Starting phenix.real_space_refine (version: dev) on Fri Dec 16 08:27:23 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/12_2022/7ujl_26566.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/12_2022/7ujl_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_26566/12_2022/7ujl_26566.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/12_2022/7ujl_26566.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/12_2022/7ujl_26566.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ujl_26566/12_2022/7ujl_26566.pdb" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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 Convert atoms to be neutral 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: 0.18s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4807/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: 35.89, per 1000 atoms: 0.41 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: 28.20 Conformation dependent library (CDL) restraints added in 9.5 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: 20.87 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: 41.10 Time building geometry restraints manager: 30.79 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: 48240 30.23 - 60.45: 2820 60.45 - 90.68: 600 90.68 - 120.90: 0 120.90 - 151.13: 60 Dihedral angle restraints: 51720 sinusoidal: 24000 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 51717 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 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. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.810 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 23.290 Check model and map are aligned: 1.260 Convert atoms to be neutral: 0.710 Process input model: 196.480 Find NCS groups from input model: 5.260 Set up NCS constraints: 2.600 Set refine NCS operators: 0.000 Set scattering table: 0.030 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:3.270 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 236.820 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7012 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 : 20.027 151.128 33720 Min Nonbonded Distance : 1.760 Molprobity Statistics. All-atom Clashscore : 6.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer Outliers : 0.00 % 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 *********************** 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 : 7.922 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 outliers start: 0 outliers final: 0 residues processed: 2344 average time/residue: 0.8755 time to fit residues: 3439.6720 Evaluate side-chains 1683 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1683 time to evaluate : 7.433 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 9.7700 ------------------------------------------------------------------------------- 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 D 90 GLN G 114 ASN J 87 ASN M 87 ASN P 53 GLN P 87 ASN S 87 ASN S 114 ASN V 53 GLN V 87 ASN 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 AW 101 ASN AW 114 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 C2 114 ASN DB 87 ASN DB 90 GLN DE 87 ASN DE 101 ASN DH 87 ASN Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8207 moved from start: 0.6286 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.049 89580 Z= 0.301 Angle : 0.726 7.659 122880 Z= 0.413 Chirality : 0.051 0.257 13260 Planarity : 0.005 0.048 14460 Dihedral : 22.224 152.222 14820 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.42 % Favored : 98.58 % Rotamer Outliers : 2.68 % 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: 0.59 (0.08), residues: 9420 helix: 0.80 (0.08), residues: 4020 sheet: 0.80 (0.12), residues: 2040 loop : -0.21 (0.11), residues: 3360 *********************** 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 2434 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 2215 time to evaluate : 7.760 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 outliers start: 219 outliers final: 116 residues processed: 2310 average time/residue: 0.7382 time to fit residues: 2966.0851 Evaluate side-chains 1971 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 1855 time to evaluate : 7.523 Switching outliers to nearest non-outliers outliers start: 116 outliers final: 0 residues processed: 116 average time/residue: 0.5940 time to fit residues: 141.9127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 484 optimal weight: 7.9990 chunk 270 optimal weight: 1.9990 chunk 725 optimal weight: 0.5980 chunk 593 optimal weight: 0.9980 chunk 240 optimal weight: 20.0000 chunk 873 optimal weight: 2.9990 chunk 943 optimal weight: 7.9990 chunk 777 optimal weight: 9.9990 chunk 866 optimal weight: 6.9990 chunk 297 optimal weight: 2.9990 chunk 700 optimal weight: 4.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 87 ASN A 101 ASN D 90 GLN D 101 ASN G 101 ASN J 87 ASN M 87 ASN M 101 ASN P 53 GLN P 87 ASN P 101 ASN S 87 ASN S 101 ASN V 53 GLN V 87 ASN Y 53 GLN Y 87 ASN Y 114 ASN 1 52 ASN 1 53 GLN 1 114 ASN 4 52 ASN g 115 HIS s 101 ASN v 52 ASN v 101 ASN y 114 ASN AE 52 ASN AH 114 ASN AN 53 GLN AQ 53 GLN AQ 90 GLN AT 53 GLN AT 114 ASN A5 87 ASN A5 101 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 52 ASN CK 52 ASN CN 52 ASN CQ 52 ASN CQ 53 GLN CW 53 GLN CZ 52 ASN CZ 53 GLN CZ 114 ASN C2 53 GLN C5 90 GLN DB 87 ASN DE 87 ASN DE 114 ASN DH 87 ASN DH 90 GLN Total number of N/Q/H flips: 64 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8359 moved from start: 0.7130 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.067 89580 Z= 0.202 Angle : 0.594 5.988 122880 Z= 0.336 Chirality : 0.044 0.218 13260 Planarity : 0.005 0.050 14460 Dihedral : 21.541 153.114 14820 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 6.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.21 % Favored : 98.79 % Rotamer Outliers : 1.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 1.09 (0.09), residues: 9420 helix: 1.67 (0.08), residues: 4020 sheet: 0.50 (0.12), residues: 2100 loop : -0.21 (0.11), residues: 3300 *********************** 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 2185 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 2070 time to evaluate : 9.823 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 outliers start: 115 outliers final: 48 residues processed: 2117 average time/residue: 0.7542 time to fit residues: 2803.1181 Evaluate side-chains 1873 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 1825 time to evaluate : 7.550 Switching outliers to nearest non-outliers outliers start: 48 outliers final: 0 residues processed: 48 average time/residue: 0.6552 time to fit residues: 68.1390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 862 optimal weight: 4.9990 chunk 656 optimal weight: 0.2980 chunk 453 optimal weight: 9.9990 chunk 96 optimal weight: 20.0000 chunk 416 optimal weight: 30.0000 chunk 586 optimal weight: 7.9990 chunk 876 optimal weight: 8.9990 chunk 927 optimal weight: 10.0000 chunk 457 optimal weight: 9.9990 chunk 830 optimal weight: 9.9990 chunk 250 optimal weight: 6.9990 overall best weight: 5.8588 ------------------------------------------------------------------------------- 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 D 114 ASN G 101 ASN G 114 ASN J 91 GLN J 101 ASN M 101 ASN P 101 ASN S 101 ASN 1 114 ASN 1 146 HIS 4 53 GLN 7 115 HIS a 101 ASN d 114 ASN j 114 ASN m 53 GLN m 101 ASN m 114 ASN p 53 GLN s 53 GLN s 146 HIS v 53 GLN v 114 ASN v 146 HIS y 53 GLN AB 53 GLN AE 53 GLN AE 146 HIS AH 53 GLN AH 114 ASN AK 53 GLN AQ 90 GLN AT 101 ASN AT 114 ASN AW 101 ASN A2 101 ASN A5 101 ASN A8 146 HIS BB 146 HIS BH 146 HIS BK 52 ASN BN 115 HIS BN 146 HIS BQ 115 HIS BW 115 HIS BZ 114 ASN B2 114 ASN B5 53 GLN B5 114 ASN CB 53 GLN CB 146 HIS CE 53 GLN CH 53 GLN CH 146 HIS CK 53 GLN CK 114 ASN CN 53 GLN CT 53 GLN DE 91 GLN DE 114 ASN DH 90 GLN DH 91 GLN Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8574 moved from start: 0.8242 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.061 89580 Z= 0.391 Angle : 0.677 8.303 122880 Z= 0.380 Chirality : 0.050 0.242 13260 Planarity : 0.005 0.049 14460 Dihedral : 21.300 166.711 14820 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.25 % Favored : 97.75 % Rotamer Outliers : 2.13 % 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: 0.64 (0.09), residues: 9420 helix: 1.50 (0.08), residues: 4020 sheet: 0.05 (0.11), residues: 2100 loop : -0.57 (0.10), residues: 3300 *********************** 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 2063 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 1889 time to evaluate : 7.527 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 174 outliers final: 85 residues processed: 1989 average time/residue: 0.7786 time to fit residues: 2697.4486 Evaluate side-chains 1898 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 1813 time to evaluate : 7.544 Switching outliers to nearest non-outliers outliers start: 85 outliers final: 0 residues processed: 85 average time/residue: 0.6306 time to fit residues: 110.9500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 772 optimal weight: 10.0000 chunk 526 optimal weight: 8.9990 chunk 13 optimal weight: 7.9990 chunk 690 optimal weight: 3.9990 chunk 382 optimal weight: 6.9990 chunk 791 optimal weight: 5.9990 chunk 641 optimal weight: 7.9990 chunk 1 optimal weight: 7.9990 chunk 473 optimal weight: 5.9990 chunk 832 optimal weight: 8.9990 chunk 234 optimal weight: 6.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 70 GLN A 101 ASN D 90 GLN G 91 GLN G 114 ASN P 101 ASN S 101 ASN Y 114 ASN 4 52 ASN 4 101 ASN 4 114 ASN 7 101 ASN a 101 ASN g 114 ASN p 146 HIS ** v 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 91 GLN AT 114 ASN A2 101 ASN A5 101 ASN BK 114 ASN ** BN 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B8 101 ASN B8 146 HIS CB 114 ASN CE 90 GLN CH 114 ASN CK 114 ASN CQ 114 ASN CT 114 ASN CZ 114 ASN C5 52 ASN DH 90 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8592 moved from start: 0.8500 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.057 89580 Z= 0.383 Angle : 0.646 6.505 122880 Z= 0.365 Chirality : 0.049 0.222 13260 Planarity : 0.005 0.057 14460 Dihedral : 21.340 175.545 14820 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 6.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.27 % Favored : 97.73 % Rotamer Outliers : 1.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.09), residues: 9420 helix: 1.44 (0.08), residues: 4020 sheet: -0.18 (0.11), residues: 2100 loop : -0.89 (0.10), residues: 3300 *********************** 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 1979 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 145 poor density : 1834 time to evaluate : 7.576 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 145 outliers final: 80 residues processed: 1886 average time/residue: 0.7433 time to fit residues: 2436.9014 Evaluate side-chains 1875 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 1795 time to evaluate : 7.624 Switching outliers to nearest non-outliers outliers start: 80 outliers final: 0 residues processed: 80 average time/residue: 0.5976 time to fit residues: 101.0519 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 312 optimal weight: 4.9990 chunk 835 optimal weight: 3.9990 chunk 183 optimal weight: 0.9990 chunk 544 optimal weight: 9.9990 chunk 229 optimal weight: 0.4980 chunk 928 optimal weight: 20.0000 chunk 771 optimal weight: 9.9990 chunk 430 optimal weight: 3.9990 chunk 77 optimal weight: 0.3980 chunk 307 optimal weight: 7.9990 chunk 487 optimal weight: 9.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- 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 a 101 ASN d 101 ASN ** v 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 101 ASN AE 101 ASN AH 101 ASN AK 101 ASN AQ 52 ASN AQ 90 GLN AT 114 ASN AZ 114 ASN A2 101 ASN A5 101 ASN ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 114 ASN B8 52 ASN CH 91 GLN CH 114 ASN DE 114 ASN DH 90 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8504 moved from start: 0.8696 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.045 89580 Z= 0.191 Angle : 0.547 5.221 122880 Z= 0.310 Chirality : 0.042 0.227 13260 Planarity : 0.004 0.046 14460 Dihedral : 21.365 176.101 14820 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 6.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.37 % Favored : 97.63 % Rotamer Outliers : 1.19 % 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: 0.68 (0.09), residues: 9420 helix: 1.65 (0.08), residues: 4080 sheet: -0.15 (0.11), residues: 2100 loop : -0.59 (0.11), residues: 3240 *********************** 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 2038 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 97 poor density : 1941 time to evaluate : 7.673 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 outliers start: 97 outliers final: 36 residues processed: 1979 average time/residue: 0.7886 time to fit residues: 2728.4943 Evaluate side-chains 1903 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 1867 time to evaluate : 7.656 Switching outliers to nearest non-outliers outliers start: 36 outliers final: 0 residues processed: 36 average time/residue: 0.6217 time to fit residues: 52.2228 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 895 optimal weight: 10.0000 chunk 104 optimal weight: 8.9990 chunk 529 optimal weight: 0.6980 chunk 678 optimal weight: 8.9990 chunk 525 optimal weight: 9.9990 chunk 781 optimal weight: 0.0870 chunk 518 optimal weight: 7.9990 chunk 925 optimal weight: 10.0000 chunk 579 optimal weight: 9.9990 chunk 564 optimal weight: 10.0000 chunk 427 optimal weight: 5.9990 overall best weight: 4.7564 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 ASN G 114 ASN ** M 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 101 ASN ** 4 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 115 HIS ** 7 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 101 ASN v 101 ASN y 101 ASN ** AB 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 52 ASN AQ 52 ASN AQ 146 HIS A2 91 GLN A2 101 ASN BB 52 ASN BE 52 ASN ** BN 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 52 ASN B5 91 GLN CZ 91 GLN C5 52 ASN C5 90 GLN DH 90 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8575 moved from start: 0.8710 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.053 89580 Z= 0.317 Angle : 0.599 5.929 122880 Z= 0.336 Chirality : 0.045 0.226 13260 Planarity : 0.005 0.057 14460 Dihedral : 21.003 176.190 14820 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer Outliers : 1.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.47 (0.09), residues: 9420 helix: 1.50 (0.08), residues: 4080 sheet: -0.21 (0.11), residues: 2100 loop : -0.77 (0.10), residues: 3240 *********************** 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 1954 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1835 time to evaluate : 7.673 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 119 outliers final: 72 residues processed: 1874 average time/residue: 0.7449 time to fit residues: 2428.3511 Evaluate side-chains 1883 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 1811 time to evaluate : 7.492 Switching outliers to nearest non-outliers outliers start: 72 outliers final: 0 residues processed: 72 average time/residue: 0.6016 time to fit residues: 92.2539 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 572 optimal weight: 5.9990 chunk 369 optimal weight: 10.0000 chunk 552 optimal weight: 6.9990 chunk 278 optimal weight: 3.9990 chunk 181 optimal weight: 8.9990 chunk 179 optimal weight: 0.9990 chunk 588 optimal weight: 8.9990 chunk 630 optimal weight: 2.9990 chunk 457 optimal weight: 3.9990 chunk 86 optimal weight: 10.0000 chunk 727 optimal weight: 9.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 ASN G 114 ASN ** M 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 101 ASN 4 52 ASN 4 114 ASN a 101 ASN ** d 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 91 GLN m 101 ASN ** v 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 114 ASN AB 114 ASN AE 52 ASN AE 114 ASN AQ 52 ASN A2 101 ASN BB 52 ASN BE 52 ASN ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 91 GLN CW 146 HIS C5 52 ASN C5 90 GLN DE 114 ASN DH 90 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8553 moved from start: 0.8795 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.052 89580 Z= 0.258 Angle : 0.573 5.736 122880 Z= 0.322 Chirality : 0.044 0.213 13260 Planarity : 0.005 0.060 14460 Dihedral : 20.886 176.563 14820 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 6.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer Outliers : 0.97 % 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: 0.49 (0.09), residues: 9420 helix: 1.53 (0.08), residues: 4080 sheet: -0.19 (0.11), residues: 2100 loop : -0.78 (0.10), residues: 3240 *********************** 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 1920 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 1841 time to evaluate : 7.648 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 outliers start: 79 outliers final: 47 residues processed: 1875 average time/residue: 0.7435 time to fit residues: 2439.5012 Evaluate side-chains 1870 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 1823 time to evaluate : 7.601 Switching outliers to nearest non-outliers outliers start: 47 outliers final: 0 residues processed: 47 average time/residue: 0.6068 time to fit residues: 64.0966 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 841 optimal weight: 9.9990 chunk 886 optimal weight: 7.9990 chunk 808 optimal weight: 9.9990 chunk 862 optimal weight: 3.9990 chunk 518 optimal weight: 5.9990 chunk 375 optimal weight: 10.0000 chunk 677 optimal weight: 6.9990 chunk 264 optimal weight: 8.9990 chunk 779 optimal weight: 4.9990 chunk 815 optimal weight: 8.9990 chunk 859 optimal weight: 0.6980 overall best weight: 4.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 ASN G 114 ASN J 146 HIS P 91 GLN P 101 ASN 4 101 ASN s 91 GLN ** AB 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 114 ASN AQ 52 ASN AZ 52 ASN BE 52 ASN ** BZ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 91 GLN ** CQ 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 114 ASN DH 90 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8575 moved from start: 0.8810 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.055 89580 Z= 0.307 Angle : 0.599 6.108 122880 Z= 0.336 Chirality : 0.045 0.212 13260 Planarity : 0.005 0.062 14460 Dihedral : 20.715 176.252 14820 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 6.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.98 % Favored : 97.02 % Rotamer Outliers : 0.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.09), residues: 9420 helix: 1.46 (0.08), residues: 4080 sheet: -0.18 (0.11), residues: 2100 loop : -0.86 (0.10), residues: 3240 *********************** 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 1882 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 1812 time to evaluate : 7.606 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 70 outliers final: 48 residues processed: 1846 average time/residue: 0.7557 time to fit residues: 2437.4639 Evaluate side-chains 1851 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 1803 time to evaluate : 7.689 Switching outliers to nearest non-outliers outliers start: 48 outliers final: 0 residues processed: 48 average time/residue: 0.6282 time to fit residues: 67.5142 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 566 optimal weight: 2.9990 chunk 911 optimal weight: 7.9990 chunk 556 optimal weight: 7.9990 chunk 432 optimal weight: 30.0000 chunk 633 optimal weight: 6.9990 chunk 956 optimal weight: 0.0980 chunk 880 optimal weight: 30.0000 chunk 761 optimal weight: 7.9990 chunk 79 optimal weight: 6.9990 chunk 588 optimal weight: 6.9990 chunk 466 optimal weight: 9.9990 overall best weight: 4.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 ASN G 114 ASN 4 101 ASN 4 114 ASN ** 7 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN ** d 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 101 ASN AB 114 ASN AE 52 ASN AQ 52 ASN AQ 101 ASN AT 146 HIS A8 114 ASN BB 52 ASN BE 52 ASN DE 114 ASN DH 90 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8580 moved from start: 0.8833 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.051 89580 Z= 0.320 Angle : 0.609 6.345 122880 Z= 0.341 Chirality : 0.046 0.209 13260 Planarity : 0.005 0.057 14460 Dihedral : 20.602 175.383 14820 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 6.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer Outliers : 0.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.34 (0.09), residues: 9420 helix: 1.41 (0.08), residues: 4080 sheet: -0.16 (0.11), residues: 2100 loop : -0.95 (0.10), residues: 3240 ********************** 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 1824 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 1788 time to evaluate : 7.697 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 36 outliers final: 30 residues processed: 1801 average time/residue: 0.7503 time to fit residues: 2361.6770 Evaluate side-chains 1807 residues out of total 8160 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 1777 time to evaluate : 7.638 Switching outliers to nearest non-outliers outliers start: 30 outliers final: 0 residues processed: 30 average time/residue: 0.6276 time to fit residues: 45.0122 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 604 optimal weight: 10.0000 chunk 811 optimal weight: 1.9990 chunk 233 optimal weight: 7.9990 chunk 702 optimal weight: 3.9990 chunk 112 optimal weight: 30.0000 chunk 211 optimal weight: 8.9990 chunk 762 optimal weight: 9.9990 chunk 319 optimal weight: 6.9990 chunk 783 optimal weight: 6.9990 chunk 96 optimal weight: 30.0000 chunk 140 optimal weight: 4.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 114 ASN G 114 ASN M 91 GLN 4 114 ASN g 101 ASN AB 114 ASN AE 52 ASN AN 91 GLN AQ 52 ASN AQ 101 ASN A8 114 ASN BE 52 ASN ** 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: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3413 r_free = 0.3413 target = 0.111871 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3094 r_free = 0.3094 target = 0.090750 restraints weight = 131054.515| |-----------------------------------------------------------------------------| r_work (start): 0.3079 rms_B_bonded: 1.78 r_work: 0.2949 rms_B_bonded: 2.40 restraints_weight: 0.5000 r_work: 0.2803 rms_B_bonded: 4.00 restraints_weight: 0.2500 r_work (final): 0.2803 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9184 moved from start: 0.8851 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= 0.330 Angle : 0.613 6.332 122880 Z= 0.343 Chirality : 0.046 0.213 13260 Planarity : 0.005 0.053 14460 Dihedral : 20.531 175.427 14820 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer Outliers : 0.58 % 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: 0.30 (0.09), residues: 9420 helix: 1.38 (0.08), residues: 4080 sheet: -0.16 (0.11), residues: 2100 loop : -1.01 (0.10), residues: 3240 =============================================================================== Job complete usr+sys time: 33650.19 seconds wall clock time: 581 minutes 58.47 seconds (34918.47 seconds total)