ncs_group { reference = chain '2' selection = chain '5' selection = chain '8' selection = chain 'A0' selection = chain 'A3' selection = chain 'A6' selection = chain 'A9' selection = chain 'AC' selection = chain 'AF' selection = chain 'AI' selection = chain 'AL' selection = chain 'AO' selection = chain 'AR' selection = chain 'AU' selection = chain 'AX' selection = chain 'B' selection = chain 'B0' selection = chain 'B3' selection = chain 'B6' selection = chain 'B9' selection = chain 'BC' selection = chain 'BF' selection = chain 'BI' selection = chain 'BL' selection = chain 'BO' selection = chain 'BR' selection = chain 'BU' selection = chain 'BX' selection = chain 'C0' selection = chain 'C3' selection = chain 'C6' selection = chain 'C9' selection = chain 'CC' selection = chain 'CF' selection = chain 'CI' selection = chain 'CL' selection = chain 'CO' selection = chain 'CR' selection = chain 'CU' selection = chain 'CX' selection = chain 'DC' selection = chain 'DF' selection = chain 'DI' selection = chain 'E' selection = chain 'H' selection = chain 'K' selection = chain 'N' selection = chain 'Q' selection = chain 'T' selection = chain 'W' selection = chain 'Z' selection = chain 'b' selection = chain 'e' selection = chain 'h' selection = chain 'k' selection = chain 'n' selection = chain 'q' selection = chain 't' selection = chain 'w' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 7.490 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 20.070 Check model and map are aligned: 0.980 Set scattering table: 0.630 Process input model: 184.690 Find NCS groups from input model: 4.940 Set up NCS constraints: 2.750 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:2.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 224.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6713 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 : 0.015 0.098 89580 Z= 0.966 Angle : 2.111 18.492 122880 Z= 1.344 Chirality : 0.140 0.684 13260 Planarity : 0.024 0.146 14460 Dihedral : 20.138 151.128 33960 Min Nonbonded Distance : 1.760 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 1.33 % 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: -1.45 (0.08), residues: 9420 helix: -1.75 (0.06), residues: 4380 sheet: 0.65 (0.14), residues: 1560 loop : -0.34 (0.10), residues: 3480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.063 0.024 TRP D 59 HIS 0.006 0.002 HIS G 146 PHE 0.039 0.011 PHE S 66 TYR 0.077 0.023 TYR D 64 ARG 0.009 0.002 ARGAW 84 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2344 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2344 time to evaluate : 6.887 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: A 69 LYS cc_start: 0.7574 (mttt) cc_final: 0.7077 (mttp) REVERT: A 101 ASN cc_start: 0.7305 (m110) cc_final: 0.7103 (m110) REVERT: A 114 ASN cc_start: 0.7870 (m-40) cc_final: 0.7658 (m110) REVERT: D 100 ASP cc_start: 0.7333 (p0) cc_final: 0.7106 (p0) REVERT: S 101 ASN cc_start: 0.6877 (m110) cc_final: 0.6625 (m110) REVERT: Y 101 ASN cc_start: 0.6540 (m110) cc_final: 0.5573 (m110) REVERT: AN 101 ASN cc_start: 0.6988 (m110) cc_final: 0.6775 (m-40) REVERT: AN 114 ASN cc_start: 0.6948 (m-40) cc_final: 0.6582 (m110) REVERT: AQ 101 ASN cc_start: 0.7339 (m110) cc_final: 0.6869 (m-40) REVERT: AT 114 ASN cc_start: 0.7473 (m-40) cc_final: 0.6933 (m110) REVERT: BH 14 GLU cc_start: 0.5912 (mt-10) cc_final: 0.5697 (mt-10) REVERT: BK 150 MET cc_start: 0.8134 (tpt) cc_final: 0.7817 (tpt) REVERT: CT 93 ASP cc_start: 0.7533 (t0) cc_final: 0.7302 (t70) REVERT: CW 93 ASP cc_start: 0.7493 (t0) cc_final: 0.7171 (t70) REVERT: CW 114 ASN cc_start: 0.7221 (m-40) cc_final: 0.6875 (m110) REVERT: CZ 114 ASN cc_start: 0.7372 (m-40) cc_final: 0.6904 (m110) REVERT: C2 114 ASN cc_start: 0.7573 (m-40) cc_final: 0.7309 (m110) REVERT: C8 150 MET cc_start: 0.8774 (tpt) cc_final: 0.8546 (mmt) REVERT: DE 69 LYS cc_start: 0.7715 (mttt) cc_final: 0.7028 (mttp) REVERT: DE 154 LYS cc_start: 0.8167 (mptt) cc_final: 0.7916 (mmtp) outliers start: 0 outliers final: 0 residues processed: 2344 average time/residue: 0.8475 time to fit residues: 3321.2300 Evaluate side-chains 1684 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1684 time to evaluate : 6.831 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 810 optimal weight: 5.9990 chunk 727 optimal weight: 1.9990 chunk 403 optimal weight: 4.9990 chunk 248 optimal weight: 3.9990 chunk 490 optimal weight: 5.9990 chunk 388 optimal weight: 1.9990 chunk 752 optimal weight: 1.9990 chunk 291 optimal weight: 5.9990 chunk 457 optimal weight: 5.9990 chunk 560 optimal weight: 5.9990 chunk 871 optimal weight: 5.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 87 ASN G 114 ASN J 87 ASN M 87 ASN P 53 GLN S 87 ASN S 114 ASN V 53 GLN Y 53 GLN Y 87 ASN 1 53 GLN 4 53 GLN 7 158 GLN a 115 HIS d 115 HIS m 53 GLN p 53 GLN p 158 GLN s 53 GLN v 53 GLN y 53 GLN AB 53 GLN AE 53 GLN AH 53 GLN AK 53 GLN AN 53 GLN AN 89 ASN AQ 53 GLN AT 53 GLN AT 101 ASN AW 101 ASN A2 114 ASN A5 87 ASN A8 87 ASN BB 87 ASN BE 53 GLN BE 87 ASN BH 53 GLN BK 53 GLN BK 87 ASN BK 115 HIS BT 115 HIS ** BW 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 90 GLN B2 115 HIS B5 53 GLN B8 53 GLN CB 53 GLN CE 53 GLN CH 53 GLN CK 53 GLN CN 53 GLN CQ 53 GLN CT 53 GLN CW 53 GLN CZ 53 GLN C2 53 GLN DB 87 ASN DB 90 GLN DE 101 ASN DH 87 ASN Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7859 moved from start: 0.6157 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.089 89580 Z= 0.305 Angle : 0.724 9.967 122880 Z= 0.414 Chirality : 0.052 0.286 13260 Planarity : 0.005 0.048 14460 Dihedral : 22.075 153.420 15060 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 6.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 2.68 % Allowed : 9.39 % Favored : 87.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.08), residues: 9420 helix: 0.77 (0.08), residues: 4020 sheet: 0.76 (0.12), residues: 2040 loop : -0.21 (0.11), residues: 3360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRPCE 122 HIS 0.005 0.001 HIS d 146 PHE 0.027 0.002 PHE Y 66 TYR 0.017 0.002 TYR M 64 ARG 0.005 0.001 ARG 4 15 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2415 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 2196 time to evaluate : 7.253 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: A 101 ASN cc_start: 0.7903 (m110) cc_final: 0.7331 (m-40) REVERT: G 93 ASP cc_start: 0.9096 (t0) cc_final: 0.8409 (t0) REVERT: J 93 ASP cc_start: 0.9009 (t0) cc_final: 0.8553 (t70) REVERT: J 96 ASP cc_start: 0.8261 (p0) cc_final: 0.7962 (p0) REVERT: P 93 ASP cc_start: 0.8939 (t0) cc_final: 0.8732 (t70) REVERT: P 96 ASP cc_start: 0.8529 (p0) cc_final: 0.8263 (p0) REVERT: P 101 ASN cc_start: 0.7371 (m110) cc_final: 0.6943 (m-40) REVERT: S 71 ASN cc_start: 0.8292 (p0) cc_final: 0.8052 (p0) REVERT: S 101 ASN cc_start: 0.7491 (m110) cc_final: 0.7215 (m-40) REVERT: Y 32 GLN cc_start: 0.8428 (mp10) cc_final: 0.7858 (mp10) REVERT: 4 27 ILE cc_start: 0.8700 (tp) cc_final: 0.8415 (tp) REVERT: d 45 ILE cc_start: 0.8020 (pt) cc_final: 0.7709 (pt) REVERT: j 93 ASP cc_start: 0.8901 (t0) cc_final: 0.8531 (t70) REVERT: j 150 MET cc_start: 0.8398 (tpt) cc_final: 0.8140 (mmt) REVERT: p 93 ASP cc_start: 0.8791 (t0) cc_final: 0.8492 (t70) REVERT: s 93 ASP cc_start: 0.8734 (t0) cc_final: 0.8200 (t70) REVERT: v 93 ASP cc_start: 0.8627 (t0) cc_final: 0.7986 (t0) REVERT: y 93 ASP cc_start: 0.8671 (t0) cc_final: 0.8395 (t70) REVERT: AB 93 ASP cc_start: 0.8903 (t0) cc_final: 0.8662 (t70) REVERT: AB 114 ASN cc_start: 0.7644 (m-40) cc_final: 0.7407 (m110) REVERT: AE 18 MET cc_start: 0.7660 (tpp) cc_final: 0.6861 (tpp) REVERT: AE 93 ASP cc_start: 0.8846 (t0) cc_final: 0.8360 (t70) REVERT: AE 140 THR cc_start: 0.8612 (m) cc_final: 0.8348 (t) REVERT: AH 93 ASP cc_start: 0.8895 (t0) cc_final: 0.8495 (t70) REVERT: AK 93 ASP cc_start: 0.8850 (t0) cc_final: 0.8547 (t70) REVERT: AK 148 LYS cc_start: 0.8699 (mttp) cc_final: 0.8445 (mtpt) REVERT: AN 96 ASP cc_start: 0.8485 (p0) cc_final: 0.8283 (p0) REVERT: AQ 71 ASN cc_start: 0.8590 (OUTLIER) cc_final: 0.8342 (p0) REVERT: AQ 93 ASP cc_start: 0.8889 (t0) cc_final: 0.8263 (t70) REVERT: AQ 96 ASP cc_start: 0.8505 (p0) cc_final: 0.8290 (p0) REVERT: AT 93 ASP cc_start: 0.9078 (t0) cc_final: 0.8572 (t70) REVERT: AT 101 ASN cc_start: 0.7919 (m110) cc_final: 0.7676 (m-40) REVERT: AW 93 ASP cc_start: 0.9040 (t0) cc_final: 0.8810 (t70) REVERT: AZ 131 PHE cc_start: 0.8053 (m-10) cc_final: 0.7843 (m-80) REVERT: A2 93 ASP cc_start: 0.9062 (t0) cc_final: 0.8505 (t0) REVERT: A2 96 ASP cc_start: 0.8284 (p0) cc_final: 0.8004 (p0) REVERT: A5 96 ASP cc_start: 0.8573 (p0) cc_final: 0.8230 (p0) REVERT: A8 96 ASP cc_start: 0.8492 (p0) cc_final: 0.8119 (p0) REVERT: BB 93 ASP cc_start: 0.8977 (t70) cc_final: 0.8257 (t0) REVERT: BE 121 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7842 (mm-30) REVERT: BN 27 ILE cc_start: 0.8448 (tp) cc_final: 0.8186 (tp) REVERT: BQ 47 LEU cc_start: 0.9178 (OUTLIER) cc_final: 0.8967 (tp) REVERT: BQ 108 ILE cc_start: 0.8240 (OUTLIER) cc_final: 0.7961 (mt) REVERT: BW 62 GLU cc_start: 0.8530 (mt-10) cc_final: 0.8243 (mt-10) REVERT: B2 93 ASP cc_start: 0.8872 (t0) cc_final: 0.8509 (t70) REVERT: B8 93 ASP cc_start: 0.8753 (t0) cc_final: 0.8427 (t70) REVERT: CB 93 ASP cc_start: 0.8759 (t0) cc_final: 0.8113 (t70) REVERT: CE 93 ASP cc_start: 0.8629 (t0) cc_final: 0.8325 (t70) REVERT: CK 93 ASP cc_start: 0.8819 (t0) cc_final: 0.8303 (t70) REVERT: CN 18 MET cc_start: 0.7640 (tpp) cc_final: 0.6945 (tpp) REVERT: CN 93 ASP cc_start: 0.8876 (t0) cc_final: 0.8394 (t70) REVERT: CN 114 ASN cc_start: 0.7891 (m-40) cc_final: 0.7662 (m110) REVERT: CQ 93 ASP cc_start: 0.8930 (t0) cc_final: 0.8372 (t70) REVERT: CT 93 ASP cc_start: 0.8893 (t0) cc_final: 0.8217 (t0) REVERT: CW 93 ASP cc_start: 0.9008 (t0) cc_final: 0.8426 (t0) REVERT: C2 93 ASP cc_start: 0.9036 (t0) cc_final: 0.8704 (t70) REVERT: C8 93 ASP cc_start: 0.9075 (t0) cc_final: 0.8447 (t0) REVERT: DB 93 ASP cc_start: 0.9037 (t0) cc_final: 0.8680 (t70) REVERT: DE 93 ASP cc_start: 0.9029 (t0) cc_final: 0.8305 (t0) REVERT: DH 93 ASP cc_start: 0.8997 (t0) cc_final: 0.8678 (t70) REVERT: DH 96 ASP cc_start: 0.8496 (p0) cc_final: 0.8156 (p0) outliers start: 219 outliers final: 115 residues processed: 2294 average time/residue: 0.7352 time to fit residues: 2951.2755 Evaluate side-chains 1983 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 1865 time to evaluate : 6.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ILE Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 35 PHE Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain G residue 27 ILE Chi-restraints excluded: chain J residue 27 ILE Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 40 SER Chi-restraints excluded: chain P residue 27 ILE Chi-restraints excluded: chain P residue 40 SER Chi-restraints excluded: chain S residue 27 ILE Chi-restraints excluded: chain V residue 40 SER Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain Y residue 27 ILE Chi-restraints excluded: chain Y residue 120 THR Chi-restraints excluded: chain 1 residue 19 ASP Chi-restraints excluded: chain 1 residue 79 VAL Chi-restraints excluded: chain 1 residue 118 CYS Chi-restraints excluded: chain 1 residue 120 THR Chi-restraints excluded: chain 4 residue 118 CYS Chi-restraints excluded: chain 4 residue 120 THR Chi-restraints excluded: chain 7 residue 79 VAL Chi-restraints excluded: chain 7 residue 108 ILE Chi-restraints excluded: chain 7 residue 118 CYS Chi-restraints excluded: chain 7 residue 120 THR Chi-restraints excluded: chain a residue 108 ILE Chi-restraints excluded: chain a residue 118 CYS Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain d residue 118 CYS Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain j residue 120 THR Chi-restraints excluded: chain m residue 118 CYS Chi-restraints excluded: chain m residue 120 THR Chi-restraints excluded: chain p residue 83 SER Chi-restraints excluded: chain p residue 108 ILE Chi-restraints excluded: chain p residue 118 CYS Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain p residue 169 ILE Chi-restraints excluded: chain s residue 120 THR Chi-restraints excluded: chain s residue 169 ILE Chi-restraints excluded: chain v residue 83 SER Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain v residue 169 ILE Chi-restraints excluded: chain y residue 120 THR Chi-restraints excluded: chain y residue 169 ILE Chi-restraints excluded: chain AB residue 120 THR Chi-restraints excluded: chain AB residue 169 ILE Chi-restraints excluded: chain AE residue 63 ILE Chi-restraints excluded: chain AE residue 77 VAL Chi-restraints excluded: chain AE residue 120 THR Chi-restraints excluded: chain AK residue 77 VAL Chi-restraints excluded: chain AN residue 71 ASN Chi-restraints excluded: chain AQ residue 35 PHE Chi-restraints excluded: chain AQ residue 71 ASN Chi-restraints excluded: chain AT residue 169 ILE Chi-restraints excluded: chain AW residue 27 ILE Chi-restraints excluded: chain AW residue 35 PHE Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 100 ASP Chi-restraints excluded: chain AZ residue 27 ILE Chi-restraints excluded: chain A2 residue 27 ILE Chi-restraints excluded: chain A5 residue 27 ILE Chi-restraints excluded: chain A5 residue 40 SER Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 SER Chi-restraints excluded: chain BE residue 27 ILE Chi-restraints excluded: chain BE residue 40 SER Chi-restraints excluded: chain BE residue 48 LEU Chi-restraints excluded: chain BE residue 120 THR Chi-restraints excluded: chain BH residue 40 SER Chi-restraints excluded: chain BH residue 60 THR Chi-restraints excluded: chain BH residue 120 THR Chi-restraints excluded: chain BK residue 79 VAL Chi-restraints excluded: chain BK residue 120 THR Chi-restraints excluded: chain BN residue 108 ILE Chi-restraints excluded: chain BN residue 118 CYS Chi-restraints excluded: chain BN residue 120 THR Chi-restraints excluded: chain BQ residue 47 LEU Chi-restraints excluded: chain BQ residue 108 ILE Chi-restraints excluded: chain BQ residue 118 CYS Chi-restraints excluded: chain BQ residue 120 THR Chi-restraints excluded: chain BT residue 108 ILE Chi-restraints excluded: chain BT residue 118 CYS Chi-restraints excluded: chain BT residue 120 THR Chi-restraints excluded: chain BW residue 118 CYS Chi-restraints excluded: chain BW residue 120 THR Chi-restraints excluded: chain BZ residue 118 CYS Chi-restraints excluded: chain BZ residue 120 THR Chi-restraints excluded: chain B2 residue 120 THR Chi-restraints excluded: chain B5 residue 120 THR Chi-restraints excluded: chain B8 residue 83 SER Chi-restraints excluded: chain B8 residue 118 CYS Chi-restraints excluded: chain B8 residue 120 THR Chi-restraints excluded: chain B8 residue 169 ILE Chi-restraints excluded: chain CB residue 83 SER Chi-restraints excluded: chain CB residue 120 THR Chi-restraints excluded: chain CE residue 83 SER Chi-restraints excluded: chain CE residue 120 THR Chi-restraints excluded: chain CE residue 169 ILE Chi-restraints excluded: chain CH residue 83 SER Chi-restraints excluded: chain CH residue 120 THR Chi-restraints excluded: chain CH residue 169 ILE Chi-restraints excluded: chain CK residue 120 THR Chi-restraints excluded: chain CK residue 169 ILE Chi-restraints excluded: chain CN residue 120 THR Chi-restraints excluded: chain CZ residue 71 ASN Chi-restraints excluded: chain CZ residue 169 ILE Chi-restraints excluded: chain C2 residue 71 ASN Chi-restraints excluded: chain C5 residue 27 ILE Chi-restraints excluded: chain C5 residue 71 ASN Chi-restraints excluded: chain C8 residue 27 ILE Chi-restraints excluded: chain DB residue 16 VAL Chi-restraints excluded: chain DB residue 27 ILE Chi-restraints excluded: chain DE residue 16 VAL Chi-restraints excluded: chain DE residue 27 ILE Chi-restraints excluded: chain DH residue 27 ILE Chi-restraints excluded: chain DH residue 40 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 484 optimal weight: 1.9990 chunk 270 optimal weight: 0.8980 chunk 725 optimal weight: 0.4980 chunk 593 optimal weight: 6.9990 chunk 240 optimal weight: 20.0000 chunk 873 optimal weight: 5.9990 chunk 943 optimal weight: 7.9990 chunk 777 optimal weight: 3.9990 chunk 866 optimal weight: 9.9990 chunk 297 optimal weight: 5.9990 chunk 700 optimal weight: 4.9990 overall best weight: 2.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 87 ASN D 90 GLN D 101 ASN J 87 ASN M 87 ASN M 101 ASN P 53 GLN S 87 ASN V 53 GLN Y 53 GLN Y 87 ASN Y 101 ASN Y 114 ASN 1 52 ASN 1 53 GLN 4 52 ASN s 101 ASN v 101 ASN AB 53 GLN AH 53 GLN AN 53 GLN AN 114 ASN AQ 53 GLN AQ 90 GLN AT 53 GLN AT 101 ASN A5 87 ASN A8 87 ASN BB 87 ASN BE 53 GLN BE 87 ASN BE 91 GLN BH 53 GLN BK 53 GLN BK 87 ASN ** BN 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BW 53 GLN B8 52 ASN B8 53 GLN CB 114 ASN CH 53 GLN CK 52 ASN CK 53 GLN CQ 53 GLN CT 53 GLN CT 114 ASN CW 53 GLN CZ 52 ASN CZ 53 GLN C2 53 GLN C5 90 GLN DB 87 ASN DH 87 ASN DH 90 GLN Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8065 moved from start: 0.7306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 89580 Z= 0.220 Angle : 0.605 6.147 122880 Z= 0.344 Chirality : 0.045 0.216 13260 Planarity : 0.005 0.052 14460 Dihedral : 21.435 160.223 15060 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.33 % Favored : 98.67 % Rotamer: Outliers : 2.62 % Allowed : 12.54 % Favored : 84.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.09), residues: 9420 helix: 1.58 (0.08), residues: 4020 sheet: 0.39 (0.11), residues: 2100 loop : -0.26 (0.11), residues: 3300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRPCE 122 HIS 0.006 0.002 HIS A 146 PHE 0.017 0.002 PHE G 131 TYR 0.018 0.002 TYRA5 64 ARG 0.006 0.001 ARG m 127 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2339 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 2125 time to evaluate : 6.849 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: G 35 PHE cc_start: 0.8506 (OUTLIER) cc_final: 0.8131 (m-80) REVERT: J 93 ASP cc_start: 0.9045 (t0) cc_final: 0.8712 (t70) REVERT: M 93 ASP cc_start: 0.9011 (t70) cc_final: 0.8313 (t0) REVERT: M 101 ASN cc_start: 0.8094 (m110) cc_final: 0.7876 (m-40) REVERT: M 121 GLU cc_start: 0.8192 (mm-30) cc_final: 0.7986 (mm-30) REVERT: P 96 ASP cc_start: 0.8549 (p0) cc_final: 0.8205 (p0) REVERT: P 101 ASN cc_start: 0.7556 (m110) cc_final: 0.7045 (m-40) REVERT: S 35 PHE cc_start: 0.8382 (OUTLIER) cc_final: 0.8150 (m-80) REVERT: S 48 LEU cc_start: 0.9373 (OUTLIER) cc_final: 0.8980 (mm) REVERT: S 101 ASN cc_start: 0.7749 (m110) cc_final: 0.7156 (m-40) REVERT: Y 32 GLN cc_start: 0.8378 (OUTLIER) cc_final: 0.7789 (mp10) REVERT: Y 62 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8363 (mt-10) REVERT: Y 96 ASP cc_start: 0.8303 (p0) cc_final: 0.8074 (p0) REVERT: Y 101 ASN cc_start: 0.7151 (m110) cc_final: 0.6885 (m-40) REVERT: 4 32 GLN cc_start: 0.8379 (OUTLIER) cc_final: 0.7924 (mp10) REVERT: 4 96 ASP cc_start: 0.8191 (p0) cc_final: 0.7827 (p0) REVERT: 4 114 ASN cc_start: 0.7988 (m-40) cc_final: 0.7659 (m110) REVERT: 7 27 ILE cc_start: 0.8352 (tp) cc_final: 0.8102 (tp) REVERT: 7 93 ASP cc_start: 0.8882 (t0) cc_final: 0.8199 (t0) REVERT: a 123 MET cc_start: 0.8063 (ttm) cc_final: 0.7844 (ttm) REVERT: d 93 ASP cc_start: 0.8992 (t0) cc_final: 0.8269 (t0) REVERT: g 27 ILE cc_start: 0.8240 (tp) cc_final: 0.7931 (tp) REVERT: g 93 ASP cc_start: 0.9040 (t0) cc_final: 0.8805 (t70) REVERT: g 114 ASN cc_start: 0.8114 (m-40) cc_final: 0.7871 (m110) REVERT: j 93 ASP cc_start: 0.8989 (t0) cc_final: 0.8355 (t70) REVERT: m 27 ILE cc_start: 0.7912 (tp) cc_final: 0.7667 (tp) REVERT: p 93 ASP cc_start: 0.8940 (t0) cc_final: 0.8208 (t0) REVERT: p 108 ILE cc_start: 0.8245 (OUTLIER) cc_final: 0.7925 (mt) REVERT: s 93 ASP cc_start: 0.8816 (t0) cc_final: 0.8431 (t70) REVERT: y 27 ILE cc_start: 0.7679 (tp) cc_final: 0.7396 (tp) REVERT: AB 93 ASP cc_start: 0.9007 (t0) cc_final: 0.8791 (t70) REVERT: AH 93 ASP cc_start: 0.8993 (t0) cc_final: 0.8606 (t70) REVERT: AK 27 ILE cc_start: 0.7765 (tp) cc_final: 0.7418 (tp) REVERT: AK 93 ASP cc_start: 0.8958 (t0) cc_final: 0.8691 (t70) REVERT: AK 148 LYS cc_start: 0.8999 (mttp) cc_final: 0.8739 (mtpt) REVERT: AN 93 ASP cc_start: 0.8981 (t70) cc_final: 0.8563 (t70) REVERT: AN 121 GLU cc_start: 0.8033 (mm-30) cc_final: 0.7700 (mm-30) REVERT: AQ 27 ILE cc_start: 0.8116 (tp) cc_final: 0.7814 (tp) REVERT: AQ 93 ASP cc_start: 0.8955 (t0) cc_final: 0.8484 (t70) REVERT: AT 93 ASP cc_start: 0.9042 (t0) cc_final: 0.8640 (t70) REVERT: AT 121 GLU cc_start: 0.8046 (mm-30) cc_final: 0.7837 (mm-30) REVERT: AW 25 GLU cc_start: 0.6195 (mp0) cc_final: 0.5912 (mp0) REVERT: AW 93 ASP cc_start: 0.9071 (t0) cc_final: 0.8508 (t0) REVERT: AZ 35 PHE cc_start: 0.8384 (OUTLIER) cc_final: 0.8070 (m-80) REVERT: AZ 93 ASP cc_start: 0.9005 (t70) cc_final: 0.8515 (t0) REVERT: AZ 131 PHE cc_start: 0.7984 (m-10) cc_final: 0.7747 (m-80) REVERT: A2 93 ASP cc_start: 0.9074 (t0) cc_final: 0.8510 (t70) REVERT: A2 100 ASP cc_start: 0.7394 (p0) cc_final: 0.7154 (p0) REVERT: A2 101 ASN cc_start: 0.7678 (m-40) cc_final: 0.7466 (m-40) REVERT: A5 96 ASP cc_start: 0.8420 (p0) cc_final: 0.8145 (p0) REVERT: A8 35 PHE cc_start: 0.8424 (OUTLIER) cc_final: 0.8018 (m-80) REVERT: A8 93 ASP cc_start: 0.8914 (t70) cc_final: 0.8435 (t0) REVERT: A8 96 ASP cc_start: 0.8425 (p0) cc_final: 0.8111 (p0) REVERT: BE 93 ASP cc_start: 0.9025 (t70) cc_final: 0.8765 (t70) REVERT: BE 169 ILE cc_start: 0.7382 (mp) cc_final: 0.7166 (mt) REVERT: BK 19 ASP cc_start: 0.6742 (m-30) cc_final: 0.6484 (m-30) REVERT: BK 96 ASP cc_start: 0.8229 (p0) cc_final: 0.7996 (p0) REVERT: BN 27 ILE cc_start: 0.8480 (tp) cc_final: 0.8118 (tp) REVERT: BT 14 GLU cc_start: 0.6750 (mt-10) cc_final: 0.6214 (mt-10) REVERT: BW 14 GLU cc_start: 0.6663 (mt-10) cc_final: 0.6375 (mt-10) REVERT: BW 93 ASP cc_start: 0.9007 (t0) cc_final: 0.8732 (t70) REVERT: BW 123 MET cc_start: 0.8113 (ttm) cc_final: 0.7845 (ttm) REVERT: BZ 93 ASP cc_start: 0.8998 (t0) cc_final: 0.8552 (t70) REVERT: B2 93 ASP cc_start: 0.8975 (t0) cc_final: 0.8664 (t70) REVERT: B5 27 ILE cc_start: 0.7656 (tp) cc_final: 0.7390 (tp) REVERT: B5 93 ASP cc_start: 0.8889 (t70) cc_final: 0.8531 (t70) REVERT: B5 114 ASN cc_start: 0.8111 (m-40) cc_final: 0.7887 (m110) REVERT: B8 93 ASP cc_start: 0.8960 (t0) cc_final: 0.8596 (t70) REVERT: CB 93 ASP cc_start: 0.8931 (t0) cc_final: 0.8472 (t70) REVERT: CE 93 ASP cc_start: 0.8831 (t0) cc_final: 0.8344 (t70) REVERT: CK 62 GLU cc_start: 0.8449 (mt-10) cc_final: 0.8240 (mt-10) REVERT: CK 93 ASP cc_start: 0.8950 (t0) cc_final: 0.8745 (t70) REVERT: CN 114 ASN cc_start: 0.8170 (m-40) cc_final: 0.7950 (m110) REVERT: CQ 27 ILE cc_start: 0.7663 (tp) cc_final: 0.7394 (tp) REVERT: CQ 93 ASP cc_start: 0.8996 (t0) cc_final: 0.8462 (t70) REVERT: CT 93 ASP cc_start: 0.8940 (t0) cc_final: 0.8253 (t0) REVERT: CW 93 ASP cc_start: 0.9041 (t0) cc_final: 0.8457 (t0) REVERT: CW 96 ASP cc_start: 0.8446 (p0) cc_final: 0.8209 (p0) REVERT: CZ 27 ILE cc_start: 0.8296 (tp) cc_final: 0.8046 (tp) REVERT: CZ 35 PHE cc_start: 0.8452 (OUTLIER) cc_final: 0.8211 (m-80) REVERT: CZ 100 ASP cc_start: 0.7452 (p0) cc_final: 0.7230 (p0) REVERT: C2 52 ASN cc_start: 0.8965 (t0) cc_final: 0.8744 (t0) REVERT: C2 93 ASP cc_start: 0.9079 (t0) cc_final: 0.8775 (t70) REVERT: C5 35 PHE cc_start: 0.8437 (OUTLIER) cc_final: 0.8145 (m-80) REVERT: C8 35 PHE cc_start: 0.8571 (OUTLIER) cc_final: 0.8042 (m-80) REVERT: C8 93 ASP cc_start: 0.9100 (t0) cc_final: 0.8521 (t0) REVERT: DH 93 ASP cc_start: 0.9057 (t0) cc_final: 0.8753 (t70) REVERT: DH 96 ASP cc_start: 0.8384 (p0) cc_final: 0.7986 (p0) outliers start: 214 outliers final: 115 residues processed: 2237 average time/residue: 0.7772 time to fit residues: 3064.6714 Evaluate side-chains 1975 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 1849 time to evaluate : 6.753 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ILE Chi-restraints excluded: chain A residue 35 PHE Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 71 ASN Chi-restraints excluded: chain G residue 27 ILE Chi-restraints excluded: chain G residue 35 PHE Chi-restraints excluded: chain J residue 27 ILE Chi-restraints excluded: chain J residue 35 PHE Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 35 PHE Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain P residue 19 ASP Chi-restraints excluded: chain P residue 27 ILE Chi-restraints excluded: chain P residue 40 SER Chi-restraints excluded: chain S residue 27 ILE Chi-restraints excluded: chain S residue 35 PHE Chi-restraints excluded: chain S residue 40 SER Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain V residue 40 SER Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain Y residue 27 ILE Chi-restraints excluded: chain Y residue 32 GLN Chi-restraints excluded: chain Y residue 120 THR Chi-restraints excluded: chain 1 residue 120 THR Chi-restraints excluded: chain 4 residue 32 GLN Chi-restraints excluded: chain 4 residue 120 THR Chi-restraints excluded: chain 7 residue 108 ILE Chi-restraints excluded: chain 7 residue 120 THR Chi-restraints excluded: chain a residue 108 ILE Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain j residue 120 THR Chi-restraints excluded: chain m residue 120 THR Chi-restraints excluded: chain p residue 35 PHE Chi-restraints excluded: chain p residue 108 ILE Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain s residue 101 ASN Chi-restraints excluded: chain s residue 120 THR Chi-restraints excluded: chain v residue 101 ASN Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain y residue 35 PHE Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 120 THR Chi-restraints excluded: chain AB residue 120 THR Chi-restraints excluded: chain AE residue 63 ILE Chi-restraints excluded: chain AE residue 101 ASN Chi-restraints excluded: chain AE residue 120 THR Chi-restraints excluded: chain AH residue 35 PHE Chi-restraints excluded: chain AK residue 169 ILE Chi-restraints excluded: chain AQ residue 35 PHE Chi-restraints excluded: chain AQ residue 41 ASP Chi-restraints excluded: chain AQ residue 100 ASP Chi-restraints excluded: chain AT residue 100 ASP Chi-restraints excluded: chain AW residue 16 VAL Chi-restraints excluded: chain AW residue 27 ILE Chi-restraints excluded: chain AW residue 35 PHE Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 100 ASP Chi-restraints excluded: chain AZ residue 27 ILE Chi-restraints excluded: chain AZ residue 35 PHE Chi-restraints excluded: chain AZ residue 124 ASP Chi-restraints excluded: chain A2 residue 16 VAL Chi-restraints excluded: chain A2 residue 19 ASP Chi-restraints excluded: chain A2 residue 27 ILE Chi-restraints excluded: chain A2 residue 35 PHE Chi-restraints excluded: chain A2 residue 124 ASP Chi-restraints excluded: chain A5 residue 27 ILE Chi-restraints excluded: chain A5 residue 35 PHE Chi-restraints excluded: chain A8 residue 27 ILE Chi-restraints excluded: chain A8 residue 35 PHE Chi-restraints excluded: chain A8 residue 124 ASP Chi-restraints excluded: chain BB residue 11 LYS Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 SER Chi-restraints excluded: chain BE residue 27 ILE Chi-restraints excluded: chain BE residue 120 THR Chi-restraints excluded: chain BH residue 40 SER Chi-restraints excluded: chain BH residue 120 THR Chi-restraints excluded: chain BK residue 79 VAL Chi-restraints excluded: chain BK residue 101 ASN Chi-restraints excluded: chain BK residue 118 CYS Chi-restraints excluded: chain BK residue 120 THR Chi-restraints excluded: chain BN residue 108 ILE Chi-restraints excluded: chain BN residue 120 THR Chi-restraints excluded: chain BQ residue 79 VAL Chi-restraints excluded: chain BQ residue 96 ASP Chi-restraints excluded: chain BQ residue 120 THR Chi-restraints excluded: chain BT residue 120 THR Chi-restraints excluded: chain BW residue 120 THR Chi-restraints excluded: chain BZ residue 120 THR Chi-restraints excluded: chain B2 residue 108 ILE Chi-restraints excluded: chain B2 residue 120 THR Chi-restraints excluded: chain B5 residue 120 THR Chi-restraints excluded: chain B8 residue 118 CYS Chi-restraints excluded: chain B8 residue 120 THR Chi-restraints excluded: chain CB residue 35 PHE Chi-restraints excluded: chain CB residue 118 CYS Chi-restraints excluded: chain CB residue 120 THR Chi-restraints excluded: chain CE residue 35 PHE Chi-restraints excluded: chain CE residue 120 THR Chi-restraints excluded: chain CH residue 35 PHE Chi-restraints excluded: chain CH residue 120 THR Chi-restraints excluded: chain CK residue 35 PHE Chi-restraints excluded: chain CK residue 120 THR Chi-restraints excluded: chain CN residue 120 THR Chi-restraints excluded: chain CQ residue 35 PHE Chi-restraints excluded: chain CT residue 102 GLU Chi-restraints excluded: chain CZ residue 35 PHE Chi-restraints excluded: chain CZ residue 71 ASN Chi-restraints excluded: chain C2 residue 16 VAL Chi-restraints excluded: chain C2 residue 27 ILE Chi-restraints excluded: chain C2 residue 71 ASN Chi-restraints excluded: chain C5 residue 19 ASP Chi-restraints excluded: chain C5 residue 27 ILE Chi-restraints excluded: chain C5 residue 35 PHE Chi-restraints excluded: chain C5 residue 71 ASN Chi-restraints excluded: chain C8 residue 27 ILE Chi-restraints excluded: chain C8 residue 35 PHE Chi-restraints excluded: chain DB residue 27 ILE Chi-restraints excluded: chain DB residue 169 ILE Chi-restraints excluded: chain DE residue 27 ILE Chi-restraints excluded: chain DE residue 35 PHE Chi-restraints excluded: chain DH residue 27 ILE Chi-restraints excluded: chain DH residue 40 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 862 optimal weight: 10.0000 chunk 656 optimal weight: 8.9990 chunk 453 optimal weight: 7.9990 chunk 96 optimal weight: 30.0000 chunk 416 optimal weight: 30.0000 chunk 586 optimal weight: 10.0000 chunk 876 optimal weight: 7.9990 chunk 927 optimal weight: 4.9990 chunk 457 optimal weight: 3.9990 chunk 830 optimal weight: 9.9990 chunk 250 optimal weight: 9.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 91 GLN A 101 ASN D 90 GLN G 101 ASN 1 146 HIS 4 53 GLN 4 115 HIS 7 115 HIS a 101 ASN d 101 ASN j 101 ASN m 53 GLN m 101 ASN p 53 GLN p 146 HIS s 53 GLN s 146 HIS v 53 GLN v 146 HIS y 53 GLN y 114 ASN AE 53 GLN AE 114 ASN AE 146 HIS AK 53 GLN AQ 90 GLN AT 114 ASN AW 101 ASN A5 101 ASN BK 52 ASN BN 115 HIS BQ 115 HIS BW 115 HIS B2 114 ASN B5 53 GLN B8 114 ASN B8 146 HIS CB 53 GLN CB 114 ASN CB 146 HIS CE 53 GLN CE 114 ASN CH 146 HIS CN 53 GLN DE 91 GLN DH 90 GLN DH 91 GLN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8258 moved from start: 0.8336 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.064 89580 Z= 0.439 Angle : 0.687 7.144 122880 Z= 0.386 Chirality : 0.051 0.228 13260 Planarity : 0.006 0.056 14460 Dihedral : 21.220 175.169 15060 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 6.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 3.27 % Allowed : 15.61 % Favored : 81.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.09), residues: 9420 helix: 1.39 (0.08), residues: 3960 sheet: -0.05 (0.11), residues: 2100 loop : -0.70 (0.10), residues: 3360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRPCE 122 HIS 0.008 0.002 HISCH 146 PHE 0.022 0.002 PHE v 66 TYR 0.027 0.003 TYRCK 109 ARG 0.006 0.001 ARGA5 31 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2188 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1921 time to evaluate : 7.040 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 35 PHE cc_start: 0.8585 (OUTLIER) cc_final: 0.8076 (m-80) REVERT: M 121 GLU cc_start: 0.8236 (mm-30) cc_final: 0.8007 (mm-30) REVERT: P 96 ASP cc_start: 0.8764 (p0) cc_final: 0.8240 (p0) REVERT: S 35 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.8224 (m-80) REVERT: S 48 LEU cc_start: 0.9362 (OUTLIER) cc_final: 0.9041 (mm) REVERT: S 96 ASP cc_start: 0.8712 (p0) cc_final: 0.8453 (p0) REVERT: Y 32 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.7954 (mp10) REVERT: Y 35 PHE cc_start: 0.8643 (OUTLIER) cc_final: 0.8075 (m-80) REVERT: 1 32 GLN cc_start: 0.8408 (OUTLIER) cc_final: 0.7463 (mp10) REVERT: 4 32 GLN cc_start: 0.8397 (mp10) cc_final: 0.8108 (mp10) REVERT: 4 35 PHE cc_start: 0.8640 (OUTLIER) cc_final: 0.8022 (m-80) REVERT: 7 93 ASP cc_start: 0.9133 (t0) cc_final: 0.8743 (t70) REVERT: a 32 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.7948 (mp10) REVERT: a 35 PHE cc_start: 0.8656 (OUTLIER) cc_final: 0.8241 (m-80) REVERT: a 93 ASP cc_start: 0.9065 (t0) cc_final: 0.8554 (t0) REVERT: d 93 ASP cc_start: 0.9129 (t0) cc_final: 0.8574 (t0) REVERT: g 35 PHE cc_start: 0.8665 (OUTLIER) cc_final: 0.8248 (m-80) REVERT: j 93 ASP cc_start: 0.9136 (t0) cc_final: 0.8525 (t70) REVERT: m 35 PHE cc_start: 0.8692 (OUTLIER) cc_final: 0.8434 (m-80) REVERT: p 93 ASP cc_start: 0.9140 (t0) cc_final: 0.8418 (t0) REVERT: p 101 ASN cc_start: 0.8075 (t0) cc_final: 0.7782 (m-40) REVERT: s 93 ASP cc_start: 0.9060 (t0) cc_final: 0.8589 (t0) REVERT: v 93 ASP cc_start: 0.8978 (t70) cc_final: 0.8610 (t0) REVERT: y 27 ILE cc_start: 0.8561 (tp) cc_final: 0.8335 (tp) REVERT: AB 93 ASP cc_start: 0.9131 (t0) cc_final: 0.8630 (t0) REVERT: AE 27 ILE cc_start: 0.8445 (tp) cc_final: 0.8215 (tp) REVERT: AE 93 ASP cc_start: 0.9058 (t70) cc_final: 0.8686 (t70) REVERT: AH 27 ILE cc_start: 0.8599 (tp) cc_final: 0.8328 (tp) REVERT: AH 35 PHE cc_start: 0.8590 (OUTLIER) cc_final: 0.7856 (m-80) REVERT: AH 93 ASP cc_start: 0.9108 (t0) cc_final: 0.8467 (t0) REVERT: AK 27 ILE cc_start: 0.8547 (tp) cc_final: 0.8256 (tp) REVERT: AK 93 ASP cc_start: 0.9081 (t0) cc_final: 0.8868 (t70) REVERT: AK 96 ASP cc_start: 0.8500 (p0) cc_final: 0.8299 (p0) REVERT: AK 148 LYS cc_start: 0.9159 (mttp) cc_final: 0.8944 (mtpt) REVERT: AN 52 ASN cc_start: 0.9179 (t0) cc_final: 0.8952 (t0) REVERT: AN 93 ASP cc_start: 0.9085 (t70) cc_final: 0.8737 (t70) REVERT: AN 121 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7940 (mm-30) REVERT: AQ 18 MET cc_start: 0.7917 (OUTLIER) cc_final: 0.7710 (tpp) REVERT: AQ 27 ILE cc_start: 0.8717 (OUTLIER) cc_final: 0.8389 (tp) REVERT: AQ 93 ASP cc_start: 0.9108 (t0) cc_final: 0.8701 (t70) REVERT: AT 93 ASP cc_start: 0.9140 (t0) cc_final: 0.8730 (t70) REVERT: AW 18 MET cc_start: 0.7670 (ttm) cc_final: 0.7419 (ttm) REVERT: AZ 35 PHE cc_start: 0.8560 (OUTLIER) cc_final: 0.8025 (m-80) REVERT: A2 93 ASP cc_start: 0.9120 (t0) cc_final: 0.8576 (t70) REVERT: A5 93 ASP cc_start: 0.9095 (t0) cc_final: 0.8496 (t0) REVERT: A5 96 ASP cc_start: 0.8742 (p0) cc_final: 0.8368 (p0) REVERT: A8 35 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8185 (m-80) REVERT: A8 96 ASP cc_start: 0.8726 (p0) cc_final: 0.8413 (p0) REVERT: BB 93 ASP cc_start: 0.9013 (t70) cc_final: 0.8305 (t0) REVERT: BE 93 ASP cc_start: 0.9139 (t70) cc_final: 0.8926 (t70) REVERT: BE 169 ILE cc_start: 0.7432 (mp) cc_final: 0.7201 (mt) REVERT: BK 35 PHE cc_start: 0.8587 (OUTLIER) cc_final: 0.8385 (m-80) REVERT: BK 96 ASP cc_start: 0.8467 (p0) cc_final: 0.8266 (p0) REVERT: BN 27 ILE cc_start: 0.8736 (tp) cc_final: 0.8337 (tp) REVERT: BN 93 ASP cc_start: 0.9084 (t70) cc_final: 0.8551 (t0) REVERT: BQ 84 ARG cc_start: 0.8640 (ttm-80) cc_final: 0.8424 (ttt180) REVERT: BT 35 PHE cc_start: 0.8667 (OUTLIER) cc_final: 0.8460 (m-80) REVERT: BW 93 ASP cc_start: 0.9133 (t0) cc_final: 0.8816 (t70) REVERT: BZ 93 ASP cc_start: 0.9092 (t0) cc_final: 0.8660 (t70) REVERT: B2 93 ASP cc_start: 0.9122 (t0) cc_final: 0.8723 (t70) REVERT: B5 35 PHE cc_start: 0.8719 (OUTLIER) cc_final: 0.7747 (m-80) REVERT: B8 93 ASP cc_start: 0.9052 (t0) cc_final: 0.8456 (t0) REVERT: CB 27 ILE cc_start: 0.8541 (tp) cc_final: 0.8295 (tp) REVERT: CB 35 PHE cc_start: 0.8641 (OUTLIER) cc_final: 0.8242 (m-80) REVERT: CE 93 ASP cc_start: 0.9025 (t0) cc_final: 0.8451 (t70) REVERT: CK 93 ASP cc_start: 0.9141 (t0) cc_final: 0.8545 (t0) REVERT: CN 27 ILE cc_start: 0.8479 (tp) cc_final: 0.8110 (tp) REVERT: CN 93 ASP cc_start: 0.9064 (t70) cc_final: 0.8646 (t70) REVERT: CQ 27 ILE cc_start: 0.8566 (tp) cc_final: 0.8230 (tp) REVERT: CQ 93 ASP cc_start: 0.9127 (t0) cc_final: 0.8674 (t70) REVERT: CT 18 MET cc_start: 0.7629 (tpp) cc_final: 0.7369 (tpp) REVERT: CT 27 ILE cc_start: 0.8601 (tp) cc_final: 0.8355 (tp) REVERT: CW 93 ASP cc_start: 0.9046 (t0) cc_final: 0.8454 (t0) REVERT: CZ 27 ILE cc_start: 0.8819 (OUTLIER) cc_final: 0.8563 (tp) REVERT: CZ 93 ASP cc_start: 0.9005 (t70) cc_final: 0.8541 (t0) REVERT: C2 93 ASP cc_start: 0.9134 (t0) cc_final: 0.8890 (t70) REVERT: C5 35 PHE cc_start: 0.8552 (OUTLIER) cc_final: 0.8347 (m-80) REVERT: C8 35 PHE cc_start: 0.8635 (OUTLIER) cc_final: 0.7969 (m-80) outliers start: 267 outliers final: 171 residues processed: 2088 average time/residue: 0.7520 time to fit residues: 2742.9086 Evaluate side-chains 2048 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 1854 time to evaluate : 8.288 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ILE Chi-restraints excluded: chain A residue 35 PHE Chi-restraints excluded: chain D residue 16 VAL Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 71 ASN Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 27 ILE Chi-restraints excluded: chain G residue 35 PHE Chi-restraints excluded: chain J residue 27 ILE Chi-restraints excluded: chain J residue 35 PHE Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain J residue 169 ILE Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 35 PHE Chi-restraints excluded: chain M residue 40 SER Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain P residue 19 ASP Chi-restraints excluded: chain P residue 27 ILE Chi-restraints excluded: chain P residue 40 SER Chi-restraints excluded: chain S residue 27 ILE Chi-restraints excluded: chain S residue 35 PHE Chi-restraints excluded: chain S residue 40 SER Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 139 ILE Chi-restraints excluded: chain V residue 7 THR Chi-restraints excluded: chain V residue 35 PHE Chi-restraints excluded: chain V residue 40 SER Chi-restraints excluded: chain V residue 71 ASN Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain Y residue 27 ILE Chi-restraints excluded: chain Y residue 32 GLN Chi-restraints excluded: chain Y residue 35 PHE Chi-restraints excluded: chain Y residue 120 THR Chi-restraints excluded: chain 1 residue 32 GLN Chi-restraints excluded: chain 1 residue 35 PHE Chi-restraints excluded: chain 1 residue 79 VAL Chi-restraints excluded: chain 1 residue 120 THR Chi-restraints excluded: chain 1 residue 169 ILE Chi-restraints excluded: chain 4 residue 35 PHE Chi-restraints excluded: chain 4 residue 80 ASP Chi-restraints excluded: chain 4 residue 120 THR Chi-restraints excluded: chain 7 residue 35 PHE Chi-restraints excluded: chain 7 residue 61 LYS Chi-restraints excluded: chain 7 residue 79 VAL Chi-restraints excluded: chain 7 residue 108 ILE Chi-restraints excluded: chain 7 residue 120 THR Chi-restraints excluded: chain a residue 32 GLN Chi-restraints excluded: chain a residue 35 PHE Chi-restraints excluded: chain a residue 108 ILE Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 35 PHE Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain j residue 35 PHE Chi-restraints excluded: chain j residue 101 ASN Chi-restraints excluded: chain j residue 120 THR Chi-restraints excluded: chain m residue 35 PHE Chi-restraints excluded: chain m residue 120 THR Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain s residue 35 PHE Chi-restraints excluded: chain s residue 108 ILE Chi-restraints excluded: chain s residue 120 THR Chi-restraints excluded: chain s residue 124 ASP Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain y residue 35 PHE Chi-restraints excluded: chain y residue 48 LEU Chi-restraints excluded: chain y residue 89 ASN Chi-restraints excluded: chain y residue 120 THR Chi-restraints excluded: chain AB residue 120 THR Chi-restraints excluded: chain AE residue 63 ILE Chi-restraints excluded: chain AE residue 120 THR Chi-restraints excluded: chain AH residue 35 PHE Chi-restraints excluded: chain AK residue 35 PHE Chi-restraints excluded: chain AK residue 169 ILE Chi-restraints excluded: chain AN residue 27 ILE Chi-restraints excluded: chain AN residue 139 ILE Chi-restraints excluded: chain AQ residue 18 MET Chi-restraints excluded: chain AQ residue 27 ILE Chi-restraints excluded: chain AQ residue 100 ASP Chi-restraints excluded: chain AQ residue 102 GLU Chi-restraints excluded: chain AT residue 27 ILE Chi-restraints excluded: chain AW residue 16 VAL Chi-restraints excluded: chain AW residue 27 ILE Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 124 ASP Chi-restraints excluded: chain AZ residue 16 VAL Chi-restraints excluded: chain AZ residue 27 ILE Chi-restraints excluded: chain AZ residue 35 PHE Chi-restraints excluded: chain AZ residue 124 ASP Chi-restraints excluded: chain A2 residue 16 VAL Chi-restraints excluded: chain A2 residue 19 ASP Chi-restraints excluded: chain A2 residue 27 ILE Chi-restraints excluded: chain A2 residue 35 PHE Chi-restraints excluded: chain A2 residue 96 ASP Chi-restraints excluded: chain A2 residue 124 ASP Chi-restraints excluded: chain A5 residue 27 ILE Chi-restraints excluded: chain A5 residue 35 PHE Chi-restraints excluded: chain A5 residue 40 SER Chi-restraints excluded: chain A5 residue 124 ASP Chi-restraints excluded: chain A8 residue 27 ILE Chi-restraints excluded: chain A8 residue 35 PHE Chi-restraints excluded: chain A8 residue 124 ASP Chi-restraints excluded: chain BB residue 19 ASP Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 SER Chi-restraints excluded: chain BB residue 79 VAL Chi-restraints excluded: chain BE residue 27 ILE Chi-restraints excluded: chain BE residue 40 SER Chi-restraints excluded: chain BE residue 120 THR Chi-restraints excluded: chain BH residue 35 PHE Chi-restraints excluded: chain BH residue 40 SER Chi-restraints excluded: chain BH residue 60 THR Chi-restraints excluded: chain BH residue 120 THR Chi-restraints excluded: chain BK residue 35 PHE Chi-restraints excluded: chain BK residue 79 VAL Chi-restraints excluded: chain BK residue 80 ASP Chi-restraints excluded: chain BK residue 120 THR Chi-restraints excluded: chain BK residue 124 ASP Chi-restraints excluded: chain BN residue 35 PHE Chi-restraints excluded: chain BN residue 79 VAL Chi-restraints excluded: chain BN residue 80 ASP Chi-restraints excluded: chain BN residue 108 ILE Chi-restraints excluded: chain BN residue 120 THR Chi-restraints excluded: chain BQ residue 79 VAL Chi-restraints excluded: chain BQ residue 80 ASP Chi-restraints excluded: chain BQ residue 96 ASP Chi-restraints excluded: chain BQ residue 108 ILE Chi-restraints excluded: chain BQ residue 120 THR Chi-restraints excluded: chain BQ residue 124 ASP Chi-restraints excluded: chain BT residue 35 PHE Chi-restraints excluded: chain BT residue 108 ILE Chi-restraints excluded: chain BT residue 118 CYS Chi-restraints excluded: chain BT residue 120 THR Chi-restraints excluded: chain BW residue 35 PHE Chi-restraints excluded: chain BW residue 120 THR Chi-restraints excluded: chain BW residue 169 ILE Chi-restraints excluded: chain BZ residue 35 PHE Chi-restraints excluded: chain BZ residue 120 THR Chi-restraints excluded: chain B2 residue 35 PHE Chi-restraints excluded: chain B2 residue 108 ILE Chi-restraints excluded: chain B2 residue 120 THR Chi-restraints excluded: chain B5 residue 35 PHE Chi-restraints excluded: chain B5 residue 80 ASP Chi-restraints excluded: chain B5 residue 120 THR Chi-restraints excluded: chain B8 residue 35 PHE Chi-restraints excluded: chain B8 residue 120 THR Chi-restraints excluded: chain CB residue 35 PHE Chi-restraints excluded: chain CB residue 120 THR Chi-restraints excluded: chain CB residue 169 ILE Chi-restraints excluded: chain CE residue 35 PHE Chi-restraints excluded: chain CE residue 120 THR Chi-restraints excluded: chain CH residue 35 PHE Chi-restraints excluded: chain CH residue 89 ASN Chi-restraints excluded: chain CH residue 120 THR Chi-restraints excluded: chain CK residue 35 PHE Chi-restraints excluded: chain CK residue 89 ASN Chi-restraints excluded: chain CK residue 120 THR Chi-restraints excluded: chain CN residue 120 THR Chi-restraints excluded: chain CQ residue 35 PHE Chi-restraints excluded: chain CQ residue 89 ASN Chi-restraints excluded: chain CT residue 71 ASN Chi-restraints excluded: chain CT residue 102 GLU Chi-restraints excluded: chain CZ residue 27 ILE Chi-restraints excluded: chain CZ residue 71 ASN Chi-restraints excluded: chain CZ residue 102 GLU Chi-restraints excluded: chain C2 residue 16 VAL Chi-restraints excluded: chain C2 residue 27 ILE Chi-restraints excluded: chain C2 residue 71 ASN Chi-restraints excluded: chain C5 residue 19 ASP Chi-restraints excluded: chain C5 residue 27 ILE Chi-restraints excluded: chain C5 residue 35 PHE Chi-restraints excluded: chain C5 residue 71 ASN Chi-restraints excluded: chain C5 residue 102 GLU Chi-restraints excluded: chain C5 residue 124 ASP Chi-restraints excluded: chain C5 residue 139 ILE Chi-restraints excluded: chain C8 residue 27 ILE Chi-restraints excluded: chain C8 residue 35 PHE Chi-restraints excluded: chain C8 residue 139 ILE Chi-restraints excluded: chain DB residue 16 VAL Chi-restraints excluded: chain DB residue 27 ILE Chi-restraints excluded: chain DB residue 169 ILE Chi-restraints excluded: chain DE residue 27 ILE Chi-restraints excluded: chain DE residue 35 PHE Chi-restraints excluded: chain DE residue 112 ASP Chi-restraints excluded: chain DH residue 19 ASP Chi-restraints excluded: chain DH residue 27 ILE Chi-restraints excluded: chain DH residue 40 SER Chi-restraints excluded: chain DH residue 124 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 772 optimal weight: 8.9990 chunk 526 optimal weight: 3.9990 chunk 13 optimal weight: 7.9990 chunk 690 optimal weight: 7.9990 chunk 382 optimal weight: 4.9990 chunk 791 optimal weight: 8.9990 chunk 641 optimal weight: 6.9990 chunk 1 optimal weight: 9.9990 chunk 473 optimal weight: 6.9990 chunk 832 optimal weight: 20.0000 chunk 234 optimal weight: 7.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 70 GLN G 91 GLN G 114 ASN J 91 GLN P 101 ASN Y 114 ASN 4 52 ASN 4 115 HIS a 101 ASN s 91 GLN v 114 ASN y 90 GLN AB 114 ASN AN 52 ASN AT 91 GLN AW 52 ASN A5 101 ASN A8 114 ASN ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 91 GLN CE 90 GLN CT 91 GLN CT 114 ASN C5 52 ASN DE 114 ASN DH 90 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8260 moved from start: 0.8545 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.056 89580 Z= 0.393 Angle : 0.636 6.439 122880 Z= 0.359 Chirality : 0.048 0.224 13260 Planarity : 0.006 0.059 14460 Dihedral : 21.081 176.611 15060 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 3.74 % Allowed : 16.92 % Favored : 79.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.24 (0.09), residues: 9420 helix: 1.37 (0.08), residues: 4020 sheet: -0.26 (0.12), residues: 2100 loop : -0.99 (0.10), residues: 3300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRPCE 122 HIS 0.007 0.002 HISAT 146 PHE 0.021 0.002 PHEBQ 35 TYR 0.019 0.003 TYRCK 109 ARG 0.005 0.001 ARGA5 31 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2190 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 1885 time to evaluate : 7.072 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 35 PHE cc_start: 0.8583 (OUTLIER) cc_final: 0.8123 (m-80) REVERT: S 35 PHE cc_start: 0.8530 (OUTLIER) cc_final: 0.8241 (m-80) REVERT: S 48 LEU cc_start: 0.9368 (OUTLIER) cc_final: 0.9010 (mm) REVERT: S 96 ASP cc_start: 0.8676 (p0) cc_final: 0.8345 (p0) REVERT: S 121 GLU cc_start: 0.8236 (mm-30) cc_final: 0.7912 (mm-30) REVERT: Y 32 GLN cc_start: 0.8456 (OUTLIER) cc_final: 0.7969 (mp10) REVERT: Y 35 PHE cc_start: 0.8652 (OUTLIER) cc_final: 0.8102 (m-80) REVERT: 1 32 GLN cc_start: 0.8400 (OUTLIER) cc_final: 0.7451 (mp10) REVERT: 4 32 GLN cc_start: 0.8516 (OUTLIER) cc_final: 0.8170 (mp10) REVERT: 4 35 PHE cc_start: 0.8620 (OUTLIER) cc_final: 0.7998 (m-80) REVERT: 7 71 ASN cc_start: 0.8729 (p0) cc_final: 0.8525 (p0) REVERT: 7 96 ASP cc_start: 0.8679 (OUTLIER) cc_final: 0.8439 (p0) REVERT: a 32 GLN cc_start: 0.8303 (OUTLIER) cc_final: 0.7993 (mp10) REVERT: a 35 PHE cc_start: 0.8646 (OUTLIER) cc_final: 0.8236 (m-80) REVERT: a 93 ASP cc_start: 0.9076 (t0) cc_final: 0.8518 (t0) REVERT: d 93 ASP cc_start: 0.9108 (t0) cc_final: 0.8464 (t0) REVERT: g 35 PHE cc_start: 0.8627 (OUTLIER) cc_final: 0.8223 (m-80) REVERT: g 93 ASP cc_start: 0.9121 (t70) cc_final: 0.8852 (t70) REVERT: m 35 PHE cc_start: 0.8636 (OUTLIER) cc_final: 0.8378 (m-80) REVERT: p 93 ASP cc_start: 0.9179 (t0) cc_final: 0.8418 (t0) REVERT: s 35 PHE cc_start: 0.8610 (OUTLIER) cc_final: 0.8396 (m-80) REVERT: v 101 ASN cc_start: 0.8106 (m-40) cc_final: 0.7899 (m-40) REVERT: y 27 ILE cc_start: 0.8633 (tp) cc_final: 0.8393 (tp) REVERT: AB 93 ASP cc_start: 0.9168 (t0) cc_final: 0.8612 (t0) REVERT: AE 27 ILE cc_start: 0.8632 (tp) cc_final: 0.8324 (tp) REVERT: AE 93 ASP cc_start: 0.9087 (t70) cc_final: 0.8723 (t70) REVERT: AH 27 ILE cc_start: 0.8732 (tp) cc_final: 0.8397 (tp) REVERT: AK 27 ILE cc_start: 0.8558 (tp) cc_final: 0.8269 (tp) REVERT: AK 148 LYS cc_start: 0.9157 (mttp) cc_final: 0.8903 (mtpt) REVERT: AN 93 ASP cc_start: 0.9118 (t70) cc_final: 0.8733 (t70) REVERT: AQ 27 ILE cc_start: 0.8727 (tp) cc_final: 0.8417 (tp) REVERT: AQ 71 ASN cc_start: 0.8599 (p0) cc_final: 0.8384 (p0) REVERT: AQ 93 ASP cc_start: 0.9149 (t0) cc_final: 0.8734 (t70) REVERT: AT 93 ASP cc_start: 0.9157 (t0) cc_final: 0.8721 (t70) REVERT: AT 121 GLU cc_start: 0.8133 (mm-30) cc_final: 0.7906 (mm-30) REVERT: AW 18 MET cc_start: 0.7739 (ttm) cc_final: 0.7535 (ttm) REVERT: AZ 35 PHE cc_start: 0.8555 (OUTLIER) cc_final: 0.8065 (m-80) REVERT: A5 96 ASP cc_start: 0.8659 (p0) cc_final: 0.8294 (p0) REVERT: A8 35 PHE cc_start: 0.8568 (OUTLIER) cc_final: 0.8195 (m-80) REVERT: A8 96 ASP cc_start: 0.8687 (p0) cc_final: 0.8299 (p0) REVERT: BE 169 ILE cc_start: 0.7510 (mp) cc_final: 0.7257 (mt) REVERT: BK 27 ILE cc_start: 0.8901 (OUTLIER) cc_final: 0.8576 (tp) REVERT: BK 35 PHE cc_start: 0.8577 (OUTLIER) cc_final: 0.8373 (m-80) REVERT: BK 96 ASP cc_start: 0.8445 (p0) cc_final: 0.8234 (p0) REVERT: BN 27 ILE cc_start: 0.8717 (tp) cc_final: 0.8261 (tp) REVERT: BN 84 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.8330 (ttt-90) REVERT: BN 93 ASP cc_start: 0.9086 (t70) cc_final: 0.8528 (t70) REVERT: BQ 32 GLN cc_start: 0.8356 (OUTLIER) cc_final: 0.7529 (mp10) REVERT: BT 32 GLN cc_start: 0.8295 (OUTLIER) cc_final: 0.7739 (mp10) REVERT: BT 35 PHE cc_start: 0.8624 (OUTLIER) cc_final: 0.8365 (m-80) REVERT: BT 71 ASN cc_start: 0.8652 (OUTLIER) cc_final: 0.8292 (p0) REVERT: BW 93 ASP cc_start: 0.9144 (t0) cc_final: 0.8796 (t70) REVERT: BW 96 ASP cc_start: 0.8494 (p0) cc_final: 0.8237 (p0) REVERT: B5 35 PHE cc_start: 0.8654 (OUTLIER) cc_final: 0.7753 (m-80) REVERT: CB 27 ILE cc_start: 0.8692 (tp) cc_final: 0.8378 (tp) REVERT: CB 35 PHE cc_start: 0.8641 (OUTLIER) cc_final: 0.8199 (m-80) REVERT: CB 121 GLU cc_start: 0.8250 (mm-30) cc_final: 0.8043 (mm-30) REVERT: CE 93 ASP cc_start: 0.9060 (t0) cc_final: 0.8725 (t70) REVERT: CK 93 ASP cc_start: 0.9131 (t0) cc_final: 0.8520 (t0) REVERT: CQ 93 ASP cc_start: 0.9153 (t0) cc_final: 0.8734 (t70) REVERT: CT 27 ILE cc_start: 0.8747 (tp) cc_final: 0.8473 (tp) REVERT: CT 36 LYS cc_start: 0.8279 (tppt) cc_final: 0.8016 (mmmt) REVERT: CW 93 ASP cc_start: 0.9120 (t0) cc_final: 0.8480 (t0) REVERT: CZ 27 ILE cc_start: 0.8833 (OUTLIER) cc_final: 0.8551 (tp) REVERT: C2 93 ASP cc_start: 0.9120 (t0) cc_final: 0.8903 (t70) REVERT: C5 35 PHE cc_start: 0.8510 (OUTLIER) cc_final: 0.8255 (m-80) REVERT: C8 35 PHE cc_start: 0.8638 (OUTLIER) cc_final: 0.7986 (m-80) REVERT: DE 93 ASP cc_start: 0.9138 (t0) cc_final: 0.8359 (t0) REVERT: DH 96 ASP cc_start: 0.8628 (p0) cc_final: 0.8151 (p0) outliers start: 305 outliers final: 212 residues processed: 2047 average time/residue: 0.7818 time to fit residues: 2801.1975 Evaluate side-chains 2097 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1857 time to evaluate : 8.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ILE Chi-restraints excluded: chain A residue 35 PHE Chi-restraints excluded: chain A residue 70 GLN Chi-restraints excluded: chain D residue 16 VAL Chi-restraints excluded: chain D residue 19 ASP Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 27 ILE Chi-restraints excluded: chain G residue 35 PHE Chi-restraints excluded: chain J residue 27 ILE Chi-restraints excluded: chain J residue 35 PHE Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain J residue 169 ILE Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 35 PHE Chi-restraints excluded: chain M residue 40 SER Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain P residue 19 ASP Chi-restraints excluded: chain P residue 27 ILE Chi-restraints excluded: chain P residue 40 SER Chi-restraints excluded: chain P residue 102 GLU Chi-restraints excluded: chain P residue 169 ILE Chi-restraints excluded: chain S residue 27 ILE Chi-restraints excluded: chain S residue 35 PHE Chi-restraints excluded: chain S residue 40 SER Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain V residue 7 THR Chi-restraints excluded: chain V residue 35 PHE Chi-restraints excluded: chain V residue 40 SER Chi-restraints excluded: chain V residue 71 ASN Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain Y residue 7 THR Chi-restraints excluded: chain Y residue 27 ILE Chi-restraints excluded: chain Y residue 32 GLN Chi-restraints excluded: chain Y residue 35 PHE Chi-restraints excluded: chain Y residue 120 THR Chi-restraints excluded: chain 1 residue 7 THR Chi-restraints excluded: chain 1 residue 32 GLN Chi-restraints excluded: chain 1 residue 35 PHE Chi-restraints excluded: chain 1 residue 79 VAL Chi-restraints excluded: chain 1 residue 120 THR Chi-restraints excluded: chain 1 residue 140 THR Chi-restraints excluded: chain 1 residue 169 ILE Chi-restraints excluded: chain 4 residue 7 THR Chi-restraints excluded: chain 4 residue 32 GLN Chi-restraints excluded: chain 4 residue 35 PHE Chi-restraints excluded: chain 4 residue 80 ASP Chi-restraints excluded: chain 4 residue 120 THR Chi-restraints excluded: chain 7 residue 61 LYS Chi-restraints excluded: chain 7 residue 79 VAL Chi-restraints excluded: chain 7 residue 96 ASP Chi-restraints excluded: chain 7 residue 108 ILE Chi-restraints excluded: chain 7 residue 120 THR Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain a residue 32 GLN Chi-restraints excluded: chain a residue 35 PHE Chi-restraints excluded: chain a residue 108 ILE Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 48 LEU Chi-restraints excluded: chain d residue 71 ASN Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 35 PHE Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 124 ASP Chi-restraints excluded: chain j residue 35 PHE Chi-restraints excluded: chain j residue 120 THR Chi-restraints excluded: chain j residue 124 ASP Chi-restraints excluded: chain m residue 35 PHE Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 120 THR Chi-restraints excluded: chain m residue 169 ILE Chi-restraints excluded: chain p residue 71 ASN Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain s residue 35 PHE Chi-restraints excluded: chain s residue 71 ASN Chi-restraints excluded: chain s residue 108 ILE Chi-restraints excluded: chain s residue 120 THR Chi-restraints excluded: chain s residue 124 ASP Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain y residue 35 PHE Chi-restraints excluded: chain y residue 48 LEU Chi-restraints excluded: chain y residue 120 THR Chi-restraints excluded: chain y residue 124 ASP Chi-restraints excluded: chain y residue 169 ILE Chi-restraints excluded: chain AB residue 89 ASN Chi-restraints excluded: chain AB residue 120 THR Chi-restraints excluded: chain AE residue 63 ILE Chi-restraints excluded: chain AE residue 71 ASN Chi-restraints excluded: chain AE residue 120 THR Chi-restraints excluded: chain AH residue 35 PHE Chi-restraints excluded: chain AK residue 35 PHE Chi-restraints excluded: chain AK residue 169 ILE Chi-restraints excluded: chain AN residue 27 ILE Chi-restraints excluded: chain AN residue 35 PHE Chi-restraints excluded: chain AN residue 124 ASP Chi-restraints excluded: chain AN residue 139 ILE Chi-restraints excluded: chain AQ residue 7 THR Chi-restraints excluded: chain AQ residue 35 PHE Chi-restraints excluded: chain AQ residue 100 ASP Chi-restraints excluded: chain AQ residue 124 ASP Chi-restraints excluded: chain AT residue 27 ILE Chi-restraints excluded: chain AT residue 139 ILE Chi-restraints excluded: chain AW residue 16 VAL Chi-restraints excluded: chain AW residue 27 ILE Chi-restraints excluded: chain AW residue 35 PHE Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 124 ASP Chi-restraints excluded: chain AZ residue 16 VAL Chi-restraints excluded: chain AZ residue 27 ILE Chi-restraints excluded: chain AZ residue 35 PHE Chi-restraints excluded: chain AZ residue 124 ASP Chi-restraints excluded: chain A2 residue 16 VAL Chi-restraints excluded: chain A2 residue 19 ASP Chi-restraints excluded: chain A2 residue 27 ILE Chi-restraints excluded: chain A2 residue 35 PHE Chi-restraints excluded: chain A2 residue 96 ASP Chi-restraints excluded: chain A2 residue 124 ASP Chi-restraints excluded: chain A5 residue 19 ASP Chi-restraints excluded: chain A5 residue 27 ILE Chi-restraints excluded: chain A5 residue 35 PHE Chi-restraints excluded: chain A5 residue 40 SER Chi-restraints excluded: chain A5 residue 124 ASP Chi-restraints excluded: chain A8 residue 27 ILE Chi-restraints excluded: chain A8 residue 35 PHE Chi-restraints excluded: chain A8 residue 124 ASP Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 SER Chi-restraints excluded: chain BB residue 79 VAL Chi-restraints excluded: chain BE residue 7 THR Chi-restraints excluded: chain BE residue 27 ILE Chi-restraints excluded: chain BE residue 40 SER Chi-restraints excluded: chain BE residue 71 ASN Chi-restraints excluded: chain BE residue 120 THR Chi-restraints excluded: chain BH residue 7 THR Chi-restraints excluded: chain BH residue 35 PHE Chi-restraints excluded: chain BH residue 40 SER Chi-restraints excluded: chain BH residue 60 THR Chi-restraints excluded: chain BH residue 120 THR Chi-restraints excluded: chain BK residue 7 THR Chi-restraints excluded: chain BK residue 27 ILE Chi-restraints excluded: chain BK residue 35 PHE Chi-restraints excluded: chain BK residue 79 VAL Chi-restraints excluded: chain BK residue 80 ASP Chi-restraints excluded: chain BK residue 120 THR Chi-restraints excluded: chain BK residue 124 ASP Chi-restraints excluded: chain BK residue 169 ILE Chi-restraints excluded: chain BN residue 7 THR Chi-restraints excluded: chain BN residue 35 PHE Chi-restraints excluded: chain BN residue 79 VAL Chi-restraints excluded: chain BN residue 80 ASP Chi-restraints excluded: chain BN residue 84 ARG Chi-restraints excluded: chain BN residue 108 ILE Chi-restraints excluded: chain BN residue 120 THR Chi-restraints excluded: chain BN residue 124 ASP Chi-restraints excluded: chain BQ residue 32 GLN Chi-restraints excluded: chain BQ residue 79 VAL Chi-restraints excluded: chain BQ residue 80 ASP Chi-restraints excluded: chain BQ residue 96 ASP Chi-restraints excluded: chain BQ residue 108 ILE Chi-restraints excluded: chain BQ residue 120 THR Chi-restraints excluded: chain BQ residue 124 ASP Chi-restraints excluded: chain BT residue 32 GLN Chi-restraints excluded: chain BT residue 35 PHE Chi-restraints excluded: chain BT residue 71 ASN Chi-restraints excluded: chain BT residue 108 ILE Chi-restraints excluded: chain BT residue 120 THR Chi-restraints excluded: chain BT residue 124 ASP Chi-restraints excluded: chain BW residue 35 PHE Chi-restraints excluded: chain BW residue 80 ASP Chi-restraints excluded: chain BW residue 120 THR Chi-restraints excluded: chain BW residue 124 ASP Chi-restraints excluded: chain BW residue 169 ILE Chi-restraints excluded: chain BZ residue 35 PHE Chi-restraints excluded: chain BZ residue 71 ASN Chi-restraints excluded: chain BZ residue 80 ASP Chi-restraints excluded: chain BZ residue 120 THR Chi-restraints excluded: chain BZ residue 124 ASP Chi-restraints excluded: chain B2 residue 35 PHE Chi-restraints excluded: chain B2 residue 71 ASN Chi-restraints excluded: chain B2 residue 108 ILE Chi-restraints excluded: chain B2 residue 120 THR Chi-restraints excluded: chain B2 residue 124 ASP Chi-restraints excluded: chain B5 residue 35 PHE Chi-restraints excluded: chain B5 residue 80 ASP Chi-restraints excluded: chain B5 residue 101 ASN Chi-restraints excluded: chain B5 residue 120 THR Chi-restraints excluded: chain B5 residue 124 ASP Chi-restraints excluded: chain B8 residue 35 PHE Chi-restraints excluded: chain B8 residue 120 THR Chi-restraints excluded: chain B8 residue 124 ASP Chi-restraints excluded: chain CB residue 35 PHE Chi-restraints excluded: chain CB residue 120 THR Chi-restraints excluded: chain CB residue 124 ASP Chi-restraints excluded: chain CE residue 35 PHE Chi-restraints excluded: chain CE residue 120 THR Chi-restraints excluded: chain CE residue 124 ASP Chi-restraints excluded: chain CH residue 35 PHE Chi-restraints excluded: chain CH residue 63 ILE Chi-restraints excluded: chain CH residue 120 THR Chi-restraints excluded: chain CH residue 169 ILE Chi-restraints excluded: chain CK residue 89 ASN Chi-restraints excluded: chain CK residue 120 THR Chi-restraints excluded: chain CN residue 35 PHE Chi-restraints excluded: chain CN residue 120 THR Chi-restraints excluded: chain CQ residue 35 PHE Chi-restraints excluded: chain CQ residue 89 ASN Chi-restraints excluded: chain CT residue 71 ASN Chi-restraints excluded: chain CT residue 102 GLU Chi-restraints excluded: chain CT residue 124 ASP Chi-restraints excluded: chain CT residue 169 ILE Chi-restraints excluded: chain CZ residue 27 ILE Chi-restraints excluded: chain CZ residue 71 ASN Chi-restraints excluded: chain C2 residue 16 VAL Chi-restraints excluded: chain C2 residue 27 ILE Chi-restraints excluded: chain C2 residue 71 ASN Chi-restraints excluded: chain C5 residue 19 ASP Chi-restraints excluded: chain C5 residue 27 ILE Chi-restraints excluded: chain C5 residue 35 PHE Chi-restraints excluded: chain C5 residue 71 ASN Chi-restraints excluded: chain C5 residue 102 GLU Chi-restraints excluded: chain C5 residue 124 ASP Chi-restraints excluded: chain C8 residue 16 VAL Chi-restraints excluded: chain C8 residue 27 ILE Chi-restraints excluded: chain C8 residue 35 PHE Chi-restraints excluded: chain DB residue 16 VAL Chi-restraints excluded: chain DB residue 27 ILE Chi-restraints excluded: chain DB residue 169 ILE Chi-restraints excluded: chain DE residue 27 ILE Chi-restraints excluded: chain DE residue 35 PHE Chi-restraints excluded: chain DE residue 112 ASP Chi-restraints excluded: chain DH residue 19 ASP Chi-restraints excluded: chain DH residue 27 ILE Chi-restraints excluded: chain DH residue 40 SER Chi-restraints excluded: chain DH residue 124 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 312 optimal weight: 1.9990 chunk 835 optimal weight: 5.9990 chunk 183 optimal weight: 6.9990 chunk 544 optimal weight: 10.0000 chunk 229 optimal weight: 6.9990 chunk 928 optimal weight: 30.0000 chunk 771 optimal weight: 5.9990 chunk 430 optimal weight: 4.9990 chunk 77 optimal weight: 5.9990 chunk 307 optimal weight: 10.0000 chunk 487 optimal weight: 7.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 114 ASN P 101 ASN 4 52 ASN 4 115 HIS a 101 ASN g 114 ASN y 101 ASN AE 52 ASN AE 101 ASN AK 101 ASN AW 52 ASN A8 114 ASN ** BN 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 91 GLN CH 91 GLN DE 114 ASN DH 90 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8245 moved from start: 0.8692 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.036 89580 Z= 0.327 Angle : 0.597 6.045 122880 Z= 0.337 Chirality : 0.046 0.225 13260 Planarity : 0.005 0.050 14460 Dihedral : 20.978 177.002 15060 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 3.80 % Allowed : 17.57 % Favored : 78.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.25 (0.09), residues: 9420 helix: 1.47 (0.08), residues: 4020 sheet: -0.33 (0.11), residues: 2100 loop : -1.07 (0.10), residues: 3300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRPCE 122 HIS 0.006 0.002 HISCN 146 PHE 0.020 0.002 PHEBQ 35 TYR 0.019 0.002 TYRBQ 64 ARG 0.005 0.000 ARGBN 127 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2195 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1885 time to evaluate : 6.878 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 35 PHE cc_start: 0.8538 (OUTLIER) cc_final: 0.8101 (m-80) REVERT: M 25 GLU cc_start: 0.6730 (tp30) cc_final: 0.6516 (tp30) REVERT: S 35 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.8235 (m-80) REVERT: S 48 LEU cc_start: 0.9365 (OUTLIER) cc_final: 0.9008 (mm) REVERT: S 96 ASP cc_start: 0.8631 (p0) cc_final: 0.8299 (p0) REVERT: S 121 GLU cc_start: 0.8209 (mm-30) cc_final: 0.7909 (mm-30) REVERT: Y 32 GLN cc_start: 0.8434 (OUTLIER) cc_final: 0.7977 (mp10) REVERT: Y 35 PHE cc_start: 0.8614 (OUTLIER) cc_final: 0.7989 (m-80) REVERT: 4 32 GLN cc_start: 0.8501 (OUTLIER) cc_final: 0.8185 (mp10) REVERT: 4 35 PHE cc_start: 0.8610 (OUTLIER) cc_final: 0.8006 (m-80) REVERT: 4 96 ASP cc_start: 0.8450 (p0) cc_final: 0.8241 (p0) REVERT: 7 43 GLN cc_start: 0.8547 (OUTLIER) cc_final: 0.7369 (mp10) REVERT: 7 71 ASN cc_start: 0.8696 (p0) cc_final: 0.8423 (p0) REVERT: a 32 GLN cc_start: 0.8304 (OUTLIER) cc_final: 0.8040 (mp10) REVERT: a 35 PHE cc_start: 0.8591 (OUTLIER) cc_final: 0.8261 (m-80) REVERT: a 93 ASP cc_start: 0.9062 (t0) cc_final: 0.8500 (t0) REVERT: d 32 GLN cc_start: 0.8299 (OUTLIER) cc_final: 0.7506 (mp10) REVERT: d 71 ASN cc_start: 0.8532 (OUTLIER) cc_final: 0.8196 (p0) REVERT: d 93 ASP cc_start: 0.9128 (t0) cc_final: 0.8455 (t0) REVERT: g 35 PHE cc_start: 0.8582 (OUTLIER) cc_final: 0.8200 (m-80) REVERT: j 93 ASP cc_start: 0.9083 (t70) cc_final: 0.8732 (t70) REVERT: m 35 PHE cc_start: 0.8600 (OUTLIER) cc_final: 0.8325 (m-80) REVERT: p 93 ASP cc_start: 0.9174 (t0) cc_final: 0.8421 (t0) REVERT: s 35 PHE cc_start: 0.8604 (OUTLIER) cc_final: 0.8401 (m-80) REVERT: y 27 ILE cc_start: 0.8653 (tp) cc_final: 0.8386 (tp) REVERT: y 32 GLN cc_start: 0.8158 (mm-40) cc_final: 0.7899 (mm-40) REVERT: y 71 ASN cc_start: 0.8604 (OUTLIER) cc_final: 0.8320 (p0) REVERT: AE 27 ILE cc_start: 0.8628 (tp) cc_final: 0.8318 (tp) REVERT: AH 27 ILE cc_start: 0.8697 (tp) cc_final: 0.8380 (tp) REVERT: AH 35 PHE cc_start: 0.8560 (OUTLIER) cc_final: 0.7897 (m-80) REVERT: AK 27 ILE cc_start: 0.8560 (tp) cc_final: 0.8300 (tp) REVERT: AK 148 LYS cc_start: 0.9151 (mttp) cc_final: 0.8875 (mtpt) REVERT: AN 93 ASP cc_start: 0.9089 (t70) cc_final: 0.8715 (t70) REVERT: AN 121 GLU cc_start: 0.8115 (mm-30) cc_final: 0.7902 (mm-30) REVERT: AQ 27 ILE cc_start: 0.8741 (OUTLIER) cc_final: 0.8449 (tp) REVERT: AQ 71 ASN cc_start: 0.8626 (OUTLIER) cc_final: 0.8378 (p0) REVERT: AQ 93 ASP cc_start: 0.9138 (t0) cc_final: 0.8733 (t70) REVERT: AT 18 MET cc_start: 0.7865 (mmm) cc_final: 0.7589 (mmm) REVERT: AT 93 ASP cc_start: 0.9173 (t0) cc_final: 0.8760 (t70) REVERT: AT 121 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7919 (mm-30) REVERT: AW 18 MET cc_start: 0.7647 (ttm) cc_final: 0.7446 (ttm) REVERT: AZ 35 PHE cc_start: 0.8536 (OUTLIER) cc_final: 0.8065 (m-80) REVERT: A5 96 ASP cc_start: 0.8637 (p0) cc_final: 0.8242 (p0) REVERT: A8 35 PHE cc_start: 0.8538 (OUTLIER) cc_final: 0.8139 (m-80) REVERT: A8 96 ASP cc_start: 0.8667 (p0) cc_final: 0.8228 (p0) REVERT: BE 169 ILE cc_start: 0.7519 (mp) cc_final: 0.7261 (mt) REVERT: BK 27 ILE cc_start: 0.8860 (OUTLIER) cc_final: 0.8518 (tp) REVERT: BK 96 ASP cc_start: 0.8428 (p0) cc_final: 0.8216 (p0) REVERT: BN 27 ILE cc_start: 0.8671 (tp) cc_final: 0.8242 (tp) REVERT: BN 43 GLN cc_start: 0.8459 (OUTLIER) cc_final: 0.6825 (mp10) REVERT: BN 84 ARG cc_start: 0.8640 (OUTLIER) cc_final: 0.8190 (ttt-90) REVERT: BN 93 ASP cc_start: 0.9084 (t70) cc_final: 0.8534 (t70) REVERT: BQ 32 GLN cc_start: 0.8306 (OUTLIER) cc_final: 0.7435 (mp10) REVERT: BQ 43 GLN cc_start: 0.8528 (OUTLIER) cc_final: 0.7489 (mt0) REVERT: BT 27 ILE cc_start: 0.8536 (tp) cc_final: 0.8331 (tp) REVERT: BT 35 PHE cc_start: 0.8605 (OUTLIER) cc_final: 0.8299 (m-80) REVERT: BT 71 ASN cc_start: 0.8540 (OUTLIER) cc_final: 0.8247 (p0) REVERT: BW 93 ASP cc_start: 0.9145 (t0) cc_final: 0.8829 (t70) REVERT: B2 93 ASP cc_start: 0.9126 (t0) cc_final: 0.8771 (t70) REVERT: B5 35 PHE cc_start: 0.8641 (OUTLIER) cc_final: 0.7758 (m-80) REVERT: CB 27 ILE cc_start: 0.8654 (tp) cc_final: 0.8307 (tp) REVERT: CB 35 PHE cc_start: 0.8561 (OUTLIER) cc_final: 0.8109 (m-80) REVERT: CB 121 GLU cc_start: 0.8261 (mm-30) cc_final: 0.8038 (mm-30) REVERT: CE 48 LEU cc_start: 0.9321 (OUTLIER) cc_final: 0.9030 (mm) REVERT: CE 93 ASP cc_start: 0.9046 (t0) cc_final: 0.8677 (t70) REVERT: CK 35 PHE cc_start: 0.8512 (OUTLIER) cc_final: 0.8310 (m-80) REVERT: CK 93 ASP cc_start: 0.9126 (t0) cc_final: 0.8548 (t0) REVERT: CN 27 ILE cc_start: 0.8543 (tp) cc_final: 0.8165 (tp) REVERT: CQ 93 ASP cc_start: 0.9145 (t0) cc_final: 0.8731 (t70) REVERT: CT 27 ILE cc_start: 0.8714 (tp) cc_final: 0.8431 (tp) REVERT: CT 36 LYS cc_start: 0.8274 (tppt) cc_final: 0.7977 (mmmt) REVERT: CW 93 ASP cc_start: 0.9103 (t0) cc_final: 0.8475 (t0) REVERT: CZ 27 ILE cc_start: 0.8805 (OUTLIER) cc_final: 0.8507 (tp) REVERT: C2 93 ASP cc_start: 0.9105 (t0) cc_final: 0.8897 (t70) REVERT: C5 35 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.8281 (m-80) REVERT: C8 35 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8019 (m-80) REVERT: DE 93 ASP cc_start: 0.9144 (t0) cc_final: 0.8387 (t0) REVERT: DH 96 ASP cc_start: 0.8587 (p0) cc_final: 0.8244 (p0) outliers start: 310 outliers final: 223 residues processed: 2041 average time/residue: 0.7385 time to fit residues: 2644.0226 Evaluate side-chains 2107 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 1849 time to evaluate : 6.874 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ILE Chi-restraints excluded: chain A residue 35 PHE Chi-restraints excluded: chain D residue 16 VAL Chi-restraints excluded: chain D residue 19 ASP Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 71 ASN Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 139 ILE Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 27 ILE Chi-restraints excluded: chain G residue 35 PHE Chi-restraints excluded: chain J residue 27 ILE Chi-restraints excluded: chain J residue 35 PHE Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain J residue 169 ILE Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 35 PHE Chi-restraints excluded: chain M residue 40 SER Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain P residue 19 ASP Chi-restraints excluded: chain P residue 27 ILE Chi-restraints excluded: chain P residue 40 SER Chi-restraints excluded: chain P residue 96 ASP Chi-restraints excluded: chain P residue 102 GLU Chi-restraints excluded: chain S residue 27 ILE Chi-restraints excluded: chain S residue 35 PHE Chi-restraints excluded: chain S residue 40 SER Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 71 ASN Chi-restraints excluded: chain S residue 139 ILE Chi-restraints excluded: chain V residue 7 THR Chi-restraints excluded: chain V residue 35 PHE Chi-restraints excluded: chain V residue 40 SER Chi-restraints excluded: chain V residue 71 ASN Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain Y residue 7 THR Chi-restraints excluded: chain Y residue 27 ILE Chi-restraints excluded: chain Y residue 32 GLN Chi-restraints excluded: chain Y residue 35 PHE Chi-restraints excluded: chain Y residue 120 THR Chi-restraints excluded: chain 1 residue 7 THR Chi-restraints excluded: chain 1 residue 35 PHE Chi-restraints excluded: chain 1 residue 79 VAL Chi-restraints excluded: chain 1 residue 120 THR Chi-restraints excluded: chain 1 residue 140 THR Chi-restraints excluded: chain 1 residue 169 ILE Chi-restraints excluded: chain 4 residue 7 THR Chi-restraints excluded: chain 4 residue 32 GLN Chi-restraints excluded: chain 4 residue 35 PHE Chi-restraints excluded: chain 4 residue 80 ASP Chi-restraints excluded: chain 4 residue 120 THR Chi-restraints excluded: chain 4 residue 140 THR Chi-restraints excluded: chain 7 residue 7 THR Chi-restraints excluded: chain 7 residue 18 MET Chi-restraints excluded: chain 7 residue 43 GLN Chi-restraints excluded: chain 7 residue 61 LYS Chi-restraints excluded: chain 7 residue 79 VAL Chi-restraints excluded: chain 7 residue 108 ILE Chi-restraints excluded: chain 7 residue 120 THR Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain a residue 32 GLN Chi-restraints excluded: chain a residue 35 PHE Chi-restraints excluded: chain a residue 101 ASN Chi-restraints excluded: chain a residue 108 ILE Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain d residue 32 GLN Chi-restraints excluded: chain d residue 35 PHE Chi-restraints excluded: chain d residue 48 LEU Chi-restraints excluded: chain d residue 71 ASN Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 35 PHE Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 124 ASP Chi-restraints excluded: chain j residue 35 PHE Chi-restraints excluded: chain j residue 120 THR Chi-restraints excluded: chain j residue 124 ASP Chi-restraints excluded: chain m residue 35 PHE Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 120 THR Chi-restraints excluded: chain m residue 169 ILE Chi-restraints excluded: chain p residue 71 ASN Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain s residue 35 PHE Chi-restraints excluded: chain s residue 71 ASN Chi-restraints excluded: chain s residue 108 ILE Chi-restraints excluded: chain s residue 120 THR Chi-restraints excluded: chain s residue 124 ASP Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain y residue 35 PHE Chi-restraints excluded: chain y residue 48 LEU Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 71 ASN Chi-restraints excluded: chain y residue 120 THR Chi-restraints excluded: chain y residue 124 ASP Chi-restraints excluded: chain AB residue 89 ASN Chi-restraints excluded: chain AB residue 120 THR Chi-restraints excluded: chain AE residue 63 ILE Chi-restraints excluded: chain AE residue 120 THR Chi-restraints excluded: chain AH residue 35 PHE Chi-restraints excluded: chain AK residue 35 PHE Chi-restraints excluded: chain AK residue 169 ILE Chi-restraints excluded: chain AN residue 7 THR Chi-restraints excluded: chain AN residue 27 ILE Chi-restraints excluded: chain AN residue 35 PHE Chi-restraints excluded: chain AN residue 119 VAL Chi-restraints excluded: chain AN residue 124 ASP Chi-restraints excluded: chain AN residue 139 ILE Chi-restraints excluded: chain AQ residue 7 THR Chi-restraints excluded: chain AQ residue 27 ILE Chi-restraints excluded: chain AQ residue 35 PHE Chi-restraints excluded: chain AQ residue 71 ASN Chi-restraints excluded: chain AQ residue 100 ASP Chi-restraints excluded: chain AQ residue 124 ASP Chi-restraints excluded: chain AT residue 27 ILE Chi-restraints excluded: chain AT residue 139 ILE Chi-restraints excluded: chain AW residue 16 VAL Chi-restraints excluded: chain AW residue 27 ILE Chi-restraints excluded: chain AW residue 35 PHE Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 124 ASP Chi-restraints excluded: chain AZ residue 16 VAL Chi-restraints excluded: chain AZ residue 27 ILE Chi-restraints excluded: chain AZ residue 35 PHE Chi-restraints excluded: chain AZ residue 124 ASP Chi-restraints excluded: chain A2 residue 16 VAL Chi-restraints excluded: chain A2 residue 19 ASP Chi-restraints excluded: chain A2 residue 27 ILE Chi-restraints excluded: chain A2 residue 35 PHE Chi-restraints excluded: chain A2 residue 96 ASP Chi-restraints excluded: chain A2 residue 124 ASP Chi-restraints excluded: chain A2 residue 140 THR Chi-restraints excluded: chain A5 residue 19 ASP Chi-restraints excluded: chain A5 residue 27 ILE Chi-restraints excluded: chain A5 residue 35 PHE Chi-restraints excluded: chain A5 residue 40 SER Chi-restraints excluded: chain A5 residue 124 ASP Chi-restraints excluded: chain A8 residue 35 PHE Chi-restraints excluded: chain A8 residue 124 ASP Chi-restraints excluded: chain BB residue 19 ASP Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 SER Chi-restraints excluded: chain BB residue 79 VAL Chi-restraints excluded: chain BE residue 7 THR Chi-restraints excluded: chain BE residue 19 ASP Chi-restraints excluded: chain BE residue 27 ILE Chi-restraints excluded: chain BE residue 40 SER Chi-restraints excluded: chain BE residue 71 ASN Chi-restraints excluded: chain BE residue 120 THR Chi-restraints excluded: chain BH residue 7 THR Chi-restraints excluded: chain BH residue 35 PHE Chi-restraints excluded: chain BH residue 40 SER Chi-restraints excluded: chain BH residue 60 THR Chi-restraints excluded: chain BH residue 120 THR Chi-restraints excluded: chain BK residue 7 THR Chi-restraints excluded: chain BK residue 27 ILE Chi-restraints excluded: chain BK residue 79 VAL Chi-restraints excluded: chain BK residue 80 ASP Chi-restraints excluded: chain BK residue 120 THR Chi-restraints excluded: chain BK residue 169 ILE Chi-restraints excluded: chain BN residue 7 THR Chi-restraints excluded: chain BN residue 35 PHE Chi-restraints excluded: chain BN residue 43 GLN Chi-restraints excluded: chain BN residue 79 VAL Chi-restraints excluded: chain BN residue 80 ASP Chi-restraints excluded: chain BN residue 84 ARG Chi-restraints excluded: chain BN residue 108 ILE Chi-restraints excluded: chain BN residue 120 THR Chi-restraints excluded: chain BN residue 124 ASP Chi-restraints excluded: chain BQ residue 32 GLN Chi-restraints excluded: chain BQ residue 43 GLN Chi-restraints excluded: chain BQ residue 71 ASN Chi-restraints excluded: chain BQ residue 79 VAL Chi-restraints excluded: chain BQ residue 80 ASP Chi-restraints excluded: chain BQ residue 96 ASP Chi-restraints excluded: chain BQ residue 108 ILE Chi-restraints excluded: chain BQ residue 120 THR Chi-restraints excluded: chain BQ residue 124 ASP Chi-restraints excluded: chain BT residue 35 PHE Chi-restraints excluded: chain BT residue 71 ASN Chi-restraints excluded: chain BT residue 108 ILE Chi-restraints excluded: chain BT residue 120 THR Chi-restraints excluded: chain BT residue 124 ASP Chi-restraints excluded: chain BT residue 140 THR Chi-restraints excluded: chain BW residue 35 PHE Chi-restraints excluded: chain BW residue 80 ASP Chi-restraints excluded: chain BW residue 119 VAL Chi-restraints excluded: chain BW residue 120 THR Chi-restraints excluded: chain BW residue 124 ASP Chi-restraints excluded: chain BZ residue 35 PHE Chi-restraints excluded: chain BZ residue 80 ASP Chi-restraints excluded: chain BZ residue 120 THR Chi-restraints excluded: chain B2 residue 7 THR Chi-restraints excluded: chain B2 residue 35 PHE Chi-restraints excluded: chain B2 residue 71 ASN Chi-restraints excluded: chain B2 residue 108 ILE Chi-restraints excluded: chain B2 residue 120 THR Chi-restraints excluded: chain B2 residue 124 ASP Chi-restraints excluded: chain B5 residue 35 PHE Chi-restraints excluded: chain B5 residue 80 ASP Chi-restraints excluded: chain B5 residue 101 ASN Chi-restraints excluded: chain B5 residue 120 THR Chi-restraints excluded: chain B5 residue 124 ASP Chi-restraints excluded: chain B8 residue 35 PHE Chi-restraints excluded: chain B8 residue 120 THR Chi-restraints excluded: chain B8 residue 124 ASP Chi-restraints excluded: chain CB residue 35 PHE Chi-restraints excluded: chain CB residue 120 THR Chi-restraints excluded: chain CB residue 124 ASP Chi-restraints excluded: chain CE residue 35 PHE Chi-restraints excluded: chain CE residue 48 LEU Chi-restraints excluded: chain CE residue 120 THR Chi-restraints excluded: chain CE residue 124 ASP Chi-restraints excluded: chain CH residue 35 PHE Chi-restraints excluded: chain CH residue 63 ILE Chi-restraints excluded: chain CH residue 71 ASN Chi-restraints excluded: chain CH residue 120 THR Chi-restraints excluded: chain CK residue 35 PHE Chi-restraints excluded: chain CK residue 89 ASN Chi-restraints excluded: chain CK residue 120 THR Chi-restraints excluded: chain CN residue 35 PHE Chi-restraints excluded: chain CN residue 120 THR Chi-restraints excluded: chain CQ residue 35 PHE Chi-restraints excluded: chain CQ residue 89 ASN Chi-restraints excluded: chain CT residue 71 ASN Chi-restraints excluded: chain CT residue 102 GLU Chi-restraints excluded: chain CT residue 124 ASP Chi-restraints excluded: chain CW residue 7 THR Chi-restraints excluded: chain CZ residue 7 THR Chi-restraints excluded: chain CZ residue 27 ILE Chi-restraints excluded: chain CZ residue 71 ASN Chi-restraints excluded: chain CZ residue 102 GLU Chi-restraints excluded: chain C2 residue 7 THR Chi-restraints excluded: chain C2 residue 16 VAL Chi-restraints excluded: chain C2 residue 27 ILE Chi-restraints excluded: chain C5 residue 19 ASP Chi-restraints excluded: chain C5 residue 27 ILE Chi-restraints excluded: chain C5 residue 35 PHE Chi-restraints excluded: chain C5 residue 71 ASN Chi-restraints excluded: chain C5 residue 102 GLU Chi-restraints excluded: chain C5 residue 139 ILE Chi-restraints excluded: chain C8 residue 16 VAL Chi-restraints excluded: chain C8 residue 27 ILE Chi-restraints excluded: chain C8 residue 35 PHE Chi-restraints excluded: chain DB residue 16 VAL Chi-restraints excluded: chain DB residue 27 ILE Chi-restraints excluded: chain DB residue 169 ILE Chi-restraints excluded: chain DE residue 27 ILE Chi-restraints excluded: chain DE residue 35 PHE Chi-restraints excluded: chain DE residue 112 ASP Chi-restraints excluded: chain DH residue 19 ASP Chi-restraints excluded: chain DH residue 27 ILE Chi-restraints excluded: chain DH residue 40 SER Chi-restraints excluded: chain DH residue 124 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 895 optimal weight: 5.9990 chunk 104 optimal weight: 2.9990 chunk 529 optimal weight: 10.0000 chunk 678 optimal weight: 5.9990 chunk 525 optimal weight: 7.9990 chunk 781 optimal weight: 0.9980 chunk 518 optimal weight: 10.0000 chunk 925 optimal weight: 2.9990 chunk 579 optimal weight: 8.9990 chunk 564 optimal weight: 10.0000 chunk 427 optimal weight: 5.9990 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 114 ASN P 91 GLN P 101 ASN 4 115 HIS ** a 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 101 ASN y 101 ASN AQ 90 GLN AT 114 ASN AW 52 ASN A2 101 ASN A5 101 ASN A8 114 ASN ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 91 GLN B2 52 ASN DE 114 ASN DH 90 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8219 moved from start: 0.8781 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 89580 Z= 0.264 Angle : 0.565 5.749 122880 Z= 0.319 Chirality : 0.044 0.218 13260 Planarity : 0.005 0.048 14460 Dihedral : 20.901 177.788 15060 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 3.80 % Allowed : 18.15 % Favored : 78.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.09), residues: 9420 helix: 1.48 (0.08), residues: 4080 sheet: -0.30 (0.11), residues: 2100 loop : -0.92 (0.10), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPCE 122 HIS 0.005 0.001 HISA8 146 PHE 0.016 0.002 PHECQ 131 TYR 0.016 0.002 TYRB2 64 ARG 0.006 0.000 ARGBN 127 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2221 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1911 time to evaluate : 7.176 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: G 35 PHE cc_start: 0.8512 (OUTLIER) cc_final: 0.8098 (m-80) REVERT: J 93 ASP cc_start: 0.9063 (t0) cc_final: 0.8811 (t70) REVERT: P 121 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7841 (mm-30) REVERT: S 35 PHE cc_start: 0.8490 (OUTLIER) cc_final: 0.8189 (m-80) REVERT: S 48 LEU cc_start: 0.9347 (OUTLIER) cc_final: 0.8986 (mm) REVERT: Y 32 GLN cc_start: 0.8428 (OUTLIER) cc_final: 0.7965 (mp10) REVERT: Y 35 PHE cc_start: 0.8586 (OUTLIER) cc_final: 0.7971 (m-80) REVERT: 4 32 GLN cc_start: 0.8496 (OUTLIER) cc_final: 0.8168 (mp10) REVERT: 4 35 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.7933 (m-80) REVERT: 4 43 GLN cc_start: 0.8304 (OUTLIER) cc_final: 0.7359 (mp10) REVERT: 4 96 ASP cc_start: 0.8377 (p0) cc_final: 0.8175 (p0) REVERT: 7 161 ARG cc_start: 0.8831 (OUTLIER) cc_final: 0.8568 (ttm170) REVERT: a 32 GLN cc_start: 0.8273 (OUTLIER) cc_final: 0.8009 (mp10) REVERT: a 35 PHE cc_start: 0.8563 (OUTLIER) cc_final: 0.8215 (m-80) REVERT: a 93 ASP cc_start: 0.9035 (t0) cc_final: 0.8490 (t0) REVERT: d 32 GLN cc_start: 0.8306 (OUTLIER) cc_final: 0.7504 (mp10) REVERT: d 71 ASN cc_start: 0.8456 (OUTLIER) cc_final: 0.8120 (p0) REVERT: d 93 ASP cc_start: 0.9128 (t0) cc_final: 0.8906 (t70) REVERT: g 35 PHE cc_start: 0.8546 (OUTLIER) cc_final: 0.8174 (m-80) REVERT: j 93 ASP cc_start: 0.9078 (t70) cc_final: 0.8725 (t70) REVERT: m 35 PHE cc_start: 0.8572 (OUTLIER) cc_final: 0.8308 (m-80) REVERT: p 93 ASP cc_start: 0.9170 (t0) cc_final: 0.8443 (t0) REVERT: p 101 ASN cc_start: 0.7853 (m-40) cc_final: 0.7404 (m-40) REVERT: y 27 ILE cc_start: 0.8631 (tp) cc_final: 0.8355 (tp) REVERT: y 32 GLN cc_start: 0.8158 (mm-40) cc_final: 0.7912 (mm-40) REVERT: y 71 ASN cc_start: 0.8521 (OUTLIER) cc_final: 0.8270 (p0) REVERT: AB 52 ASN cc_start: 0.9094 (t0) cc_final: 0.8796 (t0) REVERT: AB 93 ASP cc_start: 0.9183 (t0) cc_final: 0.8560 (t0) REVERT: AE 27 ILE cc_start: 0.8600 (tp) cc_final: 0.8321 (tp) REVERT: AH 27 ILE cc_start: 0.8677 (tp) cc_final: 0.8377 (tp) REVERT: AH 35 PHE cc_start: 0.8523 (OUTLIER) cc_final: 0.7889 (m-80) REVERT: AK 27 ILE cc_start: 0.8550 (tp) cc_final: 0.8279 (tp) REVERT: AK 148 LYS cc_start: 0.9112 (mttp) cc_final: 0.8821 (mtpt) REVERT: AN 93 ASP cc_start: 0.9122 (t70) cc_final: 0.8711 (t70) REVERT: AN 121 GLU cc_start: 0.8130 (mm-30) cc_final: 0.7918 (mm-30) REVERT: AQ 27 ILE cc_start: 0.8668 (OUTLIER) cc_final: 0.8381 (tp) REVERT: AT 121 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7886 (mm-30) REVERT: AZ 35 PHE cc_start: 0.8517 (OUTLIER) cc_final: 0.8096 (m-80) REVERT: A5 96 ASP cc_start: 0.8518 (p0) cc_final: 0.8143 (p0) REVERT: A8 35 PHE cc_start: 0.8509 (OUTLIER) cc_final: 0.8135 (m-80) REVERT: A8 96 ASP cc_start: 0.8617 (p0) cc_final: 0.8193 (p0) REVERT: BE 169 ILE cc_start: 0.7536 (mp) cc_final: 0.7276 (mt) REVERT: BH 96 ASP cc_start: 0.8223 (p0) cc_final: 0.7993 (p0) REVERT: BK 27 ILE cc_start: 0.8780 (OUTLIER) cc_final: 0.8468 (tp) REVERT: BK 35 PHE cc_start: 0.8497 (OUTLIER) cc_final: 0.8257 (m-80) REVERT: BK 96 ASP cc_start: 0.8329 (p0) cc_final: 0.8129 (p0) REVERT: BN 27 ILE cc_start: 0.8667 (tp) cc_final: 0.8243 (tp) REVERT: BN 32 GLN cc_start: 0.8367 (OUTLIER) cc_final: 0.7804 (mp10) REVERT: BN 43 GLN cc_start: 0.8379 (OUTLIER) cc_final: 0.6719 (mp10) REVERT: BN 84 ARG cc_start: 0.8618 (OUTLIER) cc_final: 0.8182 (ttt-90) REVERT: BN 93 ASP cc_start: 0.9066 (t70) cc_final: 0.8700 (t70) REVERT: BN 161 ARG cc_start: 0.8951 (OUTLIER) cc_final: 0.7713 (ttm170) REVERT: BQ 32 GLN cc_start: 0.8265 (OUTLIER) cc_final: 0.7300 (mp10) REVERT: BQ 43 GLN cc_start: 0.8451 (OUTLIER) cc_final: 0.7436 (mt0) REVERT: BT 27 ILE cc_start: 0.8515 (tp) cc_final: 0.8285 (tp) REVERT: BT 35 PHE cc_start: 0.8601 (OUTLIER) cc_final: 0.8243 (m-80) REVERT: BT 71 ASN cc_start: 0.8472 (OUTLIER) cc_final: 0.8193 (p0) REVERT: BW 32 GLN cc_start: 0.8214 (mm-40) cc_final: 0.7913 (mm-40) REVERT: BW 93 ASP cc_start: 0.9132 (t0) cc_final: 0.8847 (t70) REVERT: BZ 27 ILE cc_start: 0.8591 (tp) cc_final: 0.8278 (tp) REVERT: B5 35 PHE cc_start: 0.8611 (OUTLIER) cc_final: 0.7737 (m-80) REVERT: CB 27 ILE cc_start: 0.8633 (tp) cc_final: 0.8268 (tp) REVERT: CB 35 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8085 (m-80) REVERT: CB 121 GLU cc_start: 0.8233 (mm-30) cc_final: 0.8021 (mm-30) REVERT: CE 48 LEU cc_start: 0.9324 (OUTLIER) cc_final: 0.9020 (mm) REVERT: CE 93 ASP cc_start: 0.9051 (t0) cc_final: 0.8744 (t70) REVERT: CN 27 ILE cc_start: 0.8539 (tp) cc_final: 0.8154 (tp) REVERT: CQ 27 ILE cc_start: 0.8621 (tp) cc_final: 0.8263 (tp) REVERT: CQ 93 ASP cc_start: 0.9128 (t0) cc_final: 0.8882 (t70) REVERT: CT 27 ILE cc_start: 0.8672 (tp) cc_final: 0.8430 (tp) REVERT: CT 36 LYS cc_start: 0.8260 (tppt) cc_final: 0.7978 (mmmt) REVERT: CW 93 ASP cc_start: 0.9098 (t0) cc_final: 0.8483 (t0) REVERT: CZ 27 ILE cc_start: 0.8777 (OUTLIER) cc_final: 0.8484 (tp) REVERT: C5 35 PHE cc_start: 0.8512 (OUTLIER) cc_final: 0.8265 (m-80) REVERT: C8 35 PHE cc_start: 0.8601 (OUTLIER) cc_final: 0.7972 (m-80) REVERT: DE 93 ASP cc_start: 0.9141 (t0) cc_final: 0.8466 (t0) REVERT: DH 96 ASP cc_start: 0.8541 (p0) cc_final: 0.8150 (p0) outliers start: 310 outliers final: 225 residues processed: 2067 average time/residue: 0.7394 time to fit residues: 2681.1368 Evaluate side-chains 2133 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1872 time to evaluate : 6.838 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ILE Chi-restraints excluded: chain A residue 35 PHE Chi-restraints excluded: chain D residue 16 VAL Chi-restraints excluded: chain D residue 19 ASP Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 71 ASN Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 139 ILE Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 27 ILE Chi-restraints excluded: chain G residue 35 PHE Chi-restraints excluded: chain J residue 27 ILE Chi-restraints excluded: chain J residue 35 PHE Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain J residue 169 ILE Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 35 PHE Chi-restraints excluded: chain M residue 40 SER Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain P residue 19 ASP Chi-restraints excluded: chain P residue 27 ILE Chi-restraints excluded: chain P residue 40 SER Chi-restraints excluded: chain P residue 96 ASP Chi-restraints excluded: chain P residue 102 GLU Chi-restraints excluded: chain S residue 27 ILE Chi-restraints excluded: chain S residue 35 PHE Chi-restraints excluded: chain S residue 40 SER Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 71 ASN Chi-restraints excluded: chain S residue 139 ILE Chi-restraints excluded: chain V residue 7 THR Chi-restraints excluded: chain V residue 35 PHE Chi-restraints excluded: chain V residue 40 SER Chi-restraints excluded: chain V residue 71 ASN Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain Y residue 19 ASP Chi-restraints excluded: chain Y residue 27 ILE Chi-restraints excluded: chain Y residue 32 GLN Chi-restraints excluded: chain Y residue 35 PHE Chi-restraints excluded: chain Y residue 120 THR Chi-restraints excluded: chain 1 residue 7 THR Chi-restraints excluded: chain 1 residue 35 PHE Chi-restraints excluded: chain 1 residue 120 THR Chi-restraints excluded: chain 1 residue 140 THR Chi-restraints excluded: chain 1 residue 169 ILE Chi-restraints excluded: chain 4 residue 7 THR Chi-restraints excluded: chain 4 residue 32 GLN Chi-restraints excluded: chain 4 residue 35 PHE Chi-restraints excluded: chain 4 residue 43 GLN Chi-restraints excluded: chain 4 residue 80 ASP Chi-restraints excluded: chain 4 residue 120 THR Chi-restraints excluded: chain 4 residue 140 THR Chi-restraints excluded: chain 7 residue 7 THR Chi-restraints excluded: chain 7 residue 18 MET Chi-restraints excluded: chain 7 residue 79 VAL Chi-restraints excluded: chain 7 residue 108 ILE Chi-restraints excluded: chain 7 residue 120 THR Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain 7 residue 161 ARG Chi-restraints excluded: chain a residue 32 GLN Chi-restraints excluded: chain a residue 35 PHE Chi-restraints excluded: chain a residue 108 ILE Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain d residue 32 GLN Chi-restraints excluded: chain d residue 48 LEU Chi-restraints excluded: chain d residue 71 ASN Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 35 PHE Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 124 ASP Chi-restraints excluded: chain j residue 35 PHE Chi-restraints excluded: chain j residue 120 THR Chi-restraints excluded: chain j residue 124 ASP Chi-restraints excluded: chain m residue 35 PHE Chi-restraints excluded: chain m residue 120 THR Chi-restraints excluded: chain m residue 169 ILE Chi-restraints excluded: chain p residue 18 MET Chi-restraints excluded: chain p residue 71 ASN Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain s residue 108 ILE Chi-restraints excluded: chain s residue 120 THR Chi-restraints excluded: chain s residue 124 ASP Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain y residue 35 PHE Chi-restraints excluded: chain y residue 48 LEU Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 71 ASN Chi-restraints excluded: chain y residue 120 THR Chi-restraints excluded: chain y residue 124 ASP Chi-restraints excluded: chain AB residue 89 ASN Chi-restraints excluded: chain AB residue 120 THR Chi-restraints excluded: chain AE residue 7 THR Chi-restraints excluded: chain AE residue 63 ILE Chi-restraints excluded: chain AE residue 120 THR Chi-restraints excluded: chain AH residue 35 PHE Chi-restraints excluded: chain AH residue 71 ASN Chi-restraints excluded: chain AK residue 35 PHE Chi-restraints excluded: chain AK residue 169 ILE Chi-restraints excluded: chain AN residue 7 THR Chi-restraints excluded: chain AN residue 27 ILE Chi-restraints excluded: chain AN residue 35 PHE Chi-restraints excluded: chain AN residue 124 ASP Chi-restraints excluded: chain AN residue 139 ILE Chi-restraints excluded: chain AQ residue 7 THR Chi-restraints excluded: chain AQ residue 27 ILE Chi-restraints excluded: chain AQ residue 35 PHE Chi-restraints excluded: chain AQ residue 100 ASP Chi-restraints excluded: chain AT residue 27 ILE Chi-restraints excluded: chain AT residue 41 ASP Chi-restraints excluded: chain AT residue 139 ILE Chi-restraints excluded: chain AW residue 16 VAL Chi-restraints excluded: chain AW residue 27 ILE Chi-restraints excluded: chain AW residue 35 PHE Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 124 ASP Chi-restraints excluded: chain AZ residue 16 VAL Chi-restraints excluded: chain AZ residue 27 ILE Chi-restraints excluded: chain AZ residue 35 PHE Chi-restraints excluded: chain AZ residue 124 ASP Chi-restraints excluded: chain A2 residue 16 VAL Chi-restraints excluded: chain A2 residue 19 ASP Chi-restraints excluded: chain A2 residue 27 ILE Chi-restraints excluded: chain A2 residue 35 PHE Chi-restraints excluded: chain A2 residue 124 ASP Chi-restraints excluded: chain A2 residue 140 THR Chi-restraints excluded: chain A5 residue 19 ASP Chi-restraints excluded: chain A5 residue 27 ILE Chi-restraints excluded: chain A5 residue 35 PHE Chi-restraints excluded: chain A5 residue 40 SER Chi-restraints excluded: chain A8 residue 35 PHE Chi-restraints excluded: chain A8 residue 124 ASP Chi-restraints excluded: chain BB residue 19 ASP Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 SER Chi-restraints excluded: chain BB residue 79 VAL Chi-restraints excluded: chain BB residue 96 ASP Chi-restraints excluded: chain BE residue 7 THR Chi-restraints excluded: chain BE residue 19 ASP Chi-restraints excluded: chain BE residue 27 ILE Chi-restraints excluded: chain BE residue 40 SER Chi-restraints excluded: chain BE residue 71 ASN Chi-restraints excluded: chain BE residue 120 THR Chi-restraints excluded: chain BH residue 35 PHE Chi-restraints excluded: chain BH residue 40 SER Chi-restraints excluded: chain BH residue 60 THR Chi-restraints excluded: chain BH residue 120 THR Chi-restraints excluded: chain BK residue 7 THR Chi-restraints excluded: chain BK residue 27 ILE Chi-restraints excluded: chain BK residue 35 PHE Chi-restraints excluded: chain BK residue 79 VAL Chi-restraints excluded: chain BK residue 80 ASP Chi-restraints excluded: chain BK residue 120 THR Chi-restraints excluded: chain BK residue 124 ASP Chi-restraints excluded: chain BK residue 169 ILE Chi-restraints excluded: chain BN residue 7 THR Chi-restraints excluded: chain BN residue 32 GLN Chi-restraints excluded: chain BN residue 35 PHE Chi-restraints excluded: chain BN residue 43 GLN Chi-restraints excluded: chain BN residue 79 VAL Chi-restraints excluded: chain BN residue 80 ASP Chi-restraints excluded: chain BN residue 84 ARG Chi-restraints excluded: chain BN residue 108 ILE Chi-restraints excluded: chain BN residue 120 THR Chi-restraints excluded: chain BN residue 124 ASP Chi-restraints excluded: chain BN residue 161 ARG Chi-restraints excluded: chain BQ residue 32 GLN Chi-restraints excluded: chain BQ residue 43 GLN Chi-restraints excluded: chain BQ residue 71 ASN Chi-restraints excluded: chain BQ residue 79 VAL Chi-restraints excluded: chain BQ residue 80 ASP Chi-restraints excluded: chain BQ residue 96 ASP Chi-restraints excluded: chain BQ residue 119 VAL Chi-restraints excluded: chain BQ residue 120 THR Chi-restraints excluded: chain BQ residue 124 ASP Chi-restraints excluded: chain BT residue 7 THR Chi-restraints excluded: chain BT residue 35 PHE Chi-restraints excluded: chain BT residue 71 ASN Chi-restraints excluded: chain BT residue 108 ILE Chi-restraints excluded: chain BT residue 120 THR Chi-restraints excluded: chain BT residue 124 ASP Chi-restraints excluded: chain BT residue 140 THR Chi-restraints excluded: chain BW residue 35 PHE Chi-restraints excluded: chain BW residue 80 ASP Chi-restraints excluded: chain BW residue 119 VAL Chi-restraints excluded: chain BW residue 120 THR Chi-restraints excluded: chain BW residue 124 ASP Chi-restraints excluded: chain BZ residue 35 PHE Chi-restraints excluded: chain BZ residue 71 ASN Chi-restraints excluded: chain BZ residue 80 ASP Chi-restraints excluded: chain BZ residue 120 THR Chi-restraints excluded: chain BZ residue 124 ASP Chi-restraints excluded: chain B2 residue 35 PHE Chi-restraints excluded: chain B2 residue 95 MET Chi-restraints excluded: chain B2 residue 108 ILE Chi-restraints excluded: chain B2 residue 120 THR Chi-restraints excluded: chain B2 residue 124 ASP Chi-restraints excluded: chain B5 residue 35 PHE Chi-restraints excluded: chain B5 residue 71 ASN Chi-restraints excluded: chain B5 residue 80 ASP Chi-restraints excluded: chain B5 residue 101 ASN Chi-restraints excluded: chain B5 residue 120 THR Chi-restraints excluded: chain B5 residue 124 ASP Chi-restraints excluded: chain B8 residue 35 PHE Chi-restraints excluded: chain B8 residue 120 THR Chi-restraints excluded: chain B8 residue 124 ASP Chi-restraints excluded: chain CB residue 35 PHE Chi-restraints excluded: chain CB residue 120 THR Chi-restraints excluded: chain CB residue 124 ASP Chi-restraints excluded: chain CE residue 35 PHE Chi-restraints excluded: chain CE residue 48 LEU Chi-restraints excluded: chain CE residue 120 THR Chi-restraints excluded: chain CE residue 124 ASP Chi-restraints excluded: chain CH residue 27 ILE Chi-restraints excluded: chain CH residue 35 PHE Chi-restraints excluded: chain CH residue 63 ILE Chi-restraints excluded: chain CH residue 71 ASN Chi-restraints excluded: chain CH residue 120 THR Chi-restraints excluded: chain CK residue 63 ILE Chi-restraints excluded: chain CK residue 89 ASN Chi-restraints excluded: chain CK residue 120 THR Chi-restraints excluded: chain CN residue 35 PHE Chi-restraints excluded: chain CN residue 120 THR Chi-restraints excluded: chain CQ residue 35 PHE Chi-restraints excluded: chain CQ residue 63 ILE Chi-restraints excluded: chain CQ residue 79 VAL Chi-restraints excluded: chain CQ residue 89 ASN Chi-restraints excluded: chain CT residue 71 ASN Chi-restraints excluded: chain CT residue 102 GLU Chi-restraints excluded: chain CT residue 124 ASP Chi-restraints excluded: chain CT residue 169 ILE Chi-restraints excluded: chain CW residue 7 THR Chi-restraints excluded: chain CZ residue 7 THR Chi-restraints excluded: chain CZ residue 19 ASP Chi-restraints excluded: chain CZ residue 27 ILE Chi-restraints excluded: chain CZ residue 71 ASN Chi-restraints excluded: chain C2 residue 7 THR Chi-restraints excluded: chain C2 residue 16 VAL Chi-restraints excluded: chain C2 residue 27 ILE Chi-restraints excluded: chain C5 residue 19 ASP Chi-restraints excluded: chain C5 residue 27 ILE Chi-restraints excluded: chain C5 residue 35 PHE Chi-restraints excluded: chain C5 residue 71 ASN Chi-restraints excluded: chain C5 residue 139 ILE Chi-restraints excluded: chain C8 residue 16 VAL Chi-restraints excluded: chain C8 residue 27 ILE Chi-restraints excluded: chain C8 residue 35 PHE Chi-restraints excluded: chain DB residue 16 VAL Chi-restraints excluded: chain DB residue 27 ILE Chi-restraints excluded: chain DB residue 169 ILE Chi-restraints excluded: chain DE residue 27 ILE Chi-restraints excluded: chain DE residue 35 PHE Chi-restraints excluded: chain DE residue 112 ASP Chi-restraints excluded: chain DH residue 19 ASP Chi-restraints excluded: chain DH residue 27 ILE Chi-restraints excluded: chain DH residue 40 SER Chi-restraints excluded: chain DH residue 124 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 572 optimal weight: 4.9990 chunk 369 optimal weight: 20.0000 chunk 552 optimal weight: 8.9990 chunk 278 optimal weight: 9.9990 chunk 181 optimal weight: 9.9990 chunk 179 optimal weight: 3.9990 chunk 588 optimal weight: 7.9990 chunk 630 optimal weight: 0.8980 chunk 457 optimal weight: 10.0000 chunk 86 optimal weight: 5.9990 chunk 727 optimal weight: 9.9990 overall best weight: 4.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 114 ASN V 101 ASN 4 52 ASN 4 115 HIS a 101 ASN d 101 ASN AK 52 ASN AK 101 ASN AN 101 ASN AQ 90 GLN AT 114 ASN AZ 52 ASN A8 114 ASN ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CQ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 52 ASN DE 114 ASN DH 90 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8240 moved from start: 0.8798 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 89580 Z= 0.316 Angle : 0.591 5.872 122880 Z= 0.332 Chirality : 0.045 0.215 13260 Planarity : 0.005 0.047 14460 Dihedral : 20.787 176.045 15060 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 3.92 % Allowed : 18.77 % Favored : 77.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.28 (0.09), residues: 9420 helix: 1.42 (0.08), residues: 4080 sheet: -0.30 (0.11), residues: 2100 loop : -1.00 (0.10), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRPCE 122 HIS 0.005 0.002 HISAT 146 PHE 0.018 0.002 PHECZ 131 TYR 0.016 0.002 TYRB2 64 ARG 0.006 0.000 ARG 7 127 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2177 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1857 time to evaluate : 6.954 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 35 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.8072 (m-80) REVERT: J 93 ASP cc_start: 0.9060 (t0) cc_final: 0.8853 (t70) REVERT: M 25 GLU cc_start: 0.6671 (tp30) cc_final: 0.6336 (tp30) REVERT: S 35 PHE cc_start: 0.8514 (OUTLIER) cc_final: 0.8205 (m-80) REVERT: S 48 LEU cc_start: 0.9356 (OUTLIER) cc_final: 0.9003 (mm) REVERT: Y 32 GLN cc_start: 0.8424 (OUTLIER) cc_final: 0.7955 (mp10) REVERT: Y 35 PHE cc_start: 0.8614 (OUTLIER) cc_final: 0.7981 (m-80) REVERT: 4 32 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.8167 (mp10) REVERT: 4 35 PHE cc_start: 0.8564 (OUTLIER) cc_final: 0.7982 (m-80) REVERT: 4 43 GLN cc_start: 0.8344 (OUTLIER) cc_final: 0.7421 (mp10) REVERT: 4 96 ASP cc_start: 0.8457 (p0) cc_final: 0.8240 (p0) REVERT: 7 43 GLN cc_start: 0.8505 (OUTLIER) cc_final: 0.7409 (mp10) REVERT: 7 161 ARG cc_start: 0.8840 (OUTLIER) cc_final: 0.8553 (ttm170) REVERT: a 32 GLN cc_start: 0.8303 (OUTLIER) cc_final: 0.8019 (mp10) REVERT: a 35 PHE cc_start: 0.8601 (OUTLIER) cc_final: 0.8247 (m-80) REVERT: a 93 ASP cc_start: 0.9047 (t0) cc_final: 0.8810 (t70) REVERT: d 32 GLN cc_start: 0.8313 (OUTLIER) cc_final: 0.7528 (mp10) REVERT: d 71 ASN cc_start: 0.8431 (OUTLIER) cc_final: 0.8115 (p0) REVERT: d 93 ASP cc_start: 0.9145 (t0) cc_final: 0.8897 (t70) REVERT: g 35 PHE cc_start: 0.8561 (OUTLIER) cc_final: 0.8194 (m-80) REVERT: m 35 PHE cc_start: 0.8595 (OUTLIER) cc_final: 0.8320 (m-80) REVERT: p 93 ASP cc_start: 0.9177 (t0) cc_final: 0.8437 (t0) REVERT: y 27 ILE cc_start: 0.8639 (tp) cc_final: 0.8365 (tp) REVERT: y 32 GLN cc_start: 0.8183 (mm-40) cc_final: 0.7910 (mm-40) REVERT: y 71 ASN cc_start: 0.8510 (OUTLIER) cc_final: 0.8252 (p0) REVERT: AE 27 ILE cc_start: 0.8655 (tp) cc_final: 0.8391 (tp) REVERT: AH 27 ILE cc_start: 0.8730 (tp) cc_final: 0.8413 (tp) REVERT: AH 35 PHE cc_start: 0.8560 (OUTLIER) cc_final: 0.7990 (m-80) REVERT: AK 27 ILE cc_start: 0.8561 (tp) cc_final: 0.8306 (tp) REVERT: AK 148 LYS cc_start: 0.9125 (mttp) cc_final: 0.8861 (mtpt) REVERT: AN 52 ASN cc_start: 0.9146 (t0) cc_final: 0.8903 (t0) REVERT: AN 93 ASP cc_start: 0.9139 (t70) cc_final: 0.8711 (t70) REVERT: AQ 27 ILE cc_start: 0.8715 (OUTLIER) cc_final: 0.8401 (tp) REVERT: AT 121 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7899 (mm-30) REVERT: AZ 35 PHE cc_start: 0.8556 (OUTLIER) cc_final: 0.8055 (m-80) REVERT: A5 96 ASP cc_start: 0.8580 (p0) cc_final: 0.8170 (p0) REVERT: A8 35 PHE cc_start: 0.8553 (OUTLIER) cc_final: 0.8173 (m-80) REVERT: A8 96 ASP cc_start: 0.8658 (p0) cc_final: 0.8217 (p0) REVERT: BE 169 ILE cc_start: 0.7555 (mp) cc_final: 0.7294 (mt) REVERT: BK 27 ILE cc_start: 0.8803 (OUTLIER) cc_final: 0.8453 (tp) REVERT: BN 27 ILE cc_start: 0.8650 (tp) cc_final: 0.8322 (tp) REVERT: BN 32 GLN cc_start: 0.8387 (OUTLIER) cc_final: 0.7800 (mp10) REVERT: BN 43 GLN cc_start: 0.8392 (OUTLIER) cc_final: 0.6726 (mp10) REVERT: BN 84 ARG cc_start: 0.8632 (OUTLIER) cc_final: 0.8195 (ttt-90) REVERT: BN 93 ASP cc_start: 0.9083 (t70) cc_final: 0.8724 (t70) REVERT: BN 161 ARG cc_start: 0.8956 (OUTLIER) cc_final: 0.7671 (ttm170) REVERT: BQ 32 GLN cc_start: 0.8275 (OUTLIER) cc_final: 0.7352 (mp10) REVERT: BQ 43 GLN cc_start: 0.8483 (OUTLIER) cc_final: 0.7437 (mt0) REVERT: BT 27 ILE cc_start: 0.8550 (tp) cc_final: 0.8308 (tp) REVERT: BT 35 PHE cc_start: 0.8639 (OUTLIER) cc_final: 0.8336 (m-80) REVERT: BT 71 ASN cc_start: 0.8488 (OUTLIER) cc_final: 0.8201 (p0) REVERT: BW 93 ASP cc_start: 0.9137 (t0) cc_final: 0.8869 (t70) REVERT: B2 93 ASP cc_start: 0.9104 (t0) cc_final: 0.8768 (t70) REVERT: B5 35 PHE cc_start: 0.8577 (OUTLIER) cc_final: 0.7662 (m-80) REVERT: CB 27 ILE cc_start: 0.8673 (tp) cc_final: 0.8305 (tp) REVERT: CB 35 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8032 (m-80) REVERT: CB 121 GLU cc_start: 0.8272 (mm-30) cc_final: 0.8054 (mm-30) REVERT: CE 48 LEU cc_start: 0.9319 (OUTLIER) cc_final: 0.9032 (mm) REVERT: CE 93 ASP cc_start: 0.9057 (t0) cc_final: 0.8771 (t70) REVERT: CN 27 ILE cc_start: 0.8593 (tp) cc_final: 0.8200 (tp) REVERT: CQ 93 ASP cc_start: 0.9095 (t0) cc_final: 0.8829 (t70) REVERT: CT 27 ILE cc_start: 0.8734 (tp) cc_final: 0.8440 (tp) REVERT: CT 36 LYS cc_start: 0.8285 (tppt) cc_final: 0.8014 (mmmt) REVERT: CW 93 ASP cc_start: 0.9117 (t0) cc_final: 0.8493 (t0) REVERT: CZ 27 ILE cc_start: 0.8813 (OUTLIER) cc_final: 0.8511 (tp) REVERT: CZ 102 GLU cc_start: 0.6881 (tp30) cc_final: 0.5657 (tp30) REVERT: C5 35 PHE cc_start: 0.8518 (OUTLIER) cc_final: 0.8286 (m-80) REVERT: C5 100 ASP cc_start: 0.7844 (p0) cc_final: 0.7639 (p0) REVERT: C8 35 PHE cc_start: 0.8584 (OUTLIER) cc_final: 0.7947 (m-80) REVERT: C8 62 GLU cc_start: 0.8509 (mt-10) cc_final: 0.8275 (mt-10) REVERT: DH 96 ASP cc_start: 0.8573 (p0) cc_final: 0.8227 (p0) outliers start: 320 outliers final: 251 residues processed: 2031 average time/residue: 0.7242 time to fit residues: 2590.7345 Evaluate side-chains 2120 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 287 poor density : 1833 time to evaluate : 6.801 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ILE Chi-restraints excluded: chain A residue 35 PHE Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain D residue 16 VAL Chi-restraints excluded: chain D residue 19 ASP Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 71 ASN Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 139 ILE Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 27 ILE Chi-restraints excluded: chain G residue 35 PHE Chi-restraints excluded: chain J residue 19 ASP Chi-restraints excluded: chain J residue 27 ILE Chi-restraints excluded: chain J residue 35 PHE Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain J residue 169 ILE Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 35 PHE Chi-restraints excluded: chain M residue 40 SER Chi-restraints excluded: chain M residue 102 GLU Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain P residue 19 ASP Chi-restraints excluded: chain P residue 27 ILE Chi-restraints excluded: chain P residue 40 SER Chi-restraints excluded: chain P residue 96 ASP Chi-restraints excluded: chain P residue 102 GLU Chi-restraints excluded: chain S residue 27 ILE Chi-restraints excluded: chain S residue 35 PHE Chi-restraints excluded: chain S residue 40 SER Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 71 ASN Chi-restraints excluded: chain S residue 139 ILE Chi-restraints excluded: chain V residue 7 THR Chi-restraints excluded: chain V residue 35 PHE Chi-restraints excluded: chain V residue 40 SER Chi-restraints excluded: chain V residue 71 ASN Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain Y residue 7 THR Chi-restraints excluded: chain Y residue 19 ASP Chi-restraints excluded: chain Y residue 27 ILE Chi-restraints excluded: chain Y residue 32 GLN Chi-restraints excluded: chain Y residue 35 PHE Chi-restraints excluded: chain Y residue 120 THR Chi-restraints excluded: chain 1 residue 7 THR Chi-restraints excluded: chain 1 residue 35 PHE Chi-restraints excluded: chain 1 residue 79 VAL Chi-restraints excluded: chain 1 residue 120 THR Chi-restraints excluded: chain 1 residue 140 THR Chi-restraints excluded: chain 1 residue 169 ILE Chi-restraints excluded: chain 4 residue 7 THR Chi-restraints excluded: chain 4 residue 32 GLN Chi-restraints excluded: chain 4 residue 35 PHE Chi-restraints excluded: chain 4 residue 43 GLN Chi-restraints excluded: chain 4 residue 80 ASP Chi-restraints excluded: chain 4 residue 120 THR Chi-restraints excluded: chain 4 residue 139 ILE Chi-restraints excluded: chain 4 residue 140 THR Chi-restraints excluded: chain 7 residue 7 THR Chi-restraints excluded: chain 7 residue 18 MET Chi-restraints excluded: chain 7 residue 43 GLN Chi-restraints excluded: chain 7 residue 79 VAL Chi-restraints excluded: chain 7 residue 108 ILE Chi-restraints excluded: chain 7 residue 120 THR Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain 7 residue 161 ARG Chi-restraints excluded: chain a residue 32 GLN Chi-restraints excluded: chain a residue 35 PHE Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 108 ILE Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain d residue 32 GLN Chi-restraints excluded: chain d residue 48 LEU Chi-restraints excluded: chain d residue 71 ASN Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 35 PHE Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 124 ASP Chi-restraints excluded: chain j residue 35 PHE Chi-restraints excluded: chain j residue 119 VAL Chi-restraints excluded: chain j residue 120 THR Chi-restraints excluded: chain j residue 124 ASP Chi-restraints excluded: chain m residue 19 ASP Chi-restraints excluded: chain m residue 35 PHE Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 120 THR Chi-restraints excluded: chain m residue 169 ILE Chi-restraints excluded: chain p residue 18 MET Chi-restraints excluded: chain p residue 71 ASN Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain s residue 71 ASN Chi-restraints excluded: chain s residue 108 ILE Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 120 THR Chi-restraints excluded: chain s residue 124 ASP Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain y residue 35 PHE Chi-restraints excluded: chain y residue 48 LEU Chi-restraints excluded: chain y residue 71 ASN Chi-restraints excluded: chain y residue 120 THR Chi-restraints excluded: chain y residue 124 ASP Chi-restraints excluded: chain AB residue 89 ASN Chi-restraints excluded: chain AB residue 120 THR Chi-restraints excluded: chain AE residue 63 ILE Chi-restraints excluded: chain AE residue 119 VAL Chi-restraints excluded: chain AE residue 120 THR Chi-restraints excluded: chain AH residue 35 PHE Chi-restraints excluded: chain AH residue 119 VAL Chi-restraints excluded: chain AK residue 35 PHE Chi-restraints excluded: chain AK residue 169 ILE Chi-restraints excluded: chain AN residue 7 THR Chi-restraints excluded: chain AN residue 27 ILE Chi-restraints excluded: chain AN residue 35 PHE Chi-restraints excluded: chain AN residue 119 VAL Chi-restraints excluded: chain AN residue 124 ASP Chi-restraints excluded: chain AN residue 139 ILE Chi-restraints excluded: chain AQ residue 7 THR Chi-restraints excluded: chain AQ residue 27 ILE Chi-restraints excluded: chain AQ residue 35 PHE Chi-restraints excluded: chain AQ residue 100 ASP Chi-restraints excluded: chain AT residue 27 ILE Chi-restraints excluded: chain AT residue 41 ASP Chi-restraints excluded: chain AT residue 119 VAL Chi-restraints excluded: chain AT residue 139 ILE Chi-restraints excluded: chain AW residue 16 VAL Chi-restraints excluded: chain AW residue 27 ILE Chi-restraints excluded: chain AW residue 35 PHE Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 124 ASP Chi-restraints excluded: chain AZ residue 16 VAL Chi-restraints excluded: chain AZ residue 27 ILE Chi-restraints excluded: chain AZ residue 35 PHE Chi-restraints excluded: chain AZ residue 124 ASP Chi-restraints excluded: chain A2 residue 16 VAL Chi-restraints excluded: chain A2 residue 19 ASP Chi-restraints excluded: chain A2 residue 27 ILE Chi-restraints excluded: chain A2 residue 35 PHE Chi-restraints excluded: chain A2 residue 96 ASP Chi-restraints excluded: chain A2 residue 119 VAL Chi-restraints excluded: chain A2 residue 124 ASP Chi-restraints excluded: chain A2 residue 140 THR Chi-restraints excluded: chain A5 residue 19 ASP Chi-restraints excluded: chain A5 residue 27 ILE Chi-restraints excluded: chain A5 residue 35 PHE Chi-restraints excluded: chain A5 residue 40 SER Chi-restraints excluded: chain A8 residue 35 PHE Chi-restraints excluded: chain A8 residue 124 ASP Chi-restraints excluded: chain BB residue 19 ASP Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 SER Chi-restraints excluded: chain BB residue 79 VAL Chi-restraints excluded: chain BB residue 96 ASP Chi-restraints excluded: chain BE residue 7 THR Chi-restraints excluded: chain BE residue 19 ASP Chi-restraints excluded: chain BE residue 27 ILE Chi-restraints excluded: chain BE residue 40 SER Chi-restraints excluded: chain BE residue 71 ASN Chi-restraints excluded: chain BE residue 120 THR Chi-restraints excluded: chain BH residue 7 THR Chi-restraints excluded: chain BH residue 35 PHE Chi-restraints excluded: chain BH residue 40 SER Chi-restraints excluded: chain BH residue 60 THR Chi-restraints excluded: chain BH residue 120 THR Chi-restraints excluded: chain BK residue 7 THR Chi-restraints excluded: chain BK residue 27 ILE Chi-restraints excluded: chain BK residue 79 VAL Chi-restraints excluded: chain BK residue 80 ASP Chi-restraints excluded: chain BK residue 119 VAL Chi-restraints excluded: chain BK residue 120 THR Chi-restraints excluded: chain BK residue 124 ASP Chi-restraints excluded: chain BK residue 169 ILE Chi-restraints excluded: chain BN residue 7 THR Chi-restraints excluded: chain BN residue 32 GLN Chi-restraints excluded: chain BN residue 35 PHE Chi-restraints excluded: chain BN residue 43 GLN Chi-restraints excluded: chain BN residue 79 VAL Chi-restraints excluded: chain BN residue 80 ASP Chi-restraints excluded: chain BN residue 84 ARG Chi-restraints excluded: chain BN residue 108 ILE Chi-restraints excluded: chain BN residue 120 THR Chi-restraints excluded: chain BN residue 124 ASP Chi-restraints excluded: chain BN residue 161 ARG Chi-restraints excluded: chain BQ residue 32 GLN Chi-restraints excluded: chain BQ residue 43 GLN Chi-restraints excluded: chain BQ residue 71 ASN Chi-restraints excluded: chain BQ residue 79 VAL Chi-restraints excluded: chain BQ residue 80 ASP Chi-restraints excluded: chain BQ residue 96 ASP Chi-restraints excluded: chain BQ residue 108 ILE Chi-restraints excluded: chain BQ residue 119 VAL Chi-restraints excluded: chain BQ residue 120 THR Chi-restraints excluded: chain BQ residue 124 ASP Chi-restraints excluded: chain BT residue 7 THR Chi-restraints excluded: chain BT residue 35 PHE Chi-restraints excluded: chain BT residue 71 ASN Chi-restraints excluded: chain BT residue 108 ILE Chi-restraints excluded: chain BT residue 120 THR Chi-restraints excluded: chain BT residue 124 ASP Chi-restraints excluded: chain BT residue 140 THR Chi-restraints excluded: chain BW residue 35 PHE Chi-restraints excluded: chain BW residue 80 ASP Chi-restraints excluded: chain BW residue 119 VAL Chi-restraints excluded: chain BW residue 120 THR Chi-restraints excluded: chain BW residue 124 ASP Chi-restraints excluded: chain BW residue 169 ILE Chi-restraints excluded: chain BZ residue 16 VAL Chi-restraints excluded: chain BZ residue 35 PHE Chi-restraints excluded: chain BZ residue 71 ASN Chi-restraints excluded: chain BZ residue 80 ASP Chi-restraints excluded: chain BZ residue 119 VAL Chi-restraints excluded: chain BZ residue 120 THR Chi-restraints excluded: chain BZ residue 124 ASP Chi-restraints excluded: chain B2 residue 7 THR Chi-restraints excluded: chain B2 residue 35 PHE Chi-restraints excluded: chain B2 residue 95 MET Chi-restraints excluded: chain B2 residue 108 ILE Chi-restraints excluded: chain B2 residue 120 THR Chi-restraints excluded: chain B2 residue 124 ASP Chi-restraints excluded: chain B5 residue 35 PHE Chi-restraints excluded: chain B5 residue 71 ASN Chi-restraints excluded: chain B5 residue 80 ASP Chi-restraints excluded: chain B5 residue 95 MET Chi-restraints excluded: chain B5 residue 120 THR Chi-restraints excluded: chain B5 residue 124 ASP Chi-restraints excluded: chain B8 residue 35 PHE Chi-restraints excluded: chain B8 residue 120 THR Chi-restraints excluded: chain B8 residue 124 ASP Chi-restraints excluded: chain CB residue 35 PHE Chi-restraints excluded: chain CB residue 120 THR Chi-restraints excluded: chain CB residue 124 ASP Chi-restraints excluded: chain CE residue 35 PHE Chi-restraints excluded: chain CE residue 48 LEU Chi-restraints excluded: chain CE residue 79 VAL Chi-restraints excluded: chain CE residue 120 THR Chi-restraints excluded: chain CE residue 124 ASP Chi-restraints excluded: chain CH residue 27 ILE Chi-restraints excluded: chain CH residue 35 PHE Chi-restraints excluded: chain CH residue 63 ILE Chi-restraints excluded: chain CH residue 71 ASN Chi-restraints excluded: chain CH residue 120 THR Chi-restraints excluded: chain CK residue 63 ILE Chi-restraints excluded: chain CK residue 89 ASN Chi-restraints excluded: chain CK residue 120 THR Chi-restraints excluded: chain CN residue 35 PHE Chi-restraints excluded: chain CN residue 119 VAL Chi-restraints excluded: chain CN residue 120 THR Chi-restraints excluded: chain CQ residue 35 PHE Chi-restraints excluded: chain CQ residue 63 ILE Chi-restraints excluded: chain CQ residue 79 VAL Chi-restraints excluded: chain CQ residue 89 ASN Chi-restraints excluded: chain CT residue 71 ASN Chi-restraints excluded: chain CT residue 102 GLU Chi-restraints excluded: chain CT residue 124 ASP Chi-restraints excluded: chain CT residue 169 ILE Chi-restraints excluded: chain CW residue 7 THR Chi-restraints excluded: chain CZ residue 7 THR Chi-restraints excluded: chain CZ residue 19 ASP Chi-restraints excluded: chain CZ residue 27 ILE Chi-restraints excluded: chain C2 residue 7 THR Chi-restraints excluded: chain C2 residue 16 VAL Chi-restraints excluded: chain C2 residue 27 ILE Chi-restraints excluded: chain C2 residue 71 ASN Chi-restraints excluded: chain C5 residue 19 ASP Chi-restraints excluded: chain C5 residue 27 ILE Chi-restraints excluded: chain C5 residue 35 PHE Chi-restraints excluded: chain C5 residue 71 ASN Chi-restraints excluded: chain C5 residue 139 ILE Chi-restraints excluded: chain C8 residue 16 VAL Chi-restraints excluded: chain C8 residue 27 ILE Chi-restraints excluded: chain C8 residue 35 PHE Chi-restraints excluded: chain DB residue 16 VAL Chi-restraints excluded: chain DB residue 27 ILE Chi-restraints excluded: chain DB residue 119 VAL Chi-restraints excluded: chain DB residue 169 ILE Chi-restraints excluded: chain DE residue 27 ILE Chi-restraints excluded: chain DE residue 35 PHE Chi-restraints excluded: chain DE residue 112 ASP Chi-restraints excluded: chain DH residue 19 ASP Chi-restraints excluded: chain DH residue 27 ILE Chi-restraints excluded: chain DH residue 40 SER Chi-restraints excluded: chain DH residue 124 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 841 optimal weight: 3.9990 chunk 886 optimal weight: 3.9990 chunk 808 optimal weight: 10.0000 chunk 862 optimal weight: 1.9990 chunk 518 optimal weight: 7.9990 chunk 375 optimal weight: 8.9990 chunk 677 optimal weight: 4.9990 chunk 264 optimal weight: 6.9990 chunk 779 optimal weight: 2.9990 chunk 815 optimal weight: 1.9990 chunk 859 optimal weight: 2.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 101 ASN V 101 ASN ** 4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 115 HIS g 91 GLN v 101 ASN AN 52 ASN AQ 90 GLN AT 114 ASN A2 101 ASN ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 52 ASN DE 114 ASN DH 90 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8188 moved from start: 0.8893 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 89580 Z= 0.220 Angle : 0.548 6.251 122880 Z= 0.309 Chirality : 0.043 0.207 13260 Planarity : 0.004 0.046 14460 Dihedral : 20.841 176.012 15060 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 6.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.54 % Favored : 97.46 % Rotamer: Outliers : 3.58 % Allowed : 19.35 % Favored : 77.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.09), residues: 9420 helix: 1.58 (0.09), residues: 4080 sheet: -0.22 (0.11), residues: 2100 loop : -0.91 (0.10), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRPCE 122 HIS 0.004 0.001 HISA8 146 PHE 0.018 0.002 PHECQ 131 TYR 0.015 0.002 TYRB2 64 ARG 0.006 0.000 ARG 7 127 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2194 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 1902 time to evaluate : 6.936 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: G 35 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.8066 (m-80) REVERT: M 25 GLU cc_start: 0.6644 (tp30) cc_final: 0.6396 (tp30) REVERT: P 96 ASP cc_start: 0.8575 (OUTLIER) cc_final: 0.8033 (p0) REVERT: P 121 GLU cc_start: 0.8062 (mm-30) cc_final: 0.7828 (mm-30) REVERT: S 35 PHE cc_start: 0.8463 (OUTLIER) cc_final: 0.8178 (m-80) REVERT: S 48 LEU cc_start: 0.9332 (OUTLIER) cc_final: 0.8962 (mm) REVERT: S 121 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7777 (mm-30) REVERT: V 27 ILE cc_start: 0.8533 (tp) cc_final: 0.8308 (tp) REVERT: Y 32 GLN cc_start: 0.8404 (OUTLIER) cc_final: 0.7949 (mp10) REVERT: Y 35 PHE cc_start: 0.8577 (OUTLIER) cc_final: 0.7971 (m-80) REVERT: 4 32 GLN cc_start: 0.8475 (OUTLIER) cc_final: 0.8166 (mp10) REVERT: 4 35 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.7929 (m-80) REVERT: 4 96 ASP cc_start: 0.8276 (p0) cc_final: 0.7776 (p0) REVERT: 7 43 GLN cc_start: 0.8394 (OUTLIER) cc_final: 0.7319 (mp10) REVERT: 7 161 ARG cc_start: 0.8828 (OUTLIER) cc_final: 0.8566 (ttm170) REVERT: a 32 GLN cc_start: 0.8254 (OUTLIER) cc_final: 0.8012 (mp10) REVERT: a 35 PHE cc_start: 0.8591 (OUTLIER) cc_final: 0.8243 (m-80) REVERT: a 93 ASP cc_start: 0.9022 (t0) cc_final: 0.8794 (t70) REVERT: d 32 GLN cc_start: 0.8286 (OUTLIER) cc_final: 0.7487 (mp10) REVERT: d 71 ASN cc_start: 0.8333 (OUTLIER) cc_final: 0.8079 (p0) REVERT: d 93 ASP cc_start: 0.9140 (t0) cc_final: 0.8882 (t70) REVERT: g 35 PHE cc_start: 0.8500 (OUTLIER) cc_final: 0.8131 (m-80) REVERT: m 35 PHE cc_start: 0.8523 (OUTLIER) cc_final: 0.8281 (m-80) REVERT: p 93 ASP cc_start: 0.9153 (t0) cc_final: 0.8865 (t70) REVERT: p 150 MET cc_start: 0.8732 (mmm) cc_final: 0.8499 (mmm) REVERT: y 27 ILE cc_start: 0.8601 (tp) cc_final: 0.8333 (tp) REVERT: y 32 GLN cc_start: 0.8165 (mm-40) cc_final: 0.7886 (mm-40) REVERT: AB 52 ASN cc_start: 0.9030 (t0) cc_final: 0.8734 (t0) REVERT: AE 27 ILE cc_start: 0.8625 (tp) cc_final: 0.8351 (tp) REVERT: AH 27 ILE cc_start: 0.8662 (tp) cc_final: 0.8354 (tp) REVERT: AH 35 PHE cc_start: 0.8504 (OUTLIER) cc_final: 0.7907 (m-80) REVERT: AK 27 ILE cc_start: 0.8498 (tp) cc_final: 0.8212 (tp) REVERT: AK 148 LYS cc_start: 0.9071 (mttp) cc_final: 0.8769 (mtpt) REVERT: AN 93 ASP cc_start: 0.9129 (t70) cc_final: 0.8715 (t70) REVERT: AQ 27 ILE cc_start: 0.8669 (OUTLIER) cc_final: 0.8354 (tp) REVERT: AT 121 GLU cc_start: 0.8132 (mm-30) cc_final: 0.7895 (mm-30) REVERT: AZ 35 PHE cc_start: 0.8527 (OUTLIER) cc_final: 0.8076 (m-80) REVERT: A5 96 ASP cc_start: 0.8451 (p0) cc_final: 0.8097 (p0) REVERT: A8 35 PHE cc_start: 0.8506 (OUTLIER) cc_final: 0.8148 (m-80) REVERT: A8 96 ASP cc_start: 0.8566 (p0) cc_final: 0.8127 (p0) REVERT: BB 48 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.8978 (mm) REVERT: BE 169 ILE cc_start: 0.7580 (mp) cc_final: 0.7312 (mt) REVERT: BH 27 ILE cc_start: 0.8720 (tp) cc_final: 0.8350 (tp) REVERT: BH 96 ASP cc_start: 0.8093 (p0) cc_final: 0.7877 (p0) REVERT: BK 27 ILE cc_start: 0.8732 (tp) cc_final: 0.8412 (tp) REVERT: BK 35 PHE cc_start: 0.8491 (OUTLIER) cc_final: 0.8276 (m-80) REVERT: BK 96 ASP cc_start: 0.8119 (p0) cc_final: 0.7902 (p0) REVERT: BN 27 ILE cc_start: 0.8554 (tp) cc_final: 0.8160 (tp) REVERT: BN 32 GLN cc_start: 0.8342 (OUTLIER) cc_final: 0.7791 (mp10) REVERT: BN 43 GLN cc_start: 0.8285 (OUTLIER) cc_final: 0.6668 (mp10) REVERT: BN 84 ARG cc_start: 0.8604 (OUTLIER) cc_final: 0.8194 (ttt-90) REVERT: BN 93 ASP cc_start: 0.9057 (t70) cc_final: 0.8682 (t70) REVERT: BN 161 ARG cc_start: 0.8932 (OUTLIER) cc_final: 0.7658 (ttm170) REVERT: BQ 32 GLN cc_start: 0.8254 (OUTLIER) cc_final: 0.7264 (mp10) REVERT: BQ 43 GLN cc_start: 0.8353 (OUTLIER) cc_final: 0.7397 (mt0) REVERT: BT 27 ILE cc_start: 0.8485 (tp) cc_final: 0.8252 (tp) REVERT: BT 35 PHE cc_start: 0.8594 (OUTLIER) cc_final: 0.8262 (m-80) REVERT: BT 71 ASN cc_start: 0.8393 (OUTLIER) cc_final: 0.8176 (p0) REVERT: BW 93 ASP cc_start: 0.9116 (t0) cc_final: 0.8852 (t70) REVERT: B5 27 ILE cc_start: 0.8506 (tp) cc_final: 0.8158 (tp) REVERT: B5 35 PHE cc_start: 0.8557 (OUTLIER) cc_final: 0.7686 (m-80) REVERT: CB 27 ILE cc_start: 0.8592 (tp) cc_final: 0.8224 (tp) REVERT: CB 35 PHE cc_start: 0.8514 (OUTLIER) cc_final: 0.8061 (m-80) REVERT: CB 121 GLU cc_start: 0.8256 (mm-30) cc_final: 0.8048 (mm-30) REVERT: CE 48 LEU cc_start: 0.9325 (OUTLIER) cc_final: 0.9021 (mm) REVERT: CE 71 ASN cc_start: 0.8483 (OUTLIER) cc_final: 0.8120 (p0) REVERT: CE 93 ASP cc_start: 0.9057 (t0) cc_final: 0.8782 (t70) REVERT: CN 27 ILE cc_start: 0.8547 (tp) cc_final: 0.8163 (tp) REVERT: CQ 27 ILE cc_start: 0.8617 (tp) cc_final: 0.8275 (tp) REVERT: CQ 93 ASP cc_start: 0.9087 (t0) cc_final: 0.8819 (t70) REVERT: CT 27 ILE cc_start: 0.8669 (tp) cc_final: 0.8394 (tp) REVERT: CT 36 LYS cc_start: 0.8264 (tppt) cc_final: 0.7996 (mmmt) REVERT: CW 93 ASP cc_start: 0.9100 (t0) cc_final: 0.8494 (t0) REVERT: CZ 27 ILE cc_start: 0.8734 (tp) cc_final: 0.8441 (tp) REVERT: C5 35 PHE cc_start: 0.8490 (OUTLIER) cc_final: 0.8256 (m-80) REVERT: C8 35 PHE cc_start: 0.8560 (OUTLIER) cc_final: 0.7964 (m-80) REVERT: C8 62 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8272 (mt-10) REVERT: DH 96 ASP cc_start: 0.8467 (p0) cc_final: 0.8031 (p0) outliers start: 292 outliers final: 225 residues processed: 2058 average time/residue: 0.7313 time to fit residues: 2656.1896 Evaluate side-chains 2129 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1868 time to evaluate : 6.816 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ILE Chi-restraints excluded: chain A residue 35 PHE Chi-restraints excluded: chain D residue 16 VAL Chi-restraints excluded: chain D residue 19 ASP Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 71 ASN Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 27 ILE Chi-restraints excluded: chain G residue 35 PHE Chi-restraints excluded: chain J residue 19 ASP Chi-restraints excluded: chain J residue 27 ILE Chi-restraints excluded: chain J residue 35 PHE Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain J residue 169 ILE Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 35 PHE Chi-restraints excluded: chain M residue 40 SER Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain P residue 19 ASP Chi-restraints excluded: chain P residue 27 ILE Chi-restraints excluded: chain P residue 40 SER Chi-restraints excluded: chain P residue 96 ASP Chi-restraints excluded: chain S residue 27 ILE Chi-restraints excluded: chain S residue 35 PHE Chi-restraints excluded: chain S residue 40 SER Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 71 ASN Chi-restraints excluded: chain V residue 7 THR Chi-restraints excluded: chain V residue 35 PHE Chi-restraints excluded: chain V residue 40 SER Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain Y residue 19 ASP Chi-restraints excluded: chain Y residue 27 ILE Chi-restraints excluded: chain Y residue 32 GLN Chi-restraints excluded: chain Y residue 35 PHE Chi-restraints excluded: chain Y residue 120 THR Chi-restraints excluded: chain 1 residue 7 THR Chi-restraints excluded: chain 1 residue 35 PHE Chi-restraints excluded: chain 1 residue 79 VAL Chi-restraints excluded: chain 1 residue 120 THR Chi-restraints excluded: chain 1 residue 140 THR Chi-restraints excluded: chain 1 residue 169 ILE Chi-restraints excluded: chain 4 residue 7 THR Chi-restraints excluded: chain 4 residue 32 GLN Chi-restraints excluded: chain 4 residue 35 PHE Chi-restraints excluded: chain 4 residue 80 ASP Chi-restraints excluded: chain 4 residue 120 THR Chi-restraints excluded: chain 4 residue 140 THR Chi-restraints excluded: chain 7 residue 7 THR Chi-restraints excluded: chain 7 residue 43 GLN Chi-restraints excluded: chain 7 residue 108 ILE Chi-restraints excluded: chain 7 residue 119 VAL Chi-restraints excluded: chain 7 residue 120 THR Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain 7 residue 161 ARG Chi-restraints excluded: chain a residue 32 GLN Chi-restraints excluded: chain a residue 35 PHE Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 108 ILE Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain d residue 32 GLN Chi-restraints excluded: chain d residue 71 ASN Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 35 PHE Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 124 ASP Chi-restraints excluded: chain j residue 35 PHE Chi-restraints excluded: chain j residue 120 THR Chi-restraints excluded: chain j residue 124 ASP Chi-restraints excluded: chain m residue 35 PHE Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 120 THR Chi-restraints excluded: chain m residue 169 ILE Chi-restraints excluded: chain p residue 18 MET Chi-restraints excluded: chain p residue 71 ASN Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain s residue 71 ASN Chi-restraints excluded: chain s residue 108 ILE Chi-restraints excluded: chain s residue 120 THR Chi-restraints excluded: chain s residue 124 ASP Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain y residue 48 LEU Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 120 THR Chi-restraints excluded: chain y residue 124 ASP Chi-restraints excluded: chain AB residue 89 ASN Chi-restraints excluded: chain AE residue 7 THR Chi-restraints excluded: chain AE residue 63 ILE Chi-restraints excluded: chain AE residue 119 VAL Chi-restraints excluded: chain AH residue 35 PHE Chi-restraints excluded: chain AH residue 71 ASN Chi-restraints excluded: chain AK residue 35 PHE Chi-restraints excluded: chain AK residue 169 ILE Chi-restraints excluded: chain AN residue 7 THR Chi-restraints excluded: chain AN residue 27 ILE Chi-restraints excluded: chain AN residue 35 PHE Chi-restraints excluded: chain AN residue 119 VAL Chi-restraints excluded: chain AN residue 124 ASP Chi-restraints excluded: chain AQ residue 27 ILE Chi-restraints excluded: chain AQ residue 100 ASP Chi-restraints excluded: chain AT residue 27 ILE Chi-restraints excluded: chain AT residue 41 ASP Chi-restraints excluded: chain AT residue 119 VAL Chi-restraints excluded: chain AW residue 16 VAL Chi-restraints excluded: chain AW residue 27 ILE Chi-restraints excluded: chain AW residue 35 PHE Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 124 ASP Chi-restraints excluded: chain AZ residue 16 VAL Chi-restraints excluded: chain AZ residue 27 ILE Chi-restraints excluded: chain AZ residue 35 PHE Chi-restraints excluded: chain AZ residue 124 ASP Chi-restraints excluded: chain A2 residue 16 VAL Chi-restraints excluded: chain A2 residue 19 ASP Chi-restraints excluded: chain A2 residue 27 ILE Chi-restraints excluded: chain A2 residue 35 PHE Chi-restraints excluded: chain A2 residue 96 ASP Chi-restraints excluded: chain A2 residue 124 ASP Chi-restraints excluded: chain A2 residue 140 THR Chi-restraints excluded: chain A5 residue 19 ASP Chi-restraints excluded: chain A5 residue 27 ILE Chi-restraints excluded: chain A5 residue 35 PHE Chi-restraints excluded: chain A5 residue 40 SER Chi-restraints excluded: chain A8 residue 35 PHE Chi-restraints excluded: chain A8 residue 124 ASP Chi-restraints excluded: chain BB residue 19 ASP Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 SER Chi-restraints excluded: chain BB residue 48 LEU Chi-restraints excluded: chain BB residue 79 VAL Chi-restraints excluded: chain BB residue 96 ASP Chi-restraints excluded: chain BE residue 7 THR Chi-restraints excluded: chain BE residue 27 ILE Chi-restraints excluded: chain BE residue 40 SER Chi-restraints excluded: chain BE residue 71 ASN Chi-restraints excluded: chain BE residue 120 THR Chi-restraints excluded: chain BH residue 7 THR Chi-restraints excluded: chain BH residue 35 PHE Chi-restraints excluded: chain BH residue 40 SER Chi-restraints excluded: chain BH residue 60 THR Chi-restraints excluded: chain BH residue 120 THR Chi-restraints excluded: chain BK residue 35 PHE Chi-restraints excluded: chain BK residue 79 VAL Chi-restraints excluded: chain BK residue 80 ASP Chi-restraints excluded: chain BK residue 119 VAL Chi-restraints excluded: chain BK residue 120 THR Chi-restraints excluded: chain BK residue 124 ASP Chi-restraints excluded: chain BK residue 169 ILE Chi-restraints excluded: chain BN residue 7 THR Chi-restraints excluded: chain BN residue 32 GLN Chi-restraints excluded: chain BN residue 35 PHE Chi-restraints excluded: chain BN residue 43 GLN Chi-restraints excluded: chain BN residue 79 VAL Chi-restraints excluded: chain BN residue 80 ASP Chi-restraints excluded: chain BN residue 84 ARG Chi-restraints excluded: chain BN residue 108 ILE Chi-restraints excluded: chain BN residue 120 THR Chi-restraints excluded: chain BN residue 124 ASP Chi-restraints excluded: chain BN residue 161 ARG Chi-restraints excluded: chain BQ residue 32 GLN Chi-restraints excluded: chain BQ residue 43 GLN Chi-restraints excluded: chain BQ residue 71 ASN Chi-restraints excluded: chain BQ residue 79 VAL Chi-restraints excluded: chain BQ residue 80 ASP Chi-restraints excluded: chain BQ residue 96 ASP Chi-restraints excluded: chain BQ residue 108 ILE Chi-restraints excluded: chain BQ residue 119 VAL Chi-restraints excluded: chain BQ residue 120 THR Chi-restraints excluded: chain BQ residue 124 ASP Chi-restraints excluded: chain BT residue 7 THR Chi-restraints excluded: chain BT residue 35 PHE Chi-restraints excluded: chain BT residue 71 ASN Chi-restraints excluded: chain BT residue 108 ILE Chi-restraints excluded: chain BT residue 120 THR Chi-restraints excluded: chain BT residue 124 ASP Chi-restraints excluded: chain BT residue 140 THR Chi-restraints excluded: chain BW residue 80 ASP Chi-restraints excluded: chain BW residue 119 VAL Chi-restraints excluded: chain BW residue 120 THR Chi-restraints excluded: chain BW residue 124 ASP Chi-restraints excluded: chain BW residue 169 ILE Chi-restraints excluded: chain BZ residue 16 VAL Chi-restraints excluded: chain BZ residue 35 PHE Chi-restraints excluded: chain BZ residue 80 ASP Chi-restraints excluded: chain BZ residue 120 THR Chi-restraints excluded: chain BZ residue 124 ASP Chi-restraints excluded: chain B2 residue 7 THR Chi-restraints excluded: chain B2 residue 35 PHE Chi-restraints excluded: chain B2 residue 71 ASN Chi-restraints excluded: chain B2 residue 108 ILE Chi-restraints excluded: chain B2 residue 120 THR Chi-restraints excluded: chain B2 residue 124 ASP Chi-restraints excluded: chain B5 residue 18 MET Chi-restraints excluded: chain B5 residue 35 PHE Chi-restraints excluded: chain B5 residue 71 ASN Chi-restraints excluded: chain B5 residue 80 ASP Chi-restraints excluded: chain B5 residue 95 MET Chi-restraints excluded: chain B5 residue 120 THR Chi-restraints excluded: chain B5 residue 124 ASP Chi-restraints excluded: chain B8 residue 35 PHE Chi-restraints excluded: chain B8 residue 119 VAL Chi-restraints excluded: chain B8 residue 120 THR Chi-restraints excluded: chain B8 residue 124 ASP Chi-restraints excluded: chain CB residue 35 PHE Chi-restraints excluded: chain CB residue 120 THR Chi-restraints excluded: chain CB residue 124 ASP Chi-restraints excluded: chain CE residue 35 PHE Chi-restraints excluded: chain CE residue 48 LEU Chi-restraints excluded: chain CE residue 71 ASN Chi-restraints excluded: chain CE residue 79 VAL Chi-restraints excluded: chain CE residue 119 VAL Chi-restraints excluded: chain CE residue 120 THR Chi-restraints excluded: chain CE residue 124 ASP Chi-restraints excluded: chain CH residue 35 PHE Chi-restraints excluded: chain CH residue 63 ILE Chi-restraints excluded: chain CH residue 71 ASN Chi-restraints excluded: chain CH residue 120 THR Chi-restraints excluded: chain CK residue 63 ILE Chi-restraints excluded: chain CK residue 120 THR Chi-restraints excluded: chain CN residue 35 PHE Chi-restraints excluded: chain CN residue 119 VAL Chi-restraints excluded: chain CQ residue 35 PHE Chi-restraints excluded: chain CQ residue 63 ILE Chi-restraints excluded: chain CQ residue 79 VAL Chi-restraints excluded: chain CQ residue 89 ASN Chi-restraints excluded: chain CQ residue 119 VAL Chi-restraints excluded: chain CT residue 71 ASN Chi-restraints excluded: chain CT residue 119 VAL Chi-restraints excluded: chain CT residue 124 ASP Chi-restraints excluded: chain CT residue 169 ILE Chi-restraints excluded: chain CW residue 7 THR Chi-restraints excluded: chain CZ residue 7 THR Chi-restraints excluded: chain CZ residue 19 ASP Chi-restraints excluded: chain CZ residue 71 ASN Chi-restraints excluded: chain C2 residue 16 VAL Chi-restraints excluded: chain C2 residue 27 ILE Chi-restraints excluded: chain C2 residue 71 ASN Chi-restraints excluded: chain C5 residue 18 MET Chi-restraints excluded: chain C5 residue 19 ASP Chi-restraints excluded: chain C5 residue 27 ILE Chi-restraints excluded: chain C5 residue 35 PHE Chi-restraints excluded: chain C5 residue 71 ASN Chi-restraints excluded: chain C8 residue 16 VAL Chi-restraints excluded: chain C8 residue 27 ILE Chi-restraints excluded: chain C8 residue 35 PHE Chi-restraints excluded: chain DB residue 16 VAL Chi-restraints excluded: chain DB residue 27 ILE Chi-restraints excluded: chain DB residue 169 ILE Chi-restraints excluded: chain DE residue 27 ILE Chi-restraints excluded: chain DE residue 35 PHE Chi-restraints excluded: chain DH residue 19 ASP Chi-restraints excluded: chain DH residue 27 ILE Chi-restraints excluded: chain DH residue 40 SER Chi-restraints excluded: chain DH residue 124 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 566 optimal weight: 8.9990 chunk 911 optimal weight: 8.9990 chunk 556 optimal weight: 9.9990 chunk 432 optimal weight: 30.0000 chunk 633 optimal weight: 9.9990 chunk 956 optimal weight: 0.0370 chunk 880 optimal weight: 20.0000 chunk 761 optimal weight: 1.9990 chunk 79 optimal weight: 7.9990 chunk 588 optimal weight: 0.0770 chunk 466 optimal weight: 10.0000 overall best weight: 3.8222 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 101 ASN P 101 ASN S 101 ASN 4 115 HIS ** 7 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 114 ASN ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CQ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CQ 114 ASN DE 114 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8216 moved from start: 0.8889 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 89580 Z= 0.267 Angle : 0.573 6.177 122880 Z= 0.322 Chirality : 0.044 0.209 13260 Planarity : 0.005 0.043 14460 Dihedral : 20.734 175.855 15060 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 6.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 3.48 % Allowed : 19.39 % Favored : 77.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.09), residues: 9420 helix: 1.53 (0.09), residues: 4080 sheet: -0.20 (0.11), residues: 2100 loop : -0.94 (0.10), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPCE 122 HIS 0.005 0.001 HISA8 146 PHE 0.020 0.002 PHEB5 131 TYR 0.019 0.002 TYRBW 64 ARG 0.006 0.000 ARG 7 127 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18840 Ramachandran restraints generated. 9420 Oldfield, 0 Emsley, 9420 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2119 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 1835 time to evaluate : 6.905 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 35 PHE cc_start: 0.8535 (OUTLIER) cc_final: 0.8039 (m-80) REVERT: M 25 GLU cc_start: 0.6724 (tp30) cc_final: 0.6414 (tp30) REVERT: P 121 GLU cc_start: 0.8080 (mm-30) cc_final: 0.7831 (mm-30) REVERT: S 35 PHE cc_start: 0.8498 (OUTLIER) cc_final: 0.8195 (m-80) REVERT: S 48 LEU cc_start: 0.9345 (OUTLIER) cc_final: 0.8993 (mm) REVERT: V 27 ILE cc_start: 0.8553 (tp) cc_final: 0.8320 (tp) REVERT: Y 32 GLN cc_start: 0.8409 (OUTLIER) cc_final: 0.7974 (mp10) REVERT: Y 35 PHE cc_start: 0.8619 (OUTLIER) cc_final: 0.7992 (m-80) REVERT: 4 32 GLN cc_start: 0.8471 (OUTLIER) cc_final: 0.8160 (mp10) REVERT: 4 35 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.7971 (m-80) REVERT: 4 43 GLN cc_start: 0.8295 (OUTLIER) cc_final: 0.7365 (mp10) REVERT: 4 52 ASN cc_start: 0.9126 (t0) cc_final: 0.8873 (t0) REVERT: 4 96 ASP cc_start: 0.8383 (p0) cc_final: 0.8170 (p0) REVERT: 7 43 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.7329 (mp10) REVERT: a 32 GLN cc_start: 0.8284 (OUTLIER) cc_final: 0.8025 (mp10) REVERT: a 35 PHE cc_start: 0.8619 (OUTLIER) cc_final: 0.8237 (m-80) REVERT: a 93 ASP cc_start: 0.9031 (t0) cc_final: 0.8800 (t70) REVERT: d 32 GLN cc_start: 0.8293 (OUTLIER) cc_final: 0.7505 (mp10) REVERT: d 71 ASN cc_start: 0.8347 (OUTLIER) cc_final: 0.8059 (p0) REVERT: d 93 ASP cc_start: 0.9149 (t0) cc_final: 0.8884 (t70) REVERT: g 35 PHE cc_start: 0.8555 (OUTLIER) cc_final: 0.8186 (m-80) REVERT: m 35 PHE cc_start: 0.8571 (OUTLIER) cc_final: 0.8303 (m-80) REVERT: y 27 ILE cc_start: 0.8624 (tp) cc_final: 0.8341 (tp) REVERT: y 32 GLN cc_start: 0.8168 (mm-40) cc_final: 0.7905 (mm-40) REVERT: AB 18 MET cc_start: 0.7561 (ttm) cc_final: 0.7343 (mtp) REVERT: AB 52 ASN cc_start: 0.9099 (t0) cc_final: 0.8795 (t0) REVERT: AE 27 ILE cc_start: 0.8671 (tp) cc_final: 0.8382 (tp) REVERT: AH 27 ILE cc_start: 0.8690 (tp) cc_final: 0.8379 (tp) REVERT: AH 35 PHE cc_start: 0.8540 (OUTLIER) cc_final: 0.7920 (m-80) REVERT: AK 27 ILE cc_start: 0.8522 (tp) cc_final: 0.8232 (tp) REVERT: AK 148 LYS cc_start: 0.9092 (mttp) cc_final: 0.8812 (mtpt) REVERT: AQ 27 ILE cc_start: 0.8652 (OUTLIER) cc_final: 0.8351 (tp) REVERT: AT 121 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7897 (mm-30) REVERT: AZ 35 PHE cc_start: 0.8540 (OUTLIER) cc_final: 0.7991 (m-80) REVERT: A5 96 ASP cc_start: 0.8479 (p0) cc_final: 0.8107 (p0) REVERT: A8 35 PHE cc_start: 0.8541 (OUTLIER) cc_final: 0.8171 (m-80) REVERT: A8 96 ASP cc_start: 0.8569 (p0) cc_final: 0.8154 (p0) REVERT: BB 48 LEU cc_start: 0.9300 (OUTLIER) cc_final: 0.8969 (mm) REVERT: BE 169 ILE cc_start: 0.7549 (mp) cc_final: 0.7296 (mt) REVERT: BH 27 ILE cc_start: 0.8741 (tp) cc_final: 0.8344 (tp) REVERT: BK 27 ILE cc_start: 0.8767 (tp) cc_final: 0.8405 (tp) REVERT: BN 27 ILE cc_start: 0.8651 (tp) cc_final: 0.8231 (tp) REVERT: BN 32 GLN cc_start: 0.8367 (OUTLIER) cc_final: 0.7807 (mp10) REVERT: BN 43 GLN cc_start: 0.8353 (OUTLIER) cc_final: 0.6724 (mp10) REVERT: BN 84 ARG cc_start: 0.8609 (OUTLIER) cc_final: 0.8190 (ttt-90) REVERT: BN 93 ASP cc_start: 0.9054 (t70) cc_final: 0.8670 (t70) REVERT: BN 161 ARG cc_start: 0.8936 (OUTLIER) cc_final: 0.7696 (ttm170) REVERT: BQ 32 GLN cc_start: 0.8255 (OUTLIER) cc_final: 0.7300 (mp10) REVERT: BQ 43 GLN cc_start: 0.8427 (OUTLIER) cc_final: 0.7417 (mt0) REVERT: BT 27 ILE cc_start: 0.8513 (tp) cc_final: 0.8263 (tp) REVERT: BT 35 PHE cc_start: 0.8595 (OUTLIER) cc_final: 0.8263 (m-80) REVERT: BW 93 ASP cc_start: 0.9123 (t0) cc_final: 0.8863 (t70) REVERT: B2 93 ASP cc_start: 0.9075 (t0) cc_final: 0.8761 (t70) REVERT: B5 27 ILE cc_start: 0.8514 (tp) cc_final: 0.8152 (tp) REVERT: B5 35 PHE cc_start: 0.8559 (OUTLIER) cc_final: 0.7659 (m-80) REVERT: CB 27 ILE cc_start: 0.8649 (tp) cc_final: 0.8271 (tp) REVERT: CB 35 PHE cc_start: 0.8547 (OUTLIER) cc_final: 0.7978 (m-80) REVERT: CB 121 GLU cc_start: 0.8252 (mm-30) cc_final: 0.8039 (mm-30) REVERT: CE 48 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.9028 (mm) REVERT: CE 93 ASP cc_start: 0.9045 (t0) cc_final: 0.8764 (t70) REVERT: CK 27 ILE cc_start: 0.8612 (tp) cc_final: 0.8399 (tp) REVERT: CN 27 ILE cc_start: 0.8592 (tp) cc_final: 0.8198 (tp) REVERT: CQ 93 ASP cc_start: 0.9086 (t0) cc_final: 0.8819 (t70) REVERT: CT 27 ILE cc_start: 0.8718 (tp) cc_final: 0.8427 (tp) REVERT: CT 36 LYS cc_start: 0.8334 (tppt) cc_final: 0.8064 (mmmt) REVERT: CW 93 ASP cc_start: 0.9118 (t0) cc_final: 0.8503 (t0) REVERT: CZ 27 ILE cc_start: 0.8766 (tp) cc_final: 0.8470 (tp) REVERT: C5 35 PHE cc_start: 0.8519 (OUTLIER) cc_final: 0.8296 (m-80) REVERT: C8 35 PHE cc_start: 0.8597 (OUTLIER) cc_final: 0.7927 (m-80) REVERT: C8 62 GLU cc_start: 0.8508 (mt-10) cc_final: 0.8257 (mt-10) REVERT: DH 96 ASP cc_start: 0.8513 (p0) cc_final: 0.8126 (p0) outliers start: 284 outliers final: 234 residues processed: 1997 average time/residue: 0.7302 time to fit residues: 2572.4159 Evaluate side-chains 2096 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 1830 time to evaluate : 6.905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ILE Chi-restraints excluded: chain A residue 35 PHE Chi-restraints excluded: chain D residue 16 VAL Chi-restraints excluded: chain D residue 19 ASP Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 71 ASN Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 27 ILE Chi-restraints excluded: chain G residue 35 PHE Chi-restraints excluded: chain J residue 19 ASP Chi-restraints excluded: chain J residue 27 ILE Chi-restraints excluded: chain J residue 35 PHE Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain J residue 169 ILE Chi-restraints excluded: chain M residue 27 ILE Chi-restraints excluded: chain M residue 35 PHE Chi-restraints excluded: chain M residue 40 SER Chi-restraints excluded: chain M residue 102 GLU Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain P residue 19 ASP Chi-restraints excluded: chain P residue 27 ILE Chi-restraints excluded: chain P residue 40 SER Chi-restraints excluded: chain P residue 96 ASP Chi-restraints excluded: chain S residue 27 ILE Chi-restraints excluded: chain S residue 35 PHE Chi-restraints excluded: chain S residue 40 SER Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 71 ASN Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain V residue 7 THR Chi-restraints excluded: chain V residue 35 PHE Chi-restraints excluded: chain V residue 40 SER Chi-restraints excluded: chain V residue 71 ASN Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 120 THR Chi-restraints excluded: chain Y residue 19 ASP Chi-restraints excluded: chain Y residue 27 ILE Chi-restraints excluded: chain Y residue 32 GLN Chi-restraints excluded: chain Y residue 35 PHE Chi-restraints excluded: chain Y residue 120 THR Chi-restraints excluded: chain Y residue 140 THR Chi-restraints excluded: chain 1 residue 7 THR Chi-restraints excluded: chain 1 residue 35 PHE Chi-restraints excluded: chain 1 residue 79 VAL Chi-restraints excluded: chain 1 residue 120 THR Chi-restraints excluded: chain 1 residue 140 THR Chi-restraints excluded: chain 1 residue 169 ILE Chi-restraints excluded: chain 4 residue 7 THR Chi-restraints excluded: chain 4 residue 32 GLN Chi-restraints excluded: chain 4 residue 35 PHE Chi-restraints excluded: chain 4 residue 43 GLN Chi-restraints excluded: chain 4 residue 80 ASP Chi-restraints excluded: chain 4 residue 120 THR Chi-restraints excluded: chain 4 residue 140 THR Chi-restraints excluded: chain 7 residue 7 THR Chi-restraints excluded: chain 7 residue 43 GLN Chi-restraints excluded: chain 7 residue 79 VAL Chi-restraints excluded: chain 7 residue 108 ILE Chi-restraints excluded: chain 7 residue 119 VAL Chi-restraints excluded: chain 7 residue 120 THR Chi-restraints excluded: chain 7 residue 124 ASP Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain a residue 32 GLN Chi-restraints excluded: chain a residue 35 PHE Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 108 ILE Chi-restraints excluded: chain a residue 120 THR Chi-restraints excluded: chain d residue 32 GLN Chi-restraints excluded: chain d residue 71 ASN Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 120 THR Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain g residue 21 VAL Chi-restraints excluded: chain g residue 35 PHE Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 120 THR Chi-restraints excluded: chain g residue 124 ASP Chi-restraints excluded: chain j residue 35 PHE Chi-restraints excluded: chain j residue 120 THR Chi-restraints excluded: chain j residue 124 ASP Chi-restraints excluded: chain m residue 19 ASP Chi-restraints excluded: chain m residue 35 PHE Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 120 THR Chi-restraints excluded: chain m residue 169 ILE Chi-restraints excluded: chain p residue 18 MET Chi-restraints excluded: chain p residue 71 ASN Chi-restraints excluded: chain p residue 120 THR Chi-restraints excluded: chain s residue 71 ASN Chi-restraints excluded: chain s residue 108 ILE Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 120 THR Chi-restraints excluded: chain s residue 124 ASP Chi-restraints excluded: chain v residue 120 THR Chi-restraints excluded: chain y residue 48 LEU Chi-restraints excluded: chain y residue 120 THR Chi-restraints excluded: chain y residue 124 ASP Chi-restraints excluded: chain AB residue 89 ASN Chi-restraints excluded: chain AE residue 7 THR Chi-restraints excluded: chain AE residue 63 ILE Chi-restraints excluded: chain AH residue 35 PHE Chi-restraints excluded: chain AK residue 35 PHE Chi-restraints excluded: chain AK residue 169 ILE Chi-restraints excluded: chain AN residue 7 THR Chi-restraints excluded: chain AN residue 27 ILE Chi-restraints excluded: chain AN residue 35 PHE Chi-restraints excluded: chain AN residue 119 VAL Chi-restraints excluded: chain AN residue 124 ASP Chi-restraints excluded: chain AQ residue 27 ILE Chi-restraints excluded: chain AT residue 27 ILE Chi-restraints excluded: chain AT residue 41 ASP Chi-restraints excluded: chain AT residue 119 VAL Chi-restraints excluded: chain AW residue 16 VAL Chi-restraints excluded: chain AW residue 27 ILE Chi-restraints excluded: chain AW residue 35 PHE Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 124 ASP Chi-restraints excluded: chain AZ residue 16 VAL Chi-restraints excluded: chain AZ residue 27 ILE Chi-restraints excluded: chain AZ residue 35 PHE Chi-restraints excluded: chain AZ residue 124 ASP Chi-restraints excluded: chain A2 residue 16 VAL Chi-restraints excluded: chain A2 residue 19 ASP Chi-restraints excluded: chain A2 residue 27 ILE Chi-restraints excluded: chain A2 residue 35 PHE Chi-restraints excluded: chain A2 residue 96 ASP Chi-restraints excluded: chain A2 residue 124 ASP Chi-restraints excluded: chain A2 residue 140 THR Chi-restraints excluded: chain A5 residue 19 ASP Chi-restraints excluded: chain A5 residue 27 ILE Chi-restraints excluded: chain A5 residue 35 PHE Chi-restraints excluded: chain A5 residue 40 SER Chi-restraints excluded: chain A8 residue 35 PHE Chi-restraints excluded: chain A8 residue 124 ASP Chi-restraints excluded: chain BB residue 19 ASP Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 SER Chi-restraints excluded: chain BB residue 48 LEU Chi-restraints excluded: chain BB residue 79 VAL Chi-restraints excluded: chain BB residue 96 ASP Chi-restraints excluded: chain BE residue 7 THR Chi-restraints excluded: chain BE residue 27 ILE Chi-restraints excluded: chain BE residue 40 SER Chi-restraints excluded: chain BE residue 71 ASN Chi-restraints excluded: chain BE residue 120 THR Chi-restraints excluded: chain BH residue 7 THR Chi-restraints excluded: chain BH residue 35 PHE Chi-restraints excluded: chain BH residue 40 SER Chi-restraints excluded: chain BH residue 60 THR Chi-restraints excluded: chain BH residue 120 THR Chi-restraints excluded: chain BK residue 79 VAL Chi-restraints excluded: chain BK residue 80 ASP Chi-restraints excluded: chain BK residue 119 VAL Chi-restraints excluded: chain BK residue 120 THR Chi-restraints excluded: chain BK residue 124 ASP Chi-restraints excluded: chain BK residue 169 ILE Chi-restraints excluded: chain BN residue 7 THR Chi-restraints excluded: chain BN residue 11 LYS Chi-restraints excluded: chain BN residue 32 GLN Chi-restraints excluded: chain BN residue 35 PHE Chi-restraints excluded: chain BN residue 43 GLN Chi-restraints excluded: chain BN residue 79 VAL Chi-restraints excluded: chain BN residue 80 ASP Chi-restraints excluded: chain BN residue 84 ARG Chi-restraints excluded: chain BN residue 108 ILE Chi-restraints excluded: chain BN residue 120 THR Chi-restraints excluded: chain BN residue 124 ASP Chi-restraints excluded: chain BN residue 161 ARG Chi-restraints excluded: chain BQ residue 32 GLN Chi-restraints excluded: chain BQ residue 43 GLN Chi-restraints excluded: chain BQ residue 71 ASN Chi-restraints excluded: chain BQ residue 79 VAL Chi-restraints excluded: chain BQ residue 80 ASP Chi-restraints excluded: chain BQ residue 96 ASP Chi-restraints excluded: chain BQ residue 108 ILE Chi-restraints excluded: chain BQ residue 119 VAL Chi-restraints excluded: chain BQ residue 120 THR Chi-restraints excluded: chain BQ residue 124 ASP Chi-restraints excluded: chain BQ residue 139 ILE Chi-restraints excluded: chain BT residue 7 THR Chi-restraints excluded: chain BT residue 35 PHE Chi-restraints excluded: chain BT residue 108 ILE Chi-restraints excluded: chain BT residue 120 THR Chi-restraints excluded: chain BT residue 124 ASP Chi-restraints excluded: chain BT residue 140 THR Chi-restraints excluded: chain BW residue 80 ASP Chi-restraints excluded: chain BW residue 119 VAL Chi-restraints excluded: chain BW residue 120 THR Chi-restraints excluded: chain BW residue 124 ASP Chi-restraints excluded: chain BW residue 169 ILE Chi-restraints excluded: chain BZ residue 16 VAL Chi-restraints excluded: chain BZ residue 35 PHE Chi-restraints excluded: chain BZ residue 80 ASP Chi-restraints excluded: chain BZ residue 119 VAL Chi-restraints excluded: chain BZ residue 120 THR Chi-restraints excluded: chain BZ residue 124 ASP Chi-restraints excluded: chain B2 residue 7 THR Chi-restraints excluded: chain B2 residue 35 PHE Chi-restraints excluded: chain B2 residue 71 ASN Chi-restraints excluded: chain B2 residue 108 ILE Chi-restraints excluded: chain B2 residue 120 THR Chi-restraints excluded: chain B2 residue 124 ASP Chi-restraints excluded: chain B5 residue 18 MET Chi-restraints excluded: chain B5 residue 35 PHE Chi-restraints excluded: chain B5 residue 71 ASN Chi-restraints excluded: chain B5 residue 80 ASP Chi-restraints excluded: chain B5 residue 95 MET Chi-restraints excluded: chain B5 residue 119 VAL Chi-restraints excluded: chain B5 residue 120 THR Chi-restraints excluded: chain B5 residue 124 ASP Chi-restraints excluded: chain B8 residue 35 PHE Chi-restraints excluded: chain B8 residue 120 THR Chi-restraints excluded: chain B8 residue 124 ASP Chi-restraints excluded: chain CB residue 35 PHE Chi-restraints excluded: chain CB residue 79 VAL Chi-restraints excluded: chain CB residue 120 THR Chi-restraints excluded: chain CB residue 124 ASP Chi-restraints excluded: chain CE residue 35 PHE Chi-restraints excluded: chain CE residue 48 LEU Chi-restraints excluded: chain CE residue 71 ASN Chi-restraints excluded: chain CE residue 79 VAL Chi-restraints excluded: chain CE residue 119 VAL Chi-restraints excluded: chain CE residue 120 THR Chi-restraints excluded: chain CE residue 124 ASP Chi-restraints excluded: chain CH residue 35 PHE Chi-restraints excluded: chain CH residue 71 ASN Chi-restraints excluded: chain CH residue 120 THR Chi-restraints excluded: chain CK residue 63 ILE Chi-restraints excluded: chain CK residue 120 THR Chi-restraints excluded: chain CN residue 35 PHE Chi-restraints excluded: chain CN residue 119 VAL Chi-restraints excluded: chain CQ residue 35 PHE Chi-restraints excluded: chain CQ residue 63 ILE Chi-restraints excluded: chain CQ residue 79 VAL Chi-restraints excluded: chain CQ residue 89 ASN Chi-restraints excluded: chain CQ residue 119 VAL Chi-restraints excluded: chain CT residue 119 VAL Chi-restraints excluded: chain CT residue 124 ASP Chi-restraints excluded: chain CT residue 169 ILE Chi-restraints excluded: chain CW residue 7 THR Chi-restraints excluded: chain CZ residue 7 THR Chi-restraints excluded: chain CZ residue 19 ASP Chi-restraints excluded: chain CZ residue 71 ASN Chi-restraints excluded: chain CZ residue 139 ILE Chi-restraints excluded: chain C2 residue 7 THR Chi-restraints excluded: chain C2 residue 16 VAL Chi-restraints excluded: chain C2 residue 27 ILE Chi-restraints excluded: chain C2 residue 71 ASN Chi-restraints excluded: chain C5 residue 18 MET Chi-restraints excluded: chain C5 residue 19 ASP Chi-restraints excluded: chain C5 residue 27 ILE Chi-restraints excluded: chain C5 residue 35 PHE Chi-restraints excluded: chain C5 residue 71 ASN Chi-restraints excluded: chain C8 residue 16 VAL Chi-restraints excluded: chain C8 residue 27 ILE Chi-restraints excluded: chain C8 residue 35 PHE Chi-restraints excluded: chain DB residue 16 VAL Chi-restraints excluded: chain DB residue 27 ILE Chi-restraints excluded: chain DB residue 169 ILE Chi-restraints excluded: chain DE residue 27 ILE Chi-restraints excluded: chain DE residue 35 PHE Chi-restraints excluded: chain DH residue 19 ASP Chi-restraints excluded: chain DH residue 27 ILE Chi-restraints excluded: chain DH residue 40 SER Chi-restraints excluded: chain DH residue 124 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 604 optimal weight: 6.9990 chunk 811 optimal weight: 5.9990 chunk 233 optimal weight: 9.9990 chunk 702 optimal weight: 1.9990 chunk 112 optimal weight: 30.0000 chunk 211 optimal weight: 9.9990 chunk 762 optimal weight: 5.9990 chunk 319 optimal weight: 5.9990 chunk 783 optimal weight: 4.9990 chunk 96 optimal weight: 30.0000 chunk 140 optimal weight: 10.0000 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 91 GLN V 101 ASN 4 115 HIS ** 7 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 101 ASN AQ 101 ASN AT 114 ASN A2 91 GLN A2 101 ASN BE 99 GLN CN 99 GLN CQ 114 ASN CZ 91 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.112197 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3102 r_free = 0.3102 target = 0.091468 restraints weight = 130760.902| |-----------------------------------------------------------------------------| r_work (start): 0.3114 rms_B_bonded: 1.68 r_work: 0.2972 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.2831 rms_B_bonded: 3.86 restraints_weight: 0.2500 r_work (final): 0.2831 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8974 moved from start: 0.8873 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 89580 Z= 0.328 Angle : 0.599 6.127 122880 Z= 0.336 Chirality : 0.045 0.211 13260 Planarity : 0.005 0.044 14460 Dihedral : 20.685 175.587 15060 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 6.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 3.50 % Allowed : 19.60 % Favored : 76.90 % 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: 0.31 (0.09), residues: 9420 helix: 1.43 (0.09), residues: 4080 sheet: -0.19 (0.11), residues: 2100 loop : -1.03 (0.10), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRPCE 122 HIS 0.006 0.002 HISAZ 146 PHE 0.021 0.002 PHEB5 131 TYR 0.019 0.002 TYRBW 64 ARG 0.006 0.000 ARG 7 127 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 35246.28 seconds wall clock time: 610 minutes 5.45 seconds (36605.45 seconds total)