Starting phenix.real_space_refine on Tue Mar 12 09:35:45 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ckb_30384/03_2024/7ckb_30384.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ckb_30384/03_2024/7ckb_30384.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.24 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ckb_30384/03_2024/7ckb_30384.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ckb_30384/03_2024/7ckb_30384.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ckb_30384/03_2024/7ckb_30384.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ckb_30384/03_2024/7ckb_30384.pdb" } resolution = 3.24 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.010 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 660 5.16 5 C 71940 2.51 5 N 21060 2.21 5 O 21180 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "AA GLU 7": "OE1" <-> "OE2" Residue "BA GLU 13": "OE1" <-> "OE2" Residue "BA GLU 32": "OE1" <-> "OE2" Residue "BA GLU 53": "OE1" <-> "OE2" Residue "BA GLU 69": "OE1" <-> "OE2" Residue "CA GLU 22": "OE1" <-> "OE2" Residue "CA ASP 66": "OD1" <-> "OD2" Residue "CA GLU 69": "OE1" <-> "OE2" Residue "CA ARG 83": "NH1" <-> "NH2" Residue "CA GLU 89": "OE1" <-> "OE2" Residue "BB GLU 13": "OE1" <-> "OE2" Residue "BB GLU 32": "OE1" <-> "OE2" Residue "BB GLU 89": "OE1" <-> "OE2" Residue "CB GLU 22": "OE1" <-> "OE2" Residue "CB GLU 32": "OE1" <-> "OE2" Residue "CB GLU 69": "OE1" <-> "OE2" Residue "CB ARG 83": "NH1" <-> "NH2" Residue "BC GLU 13": "OE1" <-> "OE2" Residue "BC TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC GLU 89": "OE1" <-> "OE2" Residue "CC GLU 22": "OE1" <-> "OE2" Residue "CC ASP 25": "OD1" <-> "OD2" Residue "CC ASP 66": "OD1" <-> "OD2" Residue "CC GLU 69": "OE1" <-> "OE2" Residue "CC ARG 83": "NH1" <-> "NH2" Residue "CC GLU 89": "OE1" <-> "OE2" Residue "AD ASP 40": "OD1" <-> "OD2" Residue "BD ASP 25": "OD1" <-> "OD2" Residue "BD GLU 32": "OE1" <-> "OE2" Residue "BD GLU 89": "OE1" <-> "OE2" Residue "CD PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CD GLU 69": "OE1" <-> "OE2" Residue "CD ARG 83": "NH1" <-> "NH2" Residue "CD GLU 89": "OE1" <-> "OE2" Residue "AE GLU 29": "OE1" <-> "OE2" Residue "AE ASP 48": "OD1" <-> "OD2" Residue "BE GLU 13": "OE1" <-> "OE2" Residue "BE GLU 32": "OE1" <-> "OE2" Residue "BE GLU 53": "OE1" <-> "OE2" Residue "BE ASP 66": "OD1" <-> "OD2" Residue "CE GLU 22": "OE1" <-> "OE2" Residue "CE ASP 25": "OD1" <-> "OD2" Residue "CE ASP 66": "OD1" <-> "OD2" Residue "CE GLU 69": "OE1" <-> "OE2" Residue "CE ARG 83": "NH1" <-> "NH2" Residue "CE GLU 89": "OE1" <-> "OE2" Residue "AF GLU 7": "OE1" <-> "OE2" Residue "AF ASP 78": "OD1" <-> "OD2" Residue "BF GLU 13": "OE1" <-> "OE2" Residue "BF GLU 32": "OE1" <-> "OE2" Residue "BF GLU 53": "OE1" <-> "OE2" Residue "BF GLU 69": "OE1" <-> "OE2" Residue "BF ASP 73": "OD1" <-> "OD2" Residue "CF GLU 22": "OE1" <-> "OE2" Residue "CF ASP 66": "OD1" <-> "OD2" Residue "CF GLU 69": "OE1" <-> "OE2" Residue "CF ARG 83": "NH1" <-> "NH2" Residue "CF GLU 89": "OE1" <-> "OE2" Residue "AG GLU 29": "OE1" <-> "OE2" Residue "AG GLU 60": "OE1" <-> "OE2" Residue "BG GLU 13": "OE1" <-> "OE2" Residue "BG TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CG GLU 13": "OE1" <-> "OE2" Residue "CG GLU 22": "OE1" <-> "OE2" Residue "CG ASP 25": "OD1" <-> "OD2" Residue "CG GLU 69": "OE1" <-> "OE2" Residue "CG ARG 83": "NH1" <-> "NH2" Residue "CG GLU 87": "OE1" <-> "OE2" Residue "CG GLU 89": "OE1" <-> "OE2" Residue "AH ASP 40": "OD1" <-> "OD2" Residue "BH GLU 32": "OE1" <-> "OE2" Residue "BH TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH ASP 66": "OD1" <-> "OD2" Residue "BH GLU 89": "OE1" <-> "OE2" Residue "CH GLU 22": "OE1" <-> "OE2" Residue "CH ASP 25": "OD1" <-> "OD2" Residue "CH GLU 69": "OE1" <-> "OE2" Residue "CH ARG 83": "NH1" <-> "NH2" Residue "CH GLU 89": "OE1" <-> "OE2" Residue "AI GLU 7": "OE1" <-> "OE2" Residue "AI GLU 29": "OE1" <-> "OE2" Residue "AI ASP 48": "OD1" <-> "OD2" Residue "BI GLU 13": "OE1" <-> "OE2" Residue "BI ASP 25": "OD1" <-> "OD2" Residue "BI GLU 32": "OE1" <-> "OE2" Residue "BI PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI ASP 66": "OD1" <-> "OD2" Residue "BI GLU 89": "OE1" <-> "OE2" Residue "CI GLU 22": "OE1" <-> "OE2" Residue "CI ASP 66": "OD1" <-> "OD2" Residue "CI GLU 69": "OE1" <-> "OE2" Residue "CI ARG 83": "NH1" <-> "NH2" Residue "AJ GLU 7": "OE1" <-> "OE2" Residue "AJ GLU 29": "OE1" <-> "OE2" Residue "AJ GLU 60": "OE1" <-> "OE2" Residue "BJ ASP 25": "OD1" <-> "OD2" Residue "BJ GLU 32": "OE1" <-> "OE2" Residue "BJ PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CJ GLU 22": "OE1" <-> "OE2" Residue "CJ PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CJ GLU 69": "OE1" <-> "OE2" Residue "CJ ARG 83": "NH1" <-> "NH2" Residue "CJ GLU 89": "OE1" <-> "OE2" Residue "AK GLU 7": "OE1" <-> "OE2" Residue "BK GLU 13": "OE1" <-> "OE2" Residue "BK GLU 32": "OE1" <-> "OE2" Residue "BK GLU 69": "OE1" <-> "OE2" Residue "CK GLU 22": "OE1" <-> "OE2" Residue "CK ASP 25": "OD1" <-> "OD2" Residue "CK ASP 66": "OD1" <-> "OD2" Residue "CK GLU 69": "OE1" <-> "OE2" Residue "CK ARG 83": "NH1" <-> "NH2" Residue "CK GLU 89": "OE1" <-> "OE2" Residue "AL GLU 7": "OE1" <-> "OE2" Residue "AL ASP 78": "OD1" <-> "OD2" Residue "BL ASP 25": "OD1" <-> "OD2" Residue "BL GLU 32": "OE1" <-> "OE2" Residue "BL PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BL GLU 69": "OE1" <-> "OE2" Residue "CL GLU 13": "OE1" <-> "OE2" Residue "CL GLU 22": "OE1" <-> "OE2" Residue "CL PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL ASP 66": "OD1" <-> "OD2" Residue "CL GLU 69": "OE1" <-> "OE2" Residue "CL ARG 83": "NH1" <-> "NH2" Residue "CL GLU 89": "OE1" <-> "OE2" Residue "AM GLU 7": "OE1" <-> "OE2" Residue "AM GLU 60": "OE1" <-> "OE2" Residue "BM GLU 13": "OE1" <-> "OE2" Residue "BM GLU 32": "OE1" <-> "OE2" Residue "BM GLU 53": "OE1" <-> "OE2" Residue "BM ASP 66": "OD1" <-> "OD2" Residue "BM ASP 73": "OD1" <-> "OD2" Residue "BM GLU 89": "OE1" <-> "OE2" Residue "CM GLU 22": "OE1" <-> "OE2" Residue "CM ASP 25": "OD1" <-> "OD2" Residue "CM ASP 66": "OD1" <-> "OD2" Residue "CM GLU 69": "OE1" <-> "OE2" Residue "CM ARG 83": "NH1" <-> "NH2" Residue "CM GLU 89": "OE1" <-> "OE2" Residue "AN GLU 60": "OE1" <-> "OE2" Residue "BN GLU 13": "OE1" <-> "OE2" Residue "BN GLU 32": "OE1" <-> "OE2" Residue "BN ASP 66": "OD1" <-> "OD2" Residue "CN GLU 22": "OE1" <-> "OE2" Residue "CN ASP 25": "OD1" <-> "OD2" Residue "CN GLU 32": "OE1" <-> "OE2" Residue "CN GLU 69": "OE1" <-> "OE2" Residue "CN ARG 83": "NH1" <-> "NH2" Residue "CN GLU 89": "OE1" <-> "OE2" Residue "AO GLU 29": "OE1" <-> "OE2" Residue "BO GLU 13": "OE1" <-> "OE2" Residue "BO TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BO ASP 73": "OD1" <-> "OD2" Residue "CO GLU 22": "OE1" <-> "OE2" Residue "CO GLU 69": "OE1" <-> "OE2" Residue "CO ARG 83": "NH1" <-> "NH2" Residue "CO GLU 89": "OE1" <-> "OE2" Residue "BP GLU 13": "OE1" <-> "OE2" Residue "BP GLU 32": "OE1" <-> "OE2" Residue "BP PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CP GLU 22": "OE1" <-> "OE2" Residue "CP ASP 25": "OD1" <-> "OD2" Residue "CP GLU 69": "OE1" <-> "OE2" Residue "CP ARG 83": "NH1" <-> "NH2" Residue "CP GLU 89": "OE1" <-> "OE2" Residue "AQ GLU 60": "OE1" <-> "OE2" Residue "BQ GLU 13": "OE1" <-> "OE2" Residue "BQ GLU 32": "OE1" <-> "OE2" Residue "BQ GLU 53": "OE1" <-> "OE2" Residue "BQ ASP 66": "OD1" <-> "OD2" Residue "CQ GLU 22": "OE1" <-> "OE2" Residue "CQ ASP 66": "OD1" <-> "OD2" Residue "CQ GLU 69": "OE1" <-> "OE2" Residue "CQ ARG 83": "NH1" <-> "NH2" Residue "CQ GLU 89": "OE1" <-> "OE2" Residue "AR GLU 60": "OE1" <-> "OE2" Residue "BR ASP 25": "OD1" <-> "OD2" Residue "BR GLU 32": "OE1" <-> "OE2" Residue "CR GLU 22": "OE1" <-> "OE2" Residue "CR PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CR GLU 69": "OE1" <-> "OE2" Residue "CR ARG 83": "NH1" <-> "NH2" Residue "CR GLU 89": "OE1" <-> "OE2" Residue "BS GLU 13": "OE1" <-> "OE2" Residue "BS ASP 25": "OD1" <-> "OD2" Residue "BS TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BS ASP 73": "OD1" <-> "OD2" Residue "CS GLU 13": "OE1" <-> "OE2" Residue "CS GLU 22": "OE1" <-> "OE2" Residue "CS ASP 25": "OD1" <-> "OD2" Residue "CS TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CS GLU 69": "OE1" <-> "OE2" Residue "CS ARG 83": "NH1" <-> "NH2" Residue "CS GLU 89": "OE1" <-> "OE2" Residue "BT ASP 25": "OD1" <-> "OD2" Residue "BT GLU 32": "OE1" <-> "OE2" Residue "BT GLU 53": "OE1" <-> "OE2" Residue "CT GLU 22": "OE1" <-> "OE2" Residue "CT ASP 25": "OD1" <-> "OD2" Residue "CT GLU 32": "OE1" <-> "OE2" Residue "CT GLU 69": "OE1" <-> "OE2" Residue "CT ARG 83": "NH1" <-> "NH2" Residue "CT GLU 89": "OE1" <-> "OE2" Residue "AV GLU 7": "OE1" <-> "OE2" Residue "BV GLU 13": "OE1" <-> "OE2" Residue "BV GLU 32": "OE1" <-> "OE2" Residue "BV PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BV GLU 53": "OE1" <-> "OE2" Residue "BV GLU 69": "OE1" <-> "OE2" Residue "BV ASP 73": "OD1" <-> "OD2" Residue "CV GLU 22": "OE1" <-> "OE2" Residue "CV GLU 69": "OE1" <-> "OE2" Residue "CV ARG 83": "NH1" <-> "NH2" Residue "CV GLU 89": "OE1" <-> "OE2" Residue "AW GLU 29": "OE1" <-> "OE2" Residue "AW ASP 40": "OD1" <-> "OD2" Residue "AW ASP 48": "OD1" <-> "OD2" Residue "BW GLU 13": "OE1" <-> "OE2" Residue "BW GLU 32": "OE1" <-> "OE2" Residue "BW GLU 53": "OE1" <-> "OE2" Residue "BW ASP 66": "OD1" <-> "OD2" Residue "BW GLU 89": "OE1" <-> "OE2" Residue "CW GLU 22": "OE1" <-> "OE2" Residue "CW ASP 25": "OD1" <-> "OD2" Residue "CW ASP 66": "OD1" <-> "OD2" Residue "CW GLU 69": "OE1" <-> "OE2" Residue "CW ARG 83": "NH1" <-> "NH2" Residue "CW GLU 89": "OE1" <-> "OE2" Residue "BX GLU 13": "OE1" <-> "OE2" Residue "BX GLU 32": "OE1" <-> "OE2" Residue "BX GLU 87": "OE1" <-> "OE2" Residue "BX GLU 89": "OE1" <-> "OE2" Residue "CX GLU 22": "OE1" <-> "OE2" Residue "CX GLU 32": "OE1" <-> "OE2" Residue "CX GLU 69": "OE1" <-> "OE2" Residue "CX ARG 83": "NH1" <-> "NH2" Residue "CX GLU 89": "OE1" <-> "OE2" Residue "BY ASP 25": "OD1" <-> "OD2" Residue "BY GLU 32": "OE1" <-> "OE2" Residue "BY GLU 69": "OE1" <-> "OE2" Residue "CY GLU 22": "OE1" <-> "OE2" Residue "CY PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CY GLU 69": "OE1" <-> "OE2" Residue "CY ARG 83": "NH1" <-> "NH2" Residue "CY GLU 89": "OE1" <-> "OE2" Residue "AZ GLU 7": "OE1" <-> "OE2" Residue "AZ GLU 29": "OE1" <-> "OE2" Residue "AZ GLU 60": "OE1" <-> "OE2" Residue "BZ GLU 13": "OE1" <-> "OE2" Residue "BZ GLU 32": "OE1" <-> "OE2" Residue "BZ GLU 53": "OE1" <-> "OE2" Residue "BZ GLU 89": "OE1" <-> "OE2" Residue "CZ GLU 22": "OE1" <-> "OE2" Residue "CZ ASP 25": "OD1" <-> "OD2" Residue "CZ ARG 83": "NH1" <-> "NH2" Residue "CZ GLU 89": "OE1" <-> "OE2" Residue "Aa GLU 7": "OE1" <-> "OE2" Residue "Ba GLU 13": "OE1" <-> "OE2" Residue "Ba GLU 32": "OE1" <-> "OE2" Residue "Ba GLU 53": "OE1" <-> "OE2" Residue "Ba ASP 73": "OD1" <-> "OD2" Residue "Ca GLU 22": "OE1" <-> "OE2" Residue "Ca ASP 25": "OD1" <-> "OD2" Residue "Ca GLU 69": "OE1" <-> "OE2" Residue "Ca ARG 83": "NH1" <-> "NH2" Residue "Ca GLU 89": "OE1" <-> "OE2" Residue "Ab ASP 40": "OD1" <-> "OD2" Residue "Bb GLU 13": "OE1" <-> "OE2" Residue "Bb GLU 32": "OE1" <-> "OE2" Residue "Cb ASP 25": "OD1" <-> "OD2" Residue "Cb GLU 69": "OE1" <-> "OE2" Residue "Cb ARG 83": "NH1" <-> "NH2" Residue "Cb GLU 89": "OE1" <-> "OE2" Residue "Ac GLU 7": "OE1" <-> "OE2" Residue "Ac GLU 60": "OE1" <-> "OE2" Residue "Ac ASP 78": "OD1" <-> "OD2" Residue "Bc GLU 13": "OE1" <-> "OE2" Residue "Bc GLU 32": "OE1" <-> "OE2" Residue "Bc GLU 53": "OE1" <-> "OE2" Residue "Bc ASP 66": "OD1" <-> "OD2" Residue "Bc ASP 73": "OD1" <-> "OD2" Residue "Bc GLU 89": "OE1" <-> "OE2" Residue "Cc GLU 22": "OE1" <-> "OE2" Residue "Cc ASP 25": "OD1" <-> "OD2" Residue "Cc ASP 66": "OD1" <-> "OD2" Residue "Cc GLU 69": "OE1" <-> "OE2" Residue "Cc ARG 83": "NH1" <-> "NH2" Residue "Cc GLU 89": "OE1" <-> "OE2" Residue "Bd GLU 13": "OE1" <-> "OE2" Residue "Bd ASP 25": "OD1" <-> "OD2" Residue "Bd GLU 32": "OE1" <-> "OE2" Residue "Bd ASP 73": "OD1" <-> "OD2" Residue "Cd GLU 13": "OE1" <-> "OE2" Residue "Cd GLU 22": "OE1" <-> "OE2" Residue "Cd ASP 25": "OD1" <-> "OD2" Residue "Cd TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cd GLU 69": "OE1" <-> "OE2" Residue "Cd ARG 83": "NH1" <-> "NH2" Residue "Cd GLU 89": "OE1" <-> "OE2" Residue "Ae GLU 60": "OE1" <-> "OE2" Residue "Be ASP 25": "OD1" <-> "OD2" Residue "Be GLU 32": "OE1" <-> "OE2" Residue "Be GLU 69": "OE1" <-> "OE2" Residue "Be GLU 89": "OE1" <-> "OE2" Residue "Ce GLU 22": "OE1" <-> "OE2" Residue "Ce ASP 25": "OD1" <-> "OD2" Residue "Ce PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ce ASP 66": "OD1" <-> "OD2" Residue "Ce GLU 69": "OE1" <-> "OE2" Residue "Ce ARG 83": "NH1" <-> "NH2" Residue "Ce GLU 89": "OE1" <-> "OE2" Residue "Af GLU 7": "OE1" <-> "OE2" Residue "Af ASP 40": "OD1" <-> "OD2" Residue "Bf GLU 13": "OE1" <-> "OE2" Residue "Bf GLU 32": "OE1" <-> "OE2" Residue "Cf GLU 22": "OE1" <-> "OE2" Residue "Cf ASP 25": "OD1" <-> "OD2" Residue "Cf ASP 66": "OD1" <-> "OD2" Residue "Cf GLU 69": "OE1" <-> "OE2" Residue "Cf ARG 83": "NH1" <-> "NH2" Residue "Cf GLU 89": "OE1" <-> "OE2" Residue "Ag ASP 70": "OD1" <-> "OD2" Residue "Bg ASP 25": "OD1" <-> "OD2" Residue "Bg GLU 32": "OE1" <-> "OE2" Residue "Bg PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cg GLU 22": "OE1" <-> "OE2" Residue "Cg PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cg ASP 66": "OD1" <-> "OD2" Residue "Cg GLU 69": "OE1" <-> "OE2" Residue "Cg ARG 83": "NH1" <-> "NH2" Residue "Cg GLU 89": "OE1" <-> "OE2" Residue "Ah GLU 29": "OE1" <-> "OE2" Residue "Ah GLU 60": "OE1" <-> "OE2" Residue "Bh GLU 13": "OE1" <-> "OE2" Residue "Bh GLU 32": "OE1" <-> "OE2" Residue "Bh GLU 89": "OE1" <-> "OE2" Residue "Ch GLU 13": "OE1" <-> "OE2" Residue "Ch GLU 22": "OE1" <-> "OE2" Residue "Ch ASP 25": "OD1" <-> "OD2" Residue "Ch TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ch GLU 69": "OE1" <-> "OE2" Residue "Ch ARG 83": "NH1" <-> "NH2" Residue "Ch GLU 89": "OE1" <-> "OE2" Residue "Ai GLU 60": "OE1" <-> "OE2" Residue "Bi GLU 13": "OE1" <-> "OE2" Residue "Bi ASP 25": "OD1" <-> "OD2" Residue "Bi GLU 32": "OE1" <-> "OE2" Residue "Bi ASP 66": "OD1" <-> "OD2" Residue "Bi GLU 89": "OE1" <-> "OE2" Residue "Ci GLU 22": "OE1" <-> "OE2" Residue "Ci ASP 25": "OD1" <-> "OD2" Residue "Ci GLU 32": "OE1" <-> "OE2" Residue "Ci ASP 66": "OD1" <-> "OD2" Residue "Ci GLU 69": "OE1" <-> "OE2" Residue "Ci ARG 83": "NH1" <-> "NH2" Residue "Ci GLU 89": "OE1" <-> "OE2" Residue "Aj GLU 60": "OE1" <-> "OE2" Residue "Bj GLU 13": "OE1" <-> "OE2" Residue "Bj GLU 32": "OE1" <-> "OE2" Residue "Cj GLU 22": "OE1" <-> "OE2" Residue "Cj GLU 32": "OE1" <-> "OE2" Residue "Cj GLU 69": "OE1" <-> "OE2" Residue "Cj ARG 83": "NH1" <-> "NH2" Residue "Cj GLU 89": "OE1" <-> "OE2" Residue "Ak GLU 7": "OE1" <-> "OE2" Residue "Bk GLU 13": "OE1" <-> "OE2" Residue "Bk GLU 32": "OE1" <-> "OE2" Residue "Bk GLU 69": "OE1" <-> "OE2" Residue "Ck GLU 22": "OE1" <-> "OE2" Residue "Ck GLU 32": "OE1" <-> "OE2" Residue "Ck GLU 69": "OE1" <-> "OE2" Residue "Ck ARG 83": "NH1" <-> "NH2" Residue "Ck GLU 89": "OE1" <-> "OE2" Residue "Bl GLU 13": "OE1" <-> "OE2" Residue "Bl GLU 32": "OE1" <-> "OE2" Residue "Bl TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cl GLU 22": "OE1" <-> "OE2" Residue "Cl GLU 69": "OE1" <-> "OE2" Residue "Cl ARG 83": "NH1" <-> "NH2" Residue "Cl GLU 89": "OE1" <-> "OE2" Residue "Am GLU 7": "OE1" <-> "OE2" Residue "Am GLU 60": "OE1" <-> "OE2" Residue "Bm ASP 25": "OD1" <-> "OD2" Residue "Bm GLU 32": "OE1" <-> "OE2" Residue "Bm PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bm GLU 69": "OE1" <-> "OE2" Residue "Cm GLU 13": "OE1" <-> "OE2" Residue "Cm GLU 22": "OE1" <-> "OE2" Residue "Cm PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cm ASP 66": "OD1" <-> "OD2" Residue "Cm GLU 69": "OE1" <-> "OE2" Residue "Cm ARG 83": "NH1" <-> "NH2" Residue "Cm GLU 89": "OE1" <-> "OE2" Residue "An ASP 40": "OD1" <-> "OD2" Residue "An ASP 48": "OD1" <-> "OD2" Residue "An TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bn GLU 13": "OE1" <-> "OE2" Residue "Bn GLU 32": "OE1" <-> "OE2" Residue "Bn ASP 66": "OD1" <-> "OD2" Residue "Bn GLU 89": "OE1" <-> "OE2" Residue "Cn GLU 22": "OE1" <-> "OE2" Residue "Cn GLU 32": "OE1" <-> "OE2" Residue "Cn GLU 69": "OE1" <-> "OE2" Residue "Cn ARG 83": "NH1" <-> "NH2" Residue "Cn GLU 89": "OE1" <-> "OE2" Residue "Ao ASP 48": "OD1" <-> "OD2" Residue "Bo GLU 13": "OE1" <-> "OE2" Residue "Bo ASP 25": "OD1" <-> "OD2" Residue "Bo GLU 32": "OE1" <-> "OE2" Residue "Bo PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bo GLU 53": "OE1" <-> "OE2" Residue "Bo ASP 66": "OD1" <-> "OD2" Residue "Bo ASP 73": "OD1" <-> "OD2" Residue "Bo GLU 87": "OE1" <-> "OE2" Residue "Co GLU 22": "OE1" <-> "OE2" Residue "Co ASP 25": "OD1" <-> "OD2" Residue "Co GLU 69": "OE1" <-> "OE2" Residue "Co ARG 83": "NH1" <-> "NH2" Residue "Co GLU 89": "OE1" <-> "OE2" Residue "Ap GLU 7": "OE1" <-> "OE2" Residue "Bp GLU 13": "OE1" <-> "OE2" Residue "Bp GLU 32": "OE1" <-> "OE2" Residue "Bp GLU 53": "OE1" <-> "OE2" Residue "Cp GLU 22": "OE1" <-> "OE2" Residue "Cp ASP 25": "OD1" <-> "OD2" Residue "Cp ASP 66": "OD1" <-> "OD2" Residue "Cp GLU 69": "OE1" <-> "OE2" Residue "Cp ARG 83": "NH1" <-> "NH2" Residue "Cp GLU 89": "OE1" <-> "OE2" Residue "Aq GLU 29": "OE1" <-> "OE2" Residue "Bq GLU 13": "OE1" <-> "OE2" Residue "Bq GLU 32": "OE1" <-> "OE2" Residue "Bq TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bq ASP 73": "OD1" <-> "OD2" Residue "Cq GLU 22": "OE1" <-> "OE2" Residue "Cq GLU 69": "OE1" <-> "OE2" Residue "Cq ARG 83": "NH1" <-> "NH2" Residue "Cq GLU 89": "OE1" <-> "OE2" Residue "Ar GLU 7": "OE1" <-> "OE2" Residue "Ar GLU 29": "OE1" <-> "OE2" Residue "Ar GLU 60": "OE1" <-> "OE2" Residue "Br GLU 13": "OE1" <-> "OE2" Residue "Br ASP 25": "OD1" <-> "OD2" Residue "Br GLU 32": "OE1" <-> "OE2" Residue "Br GLU 53": "OE1" <-> "OE2" Residue "Br ASP 66": "OD1" <-> "OD2" Residue "Br GLU 89": "OE1" <-> "OE2" Residue "Cr GLU 22": "OE1" <-> "OE2" Residue "Cr ASP 66": "OD1" <-> "OD2" Residue "Cr GLU 69": "OE1" <-> "OE2" Residue "Cr ARG 83": "NH1" <-> "NH2" Residue "Cr GLU 89": "OE1" <-> "OE2" Residue "As GLU 7": "OE1" <-> "OE2" Residue "As GLU 60": "OE1" <-> "OE2" Residue "Bs ASP 25": "OD1" <-> "OD2" Residue "Bs GLU 32": "OE1" <-> "OE2" Residue "Cs GLU 13": "OE1" <-> "OE2" Residue "Cs GLU 22": "OE1" <-> "OE2" Residue "Cs ASP 25": "OD1" <-> "OD2" Residue "Cs PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cs ASP 66": "OD1" <-> "OD2" Residue "Cs GLU 69": "OE1" <-> "OE2" Residue "Cs ARG 83": "NH1" <-> "NH2" Residue "Cs GLU 89": "OE1" <-> "OE2" Residue "At ASP 78": "OD1" <-> "OD2" Residue "Bt GLU 13": "OE1" <-> "OE2" Residue "Bt ASP 25": "OD1" <-> "OD2" Residue "Bt GLU 32": "OE1" <-> "OE2" Residue "Bt GLU 89": "OE1" <-> "OE2" Residue "Ct GLU 22": "OE1" <-> "OE2" Residue "Ct ASP 25": "OD1" <-> "OD2" Residue "Ct GLU 69": "OE1" <-> "OE2" Residue "Ct ARG 83": "NH1" <-> "NH2" Residue "Av GLU 7": "OE1" <-> "OE2" Residue "Av ASP 78": "OD1" <-> "OD2" Residue "Bv GLU 32": "OE1" <-> "OE2" Residue "Bv GLU 53": "OE1" <-> "OE2" Residue "Bv GLU 69": "OE1" <-> "OE2" Residue "Cv GLU 22": "OE1" <-> "OE2" Residue "Cv ASP 25": "OD1" <-> "OD2" Residue "Cv GLU 32": "OE1" <-> "OE2" Residue "Cv ASP 66": "OD1" <-> "OD2" Residue "Cv GLU 69": "OE1" <-> "OE2" Residue "Cv ARG 83": "NH1" <-> "NH2" Residue "Cv GLU 89": "OE1" <-> "OE2" Residue "Bw GLU 13": "OE1" <-> "OE2" Residue "Bw ASP 25": "OD1" <-> "OD2" Residue "Bw GLU 32": "OE1" <-> "OE2" Residue "Bw PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bw GLU 53": "OE1" <-> "OE2" Residue "Bw GLU 89": "OE1" <-> "OE2" Residue "Cw GLU 22": "OE1" <-> "OE2" Residue "Cw ASP 25": "OD1" <-> "OD2" Residue "Cw ASP 66": "OD1" <-> "OD2" Residue "Cw GLU 69": "OE1" <-> "OE2" Residue "Cw ARG 83": "NH1" <-> "NH2" Residue "Cw GLU 89": "OE1" <-> "OE2" Residue "Bx GLU 13": "OE1" <-> "OE2" Residue "Cx GLU 13": "OE1" <-> "OE2" Residue "Cx GLU 22": "OE1" <-> "OE2" Residue "Cx ASP 25": "OD1" <-> "OD2" Residue "Cx GLU 69": "OE1" <-> "OE2" Residue "Cx ARG 83": "NH1" <-> "NH2" Residue "Cx GLU 89": "OE1" <-> "OE2" Residue "Ay TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "By GLU 13": "OE1" <-> "OE2" Residue "By ASP 25": "OD1" <-> "OD2" Residue "By GLU 32": "OE1" <-> "OE2" Residue "By ASP 66": "OD1" <-> "OD2" Residue "By GLU 69": "OE1" <-> "OE2" Residue "Cy GLU 22": "OE1" <-> "OE2" Residue "Cy GLU 32": "OE1" <-> "OE2" Residue "Cy GLU 69": "OE1" <-> "OE2" Residue "Cy ARG 83": "NH1" <-> "NH2" Residue "Cy GLU 89": "OE1" <-> "OE2" Residue "Az GLU 29": "OE1" <-> "OE2" Residue "Az ASP 70": "OD1" <-> "OD2" Residue "Az ASP 78": "OD1" <-> "OD2" Residue "Bz ASP 25": "OD1" <-> "OD2" Residue "Bz GLU 32": "OE1" <-> "OE2" Residue "Bz PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bz ASP 73": "OD1" <-> "OD2" Residue "Cz GLU 22": "OE1" <-> "OE2" Residue "Cz PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cz GLU 69": "OE1" <-> "OE2" Residue "Cz ARG 83": "NH1" <-> "NH2" Residue "Cz GLU 89": "OE1" <-> "OE2" Residue "A0 GLU 7": "OE1" <-> "OE2" Residue "A0 ASP 78": "OD1" <-> "OD2" Residue "B0 GLU 13": "OE1" <-> "OE2" Residue "B0 GLU 32": "OE1" <-> "OE2" Residue "B0 GLU 53": "OE1" <-> "OE2" Residue "B0 GLU 69": "OE1" <-> "OE2" Residue "C0 GLU 22": "OE1" <-> "OE2" Residue "C0 ASP 66": "OD1" <-> "OD2" Residue "C0 GLU 69": "OE1" <-> "OE2" Residue "C0 ARG 83": "NH1" <-> "NH2" Residue "C0 GLU 89": "OE1" <-> "OE2" Residue "A1 ASP 40": "OD1" <-> "OD2" Residue "A1 GLU 60": "OE1" <-> "OE2" Residue "B1 ASP 25": "OD1" <-> "OD2" Residue "B1 GLU 32": "OE1" <-> "OE2" Residue "B1 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 GLU 69": "OE1" <-> "OE2" Residue "C1 GLU 22": "OE1" <-> "OE2" Residue "C1 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C1 ASP 66": "OD1" <-> "OD2" Residue "C1 GLU 69": "OE1" <-> "OE2" Residue "C1 ARG 83": "NH1" <-> "NH2" Residue "C1 GLU 89": "OE1" <-> "OE2" Residue "A2 GLU 7": "OE1" <-> "OE2" Residue "A2 GLU 60": "OE1" <-> "OE2" Residue "A2 ASP 70": "OD1" <-> "OD2" Residue "B2 GLU 13": "OE1" <-> "OE2" Residue "B2 GLU 32": "OE1" <-> "OE2" Residue "B2 GLU 53": "OE1" <-> "OE2" Residue "B2 GLU 87": "OE1" <-> "OE2" Residue "C2 GLU 22": "OE1" <-> "OE2" Residue "C2 GLU 32": "OE1" <-> "OE2" Residue "C2 GLU 69": "OE1" <-> "OE2" Residue "C2 ARG 83": "NH1" <-> "NH2" Residue "C2 GLU 89": "OE1" <-> "OE2" Residue "A3 GLU 29": "OE1" <-> "OE2" Residue "B3 GLU 13": "OE1" <-> "OE2" Residue "B3 GLU 32": "OE1" <-> "OE2" Residue "B3 TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 GLU 22": "OE1" <-> "OE2" Residue "C3 ASP 66": "OD1" <-> "OD2" Residue "C3 GLU 69": "OE1" <-> "OE2" Residue "C3 ARG 83": "NH1" <-> "NH2" Residue "C3 GLU 89": "OE1" <-> "OE2" Residue "A4 GLU 29": "OE1" <-> "OE2" Residue "A4 ASP 48": "OD1" <-> "OD2" Residue "B4 GLU 13": "OE1" <-> "OE2" Residue "B4 GLU 32": "OE1" <-> "OE2" Residue "B4 GLU 53": "OE1" <-> "OE2" Residue "B4 ASP 66": "OD1" <-> "OD2" Residue "B4 ASP 73": "OD1" <-> "OD2" Residue "C4 GLU 22": "OE1" <-> "OE2" Residue "C4 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C4 ASP 66": "OD1" <-> "OD2" Residue "C4 GLU 69": "OE1" <-> "OE2" Residue "C4 ARG 83": "NH1" <-> "NH2" Residue "C4 GLU 89": "OE1" <-> "OE2" Residue "A5 GLU 7": "OE1" <-> "OE2" Residue "A5 ASP 78": "OD1" <-> "OD2" Residue "B5 GLU 13": "OE1" <-> "OE2" Residue "B5 GLU 32": "OE1" <-> "OE2" Residue "B5 GLU 53": "OE1" <-> "OE2" Residue "B5 GLU 69": "OE1" <-> "OE2" Residue "C5 GLU 22": "OE1" <-> "OE2" Residue "C5 ASP 25": "OD1" <-> "OD2" Residue "C5 ASP 66": "OD1" <-> "OD2" Residue "C5 GLU 69": "OE1" <-> "OE2" Residue "C5 ARG 83": "NH1" <-> "NH2" Residue "C5 GLU 89": "OE1" <-> "OE2" Residue "A6 ASP 48": "OD1" <-> "OD2" Residue "A6 GLU 60": "OE1" <-> "OE2" Residue "B6 GLU 13": "OE1" <-> "OE2" Residue "B6 ASP 25": "OD1" <-> "OD2" Residue "B6 GLU 32": "OE1" <-> "OE2" Residue "B6 ASP 66": "OD1" <-> "OD2" Residue "C6 GLU 22": "OE1" <-> "OE2" Residue "C6 GLU 32": "OE1" <-> "OE2" Residue "C6 GLU 69": "OE1" <-> "OE2" Residue "C6 ARG 83": "NH1" <-> "NH2" Residue "C6 GLU 89": "OE1" <-> "OE2" Residue "A7 GLU 7": "OE1" <-> "OE2" Residue "A7 GLU 60": "OE1" <-> "OE2" Residue "A7 ASP 78": "OD1" <-> "OD2" Residue "B7 GLU 69": "OE1" <-> "OE2" Residue "C7 GLU 13": "OE1" <-> "OE2" Residue "C7 GLU 22": "OE1" <-> "OE2" Residue "C7 ASP 25": "OD1" <-> "OD2" Residue "C7 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C7 ASP 66": "OD1" <-> "OD2" Residue "C7 GLU 69": "OE1" <-> "OE2" Residue "C7 ARG 83": "NH1" <-> "NH2" Residue "C7 GLU 89": "OE1" <-> "OE2" Residue "A8 GLU 7": "OE1" <-> "OE2" Residue "A8 GLU 60": "OE1" <-> "OE2" Residue "B8 GLU 13": "OE1" <-> "OE2" Residue "B8 GLU 32": "OE1" <-> "OE2" Residue "B8 GLU 53": "OE1" <-> "OE2" Residue "B8 ASP 66": "OD1" <-> "OD2" Residue "B8 GLU 89": "OE1" <-> "OE2" Residue "C8 GLU 22": "OE1" <-> "OE2" Residue "C8 ASP 25": "OD1" <-> "OD2" Residue "C8 ASP 66": "OD1" <-> "OD2" Residue "C8 GLU 69": "OE1" <-> "OE2" Residue "C8 ARG 83": "NH1" <-> "NH2" Residue "C8 GLU 89": "OE1" <-> "OE2" Residue "A9 GLU 7": "OE1" <-> "OE2" Residue "A9 GLU 60": "OE1" <-> "OE2" Residue "B9 GLU 13": "OE1" <-> "OE2" Residue "B9 GLU 32": "OE1" <-> "OE2" Residue "C9 GLU 13": "OE1" <-> "OE2" Residue "C9 GLU 22": "OE1" <-> "OE2" Residue "C9 ASP 66": "OD1" <-> "OD2" Residue "C9 GLU 69": "OE1" <-> "OE2" Residue "C9 ARG 83": "NH1" <-> "NH2" Residue "C9 GLU 89": "OE1" <-> "OE2" Time to flip residues: 0.28s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 114840 Number of models: 1 Model: "" Number of chains: 180 Chain: "AA" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BA" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CA" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AB" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BB" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CB" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AC" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BC" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CC" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AD" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BD" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CD" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AE" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BE" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CE" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AF" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BF" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CF" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AG" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BG" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CG" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AH" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BH" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CH" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AI" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BI" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CI" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AJ" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BJ" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CJ" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AK" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BK" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CK" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AL" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BL" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CL" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AM" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BM" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CM" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AN" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BN" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CN" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AO" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BO" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CO" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AP" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BP" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CP" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AQ" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BQ" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CQ" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AR" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BR" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CR" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AS" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BS" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CS" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AT" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BT" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CT" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AV" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BV" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CV" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AW" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BW" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CW" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AX" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BX" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CX" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AY" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BY" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CY" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "AZ" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "BZ" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "CZ" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Aa" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Ba" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Ca" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ab" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bb" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cb" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ac" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bc" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cc" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ad" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bd" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cd" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ae" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Be" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Ce" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Af" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bf" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cf" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ag" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bg" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cg" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ah" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bh" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Ch" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ai" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bi" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Ci" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Aj" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bj" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cj" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ak" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bk" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Ck" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Al" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bl" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cl" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Am" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bm" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cm" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "An" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bn" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cn" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ao" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bo" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Co" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ap" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bp" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cp" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Aq" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bq" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cq" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ar" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Br" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cr" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "As" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bs" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cs" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "At" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bt" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Ct" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Av" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bv" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cv" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Aw" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bw" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cw" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ax" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bx" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cx" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Ay" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "By" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cy" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "Az" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "Bz" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "Cz" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "A0" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "B0" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "C0" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "A1" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "B1" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "C1" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "A2" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "B2" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "C2" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "A3" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "B3" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "C3" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "A4" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "B4" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "C4" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "A5" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "B5" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "C5" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "A6" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "B6" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "C6" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "A7" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "B7" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "C7" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "A8" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "B8" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "C8" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Chain: "A9" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 612 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "B9" Number of atoms: 655 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Conformer: "B" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} bond proxies already assigned to first conformer: 644 Chain: "C9" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 647 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 3, 'TRANS': 87} Time building chain proxies: 56.44, per 1000 atoms: 0.49 Number of scatterers: 114840 At special positions: 0 Unit cell: (224.46, 224.46, 224.46, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 660 16.00 O 21180 8.00 N 21060 7.00 C 71940 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: 29.39 Conformation dependent library (CDL) restraints added in 21.6 seconds 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 27960 Finding SS restraints... Secondary structure from input PDB file: 480 helices and 180 sheets defined 32.2% alpha, 31.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.25 Creating SS restraints... Processing helix chain 'AA' and resid 16 through 20 Processing helix chain 'AA' and resid 56 through 62 removed outlier: 4.099A pdb=" N GLUAA 60 " --> pdb=" O SERAA 56 " (cutoff:3.500A) Processing helix chain 'BA' and resid 17 through 31 removed outlier: 3.551A pdb=" N ALABA 31 " --> pdb=" O METBA 27 " (cutoff:3.500A) Processing helix chain 'BA' and resid 53 through 68 removed outlier: 3.525A pdb=" N ALABA 59 " --> pdb=" O GLYBA 55 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N CYSBA 68 " --> pdb=" O GLYBA 64 " (cutoff:3.500A) Processing helix chain 'BA' and resid 85 through 90 Processing helix chain 'CA' and resid 17 through 31 Processing helix chain 'CA' and resid 53 through 67 removed outlier: 3.615A pdb=" N ALACA 59 " --> pdb=" O GLYCA 55 " (cutoff:3.500A) Processing helix chain 'CA' and resid 85 through 90 Processing helix chain 'AB' and resid 16 through 20 Processing helix chain 'AB' and resid 56 through 62 removed outlier: 4.176A pdb=" N GLUAB 60 " --> pdb=" O SERAB 56 " (cutoff:3.500A) Processing helix chain 'BB' and resid 17 through 31 removed outlier: 3.530A pdb=" N ALABB 31 " --> pdb=" O METBB 27 " (cutoff:3.500A) Processing helix chain 'BB' and resid 53 through 68 removed outlier: 3.541A pdb=" N ALABB 59 " --> pdb=" O GLYBB 55 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYSBB 68 " --> pdb=" O GLYBB 64 " (cutoff:3.500A) Processing helix chain 'BB' and resid 85 through 90 Processing helix chain 'CB' and resid 17 through 31 Processing helix chain 'CB' and resid 53 through 67 removed outlier: 3.625A pdb=" N ALACB 59 " --> pdb=" O GLYCB 55 " (cutoff:3.500A) Processing helix chain 'CB' and resid 85 through 90 Processing helix chain 'AC' and resid 16 through 20 Processing helix chain 'AC' and resid 56 through 62 removed outlier: 4.216A pdb=" N GLUAC 60 " --> pdb=" O SERAC 56 " (cutoff:3.500A) Processing helix chain 'BC' and resid 17 through 31 removed outlier: 3.505A pdb=" N ALABC 31 " --> pdb=" O METBC 27 " (cutoff:3.500A) Processing helix chain 'BC' and resid 53 through 68 removed outlier: 3.519A pdb=" N ALABC 59 " --> pdb=" O GLYBC 55 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N CYSBC 68 " --> pdb=" O GLYBC 64 " (cutoff:3.500A) Processing helix chain 'BC' and resid 85 through 90 Processing helix chain 'CC' and resid 17 through 31 Processing helix chain 'CC' and resid 53 through 67 removed outlier: 3.600A pdb=" N ALACC 59 " --> pdb=" O GLYCC 55 " (cutoff:3.500A) Processing helix chain 'CC' and resid 85 through 90 Processing helix chain 'AD' and resid 16 through 20 Processing helix chain 'AD' and resid 56 through 62 removed outlier: 4.196A pdb=" N GLUAD 60 " --> pdb=" O SERAD 56 " (cutoff:3.500A) Processing helix chain 'BD' and resid 17 through 31 removed outlier: 3.517A pdb=" N ALABD 31 " --> pdb=" O METBD 27 " (cutoff:3.500A) Processing helix chain 'BD' and resid 53 through 68 removed outlier: 3.515A pdb=" N ALABD 59 " --> pdb=" O GLYBD 55 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYSBD 68 " --> pdb=" O GLYBD 64 " (cutoff:3.500A) Processing helix chain 'BD' and resid 85 through 90 Processing helix chain 'CD' and resid 17 through 31 Processing helix chain 'CD' and resid 53 through 67 removed outlier: 3.631A pdb=" N ALACD 59 " --> pdb=" O GLYCD 55 " (cutoff:3.500A) Processing helix chain 'CD' and resid 85 through 90 Processing helix chain 'AE' and resid 16 through 20 Processing helix chain 'AE' and resid 56 through 62 removed outlier: 4.055A pdb=" N GLUAE 60 " --> pdb=" O SERAE 56 " (cutoff:3.500A) Processing helix chain 'BE' and resid 17 through 31 removed outlier: 3.506A pdb=" N ALABE 31 " --> pdb=" O METBE 27 " (cutoff:3.500A) Processing helix chain 'BE' and resid 53 through 68 removed outlier: 3.572A pdb=" N ALABE 59 " --> pdb=" O GLYBE 55 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYSBE 68 " --> pdb=" O GLYBE 64 " (cutoff:3.500A) Processing helix chain 'BE' and resid 85 through 90 Processing helix chain 'CE' and resid 17 through 31 Processing helix chain 'CE' and resid 53 through 67 removed outlier: 3.624A pdb=" N ALACE 59 " --> pdb=" O GLYCE 55 " (cutoff:3.500A) Processing helix chain 'CE' and resid 85 through 90 Processing helix chain 'AF' and resid 16 through 20 Processing helix chain 'AF' and resid 56 through 62 removed outlier: 4.095A pdb=" N GLUAF 60 " --> pdb=" O SERAF 56 " (cutoff:3.500A) Processing helix chain 'BF' and resid 17 through 31 removed outlier: 3.573A pdb=" N ALABF 31 " --> pdb=" O METBF 27 " (cutoff:3.500A) Processing helix chain 'BF' and resid 53 through 68 removed outlier: 3.524A pdb=" N ALABF 59 " --> pdb=" O GLYBF 55 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N CYSBF 68 " --> pdb=" O GLYBF 64 " (cutoff:3.500A) Processing helix chain 'BF' and resid 85 through 90 Processing helix chain 'CF' and resid 17 through 31 Processing helix chain 'CF' and resid 53 through 67 removed outlier: 3.612A pdb=" N ALACF 59 " --> pdb=" O GLYCF 55 " (cutoff:3.500A) Processing helix chain 'CF' and resid 85 through 90 Processing helix chain 'AG' and resid 16 through 20 removed outlier: 3.558A pdb=" N GLYAG 20 " --> pdb=" O ALAAG 17 " (cutoff:3.500A) Processing helix chain 'AG' and resid 56 through 62 removed outlier: 4.194A pdb=" N GLUAG 60 " --> pdb=" O SERAG 56 " (cutoff:3.500A) Processing helix chain 'BG' and resid 17 through 31 removed outlier: 3.511A pdb=" N ALABG 31 " --> pdb=" O METBG 27 " (cutoff:3.500A) Processing helix chain 'BG' and resid 53 through 68 removed outlier: 3.516A pdb=" N ALABG 59 " --> pdb=" O GLYBG 55 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N CYSBG 68 " --> pdb=" O GLYBG 64 " (cutoff:3.500A) Processing helix chain 'BG' and resid 85 through 90 Processing helix chain 'CG' and resid 17 through 31 Processing helix chain 'CG' and resid 53 through 67 removed outlier: 3.608A pdb=" N ALACG 59 " --> pdb=" O GLYCG 55 " (cutoff:3.500A) Processing helix chain 'CG' and resid 85 through 90 Processing helix chain 'AH' and resid 16 through 20 Processing helix chain 'AH' and resid 56 through 62 removed outlier: 4.139A pdb=" N GLUAH 60 " --> pdb=" O SERAH 56 " (cutoff:3.500A) Processing helix chain 'BH' and resid 17 through 31 removed outlier: 3.539A pdb=" N ALABH 31 " --> pdb=" O METBH 27 " (cutoff:3.500A) Processing helix chain 'BH' and resid 53 through 68 removed outlier: 3.548A pdb=" N ALABH 59 " --> pdb=" O GLYBH 55 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYSBH 68 " --> pdb=" O GLYBH 64 " (cutoff:3.500A) Processing helix chain 'BH' and resid 85 through 90 Processing helix chain 'CH' and resid 17 through 31 Processing helix chain 'CH' and resid 53 through 67 removed outlier: 3.628A pdb=" N ALACH 59 " --> pdb=" O GLYCH 55 " (cutoff:3.500A) Processing helix chain 'CH' and resid 85 through 90 Processing helix chain 'AI' and resid 16 through 20 Processing helix chain 'AI' and resid 56 through 62 removed outlier: 4.128A pdb=" N GLUAI 60 " --> pdb=" O SERAI 56 " (cutoff:3.500A) Processing helix chain 'BI' and resid 17 through 31 removed outlier: 3.548A pdb=" N ALABI 31 " --> pdb=" O METBI 27 " (cutoff:3.500A) Processing helix chain 'BI' and resid 53 through 68 removed outlier: 3.574A pdb=" N ALABI 59 " --> pdb=" O GLYBI 55 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYSBI 68 " --> pdb=" O GLYBI 64 " (cutoff:3.500A) Processing helix chain 'BI' and resid 85 through 90 Processing helix chain 'CI' and resid 17 through 31 Processing helix chain 'CI' and resid 53 through 67 removed outlier: 3.627A pdb=" N ALACI 59 " --> pdb=" O GLYCI 55 " (cutoff:3.500A) Processing helix chain 'CI' and resid 85 through 90 Processing helix chain 'AJ' and resid 16 through 20 Processing helix chain 'AJ' and resid 56 through 62 removed outlier: 4.184A pdb=" N GLUAJ 60 " --> pdb=" O SERAJ 56 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 17 through 31 removed outlier: 3.510A pdb=" N ALABJ 31 " --> pdb=" O METBJ 27 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 53 through 68 removed outlier: 3.515A pdb=" N ALABJ 59 " --> pdb=" O GLYBJ 55 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYSBJ 68 " --> pdb=" O GLYBJ 64 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 85 through 90 Processing helix chain 'CJ' and resid 17 through 31 Processing helix chain 'CJ' and resid 53 through 67 removed outlier: 3.629A pdb=" N ALACJ 59 " --> pdb=" O GLYCJ 55 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 85 through 90 Processing helix chain 'AK' and resid 16 through 20 Processing helix chain 'AK' and resid 56 through 62 removed outlier: 4.096A pdb=" N GLUAK 60 " --> pdb=" O SERAK 56 " (cutoff:3.500A) Processing helix chain 'BK' and resid 17 through 31 removed outlier: 3.574A pdb=" N ALABK 31 " --> pdb=" O METBK 27 " (cutoff:3.500A) Processing helix chain 'BK' and resid 53 through 68 removed outlier: 3.525A pdb=" N ALABK 59 " --> pdb=" O GLYBK 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N CYSBK 68 " --> pdb=" O GLYBK 64 " (cutoff:3.500A) Processing helix chain 'BK' and resid 85 through 90 Processing helix chain 'CK' and resid 17 through 31 Processing helix chain 'CK' and resid 53 through 67 removed outlier: 3.609A pdb=" N ALACK 59 " --> pdb=" O GLYCK 55 " (cutoff:3.500A) Processing helix chain 'CK' and resid 85 through 90 Processing helix chain 'AL' and resid 16 through 20 Processing helix chain 'AL' and resid 56 through 62 removed outlier: 4.173A pdb=" N GLUAL 60 " --> pdb=" O SERAL 56 " (cutoff:3.500A) Processing helix chain 'BL' and resid 17 through 31 removed outlier: 3.513A pdb=" N ALABL 31 " --> pdb=" O METBL 27 " (cutoff:3.500A) Processing helix chain 'BL' and resid 53 through 68 removed outlier: 3.513A pdb=" N ALABL 59 " --> pdb=" O GLYBL 55 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N CYSBL 68 " --> pdb=" O GLYBL 64 " (cutoff:3.500A) Processing helix chain 'BL' and resid 85 through 90 Processing helix chain 'CL' and resid 17 through 31 Processing helix chain 'CL' and resid 53 through 67 removed outlier: 3.635A pdb=" N ALACL 59 " --> pdb=" O GLYCL 55 " (cutoff:3.500A) Processing helix chain 'CL' and resid 85 through 90 Processing helix chain 'AM' and resid 16 through 20 Processing helix chain 'AM' and resid 56 through 62 removed outlier: 4.131A pdb=" N GLUAM 60 " --> pdb=" O SERAM 56 " (cutoff:3.500A) Processing helix chain 'BM' and resid 17 through 31 removed outlier: 3.511A pdb=" N ALABM 31 " --> pdb=" O METBM 27 " (cutoff:3.500A) Processing helix chain 'BM' and resid 53 through 68 removed outlier: 3.572A pdb=" N ALABM 59 " --> pdb=" O GLYBM 55 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N CYSBM 68 " --> pdb=" O GLYBM 64 " (cutoff:3.500A) Processing helix chain 'BM' and resid 85 through 90 Processing helix chain 'CM' and resid 17 through 31 Processing helix chain 'CM' and resid 53 through 67 removed outlier: 3.626A pdb=" N ALACM 59 " --> pdb=" O GLYCM 55 " (cutoff:3.500A) Processing helix chain 'CM' and resid 85 through 90 Processing helix chain 'AN' and resid 16 through 20 Processing helix chain 'AN' and resid 56 through 62 removed outlier: 4.177A pdb=" N GLUAN 60 " --> pdb=" O SERAN 56 " (cutoff:3.500A) Processing helix chain 'BN' and resid 17 through 31 removed outlier: 3.515A pdb=" N ALABN 31 " --> pdb=" O METBN 27 " (cutoff:3.500A) Processing helix chain 'BN' and resid 53 through 68 removed outlier: 3.555A pdb=" N ALABN 59 " --> pdb=" O GLYBN 55 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N CYSBN 68 " --> pdb=" O GLYBN 64 " (cutoff:3.500A) Processing helix chain 'BN' and resid 85 through 90 Processing helix chain 'CN' and resid 17 through 31 Processing helix chain 'CN' and resid 53 through 67 removed outlier: 3.626A pdb=" N ALACN 59 " --> pdb=" O GLYCN 55 " (cutoff:3.500A) Processing helix chain 'CN' and resid 85 through 90 Processing helix chain 'AO' and resid 16 through 20 removed outlier: 3.519A pdb=" N GLYAO 20 " --> pdb=" O ALAAO 17 " (cutoff:3.500A) Processing helix chain 'AO' and resid 56 through 62 removed outlier: 4.213A pdb=" N GLUAO 60 " --> pdb=" O SERAO 56 " (cutoff:3.500A) Processing helix chain 'BO' and resid 17 through 31 removed outlier: 3.539A pdb=" N ALABO 31 " --> pdb=" O METBO 27 " (cutoff:3.500A) Processing helix chain 'BO' and resid 53 through 68 removed outlier: 3.507A pdb=" N ALABO 59 " --> pdb=" O GLYBO 55 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N CYSBO 68 " --> pdb=" O GLYBO 64 " (cutoff:3.500A) Processing helix chain 'BO' and resid 85 through 90 Processing helix chain 'CO' and resid 17 through 31 Processing helix chain 'CO' and resid 53 through 67 removed outlier: 3.599A pdb=" N ALACO 59 " --> pdb=" O GLYCO 55 " (cutoff:3.500A) Processing helix chain 'CO' and resid 85 through 90 Processing helix chain 'AP' and resid 16 through 20 Processing helix chain 'AP' and resid 56 through 62 removed outlier: 4.141A pdb=" N GLUAP 60 " --> pdb=" O SERAP 56 " (cutoff:3.500A) Processing helix chain 'BP' and resid 17 through 31 removed outlier: 3.574A pdb=" N ALABP 31 " --> pdb=" O METBP 27 " (cutoff:3.500A) Processing helix chain 'BP' and resid 53 through 68 removed outlier: 3.523A pdb=" N ALABP 59 " --> pdb=" O GLYBP 55 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N CYSBP 68 " --> pdb=" O GLYBP 64 " (cutoff:3.500A) Processing helix chain 'BP' and resid 85 through 90 Processing helix chain 'CP' and resid 17 through 31 Processing helix chain 'CP' and resid 53 through 67 removed outlier: 3.615A pdb=" N ALACP 59 " --> pdb=" O GLYCP 55 " (cutoff:3.500A) Processing helix chain 'CP' and resid 85 through 90 Processing helix chain 'AQ' and resid 16 through 20 Processing helix chain 'AQ' and resid 56 through 62 removed outlier: 4.128A pdb=" N GLUAQ 60 " --> pdb=" O SERAQ 56 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 17 through 31 removed outlier: 3.533A pdb=" N ALABQ 31 " --> pdb=" O METBQ 27 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 53 through 68 removed outlier: 3.574A pdb=" N ALABQ 59 " --> pdb=" O GLYBQ 55 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N CYSBQ 68 " --> pdb=" O GLYBQ 64 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 85 through 90 Processing helix chain 'CQ' and resid 17 through 31 Processing helix chain 'CQ' and resid 53 through 67 removed outlier: 3.632A pdb=" N ALACQ 59 " --> pdb=" O GLYCQ 55 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 85 through 90 Processing helix chain 'AR' and resid 16 through 20 Processing helix chain 'AR' and resid 56 through 62 removed outlier: 4.176A pdb=" N GLUAR 60 " --> pdb=" O SERAR 56 " (cutoff:3.500A) Processing helix chain 'BR' and resid 17 through 31 removed outlier: 3.513A pdb=" N ALABR 31 " --> pdb=" O METBR 27 " (cutoff:3.500A) Processing helix chain 'BR' and resid 53 through 68 removed outlier: 3.515A pdb=" N ALABR 59 " --> pdb=" O GLYBR 55 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYSBR 68 " --> pdb=" O GLYBR 64 " (cutoff:3.500A) Processing helix chain 'BR' and resid 85 through 90 Processing helix chain 'CR' and resid 17 through 31 Processing helix chain 'CR' and resid 53 through 67 removed outlier: 3.633A pdb=" N ALACR 59 " --> pdb=" O GLYCR 55 " (cutoff:3.500A) Processing helix chain 'CR' and resid 85 through 90 Processing helix chain 'AS' and resid 16 through 20 removed outlier: 3.501A pdb=" N GLYAS 20 " --> pdb=" O ALAAS 17 " (cutoff:3.500A) Processing helix chain 'AS' and resid 56 through 62 removed outlier: 4.201A pdb=" N GLUAS 60 " --> pdb=" O SERAS 56 " (cutoff:3.500A) Processing helix chain 'BS' and resid 17 through 31 removed outlier: 3.515A pdb=" N ALABS 31 " --> pdb=" O METBS 27 " (cutoff:3.500A) Processing helix chain 'BS' and resid 53 through 68 removed outlier: 3.511A pdb=" N ALABS 59 " --> pdb=" O GLYBS 55 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N CYSBS 68 " --> pdb=" O GLYBS 64 " (cutoff:3.500A) Processing helix chain 'BS' and resid 85 through 90 Processing helix chain 'CS' and resid 17 through 31 Processing helix chain 'CS' and resid 53 through 67 removed outlier: 3.603A pdb=" N ALACS 59 " --> pdb=" O GLYCS 55 " (cutoff:3.500A) Processing helix chain 'CS' and resid 85 through 90 Processing helix chain 'AT' and resid 16 through 20 Processing helix chain 'AT' and resid 56 through 62 removed outlier: 4.140A pdb=" N GLUAT 60 " --> pdb=" O SERAT 56 " (cutoff:3.500A) Processing helix chain 'BT' and resid 17 through 31 removed outlier: 3.518A pdb=" N ALABT 31 " --> pdb=" O METBT 27 " (cutoff:3.500A) Processing helix chain 'BT' and resid 53 through 68 removed outlier: 3.557A pdb=" N ALABT 59 " --> pdb=" O GLYBT 55 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N CYSBT 68 " --> pdb=" O GLYBT 64 " (cutoff:3.500A) Processing helix chain 'BT' and resid 85 through 90 Processing helix chain 'CT' and resid 17 through 31 Processing helix chain 'CT' and resid 53 through 67 removed outlier: 3.628A pdb=" N ALACT 59 " --> pdb=" O GLYCT 55 " (cutoff:3.500A) Processing helix chain 'CT' and resid 85 through 90 Processing helix chain 'AV' and resid 16 through 20 Processing helix chain 'AV' and resid 56 through 62 removed outlier: 4.096A pdb=" N GLUAV 60 " --> pdb=" O SERAV 56 " (cutoff:3.500A) Processing helix chain 'BV' and resid 17 through 31 removed outlier: 3.571A pdb=" N ALABV 31 " --> pdb=" O METBV 27 " (cutoff:3.500A) Processing helix chain 'BV' and resid 53 through 68 removed outlier: 3.520A pdb=" N ALABV 59 " --> pdb=" O GLYBV 55 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N CYSBV 68 " --> pdb=" O GLYBV 64 " (cutoff:3.500A) Processing helix chain 'BV' and resid 85 through 90 Processing helix chain 'CV' and resid 17 through 31 Processing helix chain 'CV' and resid 53 through 67 removed outlier: 3.609A pdb=" N ALACV 59 " --> pdb=" O GLYCV 55 " (cutoff:3.500A) Processing helix chain 'CV' and resid 85 through 90 Processing helix chain 'AW' and resid 16 through 20 Processing helix chain 'AW' and resid 56 through 62 removed outlier: 4.092A pdb=" N GLUAW 60 " --> pdb=" O SERAW 56 " (cutoff:3.500A) Processing helix chain 'BW' and resid 17 through 31 removed outlier: 3.524A pdb=" N ALABW 31 " --> pdb=" O METBW 27 " (cutoff:3.500A) Processing helix chain 'BW' and resid 53 through 68 removed outlier: 3.574A pdb=" N ALABW 59 " --> pdb=" O GLYBW 55 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N CYSBW 68 " --> pdb=" O GLYBW 64 " (cutoff:3.500A) Processing helix chain 'BW' and resid 85 through 90 Processing helix chain 'CW' and resid 17 through 31 Processing helix chain 'CW' and resid 53 through 67 removed outlier: 3.629A pdb=" N ALACW 59 " --> pdb=" O GLYCW 55 " (cutoff:3.500A) Processing helix chain 'CW' and resid 85 through 90 Processing helix chain 'AX' and resid 16 through 20 Processing helix chain 'AX' and resid 56 through 62 removed outlier: 4.171A pdb=" N GLUAX 60 " --> pdb=" O SERAX 56 " (cutoff:3.500A) Processing helix chain 'BX' and resid 17 through 31 removed outlier: 3.523A pdb=" N ALABX 31 " --> pdb=" O METBX 27 " (cutoff:3.500A) Processing helix chain 'BX' and resid 53 through 68 removed outlier: 3.541A pdb=" N ALABX 59 " --> pdb=" O GLYBX 55 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N CYSBX 68 " --> pdb=" O GLYBX 64 " (cutoff:3.500A) Processing helix chain 'BX' and resid 85 through 90 Processing helix chain 'CX' and resid 17 through 31 Processing helix chain 'CX' and resid 53 through 67 removed outlier: 3.626A pdb=" N ALACX 59 " --> pdb=" O GLYCX 55 " (cutoff:3.500A) Processing helix chain 'CX' and resid 85 through 90 Processing helix chain 'AY' and resid 16 through 20 Processing helix chain 'AY' and resid 56 through 62 removed outlier: 4.173A pdb=" N GLUAY 60 " --> pdb=" O SERAY 56 " (cutoff:3.500A) Processing helix chain 'BY' and resid 17 through 31 removed outlier: 3.519A pdb=" N ALABY 31 " --> pdb=" O METBY 27 " (cutoff:3.500A) Processing helix chain 'BY' and resid 53 through 68 removed outlier: 3.517A pdb=" N ALABY 59 " --> pdb=" O GLYBY 55 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYSBY 68 " --> pdb=" O GLYBY 64 " (cutoff:3.500A) Processing helix chain 'BY' and resid 85 through 90 Processing helix chain 'CY' and resid 17 through 31 Processing helix chain 'CY' and resid 53 through 67 removed outlier: 3.628A pdb=" N ALACY 59 " --> pdb=" O GLYCY 55 " (cutoff:3.500A) Processing helix chain 'CY' and resid 85 through 90 Processing helix chain 'AZ' and resid 16 through 20 Processing helix chain 'AZ' and resid 56 through 62 removed outlier: 4.198A pdb=" N GLUAZ 60 " --> pdb=" O SERAZ 56 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 17 through 31 removed outlier: 3.514A pdb=" N ALABZ 31 " --> pdb=" O METBZ 27 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 53 through 68 removed outlier: 3.519A pdb=" N ALABZ 59 " --> pdb=" O GLYBZ 55 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N CYSBZ 68 " --> pdb=" O GLYBZ 64 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 85 through 90 Processing helix chain 'CZ' and resid 17 through 31 Processing helix chain 'CZ' and resid 53 through 67 removed outlier: 3.604A pdb=" N ALACZ 59 " --> pdb=" O GLYCZ 55 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 85 through 90 Processing helix chain 'Aa' and resid 16 through 20 Processing helix chain 'Aa' and resid 56 through 62 removed outlier: 4.131A pdb=" N GLUAa 60 " --> pdb=" O SERAa 56 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 17 through 31 removed outlier: 3.571A pdb=" N ALABa 31 " --> pdb=" O METBa 27 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 53 through 68 removed outlier: 3.523A pdb=" N ALABa 59 " --> pdb=" O GLYBa 55 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N CYSBa 68 " --> pdb=" O GLYBa 64 " (cutoff:3.500A) Processing helix chain 'Ba' and resid 85 through 90 Processing helix chain 'Ca' and resid 17 through 31 Processing helix chain 'Ca' and resid 53 through 67 removed outlier: 3.611A pdb=" N ALACa 59 " --> pdb=" O GLYCa 55 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 85 through 90 Processing helix chain 'Ab' and resid 16 through 20 Processing helix chain 'Ab' and resid 56 through 62 removed outlier: 4.161A pdb=" N GLUAb 60 " --> pdb=" O SERAb 56 " (cutoff:3.500A) Processing helix chain 'Bb' and resid 17 through 31 removed outlier: 3.526A pdb=" N ALABb 31 " --> pdb=" O METBb 27 " (cutoff:3.500A) Processing helix chain 'Bb' and resid 53 through 68 removed outlier: 3.543A pdb=" N ALABb 59 " --> pdb=" O GLYBb 55 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N CYSBb 68 " --> pdb=" O GLYBb 64 " (cutoff:3.500A) Processing helix chain 'Bb' and resid 85 through 90 Processing helix chain 'Cb' and resid 17 through 31 Processing helix chain 'Cb' and resid 53 through 67 removed outlier: 3.619A pdb=" N ALACb 59 " --> pdb=" O GLYCb 55 " (cutoff:3.500A) Processing helix chain 'Cb' and resid 85 through 90 Processing helix chain 'Ac' and resid 16 through 20 Processing helix chain 'Ac' and resid 56 through 62 removed outlier: 4.132A pdb=" N GLUAc 60 " --> pdb=" O SERAc 56 " (cutoff:3.500A) Processing helix chain 'Bc' and resid 17 through 31 removed outlier: 3.519A pdb=" N ALABc 31 " --> pdb=" O METBc 27 " (cutoff:3.500A) Processing helix chain 'Bc' and resid 53 through 68 removed outlier: 3.562A pdb=" N ALABc 59 " --> pdb=" O GLYBc 55 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYSBc 68 " --> pdb=" O GLYBc 64 " (cutoff:3.500A) Processing helix chain 'Bc' and resid 85 through 90 Processing helix chain 'Cc' and resid 17 through 31 Processing helix chain 'Cc' and resid 53 through 67 removed outlier: 3.628A pdb=" N ALACc 59 " --> pdb=" O GLYCc 55 " (cutoff:3.500A) Processing helix chain 'Cc' and resid 85 through 90 Processing helix chain 'Ad' and resid 16 through 20 removed outlier: 3.535A pdb=" N GLYAd 20 " --> pdb=" O ALAAd 17 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 56 through 62 removed outlier: 4.194A pdb=" N GLUAd 60 " --> pdb=" O SERAd 56 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 17 through 31 removed outlier: 3.510A pdb=" N ALABd 31 " --> pdb=" O METBd 27 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 53 through 68 removed outlier: 3.505A pdb=" N ALABd 59 " --> pdb=" O GLYBd 55 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N CYSBd 68 " --> pdb=" O GLYBd 64 " (cutoff:3.500A) Processing helix chain 'Bd' and resid 85 through 90 Processing helix chain 'Cd' and resid 17 through 31 Processing helix chain 'Cd' and resid 53 through 67 removed outlier: 3.597A pdb=" N ALACd 59 " --> pdb=" O GLYCd 55 " (cutoff:3.500A) Processing helix chain 'Cd' and resid 85 through 90 Processing helix chain 'Ae' and resid 16 through 20 Processing helix chain 'Ae' and resid 56 through 62 removed outlier: 4.172A pdb=" N GLUAe 60 " --> pdb=" O SERAe 56 " (cutoff:3.500A) Processing helix chain 'Be' and resid 17 through 31 removed outlier: 3.515A pdb=" N ALABe 31 " --> pdb=" O METBe 27 " (cutoff:3.500A) Processing helix chain 'Be' and resid 53 through 68 removed outlier: 3.515A pdb=" N ALABe 59 " --> pdb=" O GLYBe 55 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYSBe 68 " --> pdb=" O GLYBe 64 " (cutoff:3.500A) Processing helix chain 'Be' and resid 85 through 90 Processing helix chain 'Ce' and resid 17 through 31 Processing helix chain 'Ce' and resid 53 through 67 removed outlier: 3.629A pdb=" N ALACe 59 " --> pdb=" O GLYCe 55 " (cutoff:3.500A) Processing helix chain 'Ce' and resid 85 through 90 Processing helix chain 'Af' and resid 16 through 20 Processing helix chain 'Af' and resid 56 through 62 removed outlier: 4.113A pdb=" N GLUAf 60 " --> pdb=" O SERAf 56 " (cutoff:3.500A) Processing helix chain 'Bf' and resid 17 through 31 removed outlier: 3.610A pdb=" N ALABf 31 " --> pdb=" O METBf 27 " (cutoff:3.500A) Processing helix chain 'Bf' and resid 53 through 68 removed outlier: 3.522A pdb=" N ALABf 59 " --> pdb=" O GLYBf 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N CYSBf 68 " --> pdb=" O GLYBf 64 " (cutoff:3.500A) Processing helix chain 'Bf' and resid 85 through 90 Processing helix chain 'Cf' and resid 17 through 31 Processing helix chain 'Cf' and resid 53 through 67 removed outlier: 3.615A pdb=" N ALACf 59 " --> pdb=" O GLYCf 55 " (cutoff:3.500A) Processing helix chain 'Cf' and resid 85 through 90 Processing helix chain 'Ag' and resid 16 through 20 Processing helix chain 'Ag' and resid 56 through 62 removed outlier: 4.174A pdb=" N GLUAg 60 " --> pdb=" O SERAg 56 " (cutoff:3.500A) Processing helix chain 'Bg' and resid 17 through 31 removed outlier: 3.514A pdb=" N ALABg 31 " --> pdb=" O METBg 27 " (cutoff:3.500A) Processing helix chain 'Bg' and resid 53 through 68 removed outlier: 3.512A pdb=" N ALABg 59 " --> pdb=" O GLYBg 55 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYSBg 68 " --> pdb=" O GLYBg 64 " (cutoff:3.500A) Processing helix chain 'Bg' and resid 85 through 90 Processing helix chain 'Cg' and resid 17 through 31 Processing helix chain 'Cg' and resid 53 through 67 removed outlier: 3.633A pdb=" N ALACg 59 " --> pdb=" O GLYCg 55 " (cutoff:3.500A) Processing helix chain 'Cg' and resid 85 through 90 Processing helix chain 'Ah' and resid 16 through 20 removed outlier: 3.573A pdb=" N GLYAh 20 " --> pdb=" O ALAAh 17 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 56 through 62 removed outlier: 4.194A pdb=" N GLUAh 60 " --> pdb=" O SERAh 56 " (cutoff:3.500A) Processing helix chain 'Bh' and resid 17 through 31 removed outlier: 3.562A pdb=" N ALABh 31 " --> pdb=" O METBh 27 " (cutoff:3.500A) Processing helix chain 'Bh' and resid 53 through 68 removed outlier: 3.502A pdb=" N ALABh 59 " --> pdb=" O GLYBh 55 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N CYSBh 68 " --> pdb=" O GLYBh 64 " (cutoff:3.500A) Processing helix chain 'Bh' and resid 85 through 90 Processing helix chain 'Ch' and resid 17 through 31 Processing helix chain 'Ch' and resid 53 through 67 removed outlier: 3.604A pdb=" N ALACh 59 " --> pdb=" O GLYCh 55 " (cutoff:3.500A) Processing helix chain 'Ch' and resid 85 through 90 Processing helix chain 'Ai' and resid 16 through 20 Processing helix chain 'Ai' and resid 56 through 62 removed outlier: 4.134A pdb=" N GLUAi 60 " --> pdb=" O SERAi 56 " (cutoff:3.500A) Processing helix chain 'Bi' and resid 17 through 31 removed outlier: 3.511A pdb=" N ALABi 31 " --> pdb=" O METBi 27 " (cutoff:3.500A) Processing helix chain 'Bi' and resid 53 through 68 removed outlier: 3.571A pdb=" N ALABi 59 " --> pdb=" O GLYBi 55 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N CYSBi 68 " --> pdb=" O GLYBi 64 " (cutoff:3.500A) Processing helix chain 'Bi' and resid 85 through 90 Processing helix chain 'Ci' and resid 17 through 31 Processing helix chain 'Ci' and resid 53 through 67 removed outlier: 3.624A pdb=" N ALACi 59 " --> pdb=" O GLYCi 55 " (cutoff:3.500A) Processing helix chain 'Ci' and resid 85 through 90 Processing helix chain 'Aj' and resid 16 through 20 Processing helix chain 'Aj' and resid 56 through 62 removed outlier: 4.178A pdb=" N GLUAj 60 " --> pdb=" O SERAj 56 " (cutoff:3.500A) Processing helix chain 'Bj' and resid 17 through 31 removed outlier: 3.521A pdb=" N ALABj 31 " --> pdb=" O METBj 27 " (cutoff:3.500A) Processing helix chain 'Bj' and resid 53 through 68 removed outlier: 3.554A pdb=" N ALABj 59 " --> pdb=" O GLYBj 55 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N CYSBj 68 " --> pdb=" O GLYBj 64 " (cutoff:3.500A) Processing helix chain 'Bj' and resid 85 through 90 Processing helix chain 'Cj' and resid 17 through 31 Processing helix chain 'Cj' and resid 53 through 67 removed outlier: 3.627A pdb=" N ALACj 59 " --> pdb=" O GLYCj 55 " (cutoff:3.500A) Processing helix chain 'Cj' and resid 85 through 90 Processing helix chain 'Ak' and resid 16 through 20 Processing helix chain 'Ak' and resid 56 through 62 removed outlier: 4.096A pdb=" N GLUAk 60 " --> pdb=" O SERAk 56 " (cutoff:3.500A) Processing helix chain 'Bk' and resid 17 through 31 removed outlier: 3.553A pdb=" N ALABk 31 " --> pdb=" O METBk 27 " (cutoff:3.500A) Processing helix chain 'Bk' and resid 53 through 68 removed outlier: 3.519A pdb=" N ALABk 59 " --> pdb=" O GLYBk 55 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N CYSBk 68 " --> pdb=" O GLYBk 64 " (cutoff:3.500A) Processing helix chain 'Bk' and resid 85 through 90 Processing helix chain 'Ck' and resid 17 through 31 Processing helix chain 'Ck' and resid 53 through 67 removed outlier: 3.611A pdb=" N ALACk 59 " --> pdb=" O GLYCk 55 " (cutoff:3.500A) Processing helix chain 'Ck' and resid 85 through 90 Processing helix chain 'Al' and resid 16 through 20 removed outlier: 3.514A pdb=" N GLYAl 20 " --> pdb=" O ALAAl 17 " (cutoff:3.500A) Processing helix chain 'Al' and resid 56 through 62 removed outlier: 4.214A pdb=" N GLUAl 60 " --> pdb=" O SERAl 56 " (cutoff:3.500A) Processing helix chain 'Bl' and resid 17 through 31 removed outlier: 3.513A pdb=" N ALABl 31 " --> pdb=" O METBl 27 " (cutoff:3.500A) Processing helix chain 'Bl' and resid 53 through 68 removed outlier: 3.518A pdb=" N ALABl 59 " --> pdb=" O GLYBl 55 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N CYSBl 68 " --> pdb=" O GLYBl 64 " (cutoff:3.500A) Processing helix chain 'Bl' and resid 85 through 90 Processing helix chain 'Cl' and resid 17 through 31 Processing helix chain 'Cl' and resid 53 through 67 removed outlier: 3.603A pdb=" N ALACl 59 " --> pdb=" O GLYCl 55 " (cutoff:3.500A) Processing helix chain 'Cl' and resid 85 through 90 Processing helix chain 'Am' and resid 16 through 20 Processing helix chain 'Am' and resid 56 through 62 removed outlier: 4.185A pdb=" N GLUAm 60 " --> pdb=" O SERAm 56 " (cutoff:3.500A) Processing helix chain 'Bm' and resid 17 through 31 removed outlier: 3.510A pdb=" N ALABm 31 " --> pdb=" O METBm 27 " (cutoff:3.500A) Processing helix chain 'Bm' and resid 53 through 68 removed outlier: 3.515A pdb=" N ALABm 59 " --> pdb=" O GLYBm 55 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N CYSBm 68 " --> pdb=" O GLYBm 64 " (cutoff:3.500A) Processing helix chain 'Bm' and resid 85 through 90 Processing helix chain 'Cm' and resid 17 through 31 Processing helix chain 'Cm' and resid 53 through 67 removed outlier: 3.635A pdb=" N ALACm 59 " --> pdb=" O GLYCm 55 " (cutoff:3.500A) Processing helix chain 'Cm' and resid 85 through 90 Processing helix chain 'An' and resid 16 through 20 Processing helix chain 'An' and resid 56 through 62 removed outlier: 4.155A pdb=" N GLUAn 60 " --> pdb=" O SERAn 56 " (cutoff:3.500A) Processing helix chain 'Bn' and resid 17 through 31 removed outlier: 3.530A pdb=" N ALABn 31 " --> pdb=" O METBn 27 " (cutoff:3.500A) Processing helix chain 'Bn' and resid 53 through 68 removed outlier: 3.554A pdb=" N ALABn 59 " --> pdb=" O GLYBn 55 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N CYSBn 68 " --> pdb=" O GLYBn 64 " (cutoff:3.500A) Processing helix chain 'Bn' and resid 85 through 90 Processing helix chain 'Cn' and resid 17 through 31 Processing helix chain 'Cn' and resid 53 through 67 removed outlier: 3.626A pdb=" N ALACn 59 " --> pdb=" O GLYCn 55 " (cutoff:3.500A) Processing helix chain 'Cn' and resid 85 through 90 Processing helix chain 'Ao' and resid 16 through 20 Processing helix chain 'Ao' and resid 56 through 62 removed outlier: 4.122A pdb=" N GLUAo 60 " --> pdb=" O SERAo 56 " (cutoff:3.500A) Processing helix chain 'Bo' and resid 17 through 31 removed outlier: 3.518A pdb=" N ALABo 31 " --> pdb=" O METBo 27 " (cutoff:3.500A) Processing helix chain 'Bo' and resid 53 through 68 removed outlier: 3.572A pdb=" N ALABo 59 " --> pdb=" O GLYBo 55 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYSBo 68 " --> pdb=" O GLYBo 64 " (cutoff:3.500A) Processing helix chain 'Bo' and resid 85 through 90 Processing helix chain 'Co' and resid 17 through 31 Processing helix chain 'Co' and resid 53 through 67 removed outlier: 3.621A pdb=" N ALACo 59 " --> pdb=" O GLYCo 55 " (cutoff:3.500A) Processing helix chain 'Co' and resid 85 through 90 Processing helix chain 'Ap' and resid 16 through 20 Processing helix chain 'Ap' and resid 56 through 62 removed outlier: 4.132A pdb=" N GLUAp 60 " --> pdb=" O SERAp 56 " (cutoff:3.500A) Processing helix chain 'Bp' and resid 17 through 31 removed outlier: 3.602A pdb=" N ALABp 31 " --> pdb=" O METBp 27 " (cutoff:3.500A) Processing helix chain 'Bp' and resid 53 through 68 removed outlier: 3.525A pdb=" N ALABp 59 " --> pdb=" O GLYBp 55 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N CYSBp 68 " --> pdb=" O GLYBp 64 " (cutoff:3.500A) Processing helix chain 'Bp' and resid 85 through 90 Processing helix chain 'Cp' and resid 17 through 31 Processing helix chain 'Cp' and resid 53 through 67 removed outlier: 3.613A pdb=" N ALACp 59 " --> pdb=" O GLYCp 55 " (cutoff:3.500A) Processing helix chain 'Cp' and resid 85 through 90 Processing helix chain 'Aq' and resid 16 through 20 removed outlier: 3.532A pdb=" N GLYAq 20 " --> pdb=" O ALAAq 17 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 56 through 62 removed outlier: 4.199A pdb=" N GLUAq 60 " --> pdb=" O SERAq 56 " (cutoff:3.500A) Processing helix chain 'Bq' and resid 17 through 31 removed outlier: 3.509A pdb=" N ALABq 31 " --> pdb=" O METBq 27 " (cutoff:3.500A) Processing helix chain 'Bq' and resid 53 through 68 removed outlier: 3.509A pdb=" N ALABq 59 " --> pdb=" O GLYBq 55 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N CYSBq 68 " --> pdb=" O GLYBq 64 " (cutoff:3.500A) Processing helix chain 'Bq' and resid 85 through 90 Processing helix chain 'Cq' and resid 17 through 31 Processing helix chain 'Cq' and resid 53 through 67 removed outlier: 3.602A pdb=" N ALACq 59 " --> pdb=" O GLYCq 55 " (cutoff:3.500A) Processing helix chain 'Cq' and resid 85 through 90 Processing helix chain 'Ar' and resid 16 through 20 Processing helix chain 'Ar' and resid 56 through 62 removed outlier: 4.133A pdb=" N GLUAr 60 " --> pdb=" O SERAr 56 " (cutoff:3.500A) Processing helix chain 'Br' and resid 17 through 31 removed outlier: 3.519A pdb=" N ALABr 31 " --> pdb=" O METBr 27 " (cutoff:3.500A) Processing helix chain 'Br' and resid 53 through 68 removed outlier: 3.573A pdb=" N ALABr 59 " --> pdb=" O GLYBr 55 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYSBr 68 " --> pdb=" O GLYBr 64 " (cutoff:3.500A) Processing helix chain 'Br' and resid 85 through 90 Processing helix chain 'Cr' and resid 17 through 31 Processing helix chain 'Cr' and resid 53 through 67 removed outlier: 3.628A pdb=" N ALACr 59 " --> pdb=" O GLYCr 55 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 85 through 90 Processing helix chain 'As' and resid 16 through 20 Processing helix chain 'As' and resid 56 through 62 removed outlier: 4.178A pdb=" N GLUAs 60 " --> pdb=" O SERAs 56 " (cutoff:3.500A) Processing helix chain 'Bs' and resid 17 through 31 removed outlier: 3.507A pdb=" N ALABs 31 " --> pdb=" O METBs 27 " (cutoff:3.500A) Processing helix chain 'Bs' and resid 53 through 68 removed outlier: 3.514A pdb=" N ALABs 59 " --> pdb=" O GLYBs 55 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYSBs 68 " --> pdb=" O GLYBs 64 " (cutoff:3.500A) Processing helix chain 'Bs' and resid 85 through 90 Processing helix chain 'Cs' and resid 17 through 31 Processing helix chain 'Cs' and resid 53 through 67 removed outlier: 3.631A pdb=" N ALACs 59 " --> pdb=" O GLYCs 55 " (cutoff:3.500A) Processing helix chain 'Cs' and resid 85 through 90 Processing helix chain 'At' and resid 16 through 20 Processing helix chain 'At' and resid 56 through 62 removed outlier: 4.145A pdb=" N GLUAt 60 " --> pdb=" O SERAt 56 " (cutoff:3.500A) Processing helix chain 'Bt' and resid 17 through 31 removed outlier: 3.536A pdb=" N ALABt 31 " --> pdb=" O METBt 27 " (cutoff:3.500A) Processing helix chain 'Bt' and resid 53 through 68 removed outlier: 3.552A pdb=" N ALABt 59 " --> pdb=" O GLYBt 55 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N CYSBt 68 " --> pdb=" O GLYBt 64 " (cutoff:3.500A) Processing helix chain 'Bt' and resid 85 through 90 Processing helix chain 'Ct' and resid 17 through 31 Processing helix chain 'Ct' and resid 53 through 67 removed outlier: 3.628A pdb=" N ALACt 59 " --> pdb=" O GLYCt 55 " (cutoff:3.500A) Processing helix chain 'Ct' and resid 85 through 90 Processing helix chain 'Av' and resid 16 through 20 Processing helix chain 'Av' and resid 56 through 62 removed outlier: 4.137A pdb=" N GLUAv 60 " --> pdb=" O SERAv 56 " (cutoff:3.500A) Processing helix chain 'Bv' and resid 17 through 31 removed outlier: 3.572A pdb=" N ALABv 31 " --> pdb=" O METBv 27 " (cutoff:3.500A) Processing helix chain 'Bv' and resid 53 through 68 removed outlier: 3.525A pdb=" N ALABv 59 " --> pdb=" O GLYBv 55 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N CYSBv 68 " --> pdb=" O GLYBv 64 " (cutoff:3.500A) Processing helix chain 'Bv' and resid 85 through 90 Processing helix chain 'Cv' and resid 17 through 31 Processing helix chain 'Cv' and resid 53 through 67 removed outlier: 3.613A pdb=" N ALACv 59 " --> pdb=" O GLYCv 55 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 85 through 90 Processing helix chain 'Aw' and resid 16 through 20 Processing helix chain 'Aw' and resid 56 through 62 removed outlier: 4.057A pdb=" N GLUAw 60 " --> pdb=" O SERAw 56 " (cutoff:3.500A) Processing helix chain 'Bw' and resid 17 through 31 removed outlier: 3.522A pdb=" N ALABw 31 " --> pdb=" O METBw 27 " (cutoff:3.500A) Processing helix chain 'Bw' and resid 53 through 68 removed outlier: 3.571A pdb=" N ALABw 59 " --> pdb=" O GLYBw 55 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYSBw 68 " --> pdb=" O GLYBw 64 " (cutoff:3.500A) Processing helix chain 'Bw' and resid 85 through 90 Processing helix chain 'Cw' and resid 17 through 31 Processing helix chain 'Cw' and resid 53 through 67 removed outlier: 3.627A pdb=" N ALACw 59 " --> pdb=" O GLYCw 55 " (cutoff:3.500A) Processing helix chain 'Cw' and resid 85 through 90 Processing helix chain 'Ax' and resid 16 through 20 removed outlier: 3.521A pdb=" N GLYAx 20 " --> pdb=" O ALAAx 17 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 56 through 62 removed outlier: 4.208A pdb=" N GLUAx 60 " --> pdb=" O SERAx 56 " (cutoff:3.500A) Processing helix chain 'Bx' and resid 17 through 31 removed outlier: 3.506A pdb=" N ALABx 31 " --> pdb=" O METBx 27 " (cutoff:3.500A) Processing helix chain 'Bx' and resid 53 through 68 removed outlier: 3.513A pdb=" N ALABx 59 " --> pdb=" O GLYBx 55 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N CYSBx 68 " --> pdb=" O GLYBx 64 " (cutoff:3.500A) Processing helix chain 'Bx' and resid 85 through 90 Processing helix chain 'Cx' and resid 17 through 31 Processing helix chain 'Cx' and resid 53 through 67 removed outlier: 3.600A pdb=" N ALACx 59 " --> pdb=" O GLYCx 55 " (cutoff:3.500A) Processing helix chain 'Cx' and resid 85 through 90 Processing helix chain 'Ay' and resid 16 through 20 Processing helix chain 'Ay' and resid 56 through 62 removed outlier: 4.189A pdb=" N GLUAy 60 " --> pdb=" O SERAy 56 " (cutoff:3.500A) Processing helix chain 'By' and resid 17 through 31 removed outlier: 3.530A pdb=" N ALABy 31 " --> pdb=" O METBy 27 " (cutoff:3.500A) Processing helix chain 'By' and resid 53 through 68 removed outlier: 3.555A pdb=" N ALABy 59 " --> pdb=" O GLYBy 55 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N CYSBy 68 " --> pdb=" O GLYBy 64 " (cutoff:3.500A) Processing helix chain 'By' and resid 85 through 90 Processing helix chain 'Cy' and resid 17 through 31 Processing helix chain 'Cy' and resid 53 through 67 removed outlier: 3.626A pdb=" N ALACy 59 " --> pdb=" O GLYCy 55 " (cutoff:3.500A) Processing helix chain 'Cy' and resid 85 through 90 Processing helix chain 'Az' and resid 16 through 20 Processing helix chain 'Az' and resid 56 through 62 removed outlier: 4.174A pdb=" N GLUAz 60 " --> pdb=" O SERAz 56 " (cutoff:3.500A) Processing helix chain 'Bz' and resid 17 through 31 removed outlier: 3.513A pdb=" N ALABz 31 " --> pdb=" O METBz 27 " (cutoff:3.500A) Processing helix chain 'Bz' and resid 53 through 68 removed outlier: 3.515A pdb=" N ALABz 59 " --> pdb=" O GLYBz 55 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N CYSBz 68 " --> pdb=" O GLYBz 64 " (cutoff:3.500A) Processing helix chain 'Bz' and resid 85 through 90 Processing helix chain 'Cz' and resid 17 through 31 Processing helix chain 'Cz' and resid 53 through 67 removed outlier: 3.630A pdb=" N ALACz 59 " --> pdb=" O GLYCz 55 " (cutoff:3.500A) Processing helix chain 'Cz' and resid 85 through 90 Processing helix chain 'A0' and resid 16 through 20 Processing helix chain 'A0' and resid 56 through 62 removed outlier: 4.097A pdb=" N GLUA0 60 " --> pdb=" O SERA0 56 " (cutoff:3.500A) Processing helix chain 'B0' and resid 17 through 31 removed outlier: 3.574A pdb=" N ALAB0 31 " --> pdb=" O METB0 27 " (cutoff:3.500A) Processing helix chain 'B0' and resid 53 through 68 removed outlier: 3.519A pdb=" N ALAB0 59 " --> pdb=" O GLYB0 55 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N CYSB0 68 " --> pdb=" O GLYB0 64 " (cutoff:3.500A) Processing helix chain 'B0' and resid 85 through 90 Processing helix chain 'C0' and resid 17 through 31 Processing helix chain 'C0' and resid 53 through 67 removed outlier: 3.616A pdb=" N ALAC0 59 " --> pdb=" O GLYC0 55 " (cutoff:3.500A) Processing helix chain 'C0' and resid 85 through 90 Processing helix chain 'A1' and resid 16 through 20 Processing helix chain 'A1' and resid 56 through 62 removed outlier: 4.173A pdb=" N GLUA1 60 " --> pdb=" O SERA1 56 " (cutoff:3.500A) Processing helix chain 'B1' and resid 17 through 31 removed outlier: 3.517A pdb=" N ALAB1 31 " --> pdb=" O METB1 27 " (cutoff:3.500A) Processing helix chain 'B1' and resid 53 through 68 removed outlier: 3.516A pdb=" N ALAB1 59 " --> pdb=" O GLYB1 55 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N CYSB1 68 " --> pdb=" O GLYB1 64 " (cutoff:3.500A) Processing helix chain 'B1' and resid 85 through 90 Processing helix chain 'C1' and resid 17 through 31 Processing helix chain 'C1' and resid 53 through 67 removed outlier: 3.631A pdb=" N ALAC1 59 " --> pdb=" O GLYC1 55 " (cutoff:3.500A) Processing helix chain 'C1' and resid 85 through 90 Processing helix chain 'A2' and resid 16 through 20 Processing helix chain 'A2' and resid 56 through 62 removed outlier: 4.178A pdb=" N GLUA2 60 " --> pdb=" O SERA2 56 " (cutoff:3.500A) Processing helix chain 'B2' and resid 17 through 31 removed outlier: 3.522A pdb=" N ALAB2 31 " --> pdb=" O METB2 27 " (cutoff:3.500A) Processing helix chain 'B2' and resid 53 through 68 removed outlier: 3.550A pdb=" N ALAB2 59 " --> pdb=" O GLYB2 55 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYSB2 68 " --> pdb=" O GLYB2 64 " (cutoff:3.500A) Processing helix chain 'B2' and resid 85 through 90 Processing helix chain 'C2' and resid 17 through 31 Processing helix chain 'C2' and resid 53 through 67 removed outlier: 3.635A pdb=" N ALAC2 59 " --> pdb=" O GLYC2 55 " (cutoff:3.500A) Processing helix chain 'C2' and resid 85 through 90 Processing helix chain 'A3' and resid 16 through 20 removed outlier: 3.520A pdb=" N GLYA3 20 " --> pdb=" O ALAA3 17 " (cutoff:3.500A) Processing helix chain 'A3' and resid 56 through 62 removed outlier: 4.211A pdb=" N GLUA3 60 " --> pdb=" O SERA3 56 " (cutoff:3.500A) Processing helix chain 'B3' and resid 17 through 31 removed outlier: 3.561A pdb=" N ALAB3 31 " --> pdb=" O METB3 27 " (cutoff:3.500A) Processing helix chain 'B3' and resid 53 through 68 removed outlier: 3.512A pdb=" N ALAB3 59 " --> pdb=" O GLYB3 55 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N CYSB3 68 " --> pdb=" O GLYB3 64 " (cutoff:3.500A) Processing helix chain 'B3' and resid 85 through 90 Processing helix chain 'C3' and resid 17 through 31 Processing helix chain 'C3' and resid 53 through 67 removed outlier: 3.599A pdb=" N ALAC3 59 " --> pdb=" O GLYC3 55 " (cutoff:3.500A) Processing helix chain 'C3' and resid 85 through 90 Processing helix chain 'A4' and resid 16 through 20 Processing helix chain 'A4' and resid 56 through 62 removed outlier: 4.131A pdb=" N GLUA4 60 " --> pdb=" O SERA4 56 " (cutoff:3.500A) Processing helix chain 'B4' and resid 17 through 31 removed outlier: 3.513A pdb=" N ALAB4 31 " --> pdb=" O METB4 27 " (cutoff:3.500A) Processing helix chain 'B4' and resid 53 through 68 removed outlier: 3.572A pdb=" N ALAB4 59 " --> pdb=" O GLYB4 55 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N CYSB4 68 " --> pdb=" O GLYB4 64 " (cutoff:3.500A) Processing helix chain 'B4' and resid 85 through 90 Processing helix chain 'C4' and resid 17 through 31 Processing helix chain 'C4' and resid 53 through 67 removed outlier: 3.627A pdb=" N ALAC4 59 " --> pdb=" O GLYC4 55 " (cutoff:3.500A) Processing helix chain 'C4' and resid 85 through 90 Processing helix chain 'A5' and resid 16 through 20 Processing helix chain 'A5' and resid 56 through 62 removed outlier: 4.095A pdb=" N GLUA5 60 " --> pdb=" O SERA5 56 " (cutoff:3.500A) Processing helix chain 'B5' and resid 17 through 31 removed outlier: 3.575A pdb=" N ALAB5 31 " --> pdb=" O METB5 27 " (cutoff:3.500A) Processing helix chain 'B5' and resid 53 through 68 removed outlier: 3.520A pdb=" N ALAB5 59 " --> pdb=" O GLYB5 55 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N CYSB5 68 " --> pdb=" O GLYB5 64 " (cutoff:3.500A) Processing helix chain 'B5' and resid 85 through 90 Processing helix chain 'C5' and resid 17 through 31 Processing helix chain 'C5' and resid 53 through 67 removed outlier: 3.612A pdb=" N ALAC5 59 " --> pdb=" O GLYC5 55 " (cutoff:3.500A) Processing helix chain 'C5' and resid 85 through 90 Processing helix chain 'A6' and resid 16 through 20 Processing helix chain 'A6' and resid 56 through 62 removed outlier: 4.116A pdb=" N GLUA6 60 " --> pdb=" O SERA6 56 " (cutoff:3.500A) Processing helix chain 'B6' and resid 17 through 31 removed outlier: 3.520A pdb=" N ALAB6 31 " --> pdb=" O METB6 27 " (cutoff:3.500A) Processing helix chain 'B6' and resid 53 through 68 removed outlier: 3.544A pdb=" N ALAB6 59 " --> pdb=" O GLYB6 55 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N CYSB6 68 " --> pdb=" O GLYB6 64 " (cutoff:3.500A) Processing helix chain 'B6' and resid 85 through 90 Processing helix chain 'C6' and resid 17 through 31 Processing helix chain 'C6' and resid 53 through 67 removed outlier: 3.625A pdb=" N ALAC6 59 " --> pdb=" O GLYC6 55 " (cutoff:3.500A) Processing helix chain 'C6' and resid 85 through 90 Processing helix chain 'A7' and resid 16 through 20 Processing helix chain 'A7' and resid 56 through 62 removed outlier: 4.173A pdb=" N GLUA7 60 " --> pdb=" O SERA7 56 " (cutoff:3.500A) Processing helix chain 'B7' and resid 17 through 31 removed outlier: 3.526A pdb=" N ALAB7 31 " --> pdb=" O METB7 27 " (cutoff:3.500A) Processing helix chain 'B7' and resid 53 through 68 removed outlier: 3.514A pdb=" N ALAB7 59 " --> pdb=" O GLYB7 55 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N CYSB7 68 " --> pdb=" O GLYB7 64 " (cutoff:3.500A) Processing helix chain 'B7' and resid 85 through 90 Processing helix chain 'C7' and resid 17 through 31 Processing helix chain 'C7' and resid 53 through 67 removed outlier: 3.633A pdb=" N ALAC7 59 " --> pdb=" O GLYC7 55 " (cutoff:3.500A) Processing helix chain 'C7' and resid 85 through 90 Processing helix chain 'A8' and resid 16 through 20 Processing helix chain 'A8' and resid 56 through 62 removed outlier: 4.130A pdb=" N GLUA8 60 " --> pdb=" O SERA8 56 " (cutoff:3.500A) Processing helix chain 'B8' and resid 17 through 31 removed outlier: 3.530A pdb=" N ALAB8 31 " --> pdb=" O METB8 27 " (cutoff:3.500A) Processing helix chain 'B8' and resid 53 through 68 removed outlier: 3.572A pdb=" N ALAB8 59 " --> pdb=" O GLYB8 55 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYSB8 68 " --> pdb=" O GLYB8 64 " (cutoff:3.500A) Processing helix chain 'B8' and resid 85 through 90 Processing helix chain 'C8' and resid 17 through 31 Processing helix chain 'C8' and resid 53 through 67 removed outlier: 3.624A pdb=" N ALAC8 59 " --> pdb=" O GLYC8 55 " (cutoff:3.500A) Processing helix chain 'C8' and resid 85 through 90 Processing helix chain 'A9' and resid 16 through 20 removed outlier: 3.535A pdb=" N GLYA9 20 " --> pdb=" O ALAA9 17 " (cutoff:3.500A) Processing helix chain 'A9' and resid 56 through 62 removed outlier: 4.197A pdb=" N GLUA9 60 " --> pdb=" O SERA9 56 " (cutoff:3.500A) Processing helix chain 'B9' and resid 17 through 31 removed outlier: 3.508A pdb=" N ALAB9 31 " --> pdb=" O METB9 27 " (cutoff:3.500A) Processing helix chain 'B9' and resid 53 through 68 removed outlier: 3.518A pdb=" N ALAB9 59 " --> pdb=" O GLYB9 55 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N CYSB9 68 " --> pdb=" O GLYB9 64 " (cutoff:3.500A) Processing helix chain 'B9' and resid 85 through 90 Processing helix chain 'C9' and resid 17 through 31 Processing helix chain 'C9' and resid 53 through 67 removed outlier: 3.605A pdb=" N ALAC9 59 " --> pdb=" O GLYC9 55 " (cutoff:3.500A) Processing helix chain 'C9' and resid 85 through 90 Processing sheet with id=AA1, first strand: chain 'AA' and resid 2 through 9 removed outlier: 6.968A pdb=" N VALAA 26 " --> pdb=" O GLUAA 7 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N THRAA 9 " --> pdb=" O LEUAA 24 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N LEUAA 24 " --> pdb=" O THRAA 9 " (cutoff:3.500A) removed outlier: 7.939A pdb=" N ILEAA 73 " --> pdb=" O VALAA 37 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N VALAA 39 " --> pdb=" O ILEAA 73 " (cutoff:3.500A) removed outlier: 8.560A pdb=" N GLYAA 75 " --> pdb=" O VALAA 39 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N LEUAA 51 " --> pdb=" O ILEAA 74 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N ILEAA 76 " --> pdb=" O TRPAA 49 " (cutoff:3.500A) removed outlier: 7.649A pdb=" N TRPAA 49 " --> pdb=" O ILEAA 76 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'BA' and resid 34 through 40 removed outlier: 5.522A pdb=" N LEUBA 35 " --> pdb=" O ARGBA 51 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ARGBA 51 " --> pdb=" O LEUBA 35 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLYBA 37 " --> pdb=" O LEUBA 49 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N LEUBA 9 " --> pdb=" O ILEBA 80 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ILEBA 80 " --> pdb=" O LEUBA 9 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N METBA 11 " --> pdb=" O ALABA 78 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ALABA 78 " --> pdb=" O METBA 11 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N GLUBA 13 " --> pdb=" O VALBA 76 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'CA' and resid 34 through 40 removed outlier: 6.832A pdb=" N LEUCA 49 " --> pdb=" O VALCA 36 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N ARGCA 38 " --> pdb=" O THRCA 47 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N THRCA 47 " --> pdb=" O ARGCA 38 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N PHECA 40 " --> pdb=" O TYRCA 45 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N TYRCA 45 " --> pdb=" O PHECA 40 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEUCA 9 " --> pdb=" O ILECA 80 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N ILECA 80 " --> pdb=" O LEUCA 9 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N METCA 11 " --> pdb=" O ALACA 78 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ALACA 78 " --> pdb=" O METCA 11 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N GLUCA 13 " --> pdb=" O VALCA 76 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'AB' and resid 2 through 9 removed outlier: 6.945A pdb=" N VALAB 26 " --> pdb=" O GLUAB 7 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N THRAB 9 " --> pdb=" O LEUAB 24 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N LEUAB 24 " --> pdb=" O THRAB 9 " (cutoff:3.500A) removed outlier: 7.915A pdb=" N ILEAB 73 " --> pdb=" O VALAB 37 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N VALAB 39 " --> pdb=" O ILEAB 73 " (cutoff:3.500A) removed outlier: 8.638A pdb=" N GLYAB 75 " --> pdb=" O VALAB 39 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N LEUAB 51 " --> pdb=" O ILEAB 74 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N ILEAB 76 " --> pdb=" O TRPAB 49 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N TRPAB 49 " --> pdb=" O ILEAB 76 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'BB' and resid 34 through 40 removed outlier: 6.834A pdb=" N LEUBB 49 " --> pdb=" O VALBB 36 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ARGBB 38 " --> pdb=" O THRBB 47 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N THRBB 47 " --> pdb=" O ARGBB 38 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N PHEBB 40 " --> pdb=" O TYRBB 45 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N TYRBB 45 " --> pdb=" O PHEBB 40 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N LEUBB 9 " --> pdb=" O ILEBB 80 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ILEBB 80 " --> pdb=" O LEUBB 9 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N METBB 11 " --> pdb=" O ALABB 78 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ALABB 78 " --> pdb=" O METBB 11 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N GLUBB 13 " --> pdb=" O VALBB 76 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'CB' and resid 34 through 40 removed outlier: 5.645A pdb=" N LEUCB 35 " --> pdb=" O ARGCB 51 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ARGCB 51 " --> pdb=" O LEUCB 35 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLYCB 37 " --> pdb=" O LEUCB 49 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N LEUCB 9 " --> pdb=" O ILECB 80 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N ILECB 80 " --> pdb=" O LEUCB 9 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N METCB 11 " --> pdb=" O ALACB 78 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALACB 78 " --> pdb=" O METCB 11 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLUCB 13 " --> pdb=" O VALCB 76 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'AC' and resid 2 through 9 removed outlier: 6.942A pdb=" N VALAC 26 " --> pdb=" O GLUAC 7 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N THRAC 9 " --> pdb=" O LEUAC 24 " (cutoff:3.500A) removed outlier: 7.811A pdb=" N LEUAC 24 " --> pdb=" O THRAC 9 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N ILEAC 73 " --> pdb=" O VALAC 37 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N VALAC 39 " --> pdb=" O ILEAC 73 " (cutoff:3.500A) removed outlier: 8.549A pdb=" N GLYAC 75 " --> pdb=" O VALAC 39 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N LEUAC 51 " --> pdb=" O ILEAC 74 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N ILEAC 76 " --> pdb=" O TRPAC 49 " (cutoff:3.500A) removed outlier: 7.728A pdb=" N TRPAC 49 " --> pdb=" O ILEAC 76 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'BC' and resid 34 through 40 removed outlier: 5.555A pdb=" N LEUBC 35 " --> pdb=" O ARGBC 51 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N ARGBC 51 " --> pdb=" O LEUBC 35 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N LEUBC 9 " --> pdb=" O ILEBC 80 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N ILEBC 80 " --> pdb=" O LEUBC 9 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N METBC 11 " --> pdb=" O ALABC 78 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ALABC 78 " --> pdb=" O METBC 11 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N GLUBC 13 " --> pdb=" O VALBC 76 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'CC' and resid 34 through 40 removed outlier: 6.859A pdb=" N LEUCC 49 " --> pdb=" O VALCC 36 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ARGCC 38 " --> pdb=" O THRCC 47 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N THRCC 47 " --> pdb=" O ARGCC 38 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N PHECC 40 " --> pdb=" O TYRCC 45 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N TYRCC 45 " --> pdb=" O PHECC 40 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N LEUCC 9 " --> pdb=" O ILECC 80 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N ILECC 80 " --> pdb=" O LEUCC 9 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N METCC 11 " --> pdb=" O ALACC 78 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALACC 78 " --> pdb=" O METCC 11 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N GLUCC 13 " --> pdb=" O VALCC 76 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'AD' and resid 2 through 9 removed outlier: 6.951A pdb=" N VALAD 26 " --> pdb=" O GLUAD 7 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N THRAD 9 " --> pdb=" O LEUAD 24 " (cutoff:3.500A) removed outlier: 7.834A pdb=" N LEUAD 24 " --> pdb=" O THRAD 9 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N ILEAD 73 " --> pdb=" O VALAD 37 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VALAD 39 " --> pdb=" O ILEAD 73 " (cutoff:3.500A) removed outlier: 8.641A pdb=" N GLYAD 75 " --> pdb=" O VALAD 39 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N LEUAD 51 " --> pdb=" O ILEAD 74 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N ILEAD 76 " --> pdb=" O TRPAD 49 " (cutoff:3.500A) removed outlier: 7.689A pdb=" N TRPAD 49 " --> pdb=" O ILEAD 76 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'BD' and resid 34 through 40 removed outlier: 5.520A pdb=" N LEUBD 35 " --> pdb=" O ARGBD 51 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N ARGBD 51 " --> pdb=" O LEUBD 35 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLYBD 37 " --> pdb=" O LEUBD 49 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N LEUBD 9 " --> pdb=" O ILEBD 80 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N ILEBD 80 " --> pdb=" O LEUBD 9 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N METBD 11 " --> pdb=" O ALABD 78 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALABD 78 " --> pdb=" O METBD 11 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLUBD 13 " --> pdb=" O VALBD 76 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'CD' and resid 34 through 40 removed outlier: 6.839A pdb=" N LEUCD 49 " --> pdb=" O VALCD 36 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ARGCD 38 " --> pdb=" O THRCD 47 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N THRCD 47 " --> pdb=" O ARGCD 38 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N PHECD 40 " --> pdb=" O TYRCD 45 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N TYRCD 45 " --> pdb=" O PHECD 40 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N LEUCD 9 " --> pdb=" O ILECD 80 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ILECD 80 " --> pdb=" O LEUCD 9 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N METCD 11 " --> pdb=" O ALACD 78 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ALACD 78 " --> pdb=" O METCD 11 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N GLUCD 13 " --> pdb=" O VALCD 76 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'AE' and resid 2 through 9 removed outlier: 6.945A pdb=" N VALAE 26 " --> pdb=" O GLUAE 7 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N THRAE 9 " --> pdb=" O LEUAE 24 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N LEUAE 24 " --> pdb=" O THRAE 9 " (cutoff:3.500A) removed outlier: 7.930A pdb=" N ILEAE 73 " --> pdb=" O VALAE 37 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VALAE 39 " --> pdb=" O ILEAE 73 " (cutoff:3.500A) removed outlier: 8.569A pdb=" N GLYAE 75 " --> pdb=" O VALAE 39 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N LEUAE 51 " --> pdb=" O ILEAE 74 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N ILEAE 76 " --> pdb=" O TRPAE 49 " (cutoff:3.500A) removed outlier: 7.676A pdb=" N TRPAE 49 " --> pdb=" O ILEAE 76 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'BE' and resid 34 through 40 removed outlier: 5.555A pdb=" N LEUBE 35 " --> pdb=" O ARGBE 51 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N ARGBE 51 " --> pdb=" O LEUBE 35 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLYBE 37 " --> pdb=" O LEUBE 49 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N LEUBE 9 " --> pdb=" O ILEBE 80 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N ILEBE 80 " --> pdb=" O LEUBE 9 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N METBE 11 " --> pdb=" O ALABE 78 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ALABE 78 " --> pdb=" O METBE 11 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N GLUBE 13 " --> pdb=" O VALBE 76 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'CE' and resid 34 through 40 removed outlier: 6.814A pdb=" N LEUCE 49 " --> pdb=" O VALCE 36 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ARGCE 38 " --> pdb=" O THRCE 47 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N THRCE 47 " --> pdb=" O ARGCE 38 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N PHECE 40 " --> pdb=" O TYRCE 45 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N TYRCE 45 " --> pdb=" O PHECE 40 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N LEUCE 9 " --> pdb=" O ILECE 80 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ILECE 80 " --> pdb=" O LEUCE 9 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N METCE 11 " --> pdb=" O ALACE 78 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ALACE 78 " --> pdb=" O METCE 11 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLUCE 13 " --> pdb=" O VALCE 76 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'AF' and resid 2 through 9 removed outlier: 6.967A pdb=" N VALAF 26 " --> pdb=" O GLUAF 7 " (cutoff:3.500A) removed outlier: 5.178A pdb=" N THRAF 9 " --> pdb=" O LEUAF 24 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N LEUAF 24 " --> pdb=" O THRAF 9 " (cutoff:3.500A) removed outlier: 7.936A pdb=" N ILEAF 73 " --> pdb=" O VALAF 37 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N VALAF 39 " --> pdb=" O ILEAF 73 " (cutoff:3.500A) removed outlier: 8.564A pdb=" N GLYAF 75 " --> pdb=" O VALAF 39 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N LEUAF 51 " --> pdb=" O ILEAF 74 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N ILEAF 76 " --> pdb=" O TRPAF 49 " (cutoff:3.500A) removed outlier: 7.626A pdb=" N TRPAF 49 " --> pdb=" O ILEAF 76 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'BF' and resid 34 through 40 removed outlier: 5.512A pdb=" N LEUBF 35 " --> pdb=" O ARGBF 51 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ARGBF 51 " --> pdb=" O LEUBF 35 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLYBF 37 " --> pdb=" O LEUBF 49 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LEUBF 9 " --> pdb=" O ILEBF 80 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ILEBF 80 " --> pdb=" O LEUBF 9 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N METBF 11 " --> pdb=" O ALABF 78 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ALABF 78 " --> pdb=" O METBF 11 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N GLUBF 13 " --> pdb=" O VALBF 76 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'CF' and resid 34 through 40 removed outlier: 6.824A pdb=" N LEUCF 49 " --> pdb=" O VALCF 36 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N ARGCF 38 " --> pdb=" O THRCF 47 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N THRCF 47 " --> pdb=" O ARGCF 38 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N PHECF 40 " --> pdb=" O TYRCF 45 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N TYRCF 45 " --> pdb=" O PHECF 40 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N LEUCF 9 " --> pdb=" O ILECF 80 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ILECF 80 " --> pdb=" O LEUCF 9 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N METCF 11 " --> pdb=" O ALACF 78 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N ALACF 78 " --> pdb=" O METCF 11 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N GLUCF 13 " --> pdb=" O VALCF 76 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'AG' and resid 2 through 9 removed outlier: 6.947A pdb=" N VALAG 26 " --> pdb=" O GLUAG 7 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N THRAG 9 " --> pdb=" O LEUAG 24 " (cutoff:3.500A) removed outlier: 7.806A pdb=" N LEUAG 24 " --> pdb=" O THRAG 9 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N ILEAG 73 " --> pdb=" O VALAG 37 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N VALAG 39 " --> pdb=" O ILEAG 73 " (cutoff:3.500A) removed outlier: 8.547A pdb=" N GLYAG 75 " --> pdb=" O VALAG 39 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N LEUAG 51 " --> pdb=" O ILEAG 74 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ILEAG 76 " --> pdb=" O TRPAG 49 " (cutoff:3.500A) removed outlier: 7.683A pdb=" N TRPAG 49 " --> pdb=" O ILEAG 76 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'BG' and resid 34 through 40 removed outlier: 5.541A pdb=" N LEUBG 35 " --> pdb=" O ARGBG 51 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N ARGBG 51 " --> pdb=" O LEUBG 35 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N LEUBG 9 " --> pdb=" O ILEBG 80 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ILEBG 80 " --> pdb=" O LEUBG 9 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N METBG 11 " --> pdb=" O ALABG 78 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N ALABG 78 " --> pdb=" O METBG 11 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N GLUBG 13 " --> pdb=" O VALBG 76 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'CG' and resid 34 through 40 removed outlier: 6.865A pdb=" N LEUCG 49 " --> pdb=" O VALCG 36 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ARGCG 38 " --> pdb=" O THRCG 47 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N THRCG 47 " --> pdb=" O ARGCG 38 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N PHECG 40 " --> pdb=" O TYRCG 45 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N TYRCG 45 " --> pdb=" O PHECG 40 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N LEUCG 9 " --> pdb=" O ILECG 80 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N ILECG 80 " --> pdb=" O LEUCG 9 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N METCG 11 " --> pdb=" O ALACG 78 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALACG 78 " --> pdb=" O METCG 11 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N GLUCG 13 " --> pdb=" O VALCG 76 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'AH' and resid 2 through 9 removed outlier: 6.956A pdb=" N VALAH 26 " --> pdb=" O GLUAH 7 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N THRAH 9 " --> pdb=" O LEUAH 24 " (cutoff:3.500A) removed outlier: 7.811A pdb=" N LEUAH 24 " --> pdb=" O THRAH 9 " (cutoff:3.500A) removed outlier: 7.905A pdb=" N ILEAH 73 " --> pdb=" O VALAH 37 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N VALAH 39 " --> pdb=" O ILEAH 73 " (cutoff:3.500A) removed outlier: 8.638A pdb=" N GLYAH 75 " --> pdb=" O VALAH 39 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LEUAH 51 " --> pdb=" O ILEAH 74 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N ILEAH 76 " --> pdb=" O TRPAH 49 " (cutoff:3.500A) removed outlier: 7.619A pdb=" N TRPAH 49 " --> pdb=" O ILEAH 76 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'BH' and resid 34 through 40 removed outlier: 5.524A pdb=" N LEUBH 35 " --> pdb=" O ARGBH 51 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N ARGBH 51 " --> pdb=" O LEUBH 35 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLYBH 37 " --> pdb=" O LEUBH 49 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N LEUBH 9 " --> pdb=" O ILEBH 80 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N ILEBH 80 " --> pdb=" O LEUBH 9 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N METBH 11 " --> pdb=" O ALABH 78 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N ALABH 78 " --> pdb=" O METBH 11 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N GLUBH 13 " --> pdb=" O VALBH 76 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'CH' and resid 34 through 40 removed outlier: 5.668A pdb=" N LEUCH 35 " --> pdb=" O ARGCH 51 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N ARGCH 51 " --> pdb=" O LEUCH 35 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLYCH 37 " --> pdb=" O LEUCH 49 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N LEUCH 9 " --> pdb=" O ILECH 80 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ILECH 80 " --> pdb=" O LEUCH 9 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N METCH 11 " --> pdb=" O ALACH 78 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ALACH 78 " --> pdb=" O METCH 11 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N GLUCH 13 " --> pdb=" O VALCH 76 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'AI' and resid 2 through 9 removed outlier: 6.926A pdb=" N VALAI 26 " --> pdb=" O GLUAI 7 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N THRAI 9 " --> pdb=" O LEUAI 24 " (cutoff:3.500A) removed outlier: 7.805A pdb=" N LEUAI 24 " --> pdb=" O THRAI 9 " (cutoff:3.500A) removed outlier: 7.946A pdb=" N ILEAI 73 " --> pdb=" O VALAI 37 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N VALAI 39 " --> pdb=" O ILEAI 73 " (cutoff:3.500A) removed outlier: 8.586A pdb=" N GLYAI 75 " --> pdb=" O VALAI 39 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N LEUAI 51 " --> pdb=" O ILEAI 74 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N ILEAI 76 " --> pdb=" O TRPAI 49 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N TRPAI 49 " --> pdb=" O ILEAI 76 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'BI' and resid 34 through 40 removed outlier: 5.565A pdb=" N LEUBI 35 " --> pdb=" O ARGBI 51 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N ARGBI 51 " --> pdb=" O LEUBI 35 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLYBI 37 " --> pdb=" O LEUBI 49 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N LEUBI 9 " --> pdb=" O ILEBI 80 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N ILEBI 80 " --> pdb=" O LEUBI 9 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N METBI 11 " --> pdb=" O ALABI 78 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N ALABI 78 " --> pdb=" O METBI 11 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N GLUBI 13 " --> pdb=" O VALBI 76 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'CI' and resid 34 through 40 removed outlier: 6.825A pdb=" N LEUCI 49 " --> pdb=" O VALCI 36 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ARGCI 38 " --> pdb=" O THRCI 47 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N THRCI 47 " --> pdb=" O ARGCI 38 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N PHECI 40 " --> pdb=" O TYRCI 45 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N TYRCI 45 " --> pdb=" O PHECI 40 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N LEUCI 9 " --> pdb=" O ILECI 80 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ILECI 80 " --> pdb=" O LEUCI 9 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N METCI 11 " --> pdb=" O ALACI 78 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ALACI 78 " --> pdb=" O METCI 11 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N GLUCI 13 " --> pdb=" O VALCI 76 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'AJ' and resid 2 through 9 removed outlier: 6.945A pdb=" N VALAJ 26 " --> pdb=" O GLUAJ 7 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N THRAJ 9 " --> pdb=" O LEUAJ 24 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N LEUAJ 24 " --> pdb=" O THRAJ 9 " (cutoff:3.500A) removed outlier: 7.964A pdb=" N ILEAJ 73 " --> pdb=" O VALAJ 37 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N VALAJ 39 " --> pdb=" O ILEAJ 73 " (cutoff:3.500A) removed outlier: 8.640A pdb=" N GLYAJ 75 " --> pdb=" O VALAJ 39 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N LEUAJ 51 " --> pdb=" O ILEAJ 74 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ILEAJ 76 " --> pdb=" O TRPAJ 49 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N TRPAJ 49 " --> pdb=" O ILEAJ 76 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'BJ' and resid 34 through 40 removed outlier: 5.507A pdb=" N LEUBJ 35 " --> pdb=" O ARGBJ 51 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ARGBJ 51 " --> pdb=" O LEUBJ 35 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLYBJ 37 " --> pdb=" O LEUBJ 49 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N LEUBJ 9 " --> pdb=" O ILEBJ 80 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N ILEBJ 80 " --> pdb=" O LEUBJ 9 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N METBJ 11 " --> pdb=" O ALABJ 78 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ALABJ 78 " --> pdb=" O METBJ 11 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N GLUBJ 13 " --> pdb=" O VALBJ 76 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'CJ' and resid 34 through 40 removed outlier: 6.831A pdb=" N LEUCJ 49 " --> pdb=" O VALCJ 36 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ARGCJ 38 " --> pdb=" O THRCJ 47 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THRCJ 47 " --> pdb=" O ARGCJ 38 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N PHECJ 40 " --> pdb=" O TYRCJ 45 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N TYRCJ 45 " --> pdb=" O PHECJ 40 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N LEUCJ 9 " --> pdb=" O ILECJ 80 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N ILECJ 80 " --> pdb=" O LEUCJ 9 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N METCJ 11 " --> pdb=" O ALACJ 78 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ALACJ 78 " --> pdb=" O METCJ 11 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N GLUCJ 13 " --> pdb=" O VALCJ 76 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'AK' and resid 2 through 9 removed outlier: 6.977A pdb=" N VALAK 26 " --> pdb=" O GLUAK 7 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N THRAK 9 " --> pdb=" O LEUAK 24 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N LEUAK 24 " --> pdb=" O THRAK 9 " (cutoff:3.500A) removed outlier: 7.905A pdb=" N ILEAK 73 " --> pdb=" O VALAK 37 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N VALAK 39 " --> pdb=" O ILEAK 73 " (cutoff:3.500A) removed outlier: 8.540A pdb=" N GLYAK 75 " --> pdb=" O VALAK 39 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N LEUAK 51 " --> pdb=" O ILEAK 74 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N ILEAK 76 " --> pdb=" O TRPAK 49 " (cutoff:3.500A) removed outlier: 7.626A pdb=" N TRPAK 49 " --> pdb=" O ILEAK 76 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'BK' and resid 34 through 40 removed outlier: 5.520A pdb=" N LEUBK 35 " --> pdb=" O ARGBK 51 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ARGBK 51 " --> pdb=" O LEUBK 35 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLYBK 37 " --> pdb=" O LEUBK 49 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N LEUBK 9 " --> pdb=" O ILEBK 80 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N ILEBK 80 " --> pdb=" O LEUBK 9 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N METBK 11 " --> pdb=" O ALABK 78 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ALABK 78 " --> pdb=" O METBK 11 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N GLUBK 13 " --> pdb=" O VALBK 76 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'CK' and resid 34 through 40 removed outlier: 6.825A pdb=" N LEUCK 49 " --> pdb=" O VALCK 36 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ARGCK 38 " --> pdb=" O THRCK 47 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N THRCK 47 " --> pdb=" O ARGCK 38 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N PHECK 40 " --> pdb=" O TYRCK 45 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N TYRCK 45 " --> pdb=" O PHECK 40 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N LEUCK 9 " --> pdb=" O ILECK 80 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N ILECK 80 " --> pdb=" O LEUCK 9 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N METCK 11 " --> pdb=" O ALACK 78 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N ALACK 78 " --> pdb=" O METCK 11 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLUCK 13 " --> pdb=" O VALCK 76 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'AL' and resid 2 through 9 removed outlier: 6.953A pdb=" N VALAL 26 " --> pdb=" O GLUAL 7 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N THRAL 9 " --> pdb=" O LEUAL 24 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N LEUAL 24 " --> pdb=" O THRAL 9 " (cutoff:3.500A) removed outlier: 7.965A pdb=" N ILEAL 73 " --> pdb=" O VALAL 37 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N VALAL 39 " --> pdb=" O ILEAL 73 " (cutoff:3.500A) removed outlier: 8.633A pdb=" N GLYAL 75 " --> pdb=" O VALAL 39 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N LEUAL 51 " --> pdb=" O ILEAL 74 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N ILEAL 76 " --> pdb=" O TRPAL 49 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TRPAL 49 " --> pdb=" O ILEAL 76 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'BL' and resid 34 through 40 removed outlier: 6.804A pdb=" N LEUBL 49 " --> pdb=" O VALBL 36 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ARGBL 38 " --> pdb=" O THRBL 47 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N THRBL 47 " --> pdb=" O ARGBL 38 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N PHEBL 40 " --> pdb=" O TYRBL 45 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N TYRBL 45 " --> pdb=" O PHEBL 40 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N LEUBL 9 " --> pdb=" O ILEBL 80 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ILEBL 80 " --> pdb=" O LEUBL 9 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N METBL 11 " --> pdb=" O ALABL 78 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ALABL 78 " --> pdb=" O METBL 11 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N GLUBL 13 " --> pdb=" O VALBL 76 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'CL' and resid 34 through 40 removed outlier: 6.826A pdb=" N LEUCL 49 " --> pdb=" O VALCL 36 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ARGCL 38 " --> pdb=" O THRCL 47 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N THRCL 47 " --> pdb=" O ARGCL 38 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N PHECL 40 " --> pdb=" O TYRCL 45 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N TYRCL 45 " --> pdb=" O PHECL 40 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N LEUCL 9 " --> pdb=" O ILECL 80 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N ILECL 80 " --> pdb=" O LEUCL 9 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N METCL 11 " --> pdb=" O ALACL 78 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ALACL 78 " --> pdb=" O METCL 11 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N GLUCL 13 " --> pdb=" O VALCL 76 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'AM' and resid 2 through 9 removed outlier: 6.942A pdb=" N VALAM 26 " --> pdb=" O GLUAM 7 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N THRAM 9 " --> pdb=" O LEUAM 24 " (cutoff:3.500A) removed outlier: 7.825A pdb=" N LEUAM 24 " --> pdb=" O THRAM 9 " (cutoff:3.500A) removed outlier: 7.939A pdb=" N ILEAM 73 " --> pdb=" O VALAM 37 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N VALAM 39 " --> pdb=" O ILEAM 73 " (cutoff:3.500A) removed outlier: 8.575A pdb=" N GLYAM 75 " --> pdb=" O VALAM 39 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N LEUAM 51 " --> pdb=" O ILEAM 74 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N ILEAM 76 " --> pdb=" O TRPAM 49 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N TRPAM 49 " --> pdb=" O ILEAM 76 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'BM' and resid 34 through 40 removed outlier: 5.547A pdb=" N LEUBM 35 " --> pdb=" O ARGBM 51 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N ARGBM 51 " --> pdb=" O LEUBM 35 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLYBM 37 " --> pdb=" O LEUBM 49 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N LEUBM 9 " --> pdb=" O ILEBM 80 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N ILEBM 80 " --> pdb=" O LEUBM 9 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N METBM 11 " --> pdb=" O ALABM 78 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ALABM 78 " --> pdb=" O METBM 11 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N GLUBM 13 " --> pdb=" O VALBM 76 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'CM' and resid 34 through 40 removed outlier: 6.821A pdb=" N LEUCM 49 " --> pdb=" O VALCM 36 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N ARGCM 38 " --> pdb=" O THRCM 47 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N THRCM 47 " --> pdb=" O ARGCM 38 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N PHECM 40 " --> pdb=" O TYRCM 45 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N TYRCM 45 " --> pdb=" O PHECM 40 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N LEUCM 9 " --> pdb=" O ILECM 80 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ILECM 80 " --> pdb=" O LEUCM 9 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N METCM 11 " --> pdb=" O ALACM 78 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N ALACM 78 " --> pdb=" O METCM 11 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N GLUCM 13 " --> pdb=" O VALCM 76 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'AN' and resid 2 through 9 removed outlier: 6.942A pdb=" N VALAN 26 " --> pdb=" O GLUAN 7 " (cutoff:3.500A) removed outlier: 5.185A pdb=" N THRAN 9 " --> pdb=" O LEUAN 24 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N LEUAN 24 " --> pdb=" O THRAN 9 " (cutoff:3.500A) removed outlier: 7.905A pdb=" N ILEAN 73 " --> pdb=" O VALAN 37 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N VALAN 39 " --> pdb=" O ILEAN 73 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N GLYAN 75 " --> pdb=" O VALAN 39 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N LEUAN 51 " --> pdb=" O ILEAN 74 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ILEAN 76 " --> pdb=" O TRPAN 49 " (cutoff:3.500A) removed outlier: 7.613A pdb=" N TRPAN 49 " --> pdb=" O ILEAN 76 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'BN' and resid 34 through 40 removed outlier: 6.829A pdb=" N LEUBN 49 " --> pdb=" O VALBN 36 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ARGBN 38 " --> pdb=" O THRBN 47 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N THRBN 47 " --> pdb=" O ARGBN 38 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N PHEBN 40 " --> pdb=" O TYRBN 45 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N TYRBN 45 " --> pdb=" O PHEBN 40 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N LEUBN 9 " --> pdb=" O ILEBN 80 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ILEBN 80 " --> pdb=" O LEUBN 9 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N METBN 11 " --> pdb=" O ALABN 78 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ALABN 78 " --> pdb=" O METBN 11 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N GLUBN 13 " --> pdb=" O VALBN 76 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'CN' and resid 34 through 40 removed outlier: 5.643A pdb=" N LEUCN 35 " --> pdb=" O ARGCN 51 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ARGCN 51 " --> pdb=" O LEUCN 35 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLYCN 37 " --> pdb=" O LEUCN 49 " (cutoff:3.500A) removed outlier: 6.915A pdb=" N LEUCN 9 " --> pdb=" O ILECN 80 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N ILECN 80 " --> pdb=" O LEUCN 9 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N METCN 11 " --> pdb=" O ALACN 78 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALACN 78 " --> pdb=" O METCN 11 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLUCN 13 " --> pdb=" O VALCN 76 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'AO' and resid 2 through 9 removed outlier: 6.948A pdb=" N VALAO 26 " --> pdb=" O GLUAO 7 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N THRAO 9 " --> pdb=" O LEUAO 24 " (cutoff:3.500A) removed outlier: 7.812A pdb=" N LEUAO 24 " --> pdb=" O THRAO 9 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N ILEAO 73 " --> pdb=" O VALAO 37 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N VALAO 39 " --> pdb=" O ILEAO 73 " (cutoff:3.500A) removed outlier: 8.595A pdb=" N GLYAO 75 " --> pdb=" O VALAO 39 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N LEUAO 51 " --> pdb=" O ILEAO 74 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ILEAO 76 " --> pdb=" O TRPAO 49 " (cutoff:3.500A) removed outlier: 7.700A pdb=" N TRPAO 49 " --> pdb=" O ILEAO 76 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'BO' and resid 34 through 40 removed outlier: 5.550A pdb=" N LEUBO 35 " --> pdb=" O ARGBO 51 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N ARGBO 51 " --> pdb=" O LEUBO 35 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLYBO 37 " --> pdb=" O LEUBO 49 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEUBO 9 " --> pdb=" O ILEBO 80 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ILEBO 80 " --> pdb=" O LEUBO 9 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N METBO 11 " --> pdb=" O ALABO 78 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N ALABO 78 " --> pdb=" O METBO 11 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N GLUBO 13 " --> pdb=" O VALBO 76 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'CO' and resid 34 through 40 removed outlier: 6.862A pdb=" N LEUCO 49 " --> pdb=" O VALCO 36 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N ARGCO 38 " --> pdb=" O THRCO 47 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N THRCO 47 " --> pdb=" O ARGCO 38 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N PHECO 40 " --> pdb=" O TYRCO 45 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N TYRCO 45 " --> pdb=" O PHECO 40 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N LEUCO 9 " --> pdb=" O ILECO 80 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N ILECO 80 " --> pdb=" O LEUCO 9 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N METCO 11 " --> pdb=" O ALACO 78 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALACO 78 " --> pdb=" O METCO 11 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N GLUCO 13 " --> pdb=" O VALCO 76 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'AP' and resid 2 through 9 removed outlier: 6.966A pdb=" N VALAP 26 " --> pdb=" O GLUAP 7 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N THRAP 9 " --> pdb=" O LEUAP 24 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N LEUAP 24 " --> pdb=" O THRAP 9 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N ILEAP 73 " --> pdb=" O VALAP 37 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N VALAP 39 " --> pdb=" O ILEAP 73 " (cutoff:3.500A) removed outlier: 8.567A pdb=" N GLYAP 75 " --> pdb=" O VALAP 39 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N LEUAP 51 " --> pdb=" O ILEAP 74 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N ILEAP 76 " --> pdb=" O TRPAP 49 " (cutoff:3.500A) removed outlier: 7.633A pdb=" N TRPAP 49 " --> pdb=" O ILEAP 76 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'BP' and resid 34 through 40 removed outlier: 5.521A pdb=" N LEUBP 35 " --> pdb=" O ARGBP 51 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N ARGBP 51 " --> pdb=" O LEUBP 35 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLYBP 37 " --> pdb=" O LEUBP 49 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N LEUBP 9 " --> pdb=" O ILEBP 80 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ILEBP 80 " --> pdb=" O LEUBP 9 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N METBP 11 " --> pdb=" O ALABP 78 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ALABP 78 " --> pdb=" O METBP 11 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N GLUBP 13 " --> pdb=" O VALBP 76 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'CP' and resid 34 through 40 removed outlier: 6.814A pdb=" N LEUCP 49 " --> pdb=" O VALCP 36 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N ARGCP 38 " --> pdb=" O THRCP 47 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N THRCP 47 " --> pdb=" O ARGCP 38 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N PHECP 40 " --> pdb=" O TYRCP 45 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N TYRCP 45 " --> pdb=" O PHECP 40 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N LEUCP 9 " --> pdb=" O ILECP 80 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N ILECP 80 " --> pdb=" O LEUCP 9 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N METCP 11 " --> pdb=" O ALACP 78 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ALACP 78 " --> pdb=" O METCP 11 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N GLUCP 13 " --> pdb=" O VALCP 76 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'AQ' and resid 2 through 9 removed outlier: 6.945A pdb=" N VALAQ 26 " --> pdb=" O GLUAQ 7 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N THRAQ 9 " --> pdb=" O LEUAQ 24 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N LEUAQ 24 " --> pdb=" O THRAQ 9 " (cutoff:3.500A) removed outlier: 7.963A pdb=" N ILEAQ 73 " --> pdb=" O VALAQ 37 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N VALAQ 39 " --> pdb=" O ILEAQ 73 " (cutoff:3.500A) removed outlier: 8.581A pdb=" N GLYAQ 75 " --> pdb=" O VALAQ 39 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N LEUAQ 51 " --> pdb=" O ILEAQ 74 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N ILEAQ 76 " --> pdb=" O TRPAQ 49 " (cutoff:3.500A) removed outlier: 7.661A pdb=" N TRPAQ 49 " --> pdb=" O ILEAQ 76 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'BQ' and resid 34 through 40 removed outlier: 5.551A pdb=" N LEUBQ 35 " --> pdb=" O ARGBQ 51 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N ARGBQ 51 " --> pdb=" O LEUBQ 35 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLYBQ 37 " --> pdb=" O LEUBQ 49 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N LEUBQ 9 " --> pdb=" O ILEBQ 80 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N ILEBQ 80 " --> pdb=" O LEUBQ 9 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N METBQ 11 " --> pdb=" O ALABQ 78 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ALABQ 78 " --> pdb=" O METBQ 11 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N GLUBQ 13 " --> pdb=" O VALBQ 76 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'CQ' and resid 34 through 40 removed outlier: 6.814A pdb=" N LEUCQ 49 " --> pdb=" O VALCQ 36 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ARGCQ 38 " --> pdb=" O THRCQ 47 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N THRCQ 47 " --> pdb=" O ARGCQ 38 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N PHECQ 40 " --> pdb=" O TYRCQ 45 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N TYRCQ 45 " --> pdb=" O PHECQ 40 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N LEUCQ 9 " --> pdb=" O ILECQ 80 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N ILECQ 80 " --> pdb=" O LEUCQ 9 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N METCQ 11 " --> pdb=" O ALACQ 78 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N ALACQ 78 " --> pdb=" O METCQ 11 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N GLUCQ 13 " --> pdb=" O VALCQ 76 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'AR' and resid 2 through 9 removed outlier: 6.952A pdb=" N VALAR 26 " --> pdb=" O GLUAR 7 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N THRAR 9 " --> pdb=" O LEUAR 24 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N LEUAR 24 " --> pdb=" O THRAR 9 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ILEAR 73 " --> pdb=" O VALAR 37 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N VALAR 39 " --> pdb=" O ILEAR 73 " (cutoff:3.500A) removed outlier: 8.639A pdb=" N GLYAR 75 " --> pdb=" O VALAR 39 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N LEUAR 51 " --> pdb=" O ILEAR 74 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N ILEAR 76 " --> pdb=" O TRPAR 49 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N TRPAR 49 " --> pdb=" O ILEAR 76 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'BR' and resid 34 through 40 removed outlier: 6.809A pdb=" N LEUBR 49 " --> pdb=" O VALBR 36 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ARGBR 38 " --> pdb=" O THRBR 47 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N THRBR 47 " --> pdb=" O ARGBR 38 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N PHEBR 40 " --> pdb=" O TYRBR 45 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N TYRBR 45 " --> pdb=" O PHEBR 40 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N LEUBR 9 " --> pdb=" O ILEBR 80 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N ILEBR 80 " --> pdb=" O LEUBR 9 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N METBR 11 " --> pdb=" O ALABR 78 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ALABR 78 " --> pdb=" O METBR 11 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N GLUBR 13 " --> pdb=" O VALBR 76 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'CR' and resid 34 through 40 removed outlier: 6.837A pdb=" N LEUCR 49 " --> pdb=" O VALCR 36 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ARGCR 38 " --> pdb=" O THRCR 47 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N THRCR 47 " --> pdb=" O ARGCR 38 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N PHECR 40 " --> pdb=" O TYRCR 45 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N TYRCR 45 " --> pdb=" O PHECR 40 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N LEUCR 9 " --> pdb=" O ILECR 80 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ILECR 80 " --> pdb=" O LEUCR 9 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N METCR 11 " --> pdb=" O ALACR 78 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ALACR 78 " --> pdb=" O METCR 11 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N GLUCR 13 " --> pdb=" O VALCR 76 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'AS' and resid 2 through 9 removed outlier: 6.946A pdb=" N VALAS 26 " --> pdb=" O GLUAS 7 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N THRAS 9 " --> pdb=" O LEUAS 24 " (cutoff:3.500A) removed outlier: 7.810A pdb=" N LEUAS 24 " --> pdb=" O THRAS 9 " (cutoff:3.500A) removed outlier: 7.957A pdb=" N ILEAS 73 " --> pdb=" O VALAS 37 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N VALAS 39 " --> pdb=" O ILEAS 73 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N GLYAS 75 " --> pdb=" O VALAS 39 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N LEUAS 51 " --> pdb=" O ILEAS 74 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ILEAS 76 " --> pdb=" O TRPAS 49 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N TRPAS 49 " --> pdb=" O ILEAS 76 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'BS' and resid 34 through 40 removed outlier: 5.544A pdb=" N LEUBS 35 " --> pdb=" O ARGBS 51 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ARGBS 51 " --> pdb=" O LEUBS 35 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLYBS 37 " --> pdb=" O LEUBS 49 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N LEUBS 9 " --> pdb=" O ILEBS 80 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N ILEBS 80 " --> pdb=" O LEUBS 9 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N METBS 11 " --> pdb=" O ALABS 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N ALABS 78 " --> pdb=" O METBS 11 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N GLUBS 13 " --> pdb=" O VALBS 76 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'CS' and resid 34 through 40 removed outlier: 6.862A pdb=" N LEUCS 49 " --> pdb=" O VALCS 36 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ARGCS 38 " --> pdb=" O THRCS 47 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N THRCS 47 " --> pdb=" O ARGCS 38 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N PHECS 40 " --> pdb=" O TYRCS 45 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N TYRCS 45 " --> pdb=" O PHECS 40 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N LEUCS 9 " --> pdb=" O ILECS 80 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N ILECS 80 " --> pdb=" O LEUCS 9 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N METCS 11 " --> pdb=" O ALACS 78 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ALACS 78 " --> pdb=" O METCS 11 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N GLUCS 13 " --> pdb=" O VALCS 76 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'AT' and resid 2 through 9 removed outlier: 6.943A pdb=" N VALAT 26 " --> pdb=" O GLUAT 7 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N THRAT 9 " --> pdb=" O LEUAT 24 " (cutoff:3.500A) removed outlier: 7.827A pdb=" N LEUAT 24 " --> pdb=" O THRAT 9 " (cutoff:3.500A) removed outlier: 7.917A pdb=" N ILEAT 73 " --> pdb=" O VALAT 37 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N VALAT 39 " --> pdb=" O ILEAT 73 " (cutoff:3.500A) removed outlier: 8.637A pdb=" N GLYAT 75 " --> pdb=" O VALAT 39 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N LEUAT 51 " --> pdb=" O ILEAT 74 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N ILEAT 76 " --> pdb=" O TRPAT 49 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N TRPAT 49 " --> pdb=" O ILEAT 76 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'BT' and resid 34 through 40 removed outlier: 6.835A pdb=" N LEUBT 49 " --> pdb=" O VALBT 36 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ARGBT 38 " --> pdb=" O THRBT 47 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N THRBT 47 " --> pdb=" O ARGBT 38 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N PHEBT 40 " --> pdb=" O TYRBT 45 " (cutoff:3.500A) removed outlier: 6.822A pdb=" N TYRBT 45 " --> pdb=" O PHEBT 40 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N LEUBT 9 " --> pdb=" O ILEBT 80 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N ILEBT 80 " --> pdb=" O LEUBT 9 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N METBT 11 " --> pdb=" O ALABT 78 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ALABT 78 " --> pdb=" O METBT 11 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N GLUBT 13 " --> pdb=" O VALBT 76 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'CT' and resid 34 through 40 removed outlier: 5.645A pdb=" N LEUCT 35 " --> pdb=" O ARGCT 51 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ARGCT 51 " --> pdb=" O LEUCT 35 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLYCT 37 " --> pdb=" O LEUCT 49 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N LEUCT 9 " --> pdb=" O ILECT 80 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ILECT 80 " --> pdb=" O LEUCT 9 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N METCT 11 " --> pdb=" O ALACT 78 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ALACT 78 " --> pdb=" O METCT 11 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N GLUCT 13 " --> pdb=" O VALCT 76 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'AV' and resid 2 through 9 removed outlier: 6.971A pdb=" N VALAV 26 " --> pdb=" O GLUAV 7 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N THRAV 9 " --> pdb=" O LEUAV 24 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N LEUAV 24 " --> pdb=" O THRAV 9 " (cutoff:3.500A) removed outlier: 7.939A pdb=" N ILEAV 73 " --> pdb=" O VALAV 37 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N VALAV 39 " --> pdb=" O ILEAV 73 " (cutoff:3.500A) removed outlier: 8.567A pdb=" N GLYAV 75 " --> pdb=" O VALAV 39 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N LEUAV 51 " --> pdb=" O ILEAV 74 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ILEAV 76 " --> pdb=" O TRPAV 49 " (cutoff:3.500A) removed outlier: 7.647A pdb=" N TRPAV 49 " --> pdb=" O ILEAV 76 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'BV' and resid 34 through 40 removed outlier: 5.525A pdb=" N LEUBV 35 " --> pdb=" O ARGBV 51 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N ARGBV 51 " --> pdb=" O LEUBV 35 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLYBV 37 " --> pdb=" O LEUBV 49 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N LEUBV 9 " --> pdb=" O ILEBV 80 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ILEBV 80 " --> pdb=" O LEUBV 9 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N METBV 11 " --> pdb=" O ALABV 78 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ALABV 78 " --> pdb=" O METBV 11 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N GLUBV 13 " --> pdb=" O VALBV 76 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'CV' and resid 34 through 40 removed outlier: 5.591A pdb=" N LEUCV 35 " --> pdb=" O ARGCV 51 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N ARGCV 51 " --> pdb=" O LEUCV 35 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLYCV 37 " --> pdb=" O LEUCV 49 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N LEUCV 9 " --> pdb=" O ILECV 80 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N ILECV 80 " --> pdb=" O LEUCV 9 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N METCV 11 " --> pdb=" O ALACV 78 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ALACV 78 " --> pdb=" O METCV 11 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N GLUCV 13 " --> pdb=" O VALCV 76 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'AW' and resid 2 through 9 removed outlier: 6.928A pdb=" N VALAW 26 " --> pdb=" O GLUAW 7 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N THRAW 9 " --> pdb=" O LEUAW 24 " (cutoff:3.500A) removed outlier: 7.794A pdb=" N LEUAW 24 " --> pdb=" O THRAW 9 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N ILEAW 73 " --> pdb=" O VALAW 37 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N VALAW 39 " --> pdb=" O ILEAW 73 " (cutoff:3.500A) removed outlier: 8.580A pdb=" N GLYAW 75 " --> pdb=" O VALAW 39 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N LEUAW 51 " --> pdb=" O ILEAW 74 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ILEAW 76 " --> pdb=" O TRPAW 49 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N TRPAW 49 " --> pdb=" O ILEAW 76 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'BW' and resid 34 through 40 removed outlier: 5.555A pdb=" N LEUBW 35 " --> pdb=" O ARGBW 51 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N ARGBW 51 " --> pdb=" O LEUBW 35 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLYBW 37 " --> pdb=" O LEUBW 49 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N LEUBW 9 " --> pdb=" O ILEBW 80 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ILEBW 80 " --> pdb=" O LEUBW 9 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N METBW 11 " --> pdb=" O ALABW 78 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ALABW 78 " --> pdb=" O METBW 11 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N GLUBW 13 " --> pdb=" O VALBW 76 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'CW' and resid 34 through 40 removed outlier: 6.818A pdb=" N LEUCW 49 " --> pdb=" O VALCW 36 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ARGCW 38 " --> pdb=" O THRCW 47 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRCW 47 " --> pdb=" O ARGCW 38 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N PHECW 40 " --> pdb=" O TYRCW 45 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N TYRCW 45 " --> pdb=" O PHECW 40 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N LEUCW 9 " --> pdb=" O ILECW 80 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ILECW 80 " --> pdb=" O LEUCW 9 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N METCW 11 " --> pdb=" O ALACW 78 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ALACW 78 " --> pdb=" O METCW 11 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N GLUCW 13 " --> pdb=" O VALCW 76 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'AX' and resid 2 through 9 removed outlier: 6.945A pdb=" N VALAX 26 " --> pdb=" O GLUAX 7 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N THRAX 9 " --> pdb=" O LEUAX 24 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N LEUAX 24 " --> pdb=" O THRAX 9 " (cutoff:3.500A) removed outlier: 7.870A pdb=" N ILEAX 73 " --> pdb=" O VALAX 37 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N VALAX 39 " --> pdb=" O ILEAX 73 " (cutoff:3.500A) removed outlier: 8.606A pdb=" N GLYAX 75 " --> pdb=" O VALAX 39 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LEUAX 51 " --> pdb=" O ILEAX 74 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N ILEAX 76 " --> pdb=" O TRPAX 49 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N TRPAX 49 " --> pdb=" O ILEAX 76 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'BX' and resid 34 through 40 removed outlier: 6.827A pdb=" N LEUBX 49 " --> pdb=" O VALBX 36 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ARGBX 38 " --> pdb=" O THRBX 47 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N THRBX 47 " --> pdb=" O ARGBX 38 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N PHEBX 40 " --> pdb=" O TYRBX 45 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N TYRBX 45 " --> pdb=" O PHEBX 40 " (cutoff:3.500A) removed outlier: 6.915A pdb=" N LEUBX 9 " --> pdb=" O ILEBX 80 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ILEBX 80 " --> pdb=" O LEUBX 9 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N METBX 11 " --> pdb=" O ALABX 78 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ALABX 78 " --> pdb=" O METBX 11 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N GLUBX 13 " --> pdb=" O VALBX 76 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'CX' and resid 34 through 40 removed outlier: 5.665A pdb=" N LEUCX 35 " --> pdb=" O ARGCX 51 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ARGCX 51 " --> pdb=" O LEUCX 35 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLYCX 37 " --> pdb=" O LEUCX 49 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N LEUCX 9 " --> pdb=" O ILECX 80 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N ILECX 80 " --> pdb=" O LEUCX 9 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N METCX 11 " --> pdb=" O ALACX 78 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ALACX 78 " --> pdb=" O METCX 11 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N GLUCX 13 " --> pdb=" O VALCX 76 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'AY' and resid 2 through 9 removed outlier: 6.943A pdb=" N VALAY 26 " --> pdb=" O GLUAY 7 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N THRAY 9 " --> pdb=" O LEUAY 24 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N LEUAY 24 " --> pdb=" O THRAY 9 " (cutoff:3.500A) removed outlier: 7.969A pdb=" N ILEAY 73 " --> pdb=" O VALAY 37 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N VALAY 39 " --> pdb=" O ILEAY 73 " (cutoff:3.500A) removed outlier: 8.627A pdb=" N GLYAY 75 " --> pdb=" O VALAY 39 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N LEUAY 51 " --> pdb=" O ILEAY 74 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N ILEAY 76 " --> pdb=" O TRPAY 49 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N TRPAY 49 " --> pdb=" O ILEAY 76 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'BY' and resid 34 through 40 removed outlier: 5.507A pdb=" N LEUBY 35 " --> pdb=" O ARGBY 51 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N ARGBY 51 " --> pdb=" O LEUBY 35 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLYBY 37 " --> pdb=" O LEUBY 49 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N LEUBY 9 " --> pdb=" O ILEBY 80 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILEBY 80 " --> pdb=" O LEUBY 9 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N METBY 11 " --> pdb=" O ALABY 78 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ALABY 78 " --> pdb=" O METBY 11 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N GLUBY 13 " --> pdb=" O VALBY 76 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'CY' and resid 34 through 40 removed outlier: 6.826A pdb=" N LEUCY 49 " --> pdb=" O VALCY 36 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ARGCY 38 " --> pdb=" O THRCY 47 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N THRCY 47 " --> pdb=" O ARGCY 38 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N PHECY 40 " --> pdb=" O TYRCY 45 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N TYRCY 45 " --> pdb=" O PHECY 40 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N LEUCY 9 " --> pdb=" O ILECY 80 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ILECY 80 " --> pdb=" O LEUCY 9 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N METCY 11 " --> pdb=" O ALACY 78 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ALACY 78 " --> pdb=" O METCY 11 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N GLUCY 13 " --> pdb=" O VALCY 76 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'AZ' and resid 2 through 9 removed outlier: 6.923A pdb=" N VALAZ 26 " --> pdb=" O GLUAZ 7 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N THRAZ 9 " --> pdb=" O LEUAZ 24 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N LEUAZ 24 " --> pdb=" O THRAZ 9 " (cutoff:3.500A) removed outlier: 7.943A pdb=" N ILEAZ 73 " --> pdb=" O VALAZ 37 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N VALAZ 39 " --> pdb=" O ILEAZ 73 " (cutoff:3.500A) removed outlier: 8.595A pdb=" N GLYAZ 75 " --> pdb=" O VALAZ 39 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N LEUAZ 51 " --> pdb=" O ILEAZ 74 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N ILEAZ 76 " --> pdb=" O TRPAZ 49 " (cutoff:3.500A) removed outlier: 7.663A pdb=" N TRPAZ 49 " --> pdb=" O ILEAZ 76 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'BZ' and resid 34 through 40 removed outlier: 5.558A pdb=" N LEUBZ 35 " --> pdb=" O ARGBZ 51 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N ARGBZ 51 " --> pdb=" O LEUBZ 35 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLYBZ 37 " --> pdb=" O LEUBZ 49 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N LEUBZ 9 " --> pdb=" O ILEBZ 80 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N ILEBZ 80 " --> pdb=" O LEUBZ 9 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N METBZ 11 " --> pdb=" O ALABZ 78 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ALABZ 78 " --> pdb=" O METBZ 11 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N GLUBZ 13 " --> pdb=" O VALBZ 76 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'CZ' and resid 34 through 40 removed outlier: 6.854A pdb=" N LEUCZ 49 " --> pdb=" O VALCZ 36 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ARGCZ 38 " --> pdb=" O THRCZ 47 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N THRCZ 47 " --> pdb=" O ARGCZ 38 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N PHECZ 40 " --> pdb=" O TYRCZ 45 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N TYRCZ 45 " --> pdb=" O PHECZ 40 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N LEUCZ 9 " --> pdb=" O ILECZ 80 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N ILECZ 80 " --> pdb=" O LEUCZ 9 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N METCZ 11 " --> pdb=" O ALACZ 78 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ALACZ 78 " --> pdb=" O METCZ 11 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLUCZ 13 " --> pdb=" O VALCZ 76 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'Aa' and resid 2 through 9 removed outlier: 6.969A pdb=" N VALAa 26 " --> pdb=" O GLUAa 7 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N THRAa 9 " --> pdb=" O LEUAa 24 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N LEUAa 24 " --> pdb=" O THRAa 9 " (cutoff:3.500A) removed outlier: 7.934A pdb=" N ILEAa 73 " --> pdb=" O VALAa 37 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N VALAa 39 " --> pdb=" O ILEAa 73 " (cutoff:3.500A) removed outlier: 8.563A pdb=" N GLYAa 75 " --> pdb=" O VALAa 39 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N LEUAa 51 " --> pdb=" O ILEAa 74 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N ILEAa 76 " --> pdb=" O TRPAa 49 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N TRPAa 49 " --> pdb=" O ILEAa 76 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'Ba' and resid 34 through 40 removed outlier: 5.517A pdb=" N LEUBa 35 " --> pdb=" O ARGBa 51 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N ARGBa 51 " --> pdb=" O LEUBa 35 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYBa 37 " --> pdb=" O LEUBa 49 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N LEUBa 9 " --> pdb=" O ILEBa 80 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N ILEBa 80 " --> pdb=" O LEUBa 9 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N METBa 11 " --> pdb=" O ALABa 78 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ALABa 78 " --> pdb=" O METBa 11 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N GLUBa 13 " --> pdb=" O VALBa 76 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'Ca' and resid 34 through 40 removed outlier: 6.824A pdb=" N LEUCa 49 " --> pdb=" O VALCa 36 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ARGCa 38 " --> pdb=" O THRCa 47 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N THRCa 47 " --> pdb=" O ARGCa 38 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N PHECa 40 " --> pdb=" O TYRCa 45 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N TYRCa 45 " --> pdb=" O PHECa 40 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LEUCa 9 " --> pdb=" O ILECa 80 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N ILECa 80 " --> pdb=" O LEUCa 9 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N METCa 11 " --> pdb=" O ALACa 78 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N ALACa 78 " --> pdb=" O METCa 11 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N GLUCa 13 " --> pdb=" O VALCa 76 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'Ab' and resid 2 through 9 removed outlier: 6.951A pdb=" N VALAb 26 " --> pdb=" O GLUAb 7 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N THRAb 9 " --> pdb=" O LEUAb 24 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N LEUAb 24 " --> pdb=" O THRAb 9 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N ILEAb 73 " --> pdb=" O VALAb 37 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N VALAb 39 " --> pdb=" O ILEAb 73 " (cutoff:3.500A) removed outlier: 8.582A pdb=" N GLYAb 75 " --> pdb=" O VALAb 39 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N LEUAb 51 " --> pdb=" O ILEAb 74 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N ILEAb 76 " --> pdb=" O TRPAb 49 " (cutoff:3.500A) removed outlier: 7.636A pdb=" N TRPAb 49 " --> pdb=" O ILEAb 76 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'Bb' and resid 34 through 40 removed outlier: 6.831A pdb=" N LEUBb 49 " --> pdb=" O VALBb 36 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N ARGBb 38 " --> pdb=" O THRBb 47 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N THRBb 47 " --> pdb=" O ARGBb 38 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N PHEBb 40 " --> pdb=" O TYRBb 45 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N TYRBb 45 " --> pdb=" O PHEBb 40 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N LEUBb 9 " --> pdb=" O ILEBb 80 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ILEBb 80 " --> pdb=" O LEUBb 9 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N METBb 11 " --> pdb=" O ALABb 78 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N ALABb 78 " --> pdb=" O METBb 11 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLUBb 13 " --> pdb=" O VALBb 76 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'Cb' and resid 34 through 40 removed outlier: 5.636A pdb=" N LEUCb 35 " --> pdb=" O ARGCb 51 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N ARGCb 51 " --> pdb=" O LEUCb 35 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLYCb 37 " --> pdb=" O LEUCb 49 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N LEUCb 9 " --> pdb=" O ILECb 80 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N ILECb 80 " --> pdb=" O LEUCb 9 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N METCb 11 " --> pdb=" O ALACb 78 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALACb 78 " --> pdb=" O METCb 11 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLUCb 13 " --> pdb=" O VALCb 76 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'Ac' and resid 2 through 9 removed outlier: 6.948A pdb=" N VALAc 26 " --> pdb=" O GLUAc 7 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N THRAc 9 " --> pdb=" O LEUAc 24 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N LEUAc 24 " --> pdb=" O THRAc 9 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N ILEAc 73 " --> pdb=" O VALAc 37 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N VALAc 39 " --> pdb=" O ILEAc 73 " (cutoff:3.500A) removed outlier: 8.571A pdb=" N GLYAc 75 " --> pdb=" O VALAc 39 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N LEUAc 51 " --> pdb=" O ILEAc 74 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N ILEAc 76 " --> pdb=" O TRPAc 49 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N TRPAc 49 " --> pdb=" O ILEAc 76 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'Bc' and resid 34 through 40 removed outlier: 5.537A pdb=" N LEUBc 35 " --> pdb=" O ARGBc 51 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ARGBc 51 " --> pdb=" O LEUBc 35 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLYBc 37 " --> pdb=" O LEUBc 49 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N LEUBc 9 " --> pdb=" O ILEBc 80 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N ILEBc 80 " --> pdb=" O LEUBc 9 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N METBc 11 " --> pdb=" O ALABc 78 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ALABc 78 " --> pdb=" O METBc 11 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N GLUBc 13 " --> pdb=" O VALBc 76 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'Cc' and resid 34 through 40 removed outlier: 6.818A pdb=" N LEUCc 49 " --> pdb=" O VALCc 36 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N ARGCc 38 " --> pdb=" O THRCc 47 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N THRCc 47 " --> pdb=" O ARGCc 38 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N PHECc 40 " --> pdb=" O TYRCc 45 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N TYRCc 45 " --> pdb=" O PHECc 40 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N LEUCc 9 " --> pdb=" O ILECc 80 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ILECc 80 " --> pdb=" O LEUCc 9 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N METCc 11 " --> pdb=" O ALACc 78 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N ALACc 78 " --> pdb=" O METCc 11 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N GLUCc 13 " --> pdb=" O VALCc 76 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'Ad' and resid 2 through 9 removed outlier: 6.945A pdb=" N VALAd 26 " --> pdb=" O GLUAd 7 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N THRAd 9 " --> pdb=" O LEUAd 24 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N LEUAd 24 " --> pdb=" O THRAd 9 " (cutoff:3.500A) removed outlier: 7.952A pdb=" N ILEAd 73 " --> pdb=" O VALAd 37 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N VALAd 39 " --> pdb=" O ILEAd 73 " (cutoff:3.500A) removed outlier: 8.600A pdb=" N GLYAd 75 " --> pdb=" O VALAd 39 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LEUAd 51 " --> pdb=" O ILEAd 74 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N ILEAd 76 " --> pdb=" O TRPAd 49 " (cutoff:3.500A) removed outlier: 7.698A pdb=" N TRPAd 49 " --> pdb=" O ILEAd 76 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'Bd' and resid 34 through 40 removed outlier: 5.570A pdb=" N LEUBd 35 " --> pdb=" O ARGBd 51 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N ARGBd 51 " --> pdb=" O LEUBd 35 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLYBd 37 " --> pdb=" O LEUBd 49 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N LEUBd 9 " --> pdb=" O ILEBd 80 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ILEBd 80 " --> pdb=" O LEUBd 9 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N METBd 11 " --> pdb=" O ALABd 78 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N ALABd 78 " --> pdb=" O METBd 11 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N GLUBd 13 " --> pdb=" O VALBd 76 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'Cd' and resid 34 through 40 removed outlier: 6.863A pdb=" N LEUCd 49 " --> pdb=" O VALCd 36 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ARGCd 38 " --> pdb=" O THRCd 47 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N THRCd 47 " --> pdb=" O ARGCd 38 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N PHECd 40 " --> pdb=" O TYRCd 45 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N TYRCd 45 " --> pdb=" O PHECd 40 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N LEUCd 9 " --> pdb=" O ILECd 80 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N ILECd 80 " --> pdb=" O LEUCd 9 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N METCd 11 " --> pdb=" O ALACd 78 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ALACd 78 " --> pdb=" O METCd 11 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N GLUCd 13 " --> pdb=" O VALCd 76 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'Ae' and resid 2 through 9 removed outlier: 6.948A pdb=" N VALAe 26 " --> pdb=" O GLUAe 7 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N THRAe 9 " --> pdb=" O LEUAe 24 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N LEUAe 24 " --> pdb=" O THRAe 9 " (cutoff:3.500A) removed outlier: 7.954A pdb=" N ILEAe 73 " --> pdb=" O VALAe 37 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N VALAe 39 " --> pdb=" O ILEAe 73 " (cutoff:3.500A) removed outlier: 8.618A pdb=" N GLYAe 75 " --> pdb=" O VALAe 39 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N LEUAe 51 " --> pdb=" O ILEAe 74 " (cutoff:3.500A) removed outlier: 5.130A pdb=" N ILEAe 76 " --> pdb=" O TRPAe 49 " (cutoff:3.500A) removed outlier: 7.697A pdb=" N TRPAe 49 " --> pdb=" O ILEAe 76 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'Be' and resid 34 through 40 removed outlier: 5.520A pdb=" N LEUBe 35 " --> pdb=" O ARGBe 51 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N ARGBe 51 " --> pdb=" O LEUBe 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLYBe 37 " --> pdb=" O LEUBe 49 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N LEUBe 9 " --> pdb=" O ILEBe 80 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N ILEBe 80 " --> pdb=" O LEUBe 9 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N METBe 11 " --> pdb=" O ALABe 78 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ALABe 78 " --> pdb=" O METBe 11 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N GLUBe 13 " --> pdb=" O VALBe 76 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'Ce' and resid 34 through 40 removed outlier: 6.840A pdb=" N LEUCe 49 " --> pdb=" O VALCe 36 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ARGCe 38 " --> pdb=" O THRCe 47 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N THRCe 47 " --> pdb=" O ARGCe 38 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N PHECe 40 " --> pdb=" O TYRCe 45 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N TYRCe 45 " --> pdb=" O PHECe 40 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N LEUCe 9 " --> pdb=" O ILECe 80 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N ILECe 80 " --> pdb=" O LEUCe 9 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N METCe 11 " --> pdb=" O ALACe 78 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ALACe 78 " --> pdb=" O METCe 11 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N GLUCe 13 " --> pdb=" O VALCe 76 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'Af' and resid 2 through 9 removed outlier: 6.953A pdb=" N VALAf 26 " --> pdb=" O GLUAf 7 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N THRAf 9 " --> pdb=" O LEUAf 24 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N LEUAf 24 " --> pdb=" O THRAf 9 " (cutoff:3.500A) removed outlier: 7.942A pdb=" N ILEAf 73 " --> pdb=" O VALAf 37 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N VALAf 39 " --> pdb=" O ILEAf 73 " (cutoff:3.500A) removed outlier: 8.591A pdb=" N GLYAf 75 " --> pdb=" O VALAf 39 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N LEUAf 51 " --> pdb=" O ILEAf 74 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N ILEAf 76 " --> pdb=" O TRPAf 49 " (cutoff:3.500A) removed outlier: 7.627A pdb=" N TRPAf 49 " --> pdb=" O ILEAf 76 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'Bf' and resid 34 through 40 removed outlier: 5.503A pdb=" N LEUBf 35 " --> pdb=" O ARGBf 51 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N ARGBf 51 " --> pdb=" O LEUBf 35 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLYBf 37 " --> pdb=" O LEUBf 49 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N LEUBf 9 " --> pdb=" O ILEBf 80 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N ILEBf 80 " --> pdb=" O LEUBf 9 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N METBf 11 " --> pdb=" O ALABf 78 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ALABf 78 " --> pdb=" O METBf 11 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N GLUBf 13 " --> pdb=" O VALBf 76 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'Cf' and resid 34 through 40 removed outlier: 6.824A pdb=" N LEUCf 49 " --> pdb=" O VALCf 36 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N ARGCf 38 " --> pdb=" O THRCf 47 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N THRCf 47 " --> pdb=" O ARGCf 38 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N PHECf 40 " --> pdb=" O TYRCf 45 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N TYRCf 45 " --> pdb=" O PHECf 40 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N LEUCf 9 " --> pdb=" O ILECf 80 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ILECf 80 " --> pdb=" O LEUCf 9 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N METCf 11 " --> pdb=" O ALACf 78 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ALACf 78 " --> pdb=" O METCf 11 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N GLUCf 13 " --> pdb=" O VALCf 76 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'Ag' and resid 2 through 9 removed outlier: 6.953A pdb=" N VALAg 26 " --> pdb=" O GLUAg 7 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N THRAg 9 " --> pdb=" O LEUAg 24 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N LEUAg 24 " --> pdb=" O THRAg 9 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N ILEAg 73 " --> pdb=" O VALAg 37 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N VALAg 39 " --> pdb=" O ILEAg 73 " (cutoff:3.500A) removed outlier: 8.644A pdb=" N GLYAg 75 " --> pdb=" O VALAg 39 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LEUAg 51 " --> pdb=" O ILEAg 74 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ILEAg 76 " --> pdb=" O TRPAg 49 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N TRPAg 49 " --> pdb=" O ILEAg 76 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'Bg' and resid 34 through 40 removed outlier: 6.806A pdb=" N LEUBg 49 " --> pdb=" O VALBg 36 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARGBg 38 " --> pdb=" O THRBg 47 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N THRBg 47 " --> pdb=" O ARGBg 38 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHEBg 40 " --> pdb=" O TYRBg 45 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N TYRBg 45 " --> pdb=" O PHEBg 40 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N LEUBg 9 " --> pdb=" O ILEBg 80 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ILEBg 80 " --> pdb=" O LEUBg 9 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N METBg 11 " --> pdb=" O ALABg 78 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ALABg 78 " --> pdb=" O METBg 11 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N GLUBg 13 " --> pdb=" O VALBg 76 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'Cg' and resid 34 through 40 removed outlier: 6.832A pdb=" N LEUCg 49 " --> pdb=" O VALCg 36 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ARGCg 38 " --> pdb=" O THRCg 47 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N THRCg 47 " --> pdb=" O ARGCg 38 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N PHECg 40 " --> pdb=" O TYRCg 45 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N TYRCg 45 " --> pdb=" O PHECg 40 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N LEUCg 9 " --> pdb=" O ILECg 80 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N ILECg 80 " --> pdb=" O LEUCg 9 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N METCg 11 " --> pdb=" O ALACg 78 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ALACg 78 " --> pdb=" O METCg 11 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N GLUCg 13 " --> pdb=" O VALCg 76 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'Ah' and resid 2 through 9 removed outlier: 6.949A pdb=" N VALAh 26 " --> pdb=" O GLUAh 7 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N THRAh 9 " --> pdb=" O LEUAh 24 " (cutoff:3.500A) removed outlier: 7.803A pdb=" N LEUAh 24 " --> pdb=" O THRAh 9 " (cutoff:3.500A) removed outlier: 7.945A pdb=" N ILEAh 73 " --> pdb=" O VALAh 37 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N VALAh 39 " --> pdb=" O ILEAh 73 " (cutoff:3.500A) removed outlier: 8.600A pdb=" N GLYAh 75 " --> pdb=" O VALAh 39 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N LEUAh 51 " --> pdb=" O ILEAh 74 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N ILEAh 76 " --> pdb=" O TRPAh 49 " (cutoff:3.500A) removed outlier: 7.714A pdb=" N TRPAh 49 " --> pdb=" O ILEAh 76 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'Bh' and resid 34 through 40 removed outlier: 5.563A pdb=" N LEUBh 35 " --> pdb=" O ARGBh 51 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N ARGBh 51 " --> pdb=" O LEUBh 35 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLYBh 37 " --> pdb=" O LEUBh 49 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N LEUBh 9 " --> pdb=" O ILEBh 80 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N ILEBh 80 " --> pdb=" O LEUBh 9 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N METBh 11 " --> pdb=" O ALABh 78 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N ALABh 78 " --> pdb=" O METBh 11 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N GLUBh 13 " --> pdb=" O VALBh 76 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'Ch' and resid 34 through 40 removed outlier: 6.867A pdb=" N LEUCh 49 " --> pdb=" O VALCh 36 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ARGCh 38 " --> pdb=" O THRCh 47 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N THRCh 47 " --> pdb=" O ARGCh 38 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHECh 40 " --> pdb=" O TYRCh 45 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N TYRCh 45 " --> pdb=" O PHECh 40 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N LEUCh 9 " --> pdb=" O ILECh 80 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N ILECh 80 " --> pdb=" O LEUCh 9 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N METCh 11 " --> pdb=" O ALACh 78 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ALACh 78 " --> pdb=" O METCh 11 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N GLUCh 13 " --> pdb=" O VALCh 76 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'Ai' and resid 2 through 9 removed outlier: 5.024A pdb=" N VALAi 6 " --> pdb=" O TRPAi 28 " (cutoff:3.500A) removed outlier: 5.838A pdb=" N TRPAi 28 " --> pdb=" O VALAi 6 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LYSAi 8 " --> pdb=" O VALAi 26 " (cutoff:3.500A) removed outlier: 7.930A pdb=" N ILEAi 73 " --> pdb=" O VALAi 37 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N VALAi 39 " --> pdb=" O ILEAi 73 " (cutoff:3.500A) removed outlier: 8.575A pdb=" N GLYAi 75 " --> pdb=" O VALAi 39 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N LEUAi 51 " --> pdb=" O ILEAi 74 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N ILEAi 76 " --> pdb=" O TRPAi 49 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N TRPAi 49 " --> pdb=" O ILEAi 76 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'Bi' and resid 34 through 40 removed outlier: 5.568A pdb=" N LEUBi 35 " --> pdb=" O ARGBi 51 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N ARGBi 51 " --> pdb=" O LEUBi 35 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLYBi 37 " --> pdb=" O LEUBi 49 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N LEUBi 9 " --> pdb=" O ILEBi 80 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N ILEBi 80 " --> pdb=" O LEUBi 9 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N METBi 11 " --> pdb=" O ALABi 78 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ALABi 78 " --> pdb=" O METBi 11 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N GLUBi 13 " --> pdb=" O VALBi 76 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'Ci' and resid 34 through 40 removed outlier: 6.821A pdb=" N LEUCi 49 " --> pdb=" O VALCi 36 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ARGCi 38 " --> pdb=" O THRCi 47 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N THRCi 47 " --> pdb=" O ARGCi 38 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N PHECi 40 " --> pdb=" O TYRCi 45 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N TYRCi 45 " --> pdb=" O PHECi 40 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N LEUCi 9 " --> pdb=" O ILECi 80 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ILECi 80 " --> pdb=" O LEUCi 9 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N METCi 11 " --> pdb=" O ALACi 78 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ALACi 78 " --> pdb=" O METCi 11 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N GLUCi 13 " --> pdb=" O VALCi 76 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'Aj' and resid 2 through 9 removed outlier: 6.935A pdb=" N VALAj 26 " --> pdb=" O GLUAj 7 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N THRAj 9 " --> pdb=" O LEUAj 24 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N LEUAj 24 " --> pdb=" O THRAj 9 " (cutoff:3.500A) removed outlier: 7.906A pdb=" N ILEAj 73 " --> pdb=" O VALAj 37 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VALAj 39 " --> pdb=" O ILEAj 73 " (cutoff:3.500A) removed outlier: 8.615A pdb=" N GLYAj 75 " --> pdb=" O VALAj 39 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N LEUAj 51 " --> pdb=" O ILEAj 74 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ILEAj 76 " --> pdb=" O TRPAj 49 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N TRPAj 49 " --> pdb=" O ILEAj 76 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'Bj' and resid 34 through 40 removed outlier: 6.829A pdb=" N LEUBj 49 " --> pdb=" O VALBj 36 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ARGBj 38 " --> pdb=" O THRBj 47 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRBj 47 " --> pdb=" O ARGBj 38 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N PHEBj 40 " --> pdb=" O TYRBj 45 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N TYRBj 45 " --> pdb=" O PHEBj 40 " (cutoff:3.500A) removed outlier: 6.915A pdb=" N LEUBj 9 " --> pdb=" O ILEBj 80 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N ILEBj 80 " --> pdb=" O LEUBj 9 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N METBj 11 " --> pdb=" O ALABj 78 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N ALABj 78 " --> pdb=" O METBj 11 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N GLUBj 13 " --> pdb=" O VALBj 76 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'Cj' and resid 34 through 40 removed outlier: 5.645A pdb=" N LEUCj 35 " --> pdb=" O ARGCj 51 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ARGCj 51 " --> pdb=" O LEUCj 35 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLYCj 37 " --> pdb=" O LEUCj 49 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N LEUCj 9 " --> pdb=" O ILECj 80 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ILECj 80 " --> pdb=" O LEUCj 9 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N METCj 11 " --> pdb=" O ALACj 78 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALACj 78 " --> pdb=" O METCj 11 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N GLUCj 13 " --> pdb=" O VALCj 76 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'Ak' and resid 2 through 9 removed outlier: 6.977A pdb=" N VALAk 26 " --> pdb=" O GLUAk 7 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N THRAk 9 " --> pdb=" O LEUAk 24 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N LEUAk 24 " --> pdb=" O THRAk 9 " (cutoff:3.500A) removed outlier: 7.903A pdb=" N ILEAk 73 " --> pdb=" O VALAk 37 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N VALAk 39 " --> pdb=" O ILEAk 73 " (cutoff:3.500A) removed outlier: 8.554A pdb=" N GLYAk 75 " --> pdb=" O VALAk 39 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N LEUAk 51 " --> pdb=" O ILEAk 74 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N ILEAk 76 " --> pdb=" O TRPAk 49 " (cutoff:3.500A) removed outlier: 7.635A pdb=" N TRPAk 49 " --> pdb=" O ILEAk 76 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'Bk' and resid 34 through 40 removed outlier: 5.514A pdb=" N LEUBk 35 " --> pdb=" O ARGBk 51 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ARGBk 51 " --> pdb=" O LEUBk 35 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLYBk 37 " --> pdb=" O LEUBk 49 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N LEUBk 9 " --> pdb=" O ILEBk 80 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N ILEBk 80 " --> pdb=" O LEUBk 9 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N METBk 11 " --> pdb=" O ALABk 78 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ALABk 78 " --> pdb=" O METBk 11 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N GLUBk 13 " --> pdb=" O VALBk 76 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'Ck' and resid 34 through 40 removed outlier: 6.828A pdb=" N LEUCk 49 " --> pdb=" O VALCk 36 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ARGCk 38 " --> pdb=" O THRCk 47 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N THRCk 47 " --> pdb=" O ARGCk 38 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N PHECk 40 " --> pdb=" O TYRCk 45 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N TYRCk 45 " --> pdb=" O PHECk 40 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N LEUCk 9 " --> pdb=" O ILECk 80 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N ILECk 80 " --> pdb=" O LEUCk 9 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N METCk 11 " --> pdb=" O ALACk 78 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ALACk 78 " --> pdb=" O METCk 11 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N GLUCk 13 " --> pdb=" O VALCk 76 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'Al' and resid 2 through 9 removed outlier: 6.937A pdb=" N VALAl 26 " --> pdb=" O GLUAl 7 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N THRAl 9 " --> pdb=" O LEUAl 24 " (cutoff:3.500A) removed outlier: 7.816A pdb=" N LEUAl 24 " --> pdb=" O THRAl 9 " (cutoff:3.500A) removed outlier: 7.933A pdb=" N ILEAl 73 " --> pdb=" O VALAl 37 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N VALAl 39 " --> pdb=" O ILEAl 73 " (cutoff:3.500A) removed outlier: 8.546A pdb=" N GLYAl 75 " --> pdb=" O VALAl 39 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N LEUAl 51 " --> pdb=" O ILEAl 74 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N ILEAl 76 " --> pdb=" O TRPAl 49 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N TRPAl 49 " --> pdb=" O ILEAl 76 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'Bl' and resid 34 through 40 removed outlier: 5.555A pdb=" N LEUBl 35 " --> pdb=" O ARGBl 51 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ARGBl 51 " --> pdb=" O LEUBl 35 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLYBl 37 " --> pdb=" O LEUBl 49 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N LEUBl 9 " --> pdb=" O ILEBl 80 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N ILEBl 80 " --> pdb=" O LEUBl 9 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N METBl 11 " --> pdb=" O ALABl 78 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ALABl 78 " --> pdb=" O METBl 11 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N GLUBl 13 " --> pdb=" O VALBl 76 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'Cl' and resid 34 through 40 removed outlier: 6.865A pdb=" N LEUCl 49 " --> pdb=" O VALCl 36 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ARGCl 38 " --> pdb=" O THRCl 47 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N THRCl 47 " --> pdb=" O ARGCl 38 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N PHECl 40 " --> pdb=" O TYRCl 45 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N TYRCl 45 " --> pdb=" O PHECl 40 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N LEUCl 9 " --> pdb=" O ILECl 80 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N ILECl 80 " --> pdb=" O LEUCl 9 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N METCl 11 " --> pdb=" O ALACl 78 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ALACl 78 " --> pdb=" O METCl 11 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N GLUCl 13 " --> pdb=" O VALCl 76 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'Am' and resid 2 through 9 removed outlier: 6.945A pdb=" N VALAm 26 " --> pdb=" O GLUAm 7 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N THRAm 9 " --> pdb=" O LEUAm 24 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N LEUAm 24 " --> pdb=" O THRAm 9 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N ILEAm 73 " --> pdb=" O VALAm 37 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N VALAm 39 " --> pdb=" O ILEAm 73 " (cutoff:3.500A) removed outlier: 8.622A pdb=" N GLYAm 75 " --> pdb=" O VALAm 39 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N LEUAm 51 " --> pdb=" O ILEAm 74 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N ILEAm 76 " --> pdb=" O TRPAm 49 " (cutoff:3.500A) removed outlier: 7.706A pdb=" N TRPAm 49 " --> pdb=" O ILEAm 76 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'Bm' and resid 34 through 40 removed outlier: 5.489A pdb=" N LEUBm 35 " --> pdb=" O ARGBm 51 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N ARGBm 51 " --> pdb=" O LEUBm 35 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLYBm 37 " --> pdb=" O LEUBm 49 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N LEUBm 9 " --> pdb=" O ILEBm 80 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N ILEBm 80 " --> pdb=" O LEUBm 9 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N METBm 11 " --> pdb=" O ALABm 78 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ALABm 78 " --> pdb=" O METBm 11 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLUBm 13 " --> pdb=" O VALBm 76 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'Cm' and resid 34 through 40 removed outlier: 6.839A pdb=" N LEUCm 49 " --> pdb=" O VALCm 36 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ARGCm 38 " --> pdb=" O THRCm 47 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N THRCm 47 " --> pdb=" O ARGCm 38 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N PHECm 40 " --> pdb=" O TYRCm 45 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N TYRCm 45 " --> pdb=" O PHECm 40 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N LEUCm 9 " --> pdb=" O ILECm 80 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ILECm 80 " --> pdb=" O LEUCm 9 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N METCm 11 " --> pdb=" O ALACm 78 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N ALACm 78 " --> pdb=" O METCm 11 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N GLUCm 13 " --> pdb=" O VALCm 76 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'An' and resid 2 through 9 removed outlier: 6.954A pdb=" N VALAn 26 " --> pdb=" O GLUAn 7 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N THRAn 9 " --> pdb=" O LEUAn 24 " (cutoff:3.500A) removed outlier: 7.832A pdb=" N LEUAn 24 " --> pdb=" O THRAn 9 " (cutoff:3.500A) removed outlier: 7.901A pdb=" N ILEAn 73 " --> pdb=" O VALAn 37 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N VALAn 39 " --> pdb=" O ILEAn 73 " (cutoff:3.500A) removed outlier: 8.595A pdb=" N GLYAn 75 " --> pdb=" O VALAn 39 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N LEUAn 51 " --> pdb=" O ILEAn 74 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ILEAn 76 " --> pdb=" O TRPAn 49 " (cutoff:3.500A) removed outlier: 7.641A pdb=" N TRPAn 49 " --> pdb=" O ILEAn 76 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'Bn' and resid 34 through 40 removed outlier: 6.813A pdb=" N LEUBn 49 " --> pdb=" O VALBn 36 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ARGBn 38 " --> pdb=" O THRBn 47 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N THRBn 47 " --> pdb=" O ARGBn 38 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N PHEBn 40 " --> pdb=" O TYRBn 45 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N TYRBn 45 " --> pdb=" O PHEBn 40 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N LEUBn 9 " --> pdb=" O ILEBn 80 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N ILEBn 80 " --> pdb=" O LEUBn 9 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N METBn 11 " --> pdb=" O ALABn 78 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N ALABn 78 " --> pdb=" O METBn 11 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N GLUBn 13 " --> pdb=" O VALBn 76 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'Cn' and resid 34 through 40 removed outlier: 5.646A pdb=" N LEUCn 35 " --> pdb=" O ARGCn 51 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N ARGCn 51 " --> pdb=" O LEUCn 35 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLYCn 37 " --> pdb=" O LEUCn 49 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N LEUCn 9 " --> pdb=" O ILECn 80 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ILECn 80 " --> pdb=" O LEUCn 9 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N METCn 11 " --> pdb=" O ALACn 78 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ALACn 78 " --> pdb=" O METCn 11 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N GLUCn 13 " --> pdb=" O VALCn 76 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'Ao' and resid 2 through 9 removed outlier: 6.926A pdb=" N VALAo 26 " --> pdb=" O GLUAo 7 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N THRAo 9 " --> pdb=" O LEUAo 24 " (cutoff:3.500A) removed outlier: 7.836A pdb=" N LEUAo 24 " --> pdb=" O THRAo 9 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N ILEAo 73 " --> pdb=" O VALAo 37 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N VALAo 39 " --> pdb=" O ILEAo 73 " (cutoff:3.500A) removed outlier: 8.563A pdb=" N GLYAo 75 " --> pdb=" O VALAo 39 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N LEUAo 51 " --> pdb=" O ILEAo 74 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N ILEAo 76 " --> pdb=" O TRPAo 49 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N TRPAo 49 " --> pdb=" O ILEAo 76 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'Bo' and resid 34 through 40 removed outlier: 5.548A pdb=" N LEUBo 35 " --> pdb=" O ARGBo 51 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N ARGBo 51 " --> pdb=" O LEUBo 35 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLYBo 37 " --> pdb=" O LEUBo 49 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N LEUBo 9 " --> pdb=" O ILEBo 80 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N ILEBo 80 " --> pdb=" O LEUBo 9 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N METBo 11 " --> pdb=" O ALABo 78 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ALABo 78 " --> pdb=" O METBo 11 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N GLUBo 13 " --> pdb=" O VALBo 76 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'Co' and resid 34 through 40 removed outlier: 5.655A pdb=" N LEUCo 35 " --> pdb=" O ARGCo 51 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N ARGCo 51 " --> pdb=" O LEUCo 35 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLYCo 37 " --> pdb=" O LEUCo 49 " (cutoff:3.500A) removed outlier: 6.953A pdb=" N LEUCo 9 " --> pdb=" O ILECo 80 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N ILECo 80 " --> pdb=" O LEUCo 9 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N METCo 11 " --> pdb=" O ALACo 78 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ALACo 78 " --> pdb=" O METCo 11 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N GLUCo 13 " --> pdb=" O VALCo 76 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'Ap' and resid 2 through 9 removed outlier: 6.970A pdb=" N VALAp 26 " --> pdb=" O GLUAp 7 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N THRAp 9 " --> pdb=" O LEUAp 24 " (cutoff:3.500A) removed outlier: 7.852A pdb=" N LEUAp 24 " --> pdb=" O THRAp 9 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N ILEAp 73 " --> pdb=" O VALAp 37 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N VALAp 39 " --> pdb=" O ILEAp 73 " (cutoff:3.500A) removed outlier: 8.562A pdb=" N GLYAp 75 " --> pdb=" O VALAp 39 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N LEUAp 51 " --> pdb=" O ILEAp 74 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N ILEAp 76 " --> pdb=" O TRPAp 49 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N TRPAp 49 " --> pdb=" O ILEAp 76 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'Bp' and resid 34 through 40 removed outlier: 5.527A pdb=" N LEUBp 35 " --> pdb=" O ARGBp 51 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ARGBp 51 " --> pdb=" O LEUBp 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLYBp 37 " --> pdb=" O LEUBp 49 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N LEUBp 9 " --> pdb=" O ILEBp 80 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ILEBp 80 " --> pdb=" O LEUBp 9 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N METBp 11 " --> pdb=" O ALABp 78 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ALABp 78 " --> pdb=" O METBp 11 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N GLUBp 13 " --> pdb=" O VALBp 76 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'Cp' and resid 34 through 40 removed outlier: 6.824A pdb=" N LEUCp 49 " --> pdb=" O VALCp 36 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ARGCp 38 " --> pdb=" O THRCp 47 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N THRCp 47 " --> pdb=" O ARGCp 38 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N PHECp 40 " --> pdb=" O TYRCp 45 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N TYRCp 45 " --> pdb=" O PHECp 40 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N LEUCp 9 " --> pdb=" O ILECp 80 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ILECp 80 " --> pdb=" O LEUCp 9 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N METCp 11 " --> pdb=" O ALACp 78 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ALACp 78 " --> pdb=" O METCp 11 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N GLUCp 13 " --> pdb=" O VALCp 76 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'Aq' and resid 2 through 9 removed outlier: 6.944A pdb=" N VALAq 26 " --> pdb=" O GLUAq 7 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N THRAq 9 " --> pdb=" O LEUAq 24 " (cutoff:3.500A) removed outlier: 7.811A pdb=" N LEUAq 24 " --> pdb=" O THRAq 9 " (cutoff:3.500A) removed outlier: 7.930A pdb=" N ILEAq 73 " --> pdb=" O VALAq 37 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N VALAq 39 " --> pdb=" O ILEAq 73 " (cutoff:3.500A) removed outlier: 8.552A pdb=" N GLYAq 75 " --> pdb=" O VALAq 39 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N LEUAq 51 " --> pdb=" O ILEAq 74 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N ILEAq 76 " --> pdb=" O TRPAq 49 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N TRPAq 49 " --> pdb=" O ILEAq 76 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'Bq' and resid 34 through 40 removed outlier: 5.553A pdb=" N LEUBq 35 " --> pdb=" O ARGBq 51 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N ARGBq 51 " --> pdb=" O LEUBq 35 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LEUBq 9 " --> pdb=" O ILEBq 80 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N ILEBq 80 " --> pdb=" O LEUBq 9 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N METBq 11 " --> pdb=" O ALABq 78 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ALABq 78 " --> pdb=" O METBq 11 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N GLUBq 13 " --> pdb=" O VALBq 76 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'Cq' and resid 34 through 40 removed outlier: 6.864A pdb=" N LEUCq 49 " --> pdb=" O VALCq 36 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ARGCq 38 " --> pdb=" O THRCq 47 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N THRCq 47 " --> pdb=" O ARGCq 38 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N PHECq 40 " --> pdb=" O TYRCq 45 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N TYRCq 45 " --> pdb=" O PHECq 40 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N LEUCq 9 " --> pdb=" O ILECq 80 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N ILECq 80 " --> pdb=" O LEUCq 9 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N METCq 11 " --> pdb=" O ALACq 78 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ALACq 78 " --> pdb=" O METCq 11 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N GLUCq 13 " --> pdb=" O VALCq 76 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'Ar' and resid 2 through 9 removed outlier: 6.949A pdb=" N VALAr 26 " --> pdb=" O GLUAr 7 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N THRAr 9 " --> pdb=" O LEUAr 24 " (cutoff:3.500A) removed outlier: 7.824A pdb=" N LEUAr 24 " --> pdb=" O THRAr 9 " (cutoff:3.500A) removed outlier: 7.928A pdb=" N ILEAr 73 " --> pdb=" O VALAr 37 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N VALAr 39 " --> pdb=" O ILEAr 73 " (cutoff:3.500A) removed outlier: 8.573A pdb=" N GLYAr 75 " --> pdb=" O VALAr 39 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N LEUAr 51 " --> pdb=" O ILEAr 74 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N ILEAr 76 " --> pdb=" O TRPAr 49 " (cutoff:3.500A) removed outlier: 7.676A pdb=" N TRPAr 49 " --> pdb=" O ILEAr 76 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'Br' and resid 34 through 40 removed outlier: 5.564A pdb=" N LEUBr 35 " --> pdb=" O ARGBr 51 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N ARGBr 51 " --> pdb=" O LEUBr 35 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLYBr 37 " --> pdb=" O LEUBr 49 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N LEUBr 9 " --> pdb=" O ILEBr 80 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N ILEBr 80 " --> pdb=" O LEUBr 9 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N METBr 11 " --> pdb=" O ALABr 78 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ALABr 78 " --> pdb=" O METBr 11 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N GLUBr 13 " --> pdb=" O VALBr 76 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'Cr' and resid 34 through 40 removed outlier: 6.814A pdb=" N LEUCr 49 " --> pdb=" O VALCr 36 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ARGCr 38 " --> pdb=" O THRCr 47 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRCr 47 " --> pdb=" O ARGCr 38 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N PHECr 40 " --> pdb=" O TYRCr 45 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N TYRCr 45 " --> pdb=" O PHECr 40 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N LEUCr 9 " --> pdb=" O ILECr 80 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N ILECr 80 " --> pdb=" O LEUCr 9 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N METCr 11 " --> pdb=" O ALACr 78 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ALACr 78 " --> pdb=" O METCr 11 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N GLUCr 13 " --> pdb=" O VALCr 76 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'As' and resid 2 through 9 removed outlier: 6.947A pdb=" N VALAs 26 " --> pdb=" O GLUAs 7 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N THRAs 9 " --> pdb=" O LEUAs 24 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N LEUAs 24 " --> pdb=" O THRAs 9 " (cutoff:3.500A) removed outlier: 7.963A pdb=" N ILEAs 73 " --> pdb=" O VALAs 37 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N VALAs 39 " --> pdb=" O ILEAs 73 " (cutoff:3.500A) removed outlier: 8.630A pdb=" N GLYAs 75 " --> pdb=" O VALAs 39 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N LEUAs 51 " --> pdb=" O ILEAs 74 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ILEAs 76 " --> pdb=" O TRPAs 49 " (cutoff:3.500A) removed outlier: 7.663A pdb=" N TRPAs 49 " --> pdb=" O ILEAs 76 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'Bs' and resid 34 through 40 removed outlier: 5.510A pdb=" N LEUBs 35 " --> pdb=" O ARGBs 51 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N ARGBs 51 " --> pdb=" O LEUBs 35 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLYBs 37 " --> pdb=" O LEUBs 49 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N LEUBs 9 " --> pdb=" O ILEBs 80 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N ILEBs 80 " --> pdb=" O LEUBs 9 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N METBs 11 " --> pdb=" O ALABs 78 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ALABs 78 " --> pdb=" O METBs 11 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLUBs 13 " --> pdb=" O VALBs 76 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'Cs' and resid 34 through 40 removed outlier: 6.840A pdb=" N LEUCs 49 " --> pdb=" O VALCs 36 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ARGCs 38 " --> pdb=" O THRCs 47 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N THRCs 47 " --> pdb=" O ARGCs 38 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N PHECs 40 " --> pdb=" O TYRCs 45 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N TYRCs 45 " --> pdb=" O PHECs 40 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N LEUCs 9 " --> pdb=" O ILECs 80 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ILECs 80 " --> pdb=" O LEUCs 9 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N METCs 11 " --> pdb=" O ALACs 78 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ALACs 78 " --> pdb=" O METCs 11 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N GLUCs 13 " --> pdb=" O VALCs 76 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'At' and resid 2 through 9 removed outlier: 6.954A pdb=" N VALAt 26 " --> pdb=" O GLUAt 7 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N THRAt 9 " --> pdb=" O LEUAt 24 " (cutoff:3.500A) removed outlier: 7.820A pdb=" N LEUAt 24 " --> pdb=" O THRAt 9 " (cutoff:3.500A) removed outlier: 7.913A pdb=" N ILEAt 73 " --> pdb=" O VALAt 37 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N VALAt 39 " --> pdb=" O ILEAt 73 " (cutoff:3.500A) removed outlier: 8.634A pdb=" N GLYAt 75 " --> pdb=" O VALAt 39 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N LEUAt 51 " --> pdb=" O ILEAt 74 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ILEAt 76 " --> pdb=" O TRPAt 49 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N TRPAt 49 " --> pdb=" O ILEAt 76 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'Bt' and resid 34 through 40 removed outlier: 5.507A pdb=" N LEUBt 35 " --> pdb=" O ARGBt 51 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ARGBt 51 " --> pdb=" O LEUBt 35 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYBt 37 " --> pdb=" O LEUBt 49 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N LEUBt 9 " --> pdb=" O ILEBt 80 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N ILEBt 80 " --> pdb=" O LEUBt 9 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N METBt 11 " --> pdb=" O ALABt 78 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N ALABt 78 " --> pdb=" O METBt 11 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N GLUBt 13 " --> pdb=" O VALBt 76 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'Ct' and resid 34 through 40 removed outlier: 5.635A pdb=" N LEUCt 35 " --> pdb=" O ARGCt 51 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N ARGCt 51 " --> pdb=" O LEUCt 35 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLYCt 37 " --> pdb=" O LEUCt 49 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N LEUCt 9 " --> pdb=" O ILECt 80 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N ILECt 80 " --> pdb=" O LEUCt 9 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N METCt 11 " --> pdb=" O ALACt 78 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N ALACt 78 " --> pdb=" O METCt 11 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N GLUCt 13 " --> pdb=" O VALCt 76 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'Av' and resid 2 through 9 removed outlier: 6.969A pdb=" N VALAv 26 " --> pdb=" O GLUAv 7 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N THRAv 9 " --> pdb=" O LEUAv 24 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N LEUAv 24 " --> pdb=" O THRAv 9 " (cutoff:3.500A) removed outlier: 7.936A pdb=" N ILEAv 73 " --> pdb=" O VALAv 37 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N VALAv 39 " --> pdb=" O ILEAv 73 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N GLYAv 75 " --> pdb=" O VALAv 39 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N LEUAv 51 " --> pdb=" O ILEAv 74 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ILEAv 76 " --> pdb=" O TRPAv 49 " (cutoff:3.500A) removed outlier: 7.645A pdb=" N TRPAv 49 " --> pdb=" O ILEAv 76 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'Bv' and resid 34 through 40 removed outlier: 5.516A pdb=" N LEUBv 35 " --> pdb=" O ARGBv 51 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ARGBv 51 " --> pdb=" O LEUBv 35 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLYBv 37 " --> pdb=" O LEUBv 49 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N LEUBv 9 " --> pdb=" O ILEBv 80 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N ILEBv 80 " --> pdb=" O LEUBv 9 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N METBv 11 " --> pdb=" O ALABv 78 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ALABv 78 " --> pdb=" O METBv 11 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N GLUBv 13 " --> pdb=" O VALBv 76 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'Cv' and resid 34 through 40 removed outlier: 6.821A pdb=" N LEUCv 49 " --> pdb=" O VALCv 36 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ARGCv 38 " --> pdb=" O THRCv 47 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N THRCv 47 " --> pdb=" O ARGCv 38 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N PHECv 40 " --> pdb=" O TYRCv 45 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N TYRCv 45 " --> pdb=" O PHECv 40 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N LEUCv 9 " --> pdb=" O ILECv 80 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N ILECv 80 " --> pdb=" O LEUCv 9 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N METCv 11 " --> pdb=" O ALACv 78 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N ALACv 78 " --> pdb=" O METCv 11 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N GLUCv 13 " --> pdb=" O VALCv 76 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'Aw' and resid 2 through 9 removed outlier: 6.952A pdb=" N VALAw 26 " --> pdb=" O GLUAw 7 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N THRAw 9 " --> pdb=" O LEUAw 24 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N LEUAw 24 " --> pdb=" O THRAw 9 " (cutoff:3.500A) removed outlier: 7.910A pdb=" N ILEAw 73 " --> pdb=" O VALAw 37 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N VALAw 39 " --> pdb=" O ILEAw 73 " (cutoff:3.500A) removed outlier: 8.573A pdb=" N GLYAw 75 " --> pdb=" O VALAw 39 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N LEUAw 51 " --> pdb=" O ILEAw 74 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N ILEAw 76 " --> pdb=" O TRPAw 49 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N TRPAw 49 " --> pdb=" O ILEAw 76 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'Bw' and resid 34 through 40 removed outlier: 5.550A pdb=" N LEUBw 35 " --> pdb=" O ARGBw 51 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N ARGBw 51 " --> pdb=" O LEUBw 35 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLYBw 37 " --> pdb=" O LEUBw 49 " (cutoff:3.500A) removed outlier: 6.946A pdb=" N LEUBw 9 " --> pdb=" O ILEBw 80 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N ILEBw 80 " --> pdb=" O LEUBw 9 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N METBw 11 " --> pdb=" O ALABw 78 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ALABw 78 " --> pdb=" O METBw 11 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N GLUBw 13 " --> pdb=" O VALBw 76 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'Cw' and resid 34 through 40 removed outlier: 6.807A pdb=" N LEUCw 49 " --> pdb=" O VALCw 36 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ARGCw 38 " --> pdb=" O THRCw 47 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N THRCw 47 " --> pdb=" O ARGCw 38 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N PHECw 40 " --> pdb=" O TYRCw 45 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N TYRCw 45 " --> pdb=" O PHECw 40 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N LEUCw 9 " --> pdb=" O ILECw 80 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N ILECw 80 " --> pdb=" O LEUCw 9 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N METCw 11 " --> pdb=" O ALACw 78 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ALACw 78 " --> pdb=" O METCw 11 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N GLUCw 13 " --> pdb=" O VALCw 76 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'Ax' and resid 2 through 9 removed outlier: 6.940A pdb=" N VALAx 26 " --> pdb=" O GLUAx 7 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N THRAx 9 " --> pdb=" O LEUAx 24 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N LEUAx 24 " --> pdb=" O THRAx 9 " (cutoff:3.500A) removed outlier: 7.929A pdb=" N ILEAx 73 " --> pdb=" O VALAx 37 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VALAx 39 " --> pdb=" O ILEAx 73 " (cutoff:3.500A) removed outlier: 8.553A pdb=" N GLYAx 75 " --> pdb=" O VALAx 39 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N LEUAx 51 " --> pdb=" O ILEAx 74 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ILEAx 76 " --> pdb=" O TRPAx 49 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N TRPAx 49 " --> pdb=" O ILEAx 76 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'Bx' and resid 34 through 40 removed outlier: 5.555A pdb=" N LEUBx 35 " --> pdb=" O ARGBx 51 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N ARGBx 51 " --> pdb=" O LEUBx 35 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLYBx 37 " --> pdb=" O LEUBx 49 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEUBx 9 " --> pdb=" O ILEBx 80 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ILEBx 80 " --> pdb=" O LEUBx 9 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N METBx 11 " --> pdb=" O ALABx 78 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ALABx 78 " --> pdb=" O METBx 11 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N GLUBx 13 " --> pdb=" O VALBx 76 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'Cx' and resid 34 through 40 removed outlier: 6.860A pdb=" N LEUCx 49 " --> pdb=" O VALCx 36 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ARGCx 38 " --> pdb=" O THRCx 47 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N THRCx 47 " --> pdb=" O ARGCx 38 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N PHECx 40 " --> pdb=" O TYRCx 45 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N TYRCx 45 " --> pdb=" O PHECx 40 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N LEUCx 9 " --> pdb=" O ILECx 80 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N ILECx 80 " --> pdb=" O LEUCx 9 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N METCx 11 " --> pdb=" O ALACx 78 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALACx 78 " --> pdb=" O METCx 11 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N GLUCx 13 " --> pdb=" O VALCx 76 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'Ay' and resid 2 through 9 removed outlier: 6.951A pdb=" N VALAy 26 " --> pdb=" O GLUAy 7 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N THRAy 9 " --> pdb=" O LEUAy 24 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N LEUAy 24 " --> pdb=" O THRAy 9 " (cutoff:3.500A) removed outlier: 7.942A pdb=" N ILEAy 73 " --> pdb=" O VALAy 37 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N VALAy 39 " --> pdb=" O ILEAy 73 " (cutoff:3.500A) removed outlier: 8.637A pdb=" N GLYAy 75 " --> pdb=" O VALAy 39 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N LEUAy 51 " --> pdb=" O ILEAy 74 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N ILEAy 76 " --> pdb=" O TRPAy 49 " (cutoff:3.500A) removed outlier: 7.626A pdb=" N TRPAy 49 " --> pdb=" O ILEAy 76 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'By' and resid 34 through 40 removed outlier: 6.816A pdb=" N LEUBy 49 " --> pdb=" O VALBy 36 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ARGBy 38 " --> pdb=" O THRBy 47 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THRBy 47 " --> pdb=" O ARGBy 38 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N PHEBy 40 " --> pdb=" O TYRBy 45 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N TYRBy 45 " --> pdb=" O PHEBy 40 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N LEUBy 9 " --> pdb=" O ILEBy 80 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N ILEBy 80 " --> pdb=" O LEUBy 9 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N METBy 11 " --> pdb=" O ALABy 78 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ALABy 78 " --> pdb=" O METBy 11 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N GLUBy 13 " --> pdb=" O VALBy 76 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'Cy' and resid 34 through 40 removed outlier: 5.612A pdb=" N LEUCy 35 " --> pdb=" O ARGCy 51 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N ARGCy 51 " --> pdb=" O LEUCy 35 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLYCy 37 " --> pdb=" O LEUCy 49 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N LEUCy 9 " --> pdb=" O ILECy 80 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N ILECy 80 " --> pdb=" O LEUCy 9 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N METCy 11 " --> pdb=" O ALACy 78 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ALACy 78 " --> pdb=" O METCy 11 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N GLUCy 13 " --> pdb=" O VALCy 76 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'Az' and resid 2 through 9 removed outlier: 6.947A pdb=" N VALAz 26 " --> pdb=" O GLUAz 7 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N THRAz 9 " --> pdb=" O LEUAz 24 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N LEUAz 24 " --> pdb=" O THRAz 9 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N ILEAz 73 " --> pdb=" O VALAz 37 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N VALAz 39 " --> pdb=" O ILEAz 73 " (cutoff:3.500A) removed outlier: 8.637A pdb=" N GLYAz 75 " --> pdb=" O VALAz 39 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N LEUAz 51 " --> pdb=" O ILEAz 74 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N ILEAz 76 " --> pdb=" O TRPAz 49 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N TRPAz 49 " --> pdb=" O ILEAz 76 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'Bz' and resid 34 through 40 removed outlier: 5.479A pdb=" N LEUBz 35 " --> pdb=" O ARGBz 51 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N ARGBz 51 " --> pdb=" O LEUBz 35 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLYBz 37 " --> pdb=" O LEUBz 49 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N LEUBz 9 " --> pdb=" O ILEBz 80 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ILEBz 80 " --> pdb=" O LEUBz 9 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N METBz 11 " --> pdb=" O ALABz 78 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ALABz 78 " --> pdb=" O METBz 11 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N GLUBz 13 " --> pdb=" O VALBz 76 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'Cz' and resid 34 through 40 removed outlier: 6.811A pdb=" N LEUCz 49 " --> pdb=" O VALCz 36 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ARGCz 38 " --> pdb=" O THRCz 47 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N THRCz 47 " --> pdb=" O ARGCz 38 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N PHECz 40 " --> pdb=" O TYRCz 45 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N TYRCz 45 " --> pdb=" O PHECz 40 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N LEUCz 9 " --> pdb=" O ILECz 80 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N ILECz 80 " --> pdb=" O LEUCz 9 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N METCz 11 " --> pdb=" O ALACz 78 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ALACz 78 " --> pdb=" O METCz 11 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N GLUCz 13 " --> pdb=" O VALCz 76 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'A0' and resid 2 through 9 removed outlier: 6.978A pdb=" N VALA0 26 " --> pdb=" O GLUA0 7 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N THRA0 9 " --> pdb=" O LEUA0 24 " (cutoff:3.500A) removed outlier: 7.854A pdb=" N LEUA0 24 " --> pdb=" O THRA0 9 " (cutoff:3.500A) removed outlier: 7.903A pdb=" N ILEA0 73 " --> pdb=" O VALA0 37 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N VALA0 39 " --> pdb=" O ILEA0 73 " (cutoff:3.500A) removed outlier: 8.554A pdb=" N GLYA0 75 " --> pdb=" O VALA0 39 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N LEUA0 51 " --> pdb=" O ILEA0 74 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N ILEA0 76 " --> pdb=" O TRPA0 49 " (cutoff:3.500A) removed outlier: 7.626A pdb=" N TRPA0 49 " --> pdb=" O ILEA0 76 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'B0' and resid 34 through 40 removed outlier: 5.515A pdb=" N LEUB0 35 " --> pdb=" O ARGB0 51 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N ARGB0 51 " --> pdb=" O LEUB0 35 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLYB0 37 " --> pdb=" O LEUB0 49 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N LEUB0 9 " --> pdb=" O ILEB0 80 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N ILEB0 80 " --> pdb=" O LEUB0 9 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N METB0 11 " --> pdb=" O ALAB0 78 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ALAB0 78 " --> pdb=" O METB0 11 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N GLUB0 13 " --> pdb=" O VALB0 76 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'C0' and resid 34 through 40 removed outlier: 6.830A pdb=" N LEUC0 49 " --> pdb=" O VALC0 36 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ARGC0 38 " --> pdb=" O THRC0 47 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N THRC0 47 " --> pdb=" O ARGC0 38 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N PHEC0 40 " --> pdb=" O TYRC0 45 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N TYRC0 45 " --> pdb=" O PHEC0 40 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N LEUC0 9 " --> pdb=" O ILEC0 80 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N ILEC0 80 " --> pdb=" O LEUC0 9 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N METC0 11 " --> pdb=" O ALAC0 78 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N ALAC0 78 " --> pdb=" O METC0 11 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N GLUC0 13 " --> pdb=" O VALC0 76 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'A1' and resid 2 through 9 removed outlier: 6.944A pdb=" N VALA1 26 " --> pdb=" O GLUA1 7 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N THRA1 9 " --> pdb=" O LEUA1 24 " (cutoff:3.500A) removed outlier: 7.842A pdb=" N LEUA1 24 " --> pdb=" O THRA1 9 " (cutoff:3.500A) removed outlier: 7.971A pdb=" N ILEA1 73 " --> pdb=" O VALA1 37 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N VALA1 39 " --> pdb=" O ILEA1 73 " (cutoff:3.500A) removed outlier: 8.629A pdb=" N GLYA1 75 " --> pdb=" O VALA1 39 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N LEUA1 51 " --> pdb=" O ILEA1 74 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ILEA1 76 " --> pdb=" O TRPA1 49 " (cutoff:3.500A) removed outlier: 7.676A pdb=" N TRPA1 49 " --> pdb=" O ILEA1 76 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'B1' and resid 34 through 40 removed outlier: 5.520A pdb=" N LEUB1 35 " --> pdb=" O ARGB1 51 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N ARGB1 51 " --> pdb=" O LEUB1 35 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLYB1 37 " --> pdb=" O LEUB1 49 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N LEUB1 9 " --> pdb=" O ILEB1 80 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILEB1 80 " --> pdb=" O LEUB1 9 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N METB1 11 " --> pdb=" O ALAB1 78 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N ALAB1 78 " --> pdb=" O METB1 11 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N GLUB1 13 " --> pdb=" O VALB1 76 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'C1' and resid 34 through 40 removed outlier: 6.829A pdb=" N LEUC1 49 " --> pdb=" O VALC1 36 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ARGC1 38 " --> pdb=" O THRC1 47 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N THRC1 47 " --> pdb=" O ARGC1 38 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N PHEC1 40 " --> pdb=" O TYRC1 45 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N TYRC1 45 " --> pdb=" O PHEC1 40 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N LEUC1 9 " --> pdb=" O ILEC1 80 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N ILEC1 80 " --> pdb=" O LEUC1 9 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N METC1 11 " --> pdb=" O ALAC1 78 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N ALAC1 78 " --> pdb=" O METC1 11 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N GLUC1 13 " --> pdb=" O VALC1 76 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'A2' and resid 2 through 9 removed outlier: 6.934A pdb=" N VALA2 26 " --> pdb=" O GLUA2 7 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N THRA2 9 " --> pdb=" O LEUA2 24 " (cutoff:3.500A) removed outlier: 7.832A pdb=" N LEUA2 24 " --> pdb=" O THRA2 9 " (cutoff:3.500A) removed outlier: 7.880A pdb=" N ILEA2 73 " --> pdb=" O VALA2 37 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N VALA2 39 " --> pdb=" O ILEA2 73 " (cutoff:3.500A) removed outlier: 8.613A pdb=" N GLYA2 75 " --> pdb=" O VALA2 39 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N LEUA2 51 " --> pdb=" O ILEA2 74 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ILEA2 76 " --> pdb=" O TRPA2 49 " (cutoff:3.500A) removed outlier: 7.642A pdb=" N TRPA2 49 " --> pdb=" O ILEA2 76 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'B2' and resid 34 through 40 removed outlier: 6.827A pdb=" N LEUB2 49 " --> pdb=" O VALB2 36 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ARGB2 38 " --> pdb=" O THRB2 47 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N THRB2 47 " --> pdb=" O ARGB2 38 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N PHEB2 40 " --> pdb=" O TYRB2 45 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N TYRB2 45 " --> pdb=" O PHEB2 40 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N LEUB2 9 " --> pdb=" O ILEB2 80 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N ILEB2 80 " --> pdb=" O LEUB2 9 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N METB2 11 " --> pdb=" O ALAB2 78 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ALAB2 78 " --> pdb=" O METB2 11 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N GLUB2 13 " --> pdb=" O VALB2 76 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'C2' and resid 34 through 40 removed outlier: 6.882A pdb=" N LEUC2 49 " --> pdb=" O VALC2 36 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ARGC2 38 " --> pdb=" O THRC2 47 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THRC2 47 " --> pdb=" O ARGC2 38 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N PHEC2 40 " --> pdb=" O TYRC2 45 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N TYRC2 45 " --> pdb=" O PHEC2 40 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N LEUC2 9 " --> pdb=" O ILEC2 80 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ILEC2 80 " --> pdb=" O LEUC2 9 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N METC2 11 " --> pdb=" O ALAC2 78 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ALAC2 78 " --> pdb=" O METC2 11 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N GLUC2 13 " --> pdb=" O VALC2 76 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'A3' and resid 2 through 9 removed outlier: 6.948A pdb=" N VALA3 26 " --> pdb=" O GLUA3 7 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N THRA3 9 " --> pdb=" O LEUA3 24 " (cutoff:3.500A) removed outlier: 7.812A pdb=" N LEUA3 24 " --> pdb=" O THRA3 9 " (cutoff:3.500A) removed outlier: 7.958A pdb=" N ILEA3 73 " --> pdb=" O VALA3 37 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N VALA3 39 " --> pdb=" O ILEA3 73 " (cutoff:3.500A) removed outlier: 8.594A pdb=" N GLYA3 75 " --> pdb=" O VALA3 39 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LEUA3 51 " --> pdb=" O ILEA3 74 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ILEA3 76 " --> pdb=" O TRPA3 49 " (cutoff:3.500A) removed outlier: 7.707A pdb=" N TRPA3 49 " --> pdb=" O ILEA3 76 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'B3' and resid 34 through 40 removed outlier: 5.543A pdb=" N LEUB3 35 " --> pdb=" O ARGB3 51 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N ARGB3 51 " --> pdb=" O LEUB3 35 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLYB3 37 " --> pdb=" O LEUB3 49 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N LEUB3 9 " --> pdb=" O ILEB3 80 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N ILEB3 80 " --> pdb=" O LEUB3 9 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N METB3 11 " --> pdb=" O ALAB3 78 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N ALAB3 78 " --> pdb=" O METB3 11 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N GLUB3 13 " --> pdb=" O VALB3 76 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'C3' and resid 34 through 40 removed outlier: 6.872A pdb=" N LEUC3 49 " --> pdb=" O VALC3 36 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ARGC3 38 " --> pdb=" O THRC3 47 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N THRC3 47 " --> pdb=" O ARGC3 38 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N PHEC3 40 " --> pdb=" O TYRC3 45 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N TYRC3 45 " --> pdb=" O PHEC3 40 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N LEUC3 9 " --> pdb=" O ILEC3 80 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N ILEC3 80 " --> pdb=" O LEUC3 9 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N METC3 11 " --> pdb=" O ALAC3 78 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N ALAC3 78 " --> pdb=" O METC3 11 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N GLUC3 13 " --> pdb=" O VALC3 76 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'A4' and resid 2 through 9 removed outlier: 6.946A pdb=" N VALA4 26 " --> pdb=" O GLUA4 7 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N THRA4 9 " --> pdb=" O LEUA4 24 " (cutoff:3.500A) removed outlier: 7.842A pdb=" N LEUA4 24 " --> pdb=" O THRA4 9 " (cutoff:3.500A) removed outlier: 7.929A pdb=" N ILEA4 73 " --> pdb=" O VALA4 37 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N VALA4 39 " --> pdb=" O ILEA4 73 " (cutoff:3.500A) removed outlier: 8.578A pdb=" N GLYA4 75 " --> pdb=" O VALA4 39 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LEUA4 51 " --> pdb=" O ILEA4 74 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N ILEA4 76 " --> pdb=" O TRPA4 49 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N TRPA4 49 " --> pdb=" O ILEA4 76 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'B4' and resid 34 through 40 removed outlier: 5.541A pdb=" N LEUB4 35 " --> pdb=" O ARGB4 51 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N ARGB4 51 " --> pdb=" O LEUB4 35 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLYB4 37 " --> pdb=" O LEUB4 49 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N LEUB4 9 " --> pdb=" O ILEB4 80 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ILEB4 80 " --> pdb=" O LEUB4 9 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N METB4 11 " --> pdb=" O ALAB4 78 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ALAB4 78 " --> pdb=" O METB4 11 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N GLUB4 13 " --> pdb=" O VALB4 76 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'C4' and resid 34 through 40 removed outlier: 6.812A pdb=" N LEUC4 49 " --> pdb=" O VALC4 36 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ARGC4 38 " --> pdb=" O THRC4 47 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N THRC4 47 " --> pdb=" O ARGC4 38 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N PHEC4 40 " --> pdb=" O TYRC4 45 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N TYRC4 45 " --> pdb=" O PHEC4 40 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N LEUC4 9 " --> pdb=" O ILEC4 80 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N ILEC4 80 " --> pdb=" O LEUC4 9 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N METC4 11 " --> pdb=" O ALAC4 78 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ALAC4 78 " --> pdb=" O METC4 11 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N GLUC4 13 " --> pdb=" O VALC4 76 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'A5' and resid 2 through 9 removed outlier: 6.958A pdb=" N VALA5 26 " --> pdb=" O GLUA5 7 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N THRA5 9 " --> pdb=" O LEUA5 24 " (cutoff:3.500A) removed outlier: 7.836A pdb=" N LEUA5 24 " --> pdb=" O THRA5 9 " (cutoff:3.500A) removed outlier: 7.932A pdb=" N ILEA5 73 " --> pdb=" O VALA5 37 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N VALA5 39 " --> pdb=" O ILEA5 73 " (cutoff:3.500A) removed outlier: 8.560A pdb=" N GLYA5 75 " --> pdb=" O VALA5 39 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N LEUA5 51 " --> pdb=" O ILEA5 74 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N ILEA5 76 " --> pdb=" O TRPA5 49 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N TRPA5 49 " --> pdb=" O ILEA5 76 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'B5' and resid 34 through 40 removed outlier: 5.514A pdb=" N LEUB5 35 " --> pdb=" O ARGB5 51 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ARGB5 51 " --> pdb=" O LEUB5 35 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLYB5 37 " --> pdb=" O LEUB5 49 " (cutoff:3.500A) removed outlier: 6.953A pdb=" N LEUB5 9 " --> pdb=" O ILEB5 80 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N ILEB5 80 " --> pdb=" O LEUB5 9 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N METB5 11 " --> pdb=" O ALAB5 78 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ALAB5 78 " --> pdb=" O METB5 11 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N GLUB5 13 " --> pdb=" O VALB5 76 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'C5' and resid 34 through 40 removed outlier: 5.595A pdb=" N LEUC5 35 " --> pdb=" O ARGC5 51 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N ARGC5 51 " --> pdb=" O LEUC5 35 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLYC5 37 " --> pdb=" O LEUC5 49 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N LEUC5 9 " --> pdb=" O ILEC5 80 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N ILEC5 80 " --> pdb=" O LEUC5 9 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N METC5 11 " --> pdb=" O ALAC5 78 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALAC5 78 " --> pdb=" O METC5 11 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N GLUC5 13 " --> pdb=" O VALC5 76 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'A6' and resid 2 through 9 removed outlier: 6.941A pdb=" N VALA6 26 " --> pdb=" O GLUA6 7 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N THRA6 9 " --> pdb=" O LEUA6 24 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N LEUA6 24 " --> pdb=" O THRA6 9 " (cutoff:3.500A) removed outlier: 7.892A pdb=" N ILEA6 73 " --> pdb=" O VALA6 37 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N VALA6 39 " --> pdb=" O ILEA6 73 " (cutoff:3.500A) removed outlier: 8.597A pdb=" N GLYA6 75 " --> pdb=" O VALA6 39 " (cutoff:3.500A) removed outlier: 6.822A pdb=" N LEUA6 51 " --> pdb=" O ILEA6 74 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N ILEA6 76 " --> pdb=" O TRPA6 49 " (cutoff:3.500A) removed outlier: 7.647A pdb=" N TRPA6 49 " --> pdb=" O ILEA6 76 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'B6' and resid 34 through 40 removed outlier: 6.825A pdb=" N LEUB6 49 " --> pdb=" O VALB6 36 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ARGB6 38 " --> pdb=" O THRB6 47 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N THRB6 47 " --> pdb=" O ARGB6 38 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N PHEB6 40 " --> pdb=" O TYRB6 45 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N TYRB6 45 " --> pdb=" O PHEB6 40 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N LEUB6 9 " --> pdb=" O ILEB6 80 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N ILEB6 80 " --> pdb=" O LEUB6 9 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N METB6 11 " --> pdb=" O ALAB6 78 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ALAB6 78 " --> pdb=" O METB6 11 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N GLUB6 13 " --> pdb=" O VALB6 76 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'C6' and resid 34 through 40 removed outlier: 5.637A pdb=" N LEUC6 35 " --> pdb=" O ARGC6 51 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N ARGC6 51 " --> pdb=" O LEUC6 35 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLYC6 37 " --> pdb=" O LEUC6 49 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N LEUC6 9 " --> pdb=" O ILEC6 80 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N ILEC6 80 " --> pdb=" O LEUC6 9 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N METC6 11 " --> pdb=" O ALAC6 78 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ALAC6 78 " --> pdb=" O METC6 11 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N GLUC6 13 " --> pdb=" O VALC6 76 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'A7' and resid 2 through 9 removed outlier: 6.953A pdb=" N VALA7 26 " --> pdb=" O GLUA7 7 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N THRA7 9 " --> pdb=" O LEUA7 24 " (cutoff:3.500A) removed outlier: 7.832A pdb=" N LEUA7 24 " --> pdb=" O THRA7 9 " (cutoff:3.500A) removed outlier: 7.966A pdb=" N ILEA7 73 " --> pdb=" O VALA7 37 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N VALA7 39 " --> pdb=" O ILEA7 73 " (cutoff:3.500A) removed outlier: 8.629A pdb=" N GLYA7 75 " --> pdb=" O VALA7 39 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N LEUA7 51 " --> pdb=" O ILEA7 74 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N ILEA7 76 " --> pdb=" O TRPA7 49 " (cutoff:3.500A) removed outlier: 7.688A pdb=" N TRPA7 49 " --> pdb=" O ILEA7 76 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'B7' and resid 34 through 40 removed outlier: 5.508A pdb=" N LEUB7 35 " --> pdb=" O ARGB7 51 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N ARGB7 51 " --> pdb=" O LEUB7 35 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLYB7 37 " --> pdb=" O LEUB7 49 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N LEUB7 9 " --> pdb=" O ILEB7 80 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ILEB7 80 " --> pdb=" O LEUB7 9 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N METB7 11 " --> pdb=" O ALAB7 78 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N ALAB7 78 " --> pdb=" O METB7 11 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N GLUB7 13 " --> pdb=" O VALB7 76 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'C7' and resid 34 through 40 removed outlier: 6.839A pdb=" N LEUC7 49 " --> pdb=" O VALC7 36 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ARGC7 38 " --> pdb=" O THRC7 47 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N THRC7 47 " --> pdb=" O ARGC7 38 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N PHEC7 40 " --> pdb=" O TYRC7 45 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N TYRC7 45 " --> pdb=" O PHEC7 40 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N LEUC7 9 " --> pdb=" O ILEC7 80 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N ILEC7 80 " --> pdb=" O LEUC7 9 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N METC7 11 " --> pdb=" O ALAC7 78 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ALAC7 78 " --> pdb=" O METC7 11 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N GLUC7 13 " --> pdb=" O VALC7 76 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'A8' and resid 2 through 9 removed outlier: 6.943A pdb=" N VALA8 26 " --> pdb=" O GLUA8 7 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N THRA8 9 " --> pdb=" O LEUA8 24 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N LEUA8 24 " --> pdb=" O THRA8 9 " (cutoff:3.500A) removed outlier: 7.952A pdb=" N ILEA8 73 " --> pdb=" O VALA8 37 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N VALA8 39 " --> pdb=" O ILEA8 73 " (cutoff:3.500A) removed outlier: 8.590A pdb=" N GLYA8 75 " --> pdb=" O VALA8 39 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N LEUA8 51 " --> pdb=" O ILEA8 74 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N ILEA8 76 " --> pdb=" O TRPA8 49 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N TRPA8 49 " --> pdb=" O ILEA8 76 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'B8' and resid 34 through 40 removed outlier: 5.557A pdb=" N LEUB8 35 " --> pdb=" O ARGB8 51 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N ARGB8 51 " --> pdb=" O LEUB8 35 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLYB8 37 " --> pdb=" O LEUB8 49 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N LEUB8 9 " --> pdb=" O ILEB8 80 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N ILEB8 80 " --> pdb=" O LEUB8 9 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N METB8 11 " --> pdb=" O ALAB8 78 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ALAB8 78 " --> pdb=" O METB8 11 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N GLUB8 13 " --> pdb=" O VALB8 76 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'C8' and resid 34 through 40 removed outlier: 6.829A pdb=" N LEUC8 49 " --> pdb=" O VALC8 36 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ARGC8 38 " --> pdb=" O THRC8 47 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N THRC8 47 " --> pdb=" O ARGC8 38 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N PHEC8 40 " --> pdb=" O TYRC8 45 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N TYRC8 45 " --> pdb=" O PHEC8 40 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N LEUC8 9 " --> pdb=" O ILEC8 80 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N ILEC8 80 " --> pdb=" O LEUC8 9 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N METC8 11 " --> pdb=" O ALAC8 78 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ALAC8 78 " --> pdb=" O METC8 11 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N GLUC8 13 " --> pdb=" O VALC8 76 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'A9' and resid 2 through 9 removed outlier: 6.947A pdb=" N VALA9 26 " --> pdb=" O GLUA9 7 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N THRA9 9 " --> pdb=" O LEUA9 24 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N LEUA9 24 " --> pdb=" O THRA9 9 " (cutoff:3.500A) removed outlier: 7.951A pdb=" N ILEA9 73 " --> pdb=" O VALA9 37 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N VALA9 39 " --> pdb=" O ILEA9 73 " (cutoff:3.500A) removed outlier: 8.588A pdb=" N GLYA9 75 " --> pdb=" O VALA9 39 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N LEUA9 51 " --> pdb=" O ILEA9 74 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N ILEA9 76 " --> pdb=" O TRPA9 49 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TRPA9 49 " --> pdb=" O ILEA9 76 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'B9' and resid 34 through 40 removed outlier: 5.556A pdb=" N LEUB9 35 " --> pdb=" O ARGB9 51 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N ARGB9 51 " --> pdb=" O LEUB9 35 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLYB9 37 " --> pdb=" O LEUB9 49 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N LEUB9 9 " --> pdb=" O ILEB9 80 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N ILEB9 80 " --> pdb=" O LEUB9 9 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N METB9 11 " --> pdb=" O ALAB9 78 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ALAB9 78 " --> pdb=" O METB9 11 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N GLUB9 13 " --> pdb=" O VALB9 76 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'C9' and resid 34 through 40 removed outlier: 6.859A pdb=" N LEUC9 49 " --> pdb=" O VALC9 36 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ARGC9 38 " --> pdb=" O THRC9 47 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N THRC9 47 " --> pdb=" O ARGC9 38 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N PHEC9 40 " --> pdb=" O TYRC9 45 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N TYRC9 45 " --> pdb=" O PHEC9 40 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N LEUC9 9 " --> pdb=" O ILEC9 80 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N ILEC9 80 " --> pdb=" O LEUC9 9 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N METC9 11 " --> pdb=" O ALAC9 78 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ALAC9 78 " --> pdb=" O METC9 11 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLUC9 13 " --> pdb=" O VALC9 76 " (cutoff:3.500A) 5211 hydrogen bonds defined for protein. 14226 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 61.67 Time building geometry restraints manager: 32.73 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 39732 1.34 - 1.46: 13837 1.46 - 1.57: 61644 1.57 - 1.69: 47 1.69 - 1.81: 1080 Bond restraints: 116340 Sorted by residual: bond pdb=" CA ASNB2 90 " pdb=" C ASNB2 90 " ideal model delta sigma weight residual 1.523 1.575 -0.052 1.80e-02 3.09e+03 8.25e+00 bond pdb=" CA ASNBb 90 " pdb=" C ASNBb 90 " ideal model delta sigma weight residual 1.523 1.575 -0.051 1.80e-02 3.09e+03 8.15e+00 bond pdb=" CA ASNBe 90 " pdb=" C ASNBe 90 " ideal model delta sigma weight residual 1.523 1.574 -0.051 1.80e-02 3.09e+03 8.03e+00 bond pdb=" CA ASNBJ 90 " pdb=" C ASNBJ 90 " ideal model delta sigma weight residual 1.523 1.573 -0.049 1.80e-02 3.09e+03 7.55e+00 bond pdb=" CA ASNBH 90 " pdb=" C ASNBH 90 " ideal model delta sigma weight residual 1.523 1.570 -0.047 1.80e-02 3.09e+03 6.72e+00 ... (remaining 116335 not shown) Histogram of bond angle deviations from ideal: 99.43 - 106.35: 3061 106.35 - 113.27: 66373 113.27 - 120.19: 39540 120.19 - 127.11: 47726 127.11 - 134.04: 1160 Bond angle restraints: 157860 Sorted by residual: angle pdb=" CB METCo 27 " pdb=" CG METCo 27 " pdb=" SD METCo 27 " ideal model delta sigma weight residual 112.70 99.57 13.13 3.00e+00 1.11e-01 1.91e+01 angle pdb=" CB METCi 27 " pdb=" CG METCi 27 " pdb=" SD METCi 27 " ideal model delta sigma weight residual 112.70 99.67 13.03 3.00e+00 1.11e-01 1.89e+01 angle pdb=" CB METC4 27 " pdb=" CG METC4 27 " pdb=" SD METC4 27 " ideal model delta sigma weight residual 112.70 99.96 12.74 3.00e+00 1.11e-01 1.80e+01 angle pdb=" CB METCW 27 " pdb=" CG METCW 27 " pdb=" SD METCW 27 " ideal model delta sigma weight residual 112.70 100.07 12.63 3.00e+00 1.11e-01 1.77e+01 angle pdb=" CB METCI 27 " pdb=" CG METCI 27 " pdb=" SD METCI 27 " ideal model delta sigma weight residual 112.70 100.10 12.60 3.00e+00 1.11e-01 1.76e+01 ... (remaining 157855 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 61205 17.97 - 35.94: 6995 35.94 - 53.92: 1475 53.92 - 71.89: 355 71.89 - 89.86: 110 Dihedral angle restraints: 70140 sinusoidal: 26220 harmonic: 43920 Sorted by residual: dihedral pdb=" CA SERAh 55 " pdb=" C SERAh 55 " pdb=" N SERAh 56 " pdb=" CA SERAh 56 " ideal model delta harmonic sigma weight residual 180.00 158.41 21.59 0 5.00e+00 4.00e-02 1.86e+01 dihedral pdb=" CA SERAd 55 " pdb=" C SERAd 55 " pdb=" N SERAd 56 " pdb=" CA SERAd 56 " ideal model delta harmonic sigma weight residual 180.00 158.46 21.54 0 5.00e+00 4.00e-02 1.86e+01 dihedral pdb=" CA SERAZ 55 " pdb=" C SERAZ 55 " pdb=" N SERAZ 56 " pdb=" CA SERAZ 56 " ideal model delta harmonic sigma weight residual 180.00 158.47 21.53 0 5.00e+00 4.00e-02 1.85e+01 ... (remaining 70137 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 9165 0.031 - 0.063: 6035 0.063 - 0.094: 2538 0.094 - 0.126: 932 0.126 - 0.157: 230 Chirality restraints: 18900 Sorted by residual: chirality pdb=" CA ILEBx 80 " pdb=" N ILEBx 80 " pdb=" C ILEBx 80 " pdb=" CB ILEBx 80 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.19e-01 chirality pdb=" CA ILECs 80 " pdb=" N ILECs 80 " pdb=" C ILECs 80 " pdb=" CB ILECs 80 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.18e-01 chirality pdb=" CA ILECD 80 " pdb=" N ILECD 80 " pdb=" C ILECD 80 " pdb=" CB ILECD 80 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.17e-01 ... (remaining 18897 not shown) Planarity restraints: 20580 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRPAo 28 " -0.038 2.00e-02 2.50e+03 3.68e-02 3.39e+01 pdb=" CG TRPAo 28 " 0.096 2.00e-02 2.50e+03 pdb=" CD1 TRPAo 28 " -0.052 2.00e-02 2.50e+03 pdb=" CD2 TRPAo 28 " 0.003 2.00e-02 2.50e+03 pdb=" NE1 TRPAo 28 " 0.007 2.00e-02 2.50e+03 pdb=" CE2 TRPAo 28 " 0.004 2.00e-02 2.50e+03 pdb=" CE3 TRPAo 28 " -0.005 2.00e-02 2.50e+03 pdb=" CZ2 TRPAo 28 " -0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRPAo 28 " -0.007 2.00e-02 2.50e+03 pdb=" CH2 TRPAo 28 " -0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRPAJ 28 " -0.038 2.00e-02 2.50e+03 3.66e-02 3.35e+01 pdb=" CG TRPAJ 28 " 0.096 2.00e-02 2.50e+03 pdb=" CD1 TRPAJ 28 " -0.051 2.00e-02 2.50e+03 pdb=" CD2 TRPAJ 28 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRPAJ 28 " 0.005 2.00e-02 2.50e+03 pdb=" CE2 TRPAJ 28 " 0.004 2.00e-02 2.50e+03 pdb=" CE3 TRPAJ 28 " -0.004 2.00e-02 2.50e+03 pdb=" CZ2 TRPAJ 28 " 0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRPAJ 28 " -0.007 2.00e-02 2.50e+03 pdb=" CH2 TRPAJ 28 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRPAQ 28 " -0.038 2.00e-02 2.50e+03 3.65e-02 3.33e+01 pdb=" CG TRPAQ 28 " 0.095 2.00e-02 2.50e+03 pdb=" CD1 TRPAQ 28 " -0.052 2.00e-02 2.50e+03 pdb=" CD2 TRPAQ 28 " 0.003 2.00e-02 2.50e+03 pdb=" NE1 TRPAQ 28 " 0.006 2.00e-02 2.50e+03 pdb=" CE2 TRPAQ 28 " 0.004 2.00e-02 2.50e+03 pdb=" CE3 TRPAQ 28 " -0.004 2.00e-02 2.50e+03 pdb=" CZ2 TRPAQ 28 " 0.000 2.00e-02 2.50e+03 pdb=" CZ3 TRPAQ 28 " -0.007 2.00e-02 2.50e+03 pdb=" CH2 TRPAQ 28 " -0.008 2.00e-02 2.50e+03 ... (remaining 20577 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 4070 2.71 - 3.26: 100359 3.26 - 3.80: 174795 3.80 - 4.35: 214613 4.35 - 4.90: 409049 Nonbonded interactions: 902886 Sorted by model distance: nonbonded pdb=" OD2 ASPBW 25 " pdb=" NZ LYSBW 29 " model vdw 2.160 2.520 nonbonded pdb=" OE1 GLUCs 13 " pdb=" OG1 THRCs 47 " model vdw 2.173 2.440 nonbonded pdb=" OE1 GLUCR 13 " pdb=" OG1 THRCR 47 " model vdw 2.173 2.440 nonbonded pdb=" OE1 GLUCe 13 " pdb=" OG1 THRCe 47 " model vdw 2.176 2.440 nonbonded pdb=" OE1 GLUCD 13 " pdb=" OG1 THRCD 47 " model vdw 2.179 2.440 ... (remaining 902881 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 'A0' selection = chain 'A1' selection = chain 'A2' selection = chain 'A3' selection = chain 'A4' selection = chain 'A5' selection = chain 'A6' selection = chain 'A7' selection = chain 'A8' selection = chain 'A9' selection = chain 'AA' selection = chain 'AB' selection = chain 'AC' selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AG' selection = chain 'AH' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AK' selection = chain 'AL' selection = chain 'AM' selection = chain 'AN' selection = chain 'AO' selection = chain 'AP' selection = chain 'AQ' selection = chain 'AR' selection = chain 'AS' selection = chain 'AT' selection = chain 'AV' selection = chain 'AW' selection = chain 'AX' selection = chain 'AY' selection = chain 'AZ' selection = chain 'Aa' selection = chain 'Ab' selection = chain 'Ac' selection = chain 'Ad' selection = chain 'Ae' selection = chain 'Af' selection = chain 'Ag' selection = chain 'Ah' selection = chain 'Ai' selection = chain 'Aj' selection = chain 'Ak' selection = chain 'Al' selection = chain 'Am' selection = chain 'An' selection = chain 'Ao' selection = chain 'Ap' selection = chain 'Aq' selection = chain 'Ar' selection = chain 'As' selection = chain 'At' selection = chain 'Av' selection = chain 'Aw' selection = chain 'Ax' selection = chain 'Ay' selection = chain 'Az' } ncs_group { reference = (chain 'B0' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'B1' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'B2' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'B3' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'B4' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'B5' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'B6' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'B7' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'B8' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'B9' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BA' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BB' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BC' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BD' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BE' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BF' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BG' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BH' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BI' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BJ' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BK' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BL' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BM' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BN' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BO' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BP' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BQ' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BR' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BS' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BT' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BV' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BW' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BX' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BY' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'BZ' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Ba' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bb' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bc' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bd' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Be' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bf' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bg' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bh' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bi' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bj' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bk' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bl' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bm' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bn' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bo' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bp' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bq' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Br' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bs' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bt' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bv' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bw' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bx' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'By' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Bz' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'C0' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'C1' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'C2' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'C3' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'C4' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'C5' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'C6' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'C7' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'C8' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'C9' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CA' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CB' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CC' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CD' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CE' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CF' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CG' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CH' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CI' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CJ' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CK' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CL' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CM' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CN' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CO' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CP' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CQ' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CR' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CS' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CT' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CV' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CW' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CX' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CY' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'CZ' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Ca' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cb' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cc' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cd' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Ce' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cf' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cg' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Ch' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Ci' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cj' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Ck' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cl' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cm' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cn' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Co' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cp' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cq' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cr' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cs' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Ct' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cv' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cw' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cx' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cy' and (resid 6 through 82 or resid 84 through 96)) selection = (chain 'Cz' and (resid 6 through 82 or resid 84 through 96)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 1.300 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.090 Extract box with map and model: 11.190 Check model and map are aligned: 1.220 Set scattering table: 0.750 Process input model: 260.530 Find NCS groups from input model: 6.530 Set up NCS constraints: 1.430 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.680 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 285.740 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 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 : 0.008 0.069 116340 Z= 0.513 Angle : 0.882 13.125 157860 Z= 0.472 Chirality : 0.049 0.157 18900 Planarity : 0.005 0.037 20580 Dihedral : 16.334 89.859 42180 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 6.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.99 % Favored : 96.01 % Rotamer: Outliers : 1.05 % Allowed : 1.25 % Favored : 97.71 % 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: -0.87 (0.07), residues: 15540 helix: -0.51 (0.07), residues: 4620 sheet: 0.17 (0.08), residues: 4260 loop : -1.01 (0.08), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.096 0.009 TRPAo 28 HIS 0.008 0.002 HISBC 79 PHE 0.023 0.002 PHEBI 40 TYR 0.017 0.003 TYRAp 67 ARG 0.014 0.001 ARGB4 34 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3005 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3005 time to evaluate : 9.013 Fit side-chains revert: symmetry clash REVERT: BI 34 ARG cc_start: 0.8402 (ttp80) cc_final: 0.8201 (ttp-170) REVERT: BJ 87 GLU cc_start: 0.7581 (mm-30) cc_final: 0.7370 (mm-30) REVERT: BL 87 GLU cc_start: 0.7550 (mm-30) cc_final: 0.7331 (mm-30) REVERT: Bn 34 ARG cc_start: 0.8309 (ttp-110) cc_final: 0.7999 (ttp-170) REVERT: Cn 83 ARG cc_start: 0.7782 (mmm160) cc_final: 0.7578 (mmm160) REVERT: Br 34 ARG cc_start: 0.8416 (ttp80) cc_final: 0.8199 (ttp-170) REVERT: Bs 87 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7330 (mm-30) REVERT: By 34 ARG cc_start: 0.8307 (ttp-110) cc_final: 0.8006 (ttp-170) REVERT: B7 87 GLU cc_start: 0.7562 (mm-30) cc_final: 0.7355 (mm-30) outliers start: 0 outliers final: 0 residues processed: 3005 average time/residue: 1.0849 time to fit residues: 5318.4698 Evaluate side-chains 2824 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2824 time to evaluate : 9.504 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 0.9980 chunk 1182 optimal weight: 4.9990 chunk 656 optimal weight: 0.0050 chunk 403 optimal weight: 9.9990 chunk 797 optimal weight: 10.0000 chunk 631 optimal weight: 2.9990 chunk 1222 optimal weight: 9.9990 chunk 473 optimal weight: 9.9990 chunk 743 optimal weight: 6.9990 chunk 910 optimal weight: 10.0000 chunk 1416 optimal weight: 9.9990 overall best weight: 3.2000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 39 GLN BC 85 HIS ** BC 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 21 HIS ** BD 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CF 79 HIS BG 39 GLN BG 85 HIS ** BG 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 5 GLN ** AI 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 21 HIS ** BJ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 21 HIS ** BL 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 5 GLN ** AM 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BO 39 GLN BO 85 HIS ** BO 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AR 21 HIS ** BR 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 5 GLN ** BT 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 39 GLN ** BZ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ba 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ac 5 GLN ** Ac 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 85 HIS ** Bd 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ag 21 HIS ** Bg 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ai 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bk 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 85 HIS ** Bl 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Am 21 HIS ** Bm 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 5 GLN ** Ar 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** As 21 HIS ** Bs 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** At 5 GLN ** At 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bw 39 GLN ** Bw 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bx 85 HIS ** Bx 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Az 21 HIS ** Bz 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B0 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 5 GLN ** A6 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 5 GLN ** A8 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8428 moved from start: 0.0689 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 116340 Z= 0.244 Angle : 0.632 9.964 157860 Z= 0.320 Chirality : 0.045 0.134 18900 Planarity : 0.004 0.033 20580 Dihedral : 4.631 18.135 17040 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 7.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 1.85 % Allowed : 13.02 % Favored : 85.13 % 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: -0.52 (0.07), residues: 15540 helix: -0.09 (0.07), residues: 4740 sheet: 0.24 (0.08), residues: 4260 loop : -0.81 (0.08), residues: 6540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.003 TRPAD 28 HIS 0.004 0.001 HISBi 79 PHE 0.010 0.001 PHEBv 40 TYR 0.010 0.001 TYRBA 45 ARG 0.008 0.000 ARGCh 83 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3046 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 2954 time to evaluate : 9.099 Fit side-chains REVERT: BH 89 GLU cc_start: 0.7061 (OUTLIER) cc_final: 0.6852 (mt-10) REVERT: BT 89 GLU cc_start: 0.7050 (OUTLIER) cc_final: 0.6836 (mt-10) REVERT: Bt 89 GLU cc_start: 0.7020 (OUTLIER) cc_final: 0.6812 (mt-10) outliers start: 92 outliers final: 85 residues processed: 2985 average time/residue: 1.1630 time to fit residues: 5700.5638 Evaluate side-chains 2959 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 2871 time to evaluate : 9.072 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CB residue 28 THR Chi-restraints excluded: chain BC residue 39 GLN Chi-restraints excluded: chain CC residue 28 THR Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 58 ASN Chi-restraints excluded: chain CE residue 7 ILE Chi-restraints excluded: chain BF residue 89 GLU Chi-restraints excluded: chain CF residue 7 ILE Chi-restraints excluded: chain BG residue 39 GLN Chi-restraints excluded: chain BH residue 89 GLU Chi-restraints excluded: chain CH residue 28 THR Chi-restraints excluded: chain BI residue 7 ILE Chi-restraints excluded: chain CI residue 7 ILE Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 58 ASN Chi-restraints excluded: chain CK residue 7 ILE Chi-restraints excluded: chain CK residue 28 THR Chi-restraints excluded: chain CL residue 58 ASN Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain BN residue 89 GLU Chi-restraints excluded: chain CN residue 28 THR Chi-restraints excluded: chain BO residue 39 GLN Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CP residue 28 THR Chi-restraints excluded: chain BQ residue 7 ILE Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain CR residue 58 ASN Chi-restraints excluded: chain CS residue 28 THR Chi-restraints excluded: chain BT residue 89 GLU Chi-restraints excluded: chain CT residue 28 THR Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain BW residue 7 ILE Chi-restraints excluded: chain CW residue 7 ILE Chi-restraints excluded: chain BX residue 89 GLU Chi-restraints excluded: chain CX residue 28 THR Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CY residue 58 ASN Chi-restraints excluded: chain BZ residue 39 GLN Chi-restraints excluded: chain CZ residue 28 THR Chi-restraints excluded: chain Ca residue 7 ILE Chi-restraints excluded: chain Ca residue 28 THR Chi-restraints excluded: chain Cb residue 28 THR Chi-restraints excluded: chain Bc residue 7 ILE Chi-restraints excluded: chain Cc residue 7 ILE Chi-restraints excluded: chain Ce residue 58 ASN Chi-restraints excluded: chain Cf residue 7 ILE Chi-restraints excluded: chain Cf residue 28 THR Chi-restraints excluded: chain Cg residue 7 ILE Chi-restraints excluded: chain Cg residue 58 ASN Chi-restraints excluded: chain Ch residue 28 THR Chi-restraints excluded: chain Bi residue 7 ILE Chi-restraints excluded: chain Ci residue 7 ILE Chi-restraints excluded: chain Bj residue 89 GLU Chi-restraints excluded: chain Cj residue 28 THR Chi-restraints excluded: chain Ck residue 7 ILE Chi-restraints excluded: chain Cl residue 28 THR Chi-restraints excluded: chain Cm residue 58 ASN Chi-restraints excluded: chain Cn residue 28 THR Chi-restraints excluded: chain Bp residue 89 GLU Chi-restraints excluded: chain Cp residue 7 ILE Chi-restraints excluded: chain Cp residue 28 THR Chi-restraints excluded: chain Cq residue 28 THR Chi-restraints excluded: chain Br residue 7 ILE Chi-restraints excluded: chain Cs residue 58 ASN Chi-restraints excluded: chain Bt residue 89 GLU Chi-restraints excluded: chain Ct residue 28 THR Chi-restraints excluded: chain Cv residue 7 ILE Chi-restraints excluded: chain Cv residue 28 THR Chi-restraints excluded: chain Cx residue 28 THR Chi-restraints excluded: chain Cy residue 28 THR Chi-restraints excluded: chain Cz residue 58 ASN Chi-restraints excluded: chain B0 residue 89 GLU Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C1 residue 7 ILE Chi-restraints excluded: chain C1 residue 58 ASN Chi-restraints excluded: chain C2 residue 28 THR Chi-restraints excluded: chain C3 residue 28 THR Chi-restraints excluded: chain C4 residue 7 ILE Chi-restraints excluded: chain B5 residue 89 GLU Chi-restraints excluded: chain C5 residue 7 ILE Chi-restraints excluded: chain C5 residue 28 THR Chi-restraints excluded: chain C6 residue 28 THR Chi-restraints excluded: chain C7 residue 58 ASN Chi-restraints excluded: chain B8 residue 7 ILE Chi-restraints excluded: chain C8 residue 7 ILE Chi-restraints excluded: chain C9 residue 28 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 0.9980 chunk 439 optimal weight: 9.9990 chunk 1179 optimal weight: 4.9990 chunk 964 optimal weight: 2.9990 chunk 390 optimal weight: 10.0000 chunk 1419 optimal weight: 10.0000 chunk 1533 optimal weight: 0.0470 chunk 1263 optimal weight: 10.0000 chunk 1407 optimal weight: 10.0000 chunk 483 optimal weight: 2.9990 chunk 1138 optimal weight: 10.0000 overall best weight: 2.4084 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 5 GLN ** AC 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AH 5 GLN ** BH 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AN 5 GLN ** BO 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AP 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 5 GLN ** AY 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ba 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ca 79 HIS Ab 5 GLN ** Ac 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 5 GLN ** Ai 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 5 GLN ** Bj 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bk 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** An 5 GLN Ao 5 GLN ** Ao 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ar 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ay 5 GLN ** Bz 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B0 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 5 GLN ** B3 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A8 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8406 moved from start: 0.0983 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 116340 Z= 0.202 Angle : 0.568 8.292 157860 Z= 0.289 Chirality : 0.044 0.131 18900 Planarity : 0.004 0.032 20580 Dihedral : 4.314 16.813 17040 Min Nonbonded Distance : 2.216 Molprobity Statistics. All-atom Clashscore : 6.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 2.50 % Allowed : 15.03 % Favored : 82.47 % 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: -0.02 (0.07), residues: 15540 helix: 0.34 (0.07), residues: 4740 sheet: 0.79 (0.08), residues: 4800 loop : -0.90 (0.08), residues: 6000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRPA4 28 HIS 0.003 0.001 HISBr 79 PHE 0.008 0.001 PHEBf 40 TYR 0.008 0.001 TYRBK 45 ARG 0.007 0.000 ARGCl 83 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3120 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 2954 time to evaluate : 9.223 Fit side-chains REVERT: BC 39 GLN cc_start: 0.7981 (OUTLIER) cc_final: 0.7649 (pm20) REVERT: BH 89 GLU cc_start: 0.7055 (OUTLIER) cc_final: 0.6831 (mt-10) REVERT: CQ 25 ASP cc_start: 0.7623 (t0) cc_final: 0.7419 (t70) REVERT: Bf 89 GLU cc_start: 0.7192 (OUTLIER) cc_final: 0.6976 (mt-10) REVERT: Ci 69 GLU cc_start: 0.7073 (mm-30) cc_final: 0.6786 (tp30) REVERT: Bt 89 GLU cc_start: 0.7001 (OUTLIER) cc_final: 0.6787 (mt-10) outliers start: 166 outliers final: 103 residues processed: 3033 average time/residue: 1.1384 time to fit residues: 5663.8372 Evaluate side-chains 3012 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 2905 time to evaluate : 9.097 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 28 TRP Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CA residue 28 THR Chi-restraints excluded: chain CB residue 7 ILE Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain BC residue 39 GLN Chi-restraints excluded: chain CC residue 7 ILE Chi-restraints excluded: chain AD residue 28 TRP Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 58 ASN Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain CE residue 7 ILE Chi-restraints excluded: chain BF residue 89 GLU Chi-restraints excluded: chain CF residue 7 ILE Chi-restraints excluded: chain CF residue 28 THR Chi-restraints excluded: chain BG residue 39 GLN Chi-restraints excluded: chain BH residue 89 GLU Chi-restraints excluded: chain CI residue 7 ILE Chi-restraints excluded: chain AJ residue 28 TRP Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 58 ASN Chi-restraints excluded: chain BK residue 7 ILE Chi-restraints excluded: chain CK residue 7 ILE Chi-restraints excluded: chain CL residue 58 ASN Chi-restraints excluded: chain AM residue 28 TRP Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain BN residue 89 GLU Chi-restraints excluded: chain BO residue 39 GLN Chi-restraints excluded: chain CO residue 7 ILE Chi-restraints excluded: chain AP residue 28 TRP Chi-restraints excluded: chain BP residue 7 ILE Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain AR residue 28 TRP Chi-restraints excluded: chain CR residue 58 ASN Chi-restraints excluded: chain CT residue 7 ILE Chi-restraints excluded: chain AV residue 28 TRP Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CV residue 28 THR Chi-restraints excluded: chain AW residue 28 TRP Chi-restraints excluded: chain CW residue 7 ILE Chi-restraints excluded: chain BX residue 89 GLU Chi-restraints excluded: chain AY residue 28 TRP Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CY residue 58 ASN Chi-restraints excluded: chain CZ residue 7 ILE Chi-restraints excluded: chain Ca residue 7 ILE Chi-restraints excluded: chain Cb residue 28 THR Chi-restraints excluded: chain Ac residue 28 TRP Chi-restraints excluded: chain Bc residue 7 ILE Chi-restraints excluded: chain Cc residue 7 ILE Chi-restraints excluded: chain Cd residue 7 ILE Chi-restraints excluded: chain Ce residue 58 ASN Chi-restraints excluded: chain Af residue 28 TRP Chi-restraints excluded: chain Bf residue 89 GLU Chi-restraints excluded: chain Cf residue 7 ILE Chi-restraints excluded: chain Ag residue 28 TRP Chi-restraints excluded: chain Cg residue 7 ILE Chi-restraints excluded: chain Cg residue 58 ASN Chi-restraints excluded: chain Ch residue 7 ILE Chi-restraints excluded: chain Ai residue 5 GLN Chi-restraints excluded: chain Bi residue 7 ILE Chi-restraints excluded: chain Ci residue 7 ILE Chi-restraints excluded: chain Bj residue 89 GLU Chi-restraints excluded: chain Ck residue 7 ILE Chi-restraints excluded: chain Ck residue 28 THR Chi-restraints excluded: chain Ck residue 62 ARG Chi-restraints excluded: chain Cl residue 7 ILE Chi-restraints excluded: chain Am residue 28 TRP Chi-restraints excluded: chain Cm residue 58 ASN Chi-restraints excluded: chain Cn residue 7 ILE Chi-restraints excluded: chain Ao residue 28 TRP Chi-restraints excluded: chain Ap residue 28 TRP Chi-restraints excluded: chain Bp residue 89 GLU Chi-restraints excluded: chain Cp residue 7 ILE Chi-restraints excluded: chain Cq residue 7 ILE Chi-restraints excluded: chain Cs residue 58 ASN Chi-restraints excluded: chain Bt residue 89 GLU Chi-restraints excluded: chain Ct residue 7 ILE Chi-restraints excluded: chain Av residue 28 TRP Chi-restraints excluded: chain Bv residue 7 ILE Chi-restraints excluded: chain Cv residue 7 ILE Chi-restraints excluded: chain Aw residue 28 TRP Chi-restraints excluded: chain Cx residue 7 ILE Chi-restraints excluded: chain Az residue 28 TRP Chi-restraints excluded: chain Cz residue 7 ILE Chi-restraints excluded: chain Cz residue 58 ASN Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain B0 residue 89 GLU Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C0 residue 28 THR Chi-restraints excluded: chain A1 residue 28 TRP Chi-restraints excluded: chain C1 residue 7 ILE Chi-restraints excluded: chain C1 residue 58 ASN Chi-restraints excluded: chain C2 residue 28 THR Chi-restraints excluded: chain C3 residue 7 ILE Chi-restraints excluded: chain C4 residue 7 ILE Chi-restraints excluded: chain B5 residue 89 GLU Chi-restraints excluded: chain C5 residue 7 ILE Chi-restraints excluded: chain C5 residue 28 THR Chi-restraints excluded: chain B6 residue 89 GLU Chi-restraints excluded: chain C7 residue 58 ASN Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain C8 residue 7 ILE Chi-restraints excluded: chain C9 residue 7 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 0.7980 chunk 1067 optimal weight: 5.9990 chunk 736 optimal weight: 10.0000 chunk 157 optimal weight: 8.9990 chunk 677 optimal weight: 10.0000 chunk 952 optimal weight: 0.2980 chunk 1424 optimal weight: 2.9990 chunk 1507 optimal weight: 20.0000 chunk 744 optimal weight: 5.9990 chunk 1349 optimal weight: 10.0000 chunk 406 optimal weight: 0.4980 overall best weight: 2.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** BA 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 39 GLN ** BC 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 39 GLN ** BG 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 39 GLN ** BO 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 39 GLN ** BZ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ba 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bk 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B0 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8391 moved from start: 0.1178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 116340 Z= 0.185 Angle : 0.537 7.495 157860 Z= 0.276 Chirality : 0.044 0.127 18900 Planarity : 0.004 0.033 20580 Dihedral : 4.116 15.848 17040 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 7.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 2.73 % Allowed : 16.88 % Favored : 80.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.07), residues: 15540 helix: 0.68 (0.08), residues: 4740 sheet: 0.82 (0.08), residues: 4800 loop : -0.85 (0.08), residues: 6000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRPAw 28 HIS 0.004 0.001 HISCQ 85 PHE 0.008 0.001 PHEBp 40 TYR 0.008 0.001 TYRBK 45 ARG 0.008 0.000 ARGCl 83 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3138 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 2945 time to evaluate : 11.321 Fit side-chains REVERT: BH 89 GLU cc_start: 0.7128 (OUTLIER) cc_final: 0.6879 (mt-10) REVERT: CX 32 GLU cc_start: 0.6555 (tm-30) cc_final: 0.6340 (tm-30) REVERT: Bf 89 GLU cc_start: 0.7184 (OUTLIER) cc_final: 0.6973 (mt-10) REVERT: Ci 69 GLU cc_start: 0.7091 (mm-30) cc_final: 0.6775 (tp30) REVERT: Bk 89 GLU cc_start: 0.7186 (OUTLIER) cc_final: 0.6983 (mt-10) REVERT: Cq 70 ARG cc_start: 0.6944 (ptp90) cc_final: 0.6732 (mtm-85) REVERT: Cw 69 GLU cc_start: 0.7063 (mm-30) cc_final: 0.6739 (tp30) REVERT: C8 69 GLU cc_start: 0.7071 (mm-30) cc_final: 0.6740 (tp30) outliers start: 193 outliers final: 132 residues processed: 3026 average time/residue: 1.0775 time to fit residues: 5340.8837 Evaluate side-chains 3047 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 2912 time to evaluate : 9.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 28 TRP Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CA residue 28 THR Chi-restraints excluded: chain BB residue 89 GLU Chi-restraints excluded: chain CB residue 7 ILE Chi-restraints excluded: chain CB residue 28 THR Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain BC residue 39 GLN Chi-restraints excluded: chain CC residue 21 ILE Chi-restraints excluded: chain AD residue 28 TRP Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain CE residue 7 ILE Chi-restraints excluded: chain BF residue 89 GLU Chi-restraints excluded: chain CF residue 7 ILE Chi-restraints excluded: chain CF residue 28 THR Chi-restraints excluded: chain BG residue 39 GLN Chi-restraints excluded: chain CG residue 7 ILE Chi-restraints excluded: chain CG residue 21 ILE Chi-restraints excluded: chain AH residue 56 SER Chi-restraints excluded: chain BH residue 89 GLU Chi-restraints excluded: chain CH residue 7 ILE Chi-restraints excluded: chain CH residue 28 THR Chi-restraints excluded: chain BI residue 7 ILE Chi-restraints excluded: chain CI residue 7 ILE Chi-restraints excluded: chain AJ residue 28 TRP Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 21 ILE Chi-restraints excluded: chain BK residue 7 ILE Chi-restraints excluded: chain BK residue 89 GLU Chi-restraints excluded: chain CK residue 7 ILE Chi-restraints excluded: chain CL residue 21 ILE Chi-restraints excluded: chain AM residue 5 GLN Chi-restraints excluded: chain AM residue 28 TRP Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain BN residue 89 GLU Chi-restraints excluded: chain CN residue 28 THR Chi-restraints excluded: chain BO residue 39 GLN Chi-restraints excluded: chain CO residue 7 ILE Chi-restraints excluded: chain AP residue 28 TRP Chi-restraints excluded: chain BP residue 7 ILE Chi-restraints excluded: chain BP residue 89 GLU Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain BQ residue 7 ILE Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain AR residue 28 TRP Chi-restraints excluded: chain CR residue 21 ILE Chi-restraints excluded: chain CS residue 7 ILE Chi-restraints excluded: chain CT residue 7 ILE Chi-restraints excluded: chain CT residue 28 THR Chi-restraints excluded: chain AV residue 28 TRP Chi-restraints excluded: chain BV residue 89 GLU Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain AW residue 28 TRP Chi-restraints excluded: chain BW residue 7 ILE Chi-restraints excluded: chain CW residue 7 ILE Chi-restraints excluded: chain BX residue 89 GLU Chi-restraints excluded: chain CX residue 7 ILE Chi-restraints excluded: chain CX residue 28 THR Chi-restraints excluded: chain AY residue 28 TRP Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain BZ residue 39 GLN Chi-restraints excluded: chain CZ residue 7 ILE Chi-restraints excluded: chain CZ residue 21 ILE Chi-restraints excluded: chain Ba residue 89 GLU Chi-restraints excluded: chain Ca residue 7 ILE Chi-restraints excluded: chain Cb residue 7 ILE Chi-restraints excluded: chain Ac residue 28 TRP Chi-restraints excluded: chain Bc residue 7 ILE Chi-restraints excluded: chain Cc residue 7 ILE Chi-restraints excluded: chain Cd residue 21 ILE Chi-restraints excluded: chain Ce residue 58 ASN Chi-restraints excluded: chain Af residue 28 TRP Chi-restraints excluded: chain Bf residue 89 GLU Chi-restraints excluded: chain Cf residue 7 ILE Chi-restraints excluded: chain Ag residue 28 TRP Chi-restraints excluded: chain Cg residue 7 ILE Chi-restraints excluded: chain Cg residue 21 ILE Chi-restraints excluded: chain Cg residue 58 ASN Chi-restraints excluded: chain Bi residue 7 ILE Chi-restraints excluded: chain Ci residue 7 ILE Chi-restraints excluded: chain Ci residue 21 ILE Chi-restraints excluded: chain Bj residue 89 GLU Chi-restraints excluded: chain Cj residue 7 ILE Chi-restraints excluded: chain Bk residue 89 GLU Chi-restraints excluded: chain Ck residue 7 ILE Chi-restraints excluded: chain Ck residue 62 ARG Chi-restraints excluded: chain Cl residue 7 ILE Chi-restraints excluded: chain Am residue 28 TRP Chi-restraints excluded: chain Cm residue 58 ASN Chi-restraints excluded: chain Cn residue 7 ILE Chi-restraints excluded: chain Cn residue 28 THR Chi-restraints excluded: chain Ao residue 28 TRP Chi-restraints excluded: chain Ap residue 28 TRP Chi-restraints excluded: chain Bp residue 89 GLU Chi-restraints excluded: chain Cp residue 7 ILE Chi-restraints excluded: chain Cq residue 21 ILE Chi-restraints excluded: chain Ar residue 5 GLN Chi-restraints excluded: chain Br residue 7 ILE Chi-restraints excluded: chain Ct residue 7 ILE Chi-restraints excluded: chain Ct residue 28 THR Chi-restraints excluded: chain Av residue 28 TRP Chi-restraints excluded: chain Bv residue 7 ILE Chi-restraints excluded: chain Bv residue 89 GLU Chi-restraints excluded: chain Cv residue 7 ILE Chi-restraints excluded: chain Aw residue 28 TRP Chi-restraints excluded: chain Cx residue 7 ILE Chi-restraints excluded: chain Cx residue 21 ILE Chi-restraints excluded: chain Cy residue 28 THR Chi-restraints excluded: chain Az residue 28 TRP Chi-restraints excluded: chain Cz residue 7 ILE Chi-restraints excluded: chain Cz residue 21 ILE Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain B0 residue 89 GLU Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C0 residue 28 THR Chi-restraints excluded: chain A1 residue 28 TRP Chi-restraints excluded: chain C1 residue 7 ILE Chi-restraints excluded: chain C3 residue 7 ILE Chi-restraints excluded: chain C3 residue 21 ILE Chi-restraints excluded: chain C4 residue 7 ILE Chi-restraints excluded: chain B5 residue 89 GLU Chi-restraints excluded: chain C5 residue 7 ILE Chi-restraints excluded: chain A6 residue 56 SER Chi-restraints excluded: chain B6 residue 89 GLU Chi-restraints excluded: chain C6 residue 7 ILE Chi-restraints excluded: chain C6 residue 28 THR Chi-restraints excluded: chain A8 residue 5 GLN Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain B8 residue 7 ILE Chi-restraints excluded: chain C8 residue 7 ILE Chi-restraints excluded: chain C9 residue 7 ILE Chi-restraints excluded: chain C9 residue 21 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 5.9990 chunk 855 optimal weight: 7.9990 chunk 21 optimal weight: 9.9990 chunk 1122 optimal weight: 0.9980 chunk 622 optimal weight: 10.0000 chunk 1286 optimal weight: 9.9990 chunk 1042 optimal weight: 7.9990 chunk 1 optimal weight: 5.9990 chunk 769 optimal weight: 7.9990 chunk 1353 optimal weight: 10.0000 chunk 380 optimal weight: 0.9980 overall best weight: 4.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** BC 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 39 GLN ** BG 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 39 GLN ** BO 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 39 GLN ** BZ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aa 5 GLN Ba 58 ASN ** Bc 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bf 58 ASN ** Bg 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 39 GLN ** B4 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8434 moved from start: 0.1093 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 116340 Z= 0.287 Angle : 0.598 8.795 157860 Z= 0.306 Chirality : 0.045 0.132 18900 Planarity : 0.004 0.032 20580 Dihedral : 4.231 18.090 17040 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 3.17 % Allowed : 17.72 % Favored : 79.11 % 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: -0.00 (0.07), residues: 15540 helix: 0.53 (0.07), residues: 4740 sheet: 0.56 (0.08), residues: 4980 loop : -0.85 (0.09), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRPAP 28 HIS 0.004 0.001 HISA1 21 PHE 0.010 0.001 PHEB0 40 TYR 0.011 0.002 TYRBK 45 ARG 0.009 0.000 ARGCv 83 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3161 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 2918 time to evaluate : 8.625 Fit side-chains REVERT: CG 69 GLU cc_start: 0.7691 (mm-30) cc_final: 0.7469 (mm-30) REVERT: CG 75 LEU cc_start: 0.8652 (OUTLIER) cc_final: 0.8346 (pt) REVERT: BH 89 GLU cc_start: 0.7139 (OUTLIER) cc_final: 0.6905 (mt-10) REVERT: Bf 89 GLU cc_start: 0.7206 (OUTLIER) cc_final: 0.6975 (mt-10) REVERT: B4 39 GLN cc_start: 0.7840 (OUTLIER) cc_final: 0.7615 (pt0) outliers start: 243 outliers final: 200 residues processed: 3037 average time/residue: 1.0758 time to fit residues: 5348.8587 Evaluate side-chains 3112 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 2908 time to evaluate : 8.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 6 VAL Chi-restraints excluded: chain AA residue 28 TRP Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CA residue 28 THR Chi-restraints excluded: chain BB residue 89 GLU Chi-restraints excluded: chain CB residue 21 ILE Chi-restraints excluded: chain CB residue 28 THR Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain CC residue 21 ILE Chi-restraints excluded: chain CC residue 28 THR Chi-restraints excluded: chain AD residue 28 TRP Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 21 ILE Chi-restraints excluded: chain CD residue 58 ASN Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AE residue 56 SER Chi-restraints excluded: chain BE residue 7 ILE Chi-restraints excluded: chain CE residue 7 ILE Chi-restraints excluded: chain CE residue 21 ILE Chi-restraints excluded: chain AF residue 6 VAL Chi-restraints excluded: chain BF residue 89 GLU Chi-restraints excluded: chain CF residue 7 ILE Chi-restraints excluded: chain CF residue 28 THR Chi-restraints excluded: chain BG residue 39 GLN Chi-restraints excluded: chain BG residue 76 VAL Chi-restraints excluded: chain CG residue 21 ILE Chi-restraints excluded: chain CG residue 75 LEU Chi-restraints excluded: chain AH residue 56 SER Chi-restraints excluded: chain BH residue 89 GLU Chi-restraints excluded: chain CH residue 28 THR Chi-restraints excluded: chain AI residue 5 GLN Chi-restraints excluded: chain AI residue 56 SER Chi-restraints excluded: chain BI residue 7 ILE Chi-restraints excluded: chain BI residue 75 LEU Chi-restraints excluded: chain CI residue 7 ILE Chi-restraints excluded: chain CI residue 21 ILE Chi-restraints excluded: chain AJ residue 28 TRP Chi-restraints excluded: chain AJ residue 56 SER Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 58 ASN Chi-restraints excluded: chain AK residue 6 VAL Chi-restraints excluded: chain BK residue 89 GLU Chi-restraints excluded: chain CK residue 7 ILE Chi-restraints excluded: chain AL residue 6 VAL Chi-restraints excluded: chain CL residue 21 ILE Chi-restraints excluded: chain CL residue 58 ASN Chi-restraints excluded: chain AM residue 5 GLN Chi-restraints excluded: chain AM residue 28 TRP Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BM residue 75 LEU Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain CM residue 21 ILE Chi-restraints excluded: chain CN residue 28 THR Chi-restraints excluded: chain BO residue 39 GLN Chi-restraints excluded: chain CO residue 21 ILE Chi-restraints excluded: chain AP residue 28 TRP Chi-restraints excluded: chain BP residue 89 GLU Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain AQ residue 56 SER Chi-restraints excluded: chain BQ residue 7 ILE Chi-restraints excluded: chain BQ residue 75 LEU Chi-restraints excluded: chain AR residue 6 VAL Chi-restraints excluded: chain AR residue 28 TRP Chi-restraints excluded: chain AR residue 56 SER Chi-restraints excluded: chain CR residue 58 ASN Chi-restraints excluded: chain AS residue 66 SER Chi-restraints excluded: chain BS residue 39 GLN Chi-restraints excluded: chain CS residue 21 ILE Chi-restraints excluded: chain AT residue 56 SER Chi-restraints excluded: chain CT residue 7 ILE Chi-restraints excluded: chain CT residue 28 THR Chi-restraints excluded: chain AV residue 6 VAL Chi-restraints excluded: chain AV residue 28 TRP Chi-restraints excluded: chain BV residue 89 GLU Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CV residue 28 THR Chi-restraints excluded: chain AW residue 28 TRP Chi-restraints excluded: chain AW residue 56 SER Chi-restraints excluded: chain BW residue 7 ILE Chi-restraints excluded: chain CW residue 7 ILE Chi-restraints excluded: chain CW residue 21 ILE Chi-restraints excluded: chain BX residue 89 GLU Chi-restraints excluded: chain CX residue 28 THR Chi-restraints excluded: chain AY residue 28 TRP Chi-restraints excluded: chain CY residue 21 ILE Chi-restraints excluded: chain CY residue 58 ASN Chi-restraints excluded: chain BZ residue 39 GLN Chi-restraints excluded: chain BZ residue 76 VAL Chi-restraints excluded: chain CZ residue 7 ILE Chi-restraints excluded: chain CZ residue 21 ILE Chi-restraints excluded: chain Aa residue 6 VAL Chi-restraints excluded: chain Ba residue 89 GLU Chi-restraints excluded: chain Ca residue 7 ILE Chi-restraints excluded: chain Bb residue 89 GLU Chi-restraints excluded: chain Cb residue 28 THR Chi-restraints excluded: chain Ac residue 5 GLN Chi-restraints excluded: chain Ac residue 28 TRP Chi-restraints excluded: chain Bc residue 7 ILE Chi-restraints excluded: chain Cc residue 7 ILE Chi-restraints excluded: chain Cc residue 21 ILE Chi-restraints excluded: chain Bd residue 76 VAL Chi-restraints excluded: chain Cd residue 7 ILE Chi-restraints excluded: chain Cd residue 21 ILE Chi-restraints excluded: chain Ae residue 56 SER Chi-restraints excluded: chain Ce residue 21 ILE Chi-restraints excluded: chain Ce residue 58 ASN Chi-restraints excluded: chain Af residue 6 VAL Chi-restraints excluded: chain Af residue 28 TRP Chi-restraints excluded: chain Bf residue 89 GLU Chi-restraints excluded: chain Cf residue 7 ILE Chi-restraints excluded: chain Ag residue 28 TRP Chi-restraints excluded: chain Ag residue 56 SER Chi-restraints excluded: chain Cg residue 21 ILE Chi-restraints excluded: chain Cg residue 58 ASN Chi-restraints excluded: chain Ah residue 6 VAL Chi-restraints excluded: chain Bh residue 76 VAL Chi-restraints excluded: chain Ch residue 7 ILE Chi-restraints excluded: chain Ch residue 21 ILE Chi-restraints excluded: chain Bi residue 7 ILE Chi-restraints excluded: chain Ci residue 7 ILE Chi-restraints excluded: chain Ci residue 21 ILE Chi-restraints excluded: chain Bj residue 89 GLU Chi-restraints excluded: chain Cj residue 7 ILE Chi-restraints excluded: chain Cj residue 28 THR Chi-restraints excluded: chain Ak residue 6 VAL Chi-restraints excluded: chain Ck residue 7 ILE Chi-restraints excluded: chain Ck residue 28 THR Chi-restraints excluded: chain Al residue 6 VAL Chi-restraints excluded: chain Bl residue 39 GLN Chi-restraints excluded: chain Bl residue 76 VAL Chi-restraints excluded: chain Cl residue 21 ILE Chi-restraints excluded: chain Am residue 28 TRP Chi-restraints excluded: chain Cm residue 21 ILE Chi-restraints excluded: chain Cm residue 58 ASN Chi-restraints excluded: chain Cn residue 7 ILE Chi-restraints excluded: chain Cn residue 28 THR Chi-restraints excluded: chain Ao residue 28 TRP Chi-restraints excluded: chain Ap residue 6 VAL Chi-restraints excluded: chain Ap residue 28 TRP Chi-restraints excluded: chain Bp residue 89 GLU Chi-restraints excluded: chain Cp residue 7 ILE Chi-restraints excluded: chain Cq residue 7 ILE Chi-restraints excluded: chain Cq residue 21 ILE Chi-restraints excluded: chain Ar residue 5 GLN Chi-restraints excluded: chain Ar residue 56 SER Chi-restraints excluded: chain Br residue 7 ILE Chi-restraints excluded: chain As residue 56 SER Chi-restraints excluded: chain Cs residue 21 ILE Chi-restraints excluded: chain Cs residue 58 ASN Chi-restraints excluded: chain At residue 56 SER Chi-restraints excluded: chain Bt residue 89 GLU Chi-restraints excluded: chain Ct residue 21 ILE Chi-restraints excluded: chain Ct residue 28 THR Chi-restraints excluded: chain Av residue 6 VAL Chi-restraints excluded: chain Av residue 28 TRP Chi-restraints excluded: chain Bv residue 89 GLU Chi-restraints excluded: chain Cv residue 7 ILE Chi-restraints excluded: chain Aw residue 28 TRP Chi-restraints excluded: chain Aw residue 56 SER Chi-restraints excluded: chain Bx residue 39 GLN Chi-restraints excluded: chain Cx residue 21 ILE Chi-restraints excluded: chain Cy residue 7 ILE Chi-restraints excluded: chain Cy residue 21 ILE Chi-restraints excluded: chain Cy residue 28 THR Chi-restraints excluded: chain Az residue 28 TRP Chi-restraints excluded: chain Bz residue 39 GLN Chi-restraints excluded: chain Cz residue 7 ILE Chi-restraints excluded: chain Cz residue 21 ILE Chi-restraints excluded: chain Cz residue 58 ASN Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain B0 residue 89 GLU Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C0 residue 28 THR Chi-restraints excluded: chain A1 residue 28 TRP Chi-restraints excluded: chain A1 residue 56 SER Chi-restraints excluded: chain B1 residue 39 GLN Chi-restraints excluded: chain C1 residue 21 ILE Chi-restraints excluded: chain C1 residue 58 ASN Chi-restraints excluded: chain C2 residue 7 ILE Chi-restraints excluded: chain C2 residue 28 THR Chi-restraints excluded: chain B3 residue 76 VAL Chi-restraints excluded: chain C3 residue 21 ILE Chi-restraints excluded: chain B4 residue 7 ILE Chi-restraints excluded: chain B4 residue 39 GLN Chi-restraints excluded: chain B4 residue 75 LEU Chi-restraints excluded: chain C4 residue 21 ILE Chi-restraints excluded: chain A5 residue 6 VAL Chi-restraints excluded: chain B5 residue 89 GLU Chi-restraints excluded: chain C5 residue 7 ILE Chi-restraints excluded: chain A6 residue 56 SER Chi-restraints excluded: chain B6 residue 89 GLU Chi-restraints excluded: chain C6 residue 21 ILE Chi-restraints excluded: chain C6 residue 28 THR Chi-restraints excluded: chain C7 residue 21 ILE Chi-restraints excluded: chain C7 residue 58 ASN Chi-restraints excluded: chain A8 residue 5 GLN Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain B8 residue 7 ILE Chi-restraints excluded: chain B8 residue 75 LEU Chi-restraints excluded: chain A9 residue 6 VAL Chi-restraints excluded: chain B9 residue 76 VAL Chi-restraints excluded: chain C9 residue 21 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 6.9990 chunk 1357 optimal weight: 20.0000 chunk 298 optimal weight: 8.9990 chunk 885 optimal weight: 10.0000 chunk 372 optimal weight: 9.9990 chunk 1509 optimal weight: 9.9990 chunk 1252 optimal weight: 1.9990 chunk 698 optimal weight: 6.9990 chunk 125 optimal weight: 10.0000 chunk 499 optimal weight: 9.9990 chunk 792 optimal weight: 0.9980 overall best weight: 5.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 5 GLN BC 39 GLN ** BC 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 39 GLN ** BG 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 39 GLN ** BO 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 39 GLN ** BZ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bx 90 ASN ** Bz 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 5 GLN B3 90 ASN B4 39 GLN ** B4 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8451 moved from start: 0.1057 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 116340 Z= 0.329 Angle : 0.627 9.256 157860 Z= 0.321 Chirality : 0.046 0.134 18900 Planarity : 0.004 0.033 20580 Dihedral : 4.325 18.548 17040 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 4.01 % Allowed : 18.05 % Favored : 77.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.07), residues: 15540 helix: 0.38 (0.07), residues: 4740 sheet: 0.53 (0.08), residues: 4980 loop : -0.94 (0.08), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRPAc 28 HIS 0.005 0.001 HISAY 21 PHE 0.011 0.001 PHEB4 40 TYR 0.012 0.002 TYRBK 45 ARG 0.009 0.000 ARGCx 83 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3171 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 2831 time to evaluate : 9.196 Fit side-chains REVERT: CG 75 LEU cc_start: 0.8726 (OUTLIER) cc_final: 0.8482 (pt) REVERT: Bf 89 GLU cc_start: 0.7229 (OUTLIER) cc_final: 0.6991 (mt-10) outliers start: 340 outliers final: 288 residues processed: 3021 average time/residue: 1.0816 time to fit residues: 5352.3021 Evaluate side-chains 3105 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 2815 time to evaluate : 9.018 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 6 VAL Chi-restraints excluded: chain AA residue 28 TRP Chi-restraints excluded: chain BA residue 39 GLN Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CA residue 28 THR Chi-restraints excluded: chain AB residue 6 VAL Chi-restraints excluded: chain BB residue 89 GLU Chi-restraints excluded: chain CB residue 15 ARG Chi-restraints excluded: chain CB residue 21 ILE Chi-restraints excluded: chain CB residue 28 THR Chi-restraints excluded: chain AC residue 6 VAL Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain BC residue 39 GLN Chi-restraints excluded: chain CC residue 21 ILE Chi-restraints excluded: chain CC residue 28 THR Chi-restraints excluded: chain AD residue 6 VAL Chi-restraints excluded: chain AD residue 28 TRP Chi-restraints excluded: chain AD residue 56 SER Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 21 ILE Chi-restraints excluded: chain CD residue 58 ASN Chi-restraints excluded: chain AE residue 6 VAL Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AE residue 56 SER Chi-restraints excluded: chain BE residue 7 ILE Chi-restraints excluded: chain BE residue 75 LEU Chi-restraints excluded: chain CE residue 7 ILE Chi-restraints excluded: chain CE residue 21 ILE Chi-restraints excluded: chain AF residue 6 VAL Chi-restraints excluded: chain BF residue 39 GLN Chi-restraints excluded: chain BF residue 89 GLU Chi-restraints excluded: chain CF residue 7 ILE Chi-restraints excluded: chain CF residue 28 THR Chi-restraints excluded: chain AG residue 6 VAL Chi-restraints excluded: chain BG residue 39 GLN Chi-restraints excluded: chain BG residue 76 VAL Chi-restraints excluded: chain CG residue 21 ILE Chi-restraints excluded: chain CG residue 75 LEU Chi-restraints excluded: chain AH residue 6 VAL Chi-restraints excluded: chain AH residue 56 SER Chi-restraints excluded: chain CH residue 15 ARG Chi-restraints excluded: chain CH residue 21 ILE Chi-restraints excluded: chain CH residue 28 THR Chi-restraints excluded: chain AI residue 5 GLN Chi-restraints excluded: chain AI residue 56 SER Chi-restraints excluded: chain BI residue 7 ILE Chi-restraints excluded: chain BI residue 75 LEU Chi-restraints excluded: chain CI residue 7 ILE Chi-restraints excluded: chain CI residue 21 ILE Chi-restraints excluded: chain AJ residue 6 VAL Chi-restraints excluded: chain AJ residue 28 TRP Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 21 ILE Chi-restraints excluded: chain CJ residue 58 ASN Chi-restraints excluded: chain AK residue 6 VAL Chi-restraints excluded: chain BK residue 39 GLN Chi-restraints excluded: chain BK residue 89 GLU Chi-restraints excluded: chain CK residue 7 ILE Chi-restraints excluded: chain AL residue 6 VAL Chi-restraints excluded: chain AL residue 56 SER Chi-restraints excluded: chain CL residue 21 ILE Chi-restraints excluded: chain CL residue 58 ASN Chi-restraints excluded: chain AM residue 5 GLN Chi-restraints excluded: chain AM residue 6 VAL Chi-restraints excluded: chain AM residue 28 TRP Chi-restraints excluded: chain AM residue 56 SER Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BM residue 75 LEU Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain CM residue 21 ILE Chi-restraints excluded: chain AN residue 6 VAL Chi-restraints excluded: chain CN residue 15 ARG Chi-restraints excluded: chain CN residue 21 ILE Chi-restraints excluded: chain CN residue 28 THR Chi-restraints excluded: chain AO residue 6 VAL Chi-restraints excluded: chain BO residue 39 GLN Chi-restraints excluded: chain BO residue 76 VAL Chi-restraints excluded: chain CO residue 21 ILE Chi-restraints excluded: chain CO residue 28 THR Chi-restraints excluded: chain AP residue 6 VAL Chi-restraints excluded: chain AP residue 28 TRP Chi-restraints excluded: chain BP residue 89 GLU Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain AQ residue 6 VAL Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain AQ residue 56 SER Chi-restraints excluded: chain BQ residue 7 ILE Chi-restraints excluded: chain BQ residue 75 LEU Chi-restraints excluded: chain AR residue 6 VAL Chi-restraints excluded: chain AR residue 28 TRP Chi-restraints excluded: chain CR residue 21 ILE Chi-restraints excluded: chain CR residue 58 ASN Chi-restraints excluded: chain AS residue 6 VAL Chi-restraints excluded: chain AS residue 66 SER Chi-restraints excluded: chain BS residue 39 GLN Chi-restraints excluded: chain BS residue 89 GLU Chi-restraints excluded: chain CS residue 21 ILE Chi-restraints excluded: chain AT residue 6 VAL Chi-restraints excluded: chain AT residue 56 SER Chi-restraints excluded: chain CT residue 7 ILE Chi-restraints excluded: chain CT residue 15 ARG Chi-restraints excluded: chain CT residue 28 THR Chi-restraints excluded: chain AV residue 6 VAL Chi-restraints excluded: chain AV residue 28 TRP Chi-restraints excluded: chain BV residue 89 GLU Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CV residue 21 ILE Chi-restraints excluded: chain CV residue 28 THR Chi-restraints excluded: chain AW residue 6 VAL Chi-restraints excluded: chain AW residue 28 TRP Chi-restraints excluded: chain BW residue 7 ILE Chi-restraints excluded: chain BW residue 75 LEU Chi-restraints excluded: chain CW residue 7 ILE Chi-restraints excluded: chain CW residue 21 ILE Chi-restraints excluded: chain AX residue 6 VAL Chi-restraints excluded: chain CX residue 15 ARG Chi-restraints excluded: chain CX residue 21 ILE Chi-restraints excluded: chain CX residue 28 THR Chi-restraints excluded: chain AY residue 6 VAL Chi-restraints excluded: chain AY residue 28 TRP Chi-restraints excluded: chain AY residue 56 SER Chi-restraints excluded: chain CY residue 21 ILE Chi-restraints excluded: chain CY residue 58 ASN Chi-restraints excluded: chain AZ residue 6 VAL Chi-restraints excluded: chain BZ residue 39 GLN Chi-restraints excluded: chain BZ residue 76 VAL Chi-restraints excluded: chain CZ residue 21 ILE Chi-restraints excluded: chain Aa residue 6 VAL Chi-restraints excluded: chain Ba residue 39 GLN Chi-restraints excluded: chain Ba residue 89 GLU Chi-restraints excluded: chain Ca residue 7 ILE Chi-restraints excluded: chain Ca residue 21 ILE Chi-restraints excluded: chain Ab residue 6 VAL Chi-restraints excluded: chain Bb residue 89 GLU Chi-restraints excluded: chain Cb residue 7 ILE Chi-restraints excluded: chain Cb residue 15 ARG Chi-restraints excluded: chain Cb residue 21 ILE Chi-restraints excluded: chain Cb residue 28 THR Chi-restraints excluded: chain Ac residue 5 GLN Chi-restraints excluded: chain Ac residue 28 TRP Chi-restraints excluded: chain Ac residue 56 SER Chi-restraints excluded: chain Bc residue 7 ILE Chi-restraints excluded: chain Bc residue 75 LEU Chi-restraints excluded: chain Cc residue 7 ILE Chi-restraints excluded: chain Cc residue 21 ILE Chi-restraints excluded: chain Ad residue 6 VAL Chi-restraints excluded: chain Bd residue 76 VAL Chi-restraints excluded: chain Cd residue 21 ILE Chi-restraints excluded: chain Ae residue 6 VAL Chi-restraints excluded: chain Ae residue 56 SER Chi-restraints excluded: chain Ce residue 21 ILE Chi-restraints excluded: chain Ce residue 58 ASN Chi-restraints excluded: chain Af residue 6 VAL Chi-restraints excluded: chain Af residue 28 TRP Chi-restraints excluded: chain Bf residue 39 GLN Chi-restraints excluded: chain Bf residue 89 GLU Chi-restraints excluded: chain Cf residue 7 ILE Chi-restraints excluded: chain Ag residue 6 VAL Chi-restraints excluded: chain Ag residue 28 TRP Chi-restraints excluded: chain Cg residue 21 ILE Chi-restraints excluded: chain Cg residue 58 ASN Chi-restraints excluded: chain Ah residue 6 VAL Chi-restraints excluded: chain Bh residue 76 VAL Chi-restraints excluded: chain Ch residue 7 ILE Chi-restraints excluded: chain Ch residue 21 ILE Chi-restraints excluded: chain Ch residue 28 THR Chi-restraints excluded: chain Ai residue 56 SER Chi-restraints excluded: chain Bi residue 7 ILE Chi-restraints excluded: chain Bi residue 75 LEU Chi-restraints excluded: chain Ci residue 7 ILE Chi-restraints excluded: chain Aj residue 6 VAL Chi-restraints excluded: chain Bj residue 89 GLU Chi-restraints excluded: chain Cj residue 7 ILE Chi-restraints excluded: chain Cj residue 15 ARG Chi-restraints excluded: chain Cj residue 21 ILE Chi-restraints excluded: chain Cj residue 28 THR Chi-restraints excluded: chain Ak residue 6 VAL Chi-restraints excluded: chain Bk residue 39 GLN Chi-restraints excluded: chain Ck residue 7 ILE Chi-restraints excluded: chain Ck residue 28 THR Chi-restraints excluded: chain Al residue 6 VAL Chi-restraints excluded: chain Bl residue 39 GLN Chi-restraints excluded: chain Bl residue 76 VAL Chi-restraints excluded: chain Cl residue 7 ILE Chi-restraints excluded: chain Cl residue 21 ILE Chi-restraints excluded: chain Am residue 6 VAL Chi-restraints excluded: chain Am residue 28 TRP Chi-restraints excluded: chain Am residue 56 SER Chi-restraints excluded: chain Cm residue 21 ILE Chi-restraints excluded: chain Cm residue 58 ASN Chi-restraints excluded: chain An residue 6 VAL Chi-restraints excluded: chain Cn residue 7 ILE Chi-restraints excluded: chain Cn residue 28 THR Chi-restraints excluded: chain Ao residue 28 TRP Chi-restraints excluded: chain Ao residue 56 SER Chi-restraints excluded: chain Bo residue 75 LEU Chi-restraints excluded: chain Ap residue 6 VAL Chi-restraints excluded: chain Ap residue 28 TRP Chi-restraints excluded: chain Bp residue 39 GLN Chi-restraints excluded: chain Bp residue 89 GLU Chi-restraints excluded: chain Cp residue 7 ILE Chi-restraints excluded: chain Cp residue 21 ILE Chi-restraints excluded: chain Aq residue 6 VAL Chi-restraints excluded: chain Cq residue 21 ILE Chi-restraints excluded: chain Ar residue 5 GLN Chi-restraints excluded: chain Ar residue 6 VAL Chi-restraints excluded: chain Br residue 7 ILE Chi-restraints excluded: chain Br residue 75 LEU Chi-restraints excluded: chain As residue 6 VAL Chi-restraints excluded: chain Cs residue 21 ILE Chi-restraints excluded: chain Cs residue 58 ASN Chi-restraints excluded: chain At residue 6 VAL Chi-restraints excluded: chain At residue 56 SER Chi-restraints excluded: chain Bt residue 89 GLU Chi-restraints excluded: chain Ct residue 15 ARG Chi-restraints excluded: chain Ct residue 21 ILE Chi-restraints excluded: chain Ct residue 28 THR Chi-restraints excluded: chain Av residue 6 VAL Chi-restraints excluded: chain Av residue 28 TRP Chi-restraints excluded: chain Bv residue 39 GLN Chi-restraints excluded: chain Bv residue 89 GLU Chi-restraints excluded: chain Cv residue 7 ILE Chi-restraints excluded: chain Cv residue 21 ILE Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 28 TRP Chi-restraints excluded: chain Aw residue 56 SER Chi-restraints excluded: chain Bw residue 75 LEU Chi-restraints excluded: chain Ax residue 6 VAL Chi-restraints excluded: chain Bx residue 39 GLN Chi-restraints excluded: chain Cx residue 21 ILE Chi-restraints excluded: chain Ay residue 6 VAL Chi-restraints excluded: chain Cy residue 15 ARG Chi-restraints excluded: chain Cy residue 21 ILE Chi-restraints excluded: chain Cy residue 28 THR Chi-restraints excluded: chain Az residue 6 VAL Chi-restraints excluded: chain Az residue 28 TRP Chi-restraints excluded: chain Az residue 56 SER Chi-restraints excluded: chain Bz residue 39 GLN Chi-restraints excluded: chain Cz residue 7 ILE Chi-restraints excluded: chain Cz residue 21 ILE Chi-restraints excluded: chain Cz residue 58 ASN Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain B0 residue 39 GLN Chi-restraints excluded: chain B0 residue 89 GLU Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C0 residue 28 THR Chi-restraints excluded: chain A1 residue 6 VAL Chi-restraints excluded: chain A1 residue 28 TRP Chi-restraints excluded: chain A1 residue 56 SER Chi-restraints excluded: chain B1 residue 39 GLN Chi-restraints excluded: chain C1 residue 21 ILE Chi-restraints excluded: chain C1 residue 58 ASN Chi-restraints excluded: chain A2 residue 6 VAL Chi-restraints excluded: chain C2 residue 15 ARG Chi-restraints excluded: chain C2 residue 21 ILE Chi-restraints excluded: chain C2 residue 28 THR Chi-restraints excluded: chain A3 residue 6 VAL Chi-restraints excluded: chain B3 residue 76 VAL Chi-restraints excluded: chain C3 residue 21 ILE Chi-restraints excluded: chain A4 residue 6 VAL Chi-restraints excluded: chain A4 residue 56 SER Chi-restraints excluded: chain B4 residue 7 ILE Chi-restraints excluded: chain B4 residue 75 LEU Chi-restraints excluded: chain C4 residue 21 ILE Chi-restraints excluded: chain A5 residue 6 VAL Chi-restraints excluded: chain A5 residue 45 ILE Chi-restraints excluded: chain B5 residue 39 GLN Chi-restraints excluded: chain B5 residue 89 GLU Chi-restraints excluded: chain C5 residue 7 ILE Chi-restraints excluded: chain A6 residue 56 SER Chi-restraints excluded: chain B6 residue 89 GLU Chi-restraints excluded: chain C6 residue 7 ILE Chi-restraints excluded: chain C6 residue 15 ARG Chi-restraints excluded: chain C6 residue 21 ILE Chi-restraints excluded: chain C6 residue 28 THR Chi-restraints excluded: chain A7 residue 6 VAL Chi-restraints excluded: chain A7 residue 56 SER Chi-restraints excluded: chain C7 residue 21 ILE Chi-restraints excluded: chain C7 residue 58 ASN Chi-restraints excluded: chain A8 residue 5 GLN Chi-restraints excluded: chain A8 residue 6 VAL Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 56 SER Chi-restraints excluded: chain B8 residue 7 ILE Chi-restraints excluded: chain B8 residue 75 LEU Chi-restraints excluded: chain A9 residue 6 VAL Chi-restraints excluded: chain B9 residue 76 VAL Chi-restraints excluded: chain C9 residue 21 ILE Chi-restraints excluded: chain C9 residue 28 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 3.9990 chunk 170 optimal weight: 4.9990 chunk 859 optimal weight: 6.9990 chunk 1102 optimal weight: 8.9990 chunk 854 optimal weight: 5.9990 chunk 1270 optimal weight: 9.9990 chunk 842 optimal weight: 8.9990 chunk 1503 optimal weight: 9.9990 chunk 940 optimal weight: 0.0670 chunk 916 optimal weight: 10.0000 chunk 694 optimal weight: 4.9990 overall best weight: 4.0126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: BC 39 GLN ** BC 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 39 GLN ** BG 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 39 GLN ** BO 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 39 GLN ** BZ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 90 ASN ** B4 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8437 moved from start: 0.1126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 116340 Z= 0.273 Angle : 0.594 9.061 157860 Z= 0.305 Chirality : 0.045 0.136 18900 Planarity : 0.004 0.034 20580 Dihedral : 4.255 17.846 17040 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 4.08 % Allowed : 18.74 % Favored : 77.18 % 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: -0.09 (0.07), residues: 15540 helix: 0.47 (0.07), residues: 4740 sheet: 0.53 (0.08), residues: 4980 loop : -0.92 (0.08), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRPAc 28 HIS 0.004 0.001 HISCM 85 PHE 0.009 0.001 PHEBp 40 TYR 0.009 0.001 TYRBK 45 ARG 0.009 0.000 ARGCp 83 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3194 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 2847 time to evaluate : 9.211 Fit side-chains REVERT: CG 69 GLU cc_start: 0.7694 (mm-30) cc_final: 0.7429 (mm-30) REVERT: BJ 32 GLU cc_start: 0.7125 (tp30) cc_final: 0.6841 (tp30) REVERT: Be 32 GLU cc_start: 0.7139 (tp30) cc_final: 0.6858 (tp30) REVERT: Bf 89 GLU cc_start: 0.7214 (OUTLIER) cc_final: 0.6980 (mt-10) REVERT: Cn 83 ARG cc_start: 0.7786 (mmm160) cc_final: 0.7578 (mmm160) REVERT: Bs 32 GLU cc_start: 0.7110 (tp30) cc_final: 0.6827 (tp30) REVERT: C2 15 ARG cc_start: 0.7461 (OUTLIER) cc_final: 0.7113 (ptp90) REVERT: C3 15 ARG cc_start: 0.7445 (OUTLIER) cc_final: 0.6860 (ptp90) outliers start: 347 outliers final: 292 residues processed: 3047 average time/residue: 1.0885 time to fit residues: 5441.1566 Evaluate side-chains 3137 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 2842 time to evaluate : 9.046 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 6 VAL Chi-restraints excluded: chain AA residue 28 TRP Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CA residue 28 THR Chi-restraints excluded: chain BB residue 89 GLU Chi-restraints excluded: chain CB residue 21 ILE Chi-restraints excluded: chain CB residue 28 THR Chi-restraints excluded: chain AC residue 6 VAL Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain BC residue 39 GLN Chi-restraints excluded: chain CC residue 21 ILE Chi-restraints excluded: chain CC residue 28 THR Chi-restraints excluded: chain AD residue 6 VAL Chi-restraints excluded: chain AD residue 28 TRP Chi-restraints excluded: chain AD residue 56 SER Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 21 ILE Chi-restraints excluded: chain CD residue 58 ASN Chi-restraints excluded: chain AE residue 6 VAL Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AE residue 56 SER Chi-restraints excluded: chain BE residue 7 ILE Chi-restraints excluded: chain BE residue 75 LEU Chi-restraints excluded: chain CE residue 7 ILE Chi-restraints excluded: chain CE residue 21 ILE Chi-restraints excluded: chain AF residue 6 VAL Chi-restraints excluded: chain BF residue 89 GLU Chi-restraints excluded: chain CF residue 7 ILE Chi-restraints excluded: chain CF residue 21 ILE Chi-restraints excluded: chain CF residue 28 THR Chi-restraints excluded: chain AG residue 6 VAL Chi-restraints excluded: chain BG residue 39 GLN Chi-restraints excluded: chain BG residue 76 VAL Chi-restraints excluded: chain CG residue 21 ILE Chi-restraints excluded: chain CG residue 28 THR Chi-restraints excluded: chain AH residue 6 VAL Chi-restraints excluded: chain AH residue 56 SER Chi-restraints excluded: chain CH residue 15 ARG Chi-restraints excluded: chain CH residue 21 ILE Chi-restraints excluded: chain CH residue 28 THR Chi-restraints excluded: chain AI residue 5 GLN Chi-restraints excluded: chain AI residue 6 VAL Chi-restraints excluded: chain BI residue 7 ILE Chi-restraints excluded: chain BI residue 75 LEU Chi-restraints excluded: chain CI residue 7 ILE Chi-restraints excluded: chain CI residue 21 ILE Chi-restraints excluded: chain AJ residue 6 VAL Chi-restraints excluded: chain AJ residue 28 TRP Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 21 ILE Chi-restraints excluded: chain CJ residue 58 ASN Chi-restraints excluded: chain AK residue 6 VAL Chi-restraints excluded: chain BK residue 89 GLU Chi-restraints excluded: chain CK residue 7 ILE Chi-restraints excluded: chain CK residue 21 ILE Chi-restraints excluded: chain CK residue 28 THR Chi-restraints excluded: chain AL residue 56 SER Chi-restraints excluded: chain CL residue 21 ILE Chi-restraints excluded: chain CL residue 58 ASN Chi-restraints excluded: chain AM residue 5 GLN Chi-restraints excluded: chain AM residue 6 VAL Chi-restraints excluded: chain AM residue 28 TRP Chi-restraints excluded: chain AM residue 56 SER Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BM residue 75 LEU Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain CM residue 21 ILE Chi-restraints excluded: chain AN residue 6 VAL Chi-restraints excluded: chain CN residue 15 ARG Chi-restraints excluded: chain CN residue 21 ILE Chi-restraints excluded: chain CN residue 28 THR Chi-restraints excluded: chain AO residue 6 VAL Chi-restraints excluded: chain BO residue 39 GLN Chi-restraints excluded: chain BO residue 76 VAL Chi-restraints excluded: chain BO residue 89 GLU Chi-restraints excluded: chain CO residue 7 ILE Chi-restraints excluded: chain CO residue 21 ILE Chi-restraints excluded: chain CO residue 28 THR Chi-restraints excluded: chain AP residue 6 VAL Chi-restraints excluded: chain AP residue 28 TRP Chi-restraints excluded: chain BP residue 89 GLU Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CP residue 21 ILE Chi-restraints excluded: chain AQ residue 6 VAL Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain BQ residue 7 ILE Chi-restraints excluded: chain BQ residue 75 LEU Chi-restraints excluded: chain AR residue 6 VAL Chi-restraints excluded: chain AR residue 28 TRP Chi-restraints excluded: chain AR residue 56 SER Chi-restraints excluded: chain CR residue 21 ILE Chi-restraints excluded: chain CR residue 58 ASN Chi-restraints excluded: chain AS residue 6 VAL Chi-restraints excluded: chain CS residue 21 ILE Chi-restraints excluded: chain AT residue 6 VAL Chi-restraints excluded: chain AT residue 56 SER Chi-restraints excluded: chain CT residue 15 ARG Chi-restraints excluded: chain CT residue 21 ILE Chi-restraints excluded: chain CT residue 28 THR Chi-restraints excluded: chain AV residue 6 VAL Chi-restraints excluded: chain AV residue 28 TRP Chi-restraints excluded: chain BV residue 39 GLN Chi-restraints excluded: chain BV residue 89 GLU Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CV residue 21 ILE Chi-restraints excluded: chain CV residue 28 THR Chi-restraints excluded: chain AW residue 6 VAL Chi-restraints excluded: chain AW residue 28 TRP Chi-restraints excluded: chain AW residue 56 SER Chi-restraints excluded: chain BW residue 7 ILE Chi-restraints excluded: chain CW residue 7 ILE Chi-restraints excluded: chain CW residue 21 ILE Chi-restraints excluded: chain AX residue 6 VAL Chi-restraints excluded: chain CX residue 15 ARG Chi-restraints excluded: chain CX residue 21 ILE Chi-restraints excluded: chain CX residue 28 THR Chi-restraints excluded: chain AY residue 6 VAL Chi-restraints excluded: chain AY residue 28 TRP Chi-restraints excluded: chain AY residue 56 SER Chi-restraints excluded: chain CY residue 21 ILE Chi-restraints excluded: chain CY residue 58 ASN Chi-restraints excluded: chain AZ residue 6 VAL Chi-restraints excluded: chain BZ residue 39 GLN Chi-restraints excluded: chain BZ residue 76 VAL Chi-restraints excluded: chain CZ residue 21 ILE Chi-restraints excluded: chain Aa residue 6 VAL Chi-restraints excluded: chain Ba residue 89 GLU Chi-restraints excluded: chain Ca residue 7 ILE Chi-restraints excluded: chain Ca residue 21 ILE Chi-restraints excluded: chain Ca residue 28 THR Chi-restraints excluded: chain Ab residue 6 VAL Chi-restraints excluded: chain Bb residue 89 GLU Chi-restraints excluded: chain Cb residue 15 ARG Chi-restraints excluded: chain Cb residue 21 ILE Chi-restraints excluded: chain Cb residue 28 THR Chi-restraints excluded: chain Ac residue 5 GLN Chi-restraints excluded: chain Ac residue 6 VAL Chi-restraints excluded: chain Ac residue 28 TRP Chi-restraints excluded: chain Ac residue 56 SER Chi-restraints excluded: chain Bc residue 7 ILE Chi-restraints excluded: chain Cc residue 7 ILE Chi-restraints excluded: chain Cc residue 21 ILE Chi-restraints excluded: chain Ad residue 6 VAL Chi-restraints excluded: chain Bd residue 76 VAL Chi-restraints excluded: chain Cd residue 21 ILE Chi-restraints excluded: chain Cd residue 28 THR Chi-restraints excluded: chain Ae residue 6 VAL Chi-restraints excluded: chain Ce residue 21 ILE Chi-restraints excluded: chain Ce residue 58 ASN Chi-restraints excluded: chain Af residue 6 VAL Chi-restraints excluded: chain Af residue 28 TRP Chi-restraints excluded: chain Bf residue 39 GLN Chi-restraints excluded: chain Bf residue 89 GLU Chi-restraints excluded: chain Cf residue 7 ILE Chi-restraints excluded: chain Cf residue 21 ILE Chi-restraints excluded: chain Cf residue 28 THR Chi-restraints excluded: chain Ag residue 6 VAL Chi-restraints excluded: chain Ag residue 28 TRP Chi-restraints excluded: chain Ag residue 56 SER Chi-restraints excluded: chain Cg residue 21 ILE Chi-restraints excluded: chain Cg residue 58 ASN Chi-restraints excluded: chain Ah residue 6 VAL Chi-restraints excluded: chain Bh residue 76 VAL Chi-restraints excluded: chain Ch residue 7 ILE Chi-restraints excluded: chain Ch residue 21 ILE Chi-restraints excluded: chain Ch residue 28 THR Chi-restraints excluded: chain Ai residue 6 VAL Chi-restraints excluded: chain Ai residue 56 SER Chi-restraints excluded: chain Bi residue 7 ILE Chi-restraints excluded: chain Bi residue 75 LEU Chi-restraints excluded: chain Ci residue 7 ILE Chi-restraints excluded: chain Ci residue 21 ILE Chi-restraints excluded: chain Aj residue 6 VAL Chi-restraints excluded: chain Bj residue 89 GLU Chi-restraints excluded: chain Cj residue 7 ILE Chi-restraints excluded: chain Cj residue 15 ARG Chi-restraints excluded: chain Cj residue 21 ILE Chi-restraints excluded: chain Cj residue 28 THR Chi-restraints excluded: chain Ak residue 6 VAL Chi-restraints excluded: chain Ck residue 7 ILE Chi-restraints excluded: chain Ck residue 21 ILE Chi-restraints excluded: chain Ck residue 28 THR Chi-restraints excluded: chain Al residue 6 VAL Chi-restraints excluded: chain Bl residue 39 GLN Chi-restraints excluded: chain Bl residue 76 VAL Chi-restraints excluded: chain Cl residue 7 ILE Chi-restraints excluded: chain Cl residue 21 ILE Chi-restraints excluded: chain Am residue 6 VAL Chi-restraints excluded: chain Am residue 28 TRP Chi-restraints excluded: chain Am residue 56 SER Chi-restraints excluded: chain Cm residue 21 ILE Chi-restraints excluded: chain Cm residue 58 ASN Chi-restraints excluded: chain Cn residue 7 ILE Chi-restraints excluded: chain Cn residue 15 ARG Chi-restraints excluded: chain Cn residue 21 ILE Chi-restraints excluded: chain Cn residue 28 THR Chi-restraints excluded: chain Ao residue 5 GLN Chi-restraints excluded: chain Ao residue 28 TRP Chi-restraints excluded: chain Ao residue 56 SER Chi-restraints excluded: chain Ap residue 6 VAL Chi-restraints excluded: chain Ap residue 28 TRP Chi-restraints excluded: chain Bp residue 89 GLU Chi-restraints excluded: chain Cp residue 7 ILE Chi-restraints excluded: chain Cp residue 28 THR Chi-restraints excluded: chain Aq residue 6 VAL Chi-restraints excluded: chain Cq residue 21 ILE Chi-restraints excluded: chain Cq residue 28 THR Chi-restraints excluded: chain Ar residue 5 GLN Chi-restraints excluded: chain Ar residue 56 SER Chi-restraints excluded: chain Br residue 7 ILE Chi-restraints excluded: chain As residue 6 VAL Chi-restraints excluded: chain As residue 56 SER Chi-restraints excluded: chain Cs residue 21 ILE Chi-restraints excluded: chain Cs residue 58 ASN Chi-restraints excluded: chain At residue 6 VAL Chi-restraints excluded: chain At residue 56 SER Chi-restraints excluded: chain Bt residue 89 GLU Chi-restraints excluded: chain Ct residue 15 ARG Chi-restraints excluded: chain Ct residue 21 ILE Chi-restraints excluded: chain Ct residue 28 THR Chi-restraints excluded: chain Av residue 6 VAL Chi-restraints excluded: chain Av residue 28 TRP Chi-restraints excluded: chain Bv residue 89 GLU Chi-restraints excluded: chain Cv residue 7 ILE Chi-restraints excluded: chain Cv residue 21 ILE Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 28 TRP Chi-restraints excluded: chain Aw residue 56 SER Chi-restraints excluded: chain Bw residue 75 LEU Chi-restraints excluded: chain Ax residue 6 VAL Chi-restraints excluded: chain Bx residue 39 GLN Chi-restraints excluded: chain Cx residue 21 ILE Chi-restraints excluded: chain Cx residue 28 THR Chi-restraints excluded: chain Ay residue 6 VAL Chi-restraints excluded: chain Cy residue 15 ARG Chi-restraints excluded: chain Cy residue 21 ILE Chi-restraints excluded: chain Cy residue 28 THR Chi-restraints excluded: chain Az residue 6 VAL Chi-restraints excluded: chain Az residue 28 TRP Chi-restraints excluded: chain Az residue 56 SER Chi-restraints excluded: chain Bz residue 39 GLN Chi-restraints excluded: chain Cz residue 7 ILE Chi-restraints excluded: chain Cz residue 21 ILE Chi-restraints excluded: chain Cz residue 58 ASN Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain B0 residue 39 GLN Chi-restraints excluded: chain B0 residue 89 GLU Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C0 residue 21 ILE Chi-restraints excluded: chain C0 residue 28 THR Chi-restraints excluded: chain A1 residue 6 VAL Chi-restraints excluded: chain A1 residue 28 TRP Chi-restraints excluded: chain B1 residue 39 GLN Chi-restraints excluded: chain C1 residue 21 ILE Chi-restraints excluded: chain C1 residue 58 ASN Chi-restraints excluded: chain C2 residue 7 ILE Chi-restraints excluded: chain C2 residue 15 ARG Chi-restraints excluded: chain C2 residue 21 ILE Chi-restraints excluded: chain C2 residue 28 THR Chi-restraints excluded: chain A3 residue 6 VAL Chi-restraints excluded: chain B3 residue 76 VAL Chi-restraints excluded: chain B3 residue 90 ASN Chi-restraints excluded: chain C3 residue 15 ARG Chi-restraints excluded: chain C3 residue 21 ILE Chi-restraints excluded: chain A4 residue 6 VAL Chi-restraints excluded: chain A4 residue 56 SER Chi-restraints excluded: chain B4 residue 7 ILE Chi-restraints excluded: chain C4 residue 21 ILE Chi-restraints excluded: chain A5 residue 6 VAL Chi-restraints excluded: chain B5 residue 7 ILE Chi-restraints excluded: chain B5 residue 39 GLN Chi-restraints excluded: chain B5 residue 89 GLU Chi-restraints excluded: chain C5 residue 7 ILE Chi-restraints excluded: chain C5 residue 21 ILE Chi-restraints excluded: chain C5 residue 28 THR Chi-restraints excluded: chain A6 residue 6 VAL Chi-restraints excluded: chain A6 residue 56 SER Chi-restraints excluded: chain B6 residue 89 GLU Chi-restraints excluded: chain C6 residue 15 ARG Chi-restraints excluded: chain C6 residue 21 ILE Chi-restraints excluded: chain C6 residue 28 THR Chi-restraints excluded: chain A7 residue 6 VAL Chi-restraints excluded: chain A7 residue 56 SER Chi-restraints excluded: chain C7 residue 21 ILE Chi-restraints excluded: chain C7 residue 58 ASN Chi-restraints excluded: chain A8 residue 5 GLN Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 56 SER Chi-restraints excluded: chain B8 residue 7 ILE Chi-restraints excluded: chain B8 residue 76 VAL Chi-restraints excluded: chain A9 residue 6 VAL Chi-restraints excluded: chain B9 residue 76 VAL Chi-restraints excluded: chain C9 residue 7 ILE Chi-restraints excluded: chain C9 residue 21 ILE Chi-restraints excluded: chain C9 residue 28 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 10.0000 chunk 600 optimal weight: 0.9980 chunk 898 optimal weight: 5.9990 chunk 452 optimal weight: 6.9990 chunk 295 optimal weight: 7.9990 chunk 291 optimal weight: 8.9990 chunk 955 optimal weight: 4.9990 chunk 1024 optimal weight: 2.9990 chunk 743 optimal weight: 0.3980 chunk 140 optimal weight: 2.9990 chunk 1181 optimal weight: 7.9990 overall best weight: 2.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 5 GLN BC 39 GLN ** BC 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 39 GLN ** BZ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ba 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 5 GLN ** Bi 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 5 GLN ** B4 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8408 moved from start: 0.1274 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 116340 Z= 0.203 Angle : 0.551 8.282 157860 Z= 0.285 Chirality : 0.044 0.139 18900 Planarity : 0.004 0.035 20580 Dihedral : 4.100 16.192 17040 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 7.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 3.74 % Allowed : 19.19 % Favored : 77.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.13 (0.07), residues: 15540 helix: 0.70 (0.08), residues: 4740 sheet: 0.81 (0.08), residues: 4800 loop : -0.96 (0.08), residues: 6000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRPAE 28 HIS 0.003 0.001 HISCM 85 PHE 0.008 0.001 PHEBp 40 TYR 0.007 0.001 TYRBK 45 ARG 0.009 0.000 ARGCx 83 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3199 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 309 poor density : 2890 time to evaluate : 9.129 Fit side-chains REVERT: BJ 32 GLU cc_start: 0.7103 (tp30) cc_final: 0.6827 (tp30) REVERT: CO 15 ARG cc_start: 0.7377 (OUTLIER) cc_final: 0.6785 (ptp90) REVERT: CR 15 ARG cc_start: 0.7516 (OUTLIER) cc_final: 0.6767 (ptp90) REVERT: CX 15 ARG cc_start: 0.7412 (OUTLIER) cc_final: 0.7117 (ptp90) REVERT: CY 15 ARG cc_start: 0.7496 (OUTLIER) cc_final: 0.6692 (ptp90) REVERT: Be 32 GLU cc_start: 0.7114 (tp30) cc_final: 0.6836 (tp30) REVERT: Ce 15 ARG cc_start: 0.7487 (OUTLIER) cc_final: 0.6691 (ptp90) REVERT: Bf 89 GLU cc_start: 0.7198 (OUTLIER) cc_final: 0.6952 (mt-10) REVERT: Cg 15 ARG cc_start: 0.7503 (OUTLIER) cc_final: 0.6690 (ptp90) REVERT: Cl 15 ARG cc_start: 0.7396 (OUTLIER) cc_final: 0.6725 (ptp90) REVERT: Cm 15 ARG cc_start: 0.7517 (OUTLIER) cc_final: 0.6735 (ptp90) REVERT: Cn 15 ARG cc_start: 0.7439 (OUTLIER) cc_final: 0.7037 (ptp90) REVERT: Cn 83 ARG cc_start: 0.7740 (mmm160) cc_final: 0.7534 (mmm160) REVERT: Co 15 ARG cc_start: 0.7469 (OUTLIER) cc_final: 0.7185 (ptp90) REVERT: Bs 32 GLU cc_start: 0.7088 (tp30) cc_final: 0.6811 (tp30) REVERT: Cs 15 ARG cc_start: 0.7495 (OUTLIER) cc_final: 0.6685 (ptp90) REVERT: Ct 15 ARG cc_start: 0.7416 (OUTLIER) cc_final: 0.7123 (ptp90) outliers start: 309 outliers final: 258 residues processed: 3052 average time/residue: 1.1344 time to fit residues: 5679.6109 Evaluate side-chains 3148 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 271 poor density : 2877 time to evaluate : 9.021 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 28 TRP Chi-restraints excluded: chain AA residue 45 ILE Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CA residue 28 THR Chi-restraints excluded: chain AB residue 6 VAL Chi-restraints excluded: chain BB residue 89 GLU Chi-restraints excluded: chain CB residue 7 ILE Chi-restraints excluded: chain CB residue 15 ARG Chi-restraints excluded: chain CB residue 21 ILE Chi-restraints excluded: chain CB residue 28 THR Chi-restraints excluded: chain AC residue 6 VAL Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain BC residue 39 GLN Chi-restraints excluded: chain CC residue 21 ILE Chi-restraints excluded: chain CC residue 28 THR Chi-restraints excluded: chain AD residue 6 VAL Chi-restraints excluded: chain AD residue 28 TRP Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 21 ILE Chi-restraints excluded: chain CD residue 58 ASN Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain BE residue 7 ILE Chi-restraints excluded: chain CE residue 7 ILE Chi-restraints excluded: chain CE residue 21 ILE Chi-restraints excluded: chain BF residue 89 GLU Chi-restraints excluded: chain CF residue 7 ILE Chi-restraints excluded: chain CF residue 21 ILE Chi-restraints excluded: chain CF residue 28 THR Chi-restraints excluded: chain AG residue 6 VAL Chi-restraints excluded: chain BG residue 76 VAL Chi-restraints excluded: chain CG residue 7 ILE Chi-restraints excluded: chain CG residue 21 ILE Chi-restraints excluded: chain AH residue 6 VAL Chi-restraints excluded: chain AH residue 56 SER Chi-restraints excluded: chain CH residue 15 ARG Chi-restraints excluded: chain CH residue 21 ILE Chi-restraints excluded: chain CH residue 28 THR Chi-restraints excluded: chain AI residue 5 GLN Chi-restraints excluded: chain AI residue 6 VAL Chi-restraints excluded: chain BI residue 7 ILE Chi-restraints excluded: chain CI residue 7 ILE Chi-restraints excluded: chain CI residue 21 ILE Chi-restraints excluded: chain AJ residue 6 VAL Chi-restraints excluded: chain AJ residue 28 TRP Chi-restraints excluded: chain AJ residue 56 SER Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 21 ILE Chi-restraints excluded: chain CJ residue 58 ASN Chi-restraints excluded: chain AK residue 45 ILE Chi-restraints excluded: chain BK residue 89 GLU Chi-restraints excluded: chain CK residue 7 ILE Chi-restraints excluded: chain CK residue 21 ILE Chi-restraints excluded: chain CK residue 28 THR Chi-restraints excluded: chain AL residue 6 VAL Chi-restraints excluded: chain AL residue 56 SER Chi-restraints excluded: chain CL residue 21 ILE Chi-restraints excluded: chain CL residue 58 ASN Chi-restraints excluded: chain AM residue 5 GLN Chi-restraints excluded: chain AM residue 28 TRP Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain CM residue 21 ILE Chi-restraints excluded: chain CN residue 7 ILE Chi-restraints excluded: chain CN residue 15 ARG Chi-restraints excluded: chain CN residue 21 ILE Chi-restraints excluded: chain CN residue 28 THR Chi-restraints excluded: chain AO residue 6 VAL Chi-restraints excluded: chain CO residue 7 ILE Chi-restraints excluded: chain CO residue 15 ARG Chi-restraints excluded: chain CO residue 21 ILE Chi-restraints excluded: chain CO residue 28 THR Chi-restraints excluded: chain AP residue 6 VAL Chi-restraints excluded: chain AP residue 28 TRP Chi-restraints excluded: chain BP residue 89 GLU Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CP residue 21 ILE Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain BQ residue 7 ILE Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain AR residue 28 TRP Chi-restraints excluded: chain CR residue 15 ARG Chi-restraints excluded: chain CR residue 21 ILE Chi-restraints excluded: chain CR residue 58 ASN Chi-restraints excluded: chain AS residue 6 VAL Chi-restraints excluded: chain AS residue 66 SER Chi-restraints excluded: chain CS residue 21 ILE Chi-restraints excluded: chain AT residue 6 VAL Chi-restraints excluded: chain AT residue 56 SER Chi-restraints excluded: chain CT residue 15 ARG Chi-restraints excluded: chain CT residue 21 ILE Chi-restraints excluded: chain CT residue 28 THR Chi-restraints excluded: chain AV residue 6 VAL Chi-restraints excluded: chain AV residue 28 TRP Chi-restraints excluded: chain BV residue 89 GLU Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CV residue 21 ILE Chi-restraints excluded: chain CV residue 28 THR Chi-restraints excluded: chain AW residue 28 TRP Chi-restraints excluded: chain BW residue 7 ILE Chi-restraints excluded: chain CW residue 7 ILE Chi-restraints excluded: chain CW residue 21 ILE Chi-restraints excluded: chain AX residue 6 VAL Chi-restraints excluded: chain CX residue 15 ARG Chi-restraints excluded: chain CX residue 21 ILE Chi-restraints excluded: chain CX residue 28 THR Chi-restraints excluded: chain AY residue 6 VAL Chi-restraints excluded: chain AY residue 28 TRP Chi-restraints excluded: chain AY residue 56 SER Chi-restraints excluded: chain CY residue 15 ARG Chi-restraints excluded: chain CY residue 21 ILE Chi-restraints excluded: chain CY residue 58 ASN Chi-restraints excluded: chain AZ residue 6 VAL Chi-restraints excluded: chain BZ residue 39 GLN Chi-restraints excluded: chain BZ residue 76 VAL Chi-restraints excluded: chain CZ residue 21 ILE Chi-restraints excluded: chain CZ residue 28 THR Chi-restraints excluded: chain Aa residue 6 VAL Chi-restraints excluded: chain Ba residue 89 GLU Chi-restraints excluded: chain Ca residue 7 ILE Chi-restraints excluded: chain Ca residue 21 ILE Chi-restraints excluded: chain Ab residue 6 VAL Chi-restraints excluded: chain Bb residue 89 GLU Chi-restraints excluded: chain Cb residue 15 ARG Chi-restraints excluded: chain Cb residue 21 ILE Chi-restraints excluded: chain Cb residue 28 THR Chi-restraints excluded: chain Ac residue 5 GLN Chi-restraints excluded: chain Ac residue 6 VAL Chi-restraints excluded: chain Ac residue 28 TRP Chi-restraints excluded: chain Bc residue 7 ILE Chi-restraints excluded: chain Cc residue 7 ILE Chi-restraints excluded: chain Cc residue 21 ILE Chi-restraints excluded: chain Ad residue 6 VAL Chi-restraints excluded: chain Bd residue 76 VAL Chi-restraints excluded: chain Cd residue 21 ILE Chi-restraints excluded: chain Ae residue 6 VAL Chi-restraints excluded: chain Ce residue 15 ARG Chi-restraints excluded: chain Ce residue 21 ILE Chi-restraints excluded: chain Ce residue 58 ASN Chi-restraints excluded: chain Af residue 6 VAL Chi-restraints excluded: chain Af residue 28 TRP Chi-restraints excluded: chain Bf residue 89 GLU Chi-restraints excluded: chain Cf residue 7 ILE Chi-restraints excluded: chain Cf residue 21 ILE Chi-restraints excluded: chain Ag residue 6 VAL Chi-restraints excluded: chain Ag residue 28 TRP Chi-restraints excluded: chain Ag residue 56 SER Chi-restraints excluded: chain Cg residue 15 ARG Chi-restraints excluded: chain Cg residue 21 ILE Chi-restraints excluded: chain Cg residue 58 ASN Chi-restraints excluded: chain Bh residue 76 VAL Chi-restraints excluded: chain Ch residue 7 ILE Chi-restraints excluded: chain Ch residue 21 ILE Chi-restraints excluded: chain Ch residue 28 THR Chi-restraints excluded: chain Ai residue 6 VAL Chi-restraints excluded: chain Bi residue 7 ILE Chi-restraints excluded: chain Ci residue 7 ILE Chi-restraints excluded: chain Ci residue 21 ILE Chi-restraints excluded: chain Aj residue 6 VAL Chi-restraints excluded: chain Bj residue 89 GLU Chi-restraints excluded: chain Cj residue 7 ILE Chi-restraints excluded: chain Cj residue 21 ILE Chi-restraints excluded: chain Cj residue 28 THR Chi-restraints excluded: chain Ck residue 7 ILE Chi-restraints excluded: chain Ck residue 21 ILE Chi-restraints excluded: chain Ck residue 28 THR Chi-restraints excluded: chain Bl residue 76 VAL Chi-restraints excluded: chain Cl residue 7 ILE Chi-restraints excluded: chain Cl residue 15 ARG Chi-restraints excluded: chain Cl residue 21 ILE Chi-restraints excluded: chain Am residue 6 VAL Chi-restraints excluded: chain Am residue 28 TRP Chi-restraints excluded: chain Am residue 56 SER Chi-restraints excluded: chain Cm residue 15 ARG Chi-restraints excluded: chain Cm residue 21 ILE Chi-restraints excluded: chain Cm residue 58 ASN Chi-restraints excluded: chain An residue 6 VAL Chi-restraints excluded: chain Cn residue 7 ILE Chi-restraints excluded: chain Cn residue 15 ARG Chi-restraints excluded: chain Cn residue 21 ILE Chi-restraints excluded: chain Cn residue 28 THR Chi-restraints excluded: chain Ao residue 28 TRP Chi-restraints excluded: chain Co residue 15 ARG Chi-restraints excluded: chain Ap residue 6 VAL Chi-restraints excluded: chain Ap residue 28 TRP Chi-restraints excluded: chain Bp residue 89 GLU Chi-restraints excluded: chain Cp residue 7 ILE Chi-restraints excluded: chain Cp residue 21 ILE Chi-restraints excluded: chain Cp residue 28 THR Chi-restraints excluded: chain Aq residue 6 VAL Chi-restraints excluded: chain Cq residue 21 ILE Chi-restraints excluded: chain Ar residue 5 GLN Chi-restraints excluded: chain Ar residue 6 VAL Chi-restraints excluded: chain Ar residue 56 SER Chi-restraints excluded: chain Br residue 7 ILE Chi-restraints excluded: chain As residue 6 VAL Chi-restraints excluded: chain Cs residue 15 ARG Chi-restraints excluded: chain Cs residue 21 ILE Chi-restraints excluded: chain Cs residue 58 ASN Chi-restraints excluded: chain At residue 56 SER Chi-restraints excluded: chain Bt residue 89 GLU Chi-restraints excluded: chain Ct residue 7 ILE Chi-restraints excluded: chain Ct residue 15 ARG Chi-restraints excluded: chain Ct residue 21 ILE Chi-restraints excluded: chain Ct residue 28 THR Chi-restraints excluded: chain Av residue 6 VAL Chi-restraints excluded: chain Av residue 28 TRP Chi-restraints excluded: chain Bv residue 89 GLU Chi-restraints excluded: chain Cv residue 7 ILE Chi-restraints excluded: chain Cv residue 21 ILE Chi-restraints excluded: chain Cv residue 28 THR Chi-restraints excluded: chain Aw residue 28 TRP Chi-restraints excluded: chain Bw residue 7 ILE Chi-restraints excluded: chain Ax residue 6 VAL Chi-restraints excluded: chain Cx residue 21 ILE Chi-restraints excluded: chain Ay residue 6 VAL Chi-restraints excluded: chain Cy residue 21 ILE Chi-restraints excluded: chain Cy residue 28 THR Chi-restraints excluded: chain Az residue 6 VAL Chi-restraints excluded: chain Az residue 28 TRP Chi-restraints excluded: chain Az residue 56 SER Chi-restraints excluded: chain Bz residue 39 GLN Chi-restraints excluded: chain Cz residue 7 ILE Chi-restraints excluded: chain Cz residue 21 ILE Chi-restraints excluded: chain Cz residue 58 ASN Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain B0 residue 89 GLU Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C0 residue 21 ILE Chi-restraints excluded: chain C0 residue 28 THR Chi-restraints excluded: chain A1 residue 6 VAL Chi-restraints excluded: chain A1 residue 28 TRP Chi-restraints excluded: chain B1 residue 39 GLN Chi-restraints excluded: chain C1 residue 21 ILE Chi-restraints excluded: chain C1 residue 58 ASN Chi-restraints excluded: chain A2 residue 6 VAL Chi-restraints excluded: chain C2 residue 21 ILE Chi-restraints excluded: chain C2 residue 28 THR Chi-restraints excluded: chain A3 residue 6 VAL Chi-restraints excluded: chain B3 residue 76 VAL Chi-restraints excluded: chain C3 residue 7 ILE Chi-restraints excluded: chain C3 residue 21 ILE Chi-restraints excluded: chain A4 residue 6 VAL Chi-restraints excluded: chain A4 residue 56 SER Chi-restraints excluded: chain B4 residue 7 ILE Chi-restraints excluded: chain C4 residue 7 ILE Chi-restraints excluded: chain C4 residue 21 ILE Chi-restraints excluded: chain A5 residue 6 VAL Chi-restraints excluded: chain B5 residue 7 ILE Chi-restraints excluded: chain B5 residue 89 GLU Chi-restraints excluded: chain C5 residue 7 ILE Chi-restraints excluded: chain C5 residue 21 ILE Chi-restraints excluded: chain C5 residue 28 THR Chi-restraints excluded: chain A6 residue 56 SER Chi-restraints excluded: chain B6 residue 89 GLU Chi-restraints excluded: chain C6 residue 7 ILE Chi-restraints excluded: chain C6 residue 21 ILE Chi-restraints excluded: chain C6 residue 28 THR Chi-restraints excluded: chain A7 residue 6 VAL Chi-restraints excluded: chain A7 residue 56 SER Chi-restraints excluded: chain C7 residue 21 ILE Chi-restraints excluded: chain C7 residue 58 ASN Chi-restraints excluded: chain A8 residue 5 GLN Chi-restraints excluded: chain A8 residue 6 VAL Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 56 SER Chi-restraints excluded: chain B8 residue 7 ILE Chi-restraints excluded: chain C8 residue 7 ILE Chi-restraints excluded: chain B9 residue 76 VAL Chi-restraints excluded: chain C9 residue 7 ILE Chi-restraints excluded: chain C9 residue 21 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 9.9990 chunk 1440 optimal weight: 5.9990 chunk 1314 optimal weight: 10.0000 chunk 1401 optimal weight: 0.7980 chunk 843 optimal weight: 9.9990 chunk 610 optimal weight: 10.0000 chunk 1100 optimal weight: 20.0000 chunk 429 optimal weight: 7.9990 chunk 1266 optimal weight: 4.9990 chunk 1325 optimal weight: 5.9990 chunk 1396 optimal weight: 1.9990 overall best weight: 3.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: BC 39 GLN ** BC 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 39 GLN ** BG 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 39 GLN ** BO 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 39 GLN ** BZ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8429 moved from start: 0.1233 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 116340 Z= 0.269 Angle : 0.594 9.224 157860 Z= 0.306 Chirality : 0.045 0.141 18900 Planarity : 0.004 0.038 20580 Dihedral : 4.171 17.687 17040 Min Nonbonded Distance : 2.207 Molprobity Statistics. All-atom Clashscore : 7.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.14 % Favored : 97.86 % Rotamer: Outliers : 4.01 % Allowed : 19.01 % Favored : 76.98 % 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: 0.00 (0.07), residues: 15540 helix: 0.62 (0.08), residues: 4740 sheet: 0.54 (0.08), residues: 4980 loop : -0.91 (0.08), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRPAW 28 HIS 0.004 0.001 HISCQ 85 PHE 0.009 0.001 PHEBf 40 TYR 0.010 0.001 TYRBK 45 ARG 0.009 0.000 ARGCx 83 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3179 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 2840 time to evaluate : 9.227 Fit side-chains REVERT: CD 15 ARG cc_start: 0.7490 (OUTLIER) cc_final: 0.6675 (ptp90) REVERT: CG 15 ARG cc_start: 0.7385 (OUTLIER) cc_final: 0.6773 (ptp90) REVERT: BJ 32 GLU cc_start: 0.7154 (tp30) cc_final: 0.6924 (tp30) REVERT: CJ 15 ARG cc_start: 0.7478 (OUTLIER) cc_final: 0.6677 (ptp90) REVERT: CL 15 ARG cc_start: 0.7518 (OUTLIER) cc_final: 0.6671 (ptp90) REVERT: CO 15 ARG cc_start: 0.7401 (OUTLIER) cc_final: 0.6858 (ptp90) REVERT: CR 15 ARG cc_start: 0.7540 (OUTLIER) cc_final: 0.6771 (ptp90) REVERT: CS 15 ARG cc_start: 0.7433 (OUTLIER) cc_final: 0.6809 (ptp90) REVERT: CY 15 ARG cc_start: 0.7507 (OUTLIER) cc_final: 0.6753 (ptp90) REVERT: CZ 15 ARG cc_start: 0.7413 (OUTLIER) cc_final: 0.6804 (ptp90) REVERT: Ca 15 ARG cc_start: 0.7472 (ptp90) cc_final: 0.7242 (ptp90) REVERT: Be 32 GLU cc_start: 0.7165 (tp30) cc_final: 0.6934 (tp30) REVERT: Ce 15 ARG cc_start: 0.7514 (OUTLIER) cc_final: 0.6690 (ptp90) REVERT: Bf 89 GLU cc_start: 0.7179 (OUTLIER) cc_final: 0.6936 (mt-10) REVERT: Cg 15 ARG cc_start: 0.7537 (OUTLIER) cc_final: 0.6732 (ptp90) REVERT: Cl 15 ARG cc_start: 0.7428 (OUTLIER) cc_final: 0.6887 (ptp90) REVERT: Cm 15 ARG cc_start: 0.7525 (OUTLIER) cc_final: 0.6722 (ptp90) REVERT: Co 15 ARG cc_start: 0.7534 (OUTLIER) cc_final: 0.7244 (ptp90) REVERT: Cq 15 ARG cc_start: 0.7432 (OUTLIER) cc_final: 0.6804 (ptp90) REVERT: Bs 32 GLU cc_start: 0.7141 (tp30) cc_final: 0.6911 (tp30) REVERT: Cs 15 ARG cc_start: 0.7517 (OUTLIER) cc_final: 0.6709 (ptp90) REVERT: Cx 15 ARG cc_start: 0.7438 (OUTLIER) cc_final: 0.6817 (ptp90) REVERT: C1 15 ARG cc_start: 0.7523 (OUTLIER) cc_final: 0.6665 (ptp90) REVERT: C3 15 ARG cc_start: 0.7417 (OUTLIER) cc_final: 0.6819 (ptp90) REVERT: C7 15 ARG cc_start: 0.7486 (OUTLIER) cc_final: 0.6696 (ptp90) REVERT: C9 15 ARG cc_start: 0.7407 (OUTLIER) cc_final: 0.6803 (ptp90) outliers start: 339 outliers final: 290 residues processed: 3023 average time/residue: 1.1651 time to fit residues: 5810.6082 Evaluate side-chains 3155 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 312 poor density : 2843 time to evaluate : 9.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 6 VAL Chi-restraints excluded: chain AA residue 28 TRP Chi-restraints excluded: chain AA residue 45 ILE Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CA residue 28 THR Chi-restraints excluded: chain AB residue 6 VAL Chi-restraints excluded: chain BB residue 89 GLU Chi-restraints excluded: chain CB residue 15 ARG Chi-restraints excluded: chain CB residue 21 ILE Chi-restraints excluded: chain CB residue 28 THR Chi-restraints excluded: chain AC residue 6 VAL Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain BC residue 39 GLN Chi-restraints excluded: chain CC residue 21 ILE Chi-restraints excluded: chain CC residue 28 THR Chi-restraints excluded: chain AD residue 6 VAL Chi-restraints excluded: chain AD residue 28 TRP Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 15 ARG Chi-restraints excluded: chain CD residue 21 ILE Chi-restraints excluded: chain CD residue 58 ASN Chi-restraints excluded: chain AE residue 6 VAL Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain BE residue 7 ILE Chi-restraints excluded: chain BE residue 75 LEU Chi-restraints excluded: chain CE residue 7 ILE Chi-restraints excluded: chain CE residue 21 ILE Chi-restraints excluded: chain AF residue 6 VAL Chi-restraints excluded: chain BF residue 89 GLU Chi-restraints excluded: chain CF residue 7 ILE Chi-restraints excluded: chain CF residue 21 ILE Chi-restraints excluded: chain CF residue 28 THR Chi-restraints excluded: chain AG residue 6 VAL Chi-restraints excluded: chain BG residue 39 GLN Chi-restraints excluded: chain BG residue 76 VAL Chi-restraints excluded: chain CG residue 7 ILE Chi-restraints excluded: chain CG residue 15 ARG Chi-restraints excluded: chain CG residue 21 ILE Chi-restraints excluded: chain AH residue 6 VAL Chi-restraints excluded: chain AH residue 56 SER Chi-restraints excluded: chain CH residue 15 ARG Chi-restraints excluded: chain CH residue 21 ILE Chi-restraints excluded: chain CH residue 28 THR Chi-restraints excluded: chain AI residue 5 GLN Chi-restraints excluded: chain AI residue 6 VAL Chi-restraints excluded: chain BI residue 7 ILE Chi-restraints excluded: chain CI residue 7 ILE Chi-restraints excluded: chain CI residue 21 ILE Chi-restraints excluded: chain AJ residue 6 VAL Chi-restraints excluded: chain AJ residue 28 TRP Chi-restraints excluded: chain AJ residue 56 SER Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 15 ARG Chi-restraints excluded: chain CJ residue 21 ILE Chi-restraints excluded: chain CJ residue 58 ASN Chi-restraints excluded: chain AK residue 6 VAL Chi-restraints excluded: chain AK residue 45 ILE Chi-restraints excluded: chain BK residue 89 GLU Chi-restraints excluded: chain CK residue 7 ILE Chi-restraints excluded: chain CK residue 21 ILE Chi-restraints excluded: chain CK residue 28 THR Chi-restraints excluded: chain AL residue 6 VAL Chi-restraints excluded: chain AL residue 56 SER Chi-restraints excluded: chain CL residue 15 ARG Chi-restraints excluded: chain CL residue 21 ILE Chi-restraints excluded: chain CL residue 58 ASN Chi-restraints excluded: chain AM residue 5 GLN Chi-restraints excluded: chain AM residue 6 VAL Chi-restraints excluded: chain AM residue 28 TRP Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BM residue 75 LEU Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain CM residue 21 ILE Chi-restraints excluded: chain AN residue 6 VAL Chi-restraints excluded: chain CN residue 15 ARG Chi-restraints excluded: chain CN residue 21 ILE Chi-restraints excluded: chain CN residue 28 THR Chi-restraints excluded: chain AO residue 6 VAL Chi-restraints excluded: chain BO residue 39 GLN Chi-restraints excluded: chain BO residue 76 VAL Chi-restraints excluded: chain CO residue 7 ILE Chi-restraints excluded: chain CO residue 15 ARG Chi-restraints excluded: chain CO residue 21 ILE Chi-restraints excluded: chain CO residue 28 THR Chi-restraints excluded: chain AP residue 6 VAL Chi-restraints excluded: chain AP residue 28 TRP Chi-restraints excluded: chain BP residue 89 GLU Chi-restraints excluded: chain CP residue 21 ILE Chi-restraints excluded: chain CP residue 28 THR Chi-restraints excluded: chain AQ residue 6 VAL Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain BQ residue 7 ILE Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain AR residue 28 TRP Chi-restraints excluded: chain AR residue 56 SER Chi-restraints excluded: chain CR residue 15 ARG Chi-restraints excluded: chain CR residue 21 ILE Chi-restraints excluded: chain CR residue 58 ASN Chi-restraints excluded: chain AS residue 6 VAL Chi-restraints excluded: chain AS residue 66 SER Chi-restraints excluded: chain CS residue 15 ARG Chi-restraints excluded: chain CS residue 21 ILE Chi-restraints excluded: chain CS residue 28 THR Chi-restraints excluded: chain AT residue 6 VAL Chi-restraints excluded: chain AT residue 56 SER Chi-restraints excluded: chain CT residue 15 ARG Chi-restraints excluded: chain CT residue 21 ILE Chi-restraints excluded: chain CT residue 28 THR Chi-restraints excluded: chain AV residue 6 VAL Chi-restraints excluded: chain AV residue 28 TRP Chi-restraints excluded: chain BV residue 89 GLU Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CV residue 21 ILE Chi-restraints excluded: chain CV residue 28 THR Chi-restraints excluded: chain AW residue 6 VAL Chi-restraints excluded: chain AW residue 28 TRP Chi-restraints excluded: chain AW residue 56 SER Chi-restraints excluded: chain BW residue 7 ILE Chi-restraints excluded: chain CW residue 7 ILE Chi-restraints excluded: chain CW residue 21 ILE Chi-restraints excluded: chain AX residue 6 VAL Chi-restraints excluded: chain CX residue 15 ARG Chi-restraints excluded: chain CX residue 21 ILE Chi-restraints excluded: chain CX residue 28 THR Chi-restraints excluded: chain AY residue 6 VAL Chi-restraints excluded: chain AY residue 28 TRP Chi-restraints excluded: chain AY residue 56 SER Chi-restraints excluded: chain CY residue 15 ARG Chi-restraints excluded: chain CY residue 21 ILE Chi-restraints excluded: chain CY residue 58 ASN Chi-restraints excluded: chain AZ residue 6 VAL Chi-restraints excluded: chain BZ residue 39 GLN Chi-restraints excluded: chain BZ residue 76 VAL Chi-restraints excluded: chain CZ residue 15 ARG Chi-restraints excluded: chain CZ residue 21 ILE Chi-restraints excluded: chain CZ residue 28 THR Chi-restraints excluded: chain Aa residue 6 VAL Chi-restraints excluded: chain Ba residue 89 GLU Chi-restraints excluded: chain Ca residue 7 ILE Chi-restraints excluded: chain Ca residue 21 ILE Chi-restraints excluded: chain Ab residue 6 VAL Chi-restraints excluded: chain Bb residue 89 GLU Chi-restraints excluded: chain Cb residue 15 ARG Chi-restraints excluded: chain Cb residue 21 ILE Chi-restraints excluded: chain Cb residue 28 THR Chi-restraints excluded: chain Ac residue 5 GLN Chi-restraints excluded: chain Ac residue 6 VAL Chi-restraints excluded: chain Ac residue 28 TRP Chi-restraints excluded: chain Ac residue 56 SER Chi-restraints excluded: chain Bc residue 7 ILE Chi-restraints excluded: chain Cc residue 7 ILE Chi-restraints excluded: chain Cc residue 21 ILE Chi-restraints excluded: chain Ad residue 6 VAL Chi-restraints excluded: chain Bd residue 76 VAL Chi-restraints excluded: chain Cd residue 21 ILE Chi-restraints excluded: chain Ae residue 6 VAL Chi-restraints excluded: chain Ae residue 56 SER Chi-restraints excluded: chain Ce residue 15 ARG Chi-restraints excluded: chain Ce residue 21 ILE Chi-restraints excluded: chain Ce residue 58 ASN Chi-restraints excluded: chain Af residue 6 VAL Chi-restraints excluded: chain Af residue 28 TRP Chi-restraints excluded: chain Af residue 45 ILE Chi-restraints excluded: chain Bf residue 89 GLU Chi-restraints excluded: chain Cf residue 7 ILE Chi-restraints excluded: chain Cf residue 21 ILE Chi-restraints excluded: chain Cf residue 28 THR Chi-restraints excluded: chain Ag residue 6 VAL Chi-restraints excluded: chain Ag residue 28 TRP Chi-restraints excluded: chain Ag residue 56 SER Chi-restraints excluded: chain Cg residue 15 ARG Chi-restraints excluded: chain Cg residue 21 ILE Chi-restraints excluded: chain Cg residue 58 ASN Chi-restraints excluded: chain Bh residue 76 VAL Chi-restraints excluded: chain Ch residue 21 ILE Chi-restraints excluded: chain Ch residue 28 THR Chi-restraints excluded: chain Ai residue 6 VAL Chi-restraints excluded: chain Bi residue 7 ILE Chi-restraints excluded: chain Bi residue 75 LEU Chi-restraints excluded: chain Ci residue 7 ILE Chi-restraints excluded: chain Ci residue 21 ILE Chi-restraints excluded: chain Aj residue 6 VAL Chi-restraints excluded: chain Bj residue 89 GLU Chi-restraints excluded: chain Cj residue 15 ARG Chi-restraints excluded: chain Cj residue 21 ILE Chi-restraints excluded: chain Cj residue 28 THR Chi-restraints excluded: chain Ak residue 6 VAL Chi-restraints excluded: chain Ck residue 21 ILE Chi-restraints excluded: chain Ck residue 28 THR Chi-restraints excluded: chain Bl residue 76 VAL Chi-restraints excluded: chain Cl residue 15 ARG Chi-restraints excluded: chain Cl residue 21 ILE Chi-restraints excluded: chain Am residue 6 VAL Chi-restraints excluded: chain Am residue 28 TRP Chi-restraints excluded: chain Am residue 56 SER Chi-restraints excluded: chain Cm residue 15 ARG Chi-restraints excluded: chain Cm residue 21 ILE Chi-restraints excluded: chain Cm residue 58 ASN Chi-restraints excluded: chain An residue 6 VAL Chi-restraints excluded: chain Bn residue 89 GLU Chi-restraints excluded: chain Cn residue 7 ILE Chi-restraints excluded: chain Cn residue 15 ARG Chi-restraints excluded: chain Cn residue 21 ILE Chi-restraints excluded: chain Cn residue 28 THR Chi-restraints excluded: chain Ao residue 28 TRP Chi-restraints excluded: chain Ao residue 56 SER Chi-restraints excluded: chain Co residue 15 ARG Chi-restraints excluded: chain Ap residue 6 VAL Chi-restraints excluded: chain Ap residue 28 TRP Chi-restraints excluded: chain Bp residue 89 GLU Chi-restraints excluded: chain Cp residue 7 ILE Chi-restraints excluded: chain Cp residue 21 ILE Chi-restraints excluded: chain Cp residue 28 THR Chi-restraints excluded: chain Aq residue 6 VAL Chi-restraints excluded: chain Cq residue 15 ARG Chi-restraints excluded: chain Cq residue 21 ILE Chi-restraints excluded: chain Cq residue 28 THR Chi-restraints excluded: chain Ar residue 5 GLN Chi-restraints excluded: chain Ar residue 6 VAL Chi-restraints excluded: chain Ar residue 56 SER Chi-restraints excluded: chain Br residue 7 ILE Chi-restraints excluded: chain As residue 6 VAL Chi-restraints excluded: chain As residue 56 SER Chi-restraints excluded: chain Cs residue 15 ARG Chi-restraints excluded: chain Cs residue 21 ILE Chi-restraints excluded: chain Cs residue 58 ASN Chi-restraints excluded: chain At residue 6 VAL Chi-restraints excluded: chain At residue 56 SER Chi-restraints excluded: chain Bt residue 89 GLU Chi-restraints excluded: chain Ct residue 15 ARG Chi-restraints excluded: chain Ct residue 21 ILE Chi-restraints excluded: chain Ct residue 28 THR Chi-restraints excluded: chain Av residue 6 VAL Chi-restraints excluded: chain Av residue 28 TRP Chi-restraints excluded: chain Bv residue 89 GLU Chi-restraints excluded: chain Cv residue 7 ILE Chi-restraints excluded: chain Cv residue 21 ILE Chi-restraints excluded: chain Cv residue 28 THR Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 28 TRP Chi-restraints excluded: chain Bw residue 7 ILE Chi-restraints excluded: chain Ax residue 6 VAL Chi-restraints excluded: chain Cx residue 15 ARG Chi-restraints excluded: chain Cx residue 21 ILE Chi-restraints excluded: chain Ay residue 6 VAL Chi-restraints excluded: chain Cy residue 15 ARG Chi-restraints excluded: chain Cy residue 21 ILE Chi-restraints excluded: chain Cy residue 28 THR Chi-restraints excluded: chain Az residue 6 VAL Chi-restraints excluded: chain Az residue 28 TRP Chi-restraints excluded: chain Az residue 56 SER Chi-restraints excluded: chain Bz residue 39 GLN Chi-restraints excluded: chain Cz residue 7 ILE Chi-restraints excluded: chain Cz residue 21 ILE Chi-restraints excluded: chain Cz residue 58 ASN Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A0 residue 45 ILE Chi-restraints excluded: chain B0 residue 89 GLU Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C0 residue 21 ILE Chi-restraints excluded: chain C0 residue 28 THR Chi-restraints excluded: chain A1 residue 6 VAL Chi-restraints excluded: chain A1 residue 28 TRP Chi-restraints excluded: chain A1 residue 56 SER Chi-restraints excluded: chain B1 residue 39 GLN Chi-restraints excluded: chain C1 residue 15 ARG Chi-restraints excluded: chain C1 residue 21 ILE Chi-restraints excluded: chain C1 residue 58 ASN Chi-restraints excluded: chain A2 residue 6 VAL Chi-restraints excluded: chain C2 residue 15 ARG Chi-restraints excluded: chain C2 residue 21 ILE Chi-restraints excluded: chain C2 residue 28 THR Chi-restraints excluded: chain A3 residue 6 VAL Chi-restraints excluded: chain B3 residue 76 VAL Chi-restraints excluded: chain C3 residue 15 ARG Chi-restraints excluded: chain C3 residue 21 ILE Chi-restraints excluded: chain A4 residue 6 VAL Chi-restraints excluded: chain A4 residue 56 SER Chi-restraints excluded: chain B4 residue 7 ILE Chi-restraints excluded: chain B4 residue 75 LEU Chi-restraints excluded: chain C4 residue 7 ILE Chi-restraints excluded: chain C4 residue 21 ILE Chi-restraints excluded: chain A5 residue 6 VAL Chi-restraints excluded: chain A5 residue 45 ILE Chi-restraints excluded: chain B5 residue 89 GLU Chi-restraints excluded: chain C5 residue 7 ILE Chi-restraints excluded: chain C5 residue 21 ILE Chi-restraints excluded: chain C5 residue 28 THR Chi-restraints excluded: chain A6 residue 6 VAL Chi-restraints excluded: chain A6 residue 56 SER Chi-restraints excluded: chain B6 residue 89 GLU Chi-restraints excluded: chain C6 residue 15 ARG Chi-restraints excluded: chain C6 residue 21 ILE Chi-restraints excluded: chain C6 residue 28 THR Chi-restraints excluded: chain A7 residue 6 VAL Chi-restraints excluded: chain A7 residue 56 SER Chi-restraints excluded: chain C7 residue 15 ARG Chi-restraints excluded: chain C7 residue 21 ILE Chi-restraints excluded: chain C7 residue 58 ASN Chi-restraints excluded: chain A8 residue 5 GLN Chi-restraints excluded: chain A8 residue 6 VAL Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 56 SER Chi-restraints excluded: chain B8 residue 7 ILE Chi-restraints excluded: chain B8 residue 75 LEU Chi-restraints excluded: chain C8 residue 7 ILE Chi-restraints excluded: chain A9 residue 6 VAL Chi-restraints excluded: chain B9 residue 76 VAL Chi-restraints excluded: chain C9 residue 7 ILE Chi-restraints excluded: chain C9 residue 15 ARG Chi-restraints excluded: chain C9 residue 21 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 0.9990 chunk 1481 optimal weight: 7.9990 chunk 904 optimal weight: 9.9990 chunk 702 optimal weight: 2.9990 chunk 1029 optimal weight: 10.0000 chunk 1554 optimal weight: 9.9990 chunk 1430 optimal weight: 4.9990 chunk 1237 optimal weight: 0.6980 chunk 128 optimal weight: 9.9990 chunk 955 optimal weight: 2.9990 chunk 758 optimal weight: 0.0980 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: BC 39 GLN ** BC 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 39 GLN ** BG 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 39 GLN ** BO 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 39 GLN ** BZ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8424 moved from start: 0.1248 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.142 116340 Z= 0.228 Angle : 0.667 59.199 157860 Z= 0.356 Chirality : 0.044 0.428 18900 Planarity : 0.004 0.123 20580 Dihedral : 4.155 17.754 17040 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 7.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.82 % Allowed : 19.35 % Favored : 76.83 % 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: 0.01 (0.07), residues: 15540 helix: 0.65 (0.08), residues: 4740 sheet: 0.53 (0.08), residues: 4980 loop : -0.93 (0.08), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRPAV 28 HIS 0.004 0.001 HISAx 21 PHE 0.009 0.001 PHEBG 40 TYR 0.009 0.001 TYRBK 45 ARG 0.011 0.000 ARGCN 83 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3149 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 318 poor density : 2831 time to evaluate : 9.197 Fit side-chains REVERT: CC 15 ARG cc_start: 0.7413 (OUTLIER) cc_final: 0.6779 (ptp90) REVERT: CD 15 ARG cc_start: 0.7483 (OUTLIER) cc_final: 0.6675 (ptp90) REVERT: CG 15 ARG cc_start: 0.7402 (OUTLIER) cc_final: 0.6780 (ptp90) REVERT: BJ 32 GLU cc_start: 0.7149 (tp30) cc_final: 0.6921 (tp30) REVERT: CJ 15 ARG cc_start: 0.7468 (OUTLIER) cc_final: 0.6637 (ptp90) REVERT: CO 15 ARG cc_start: 0.7396 (OUTLIER) cc_final: 0.6862 (ptp90) REVERT: CR 15 ARG cc_start: 0.7533 (OUTLIER) cc_final: 0.6762 (ptp90) REVERT: CS 15 ARG cc_start: 0.7424 (OUTLIER) cc_final: 0.6804 (ptp90) REVERT: CY 15 ARG cc_start: 0.7511 (OUTLIER) cc_final: 0.6755 (ptp90) REVERT: CZ 15 ARG cc_start: 0.7404 (OUTLIER) cc_final: 0.6790 (ptp90) REVERT: Ba 89 GLU cc_start: 0.7228 (OUTLIER) cc_final: 0.6981 (mt-10) REVERT: Be 32 GLU cc_start: 0.7168 (tp30) cc_final: 0.6940 (tp30) REVERT: Ce 15 ARG cc_start: 0.7501 (OUTLIER) cc_final: 0.6686 (ptp90) REVERT: Bf 89 GLU cc_start: 0.7171 (OUTLIER) cc_final: 0.6930 (mt-10) REVERT: Cg 15 ARG cc_start: 0.7528 (OUTLIER) cc_final: 0.6728 (ptp90) REVERT: Ch 15 ARG cc_start: 0.7425 (OUTLIER) cc_final: 0.6801 (ptp90) REVERT: Cl 15 ARG cc_start: 0.7432 (OUTLIER) cc_final: 0.6900 (ptp90) REVERT: Cm 15 ARG cc_start: 0.7516 (OUTLIER) cc_final: 0.6727 (ptp90) REVERT: Cn 15 ARG cc_start: 0.7440 (OUTLIER) cc_final: 0.7129 (ptp90) REVERT: Cn 83 ARG cc_start: 0.7810 (mmm160) cc_final: 0.7551 (mmm160) REVERT: Co 15 ARG cc_start: 0.7525 (OUTLIER) cc_final: 0.7236 (ptp90) REVERT: Cq 15 ARG cc_start: 0.7424 (OUTLIER) cc_final: 0.6792 (ptp90) REVERT: Bs 32 GLU cc_start: 0.7130 (tp30) cc_final: 0.6907 (tp30) REVERT: Cs 15 ARG cc_start: 0.7508 (OUTLIER) cc_final: 0.6701 (ptp90) REVERT: Ct 15 ARG cc_start: 0.7422 (OUTLIER) cc_final: 0.7126 (ptp90) REVERT: Cx 15 ARG cc_start: 0.7431 (OUTLIER) cc_final: 0.6807 (ptp90) REVERT: C3 15 ARG cc_start: 0.7409 (OUTLIER) cc_final: 0.6812 (ptp90) REVERT: C7 15 ARG cc_start: 0.7473 (OUTLIER) cc_final: 0.6697 (ptp90) REVERT: C9 15 ARG cc_start: 0.7398 (OUTLIER) cc_final: 0.6793 (ptp90) outliers start: 318 outliers final: 283 residues processed: 3007 average time/residue: 1.1057 time to fit residues: 5446.8234 Evaluate side-chains 3140 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 2832 time to evaluate : 9.036 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 6 VAL Chi-restraints excluded: chain AA residue 28 TRP Chi-restraints excluded: chain AA residue 45 ILE Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CA residue 28 THR Chi-restraints excluded: chain AB residue 6 VAL Chi-restraints excluded: chain BB residue 89 GLU Chi-restraints excluded: chain CB residue 15 ARG Chi-restraints excluded: chain CB residue 21 ILE Chi-restraints excluded: chain CB residue 28 THR Chi-restraints excluded: chain AC residue 6 VAL Chi-restraints excluded: chain AC residue 28 TRP Chi-restraints excluded: chain CC residue 15 ARG Chi-restraints excluded: chain CC residue 21 ILE Chi-restraints excluded: chain CC residue 28 THR Chi-restraints excluded: chain AD residue 6 VAL Chi-restraints excluded: chain AD residue 28 TRP Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 15 ARG Chi-restraints excluded: chain CD residue 21 ILE Chi-restraints excluded: chain CD residue 58 ASN Chi-restraints excluded: chain AE residue 6 VAL Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain BE residue 7 ILE Chi-restraints excluded: chain BE residue 75 LEU Chi-restraints excluded: chain CE residue 7 ILE Chi-restraints excluded: chain CE residue 21 ILE Chi-restraints excluded: chain AF residue 6 VAL Chi-restraints excluded: chain AF residue 45 ILE Chi-restraints excluded: chain BF residue 89 GLU Chi-restraints excluded: chain CF residue 7 ILE Chi-restraints excluded: chain CF residue 21 ILE Chi-restraints excluded: chain CF residue 28 THR Chi-restraints excluded: chain AG residue 6 VAL Chi-restraints excluded: chain BG residue 76 VAL Chi-restraints excluded: chain CG residue 7 ILE Chi-restraints excluded: chain CG residue 15 ARG Chi-restraints excluded: chain CG residue 21 ILE Chi-restraints excluded: chain AH residue 6 VAL Chi-restraints excluded: chain AH residue 56 SER Chi-restraints excluded: chain CH residue 15 ARG Chi-restraints excluded: chain CH residue 21 ILE Chi-restraints excluded: chain CH residue 28 THR Chi-restraints excluded: chain AI residue 5 GLN Chi-restraints excluded: chain AI residue 6 VAL Chi-restraints excluded: chain BI residue 7 ILE Chi-restraints excluded: chain CI residue 7 ILE Chi-restraints excluded: chain CI residue 21 ILE Chi-restraints excluded: chain AJ residue 6 VAL Chi-restraints excluded: chain AJ residue 28 TRP Chi-restraints excluded: chain AJ residue 56 SER Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 15 ARG Chi-restraints excluded: chain CJ residue 21 ILE Chi-restraints excluded: chain CJ residue 58 ASN Chi-restraints excluded: chain AK residue 6 VAL Chi-restraints excluded: chain AK residue 45 ILE Chi-restraints excluded: chain BK residue 89 GLU Chi-restraints excluded: chain CK residue 7 ILE Chi-restraints excluded: chain CK residue 21 ILE Chi-restraints excluded: chain CK residue 28 THR Chi-restraints excluded: chain AL residue 6 VAL Chi-restraints excluded: chain AL residue 56 SER Chi-restraints excluded: chain CL residue 21 ILE Chi-restraints excluded: chain CL residue 58 ASN Chi-restraints excluded: chain AM residue 5 GLN Chi-restraints excluded: chain AM residue 6 VAL Chi-restraints excluded: chain AM residue 28 TRP Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain CM residue 21 ILE Chi-restraints excluded: chain AN residue 6 VAL Chi-restraints excluded: chain CN residue 15 ARG Chi-restraints excluded: chain CN residue 21 ILE Chi-restraints excluded: chain CN residue 28 THR Chi-restraints excluded: chain AO residue 6 VAL Chi-restraints excluded: chain BO residue 89 GLU Chi-restraints excluded: chain CO residue 7 ILE Chi-restraints excluded: chain CO residue 15 ARG Chi-restraints excluded: chain CO residue 21 ILE Chi-restraints excluded: chain CO residue 28 THR Chi-restraints excluded: chain AP residue 6 VAL Chi-restraints excluded: chain AP residue 28 TRP Chi-restraints excluded: chain AP residue 45 ILE Chi-restraints excluded: chain BP residue 89 GLU Chi-restraints excluded: chain CP residue 21 ILE Chi-restraints excluded: chain CP residue 28 THR Chi-restraints excluded: chain AQ residue 6 VAL Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain BQ residue 7 ILE Chi-restraints excluded: chain CQ residue 7 ILE Chi-restraints excluded: chain AR residue 6 VAL Chi-restraints excluded: chain AR residue 28 TRP Chi-restraints excluded: chain CR residue 15 ARG Chi-restraints excluded: chain CR residue 21 ILE Chi-restraints excluded: chain CR residue 58 ASN Chi-restraints excluded: chain AS residue 6 VAL Chi-restraints excluded: chain AS residue 66 SER Chi-restraints excluded: chain CS residue 15 ARG Chi-restraints excluded: chain CS residue 21 ILE Chi-restraints excluded: chain CS residue 28 THR Chi-restraints excluded: chain AT residue 6 VAL Chi-restraints excluded: chain AT residue 56 SER Chi-restraints excluded: chain CT residue 15 ARG Chi-restraints excluded: chain CT residue 21 ILE Chi-restraints excluded: chain CT residue 28 THR Chi-restraints excluded: chain AV residue 6 VAL Chi-restraints excluded: chain AV residue 28 TRP Chi-restraints excluded: chain AV residue 45 ILE Chi-restraints excluded: chain BV residue 89 GLU Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CV residue 21 ILE Chi-restraints excluded: chain CV residue 28 THR Chi-restraints excluded: chain AW residue 6 VAL Chi-restraints excluded: chain AW residue 28 TRP Chi-restraints excluded: chain BW residue 7 ILE Chi-restraints excluded: chain CW residue 7 ILE Chi-restraints excluded: chain CW residue 21 ILE Chi-restraints excluded: chain AX residue 6 VAL Chi-restraints excluded: chain CX residue 15 ARG Chi-restraints excluded: chain CX residue 21 ILE Chi-restraints excluded: chain CX residue 28 THR Chi-restraints excluded: chain AY residue 6 VAL Chi-restraints excluded: chain AY residue 28 TRP Chi-restraints excluded: chain AY residue 56 SER Chi-restraints excluded: chain CY residue 15 ARG Chi-restraints excluded: chain CY residue 21 ILE Chi-restraints excluded: chain CY residue 58 ASN Chi-restraints excluded: chain AZ residue 6 VAL Chi-restraints excluded: chain BZ residue 76 VAL Chi-restraints excluded: chain CZ residue 15 ARG Chi-restraints excluded: chain CZ residue 21 ILE Chi-restraints excluded: chain CZ residue 28 THR Chi-restraints excluded: chain Aa residue 6 VAL Chi-restraints excluded: chain Ba residue 89 GLU Chi-restraints excluded: chain Ca residue 7 ILE Chi-restraints excluded: chain Ca residue 21 ILE Chi-restraints excluded: chain Ab residue 6 VAL Chi-restraints excluded: chain Bb residue 89 GLU Chi-restraints excluded: chain Cb residue 15 ARG Chi-restraints excluded: chain Cb residue 21 ILE Chi-restraints excluded: chain Cb residue 28 THR Chi-restraints excluded: chain Ac residue 5 GLN Chi-restraints excluded: chain Ac residue 6 VAL Chi-restraints excluded: chain Ac residue 28 TRP Chi-restraints excluded: chain Bc residue 7 ILE Chi-restraints excluded: chain Cc residue 7 ILE Chi-restraints excluded: chain Cc residue 21 ILE Chi-restraints excluded: chain Ad residue 6 VAL Chi-restraints excluded: chain Bd residue 76 VAL Chi-restraints excluded: chain Cd residue 21 ILE Chi-restraints excluded: chain Ae residue 6 VAL Chi-restraints excluded: chain Ce residue 15 ARG Chi-restraints excluded: chain Ce residue 21 ILE Chi-restraints excluded: chain Ce residue 58 ASN Chi-restraints excluded: chain Af residue 6 VAL Chi-restraints excluded: chain Af residue 28 TRP Chi-restraints excluded: chain Af residue 45 ILE Chi-restraints excluded: chain Bf residue 89 GLU Chi-restraints excluded: chain Cf residue 7 ILE Chi-restraints excluded: chain Cf residue 21 ILE Chi-restraints excluded: chain Cf residue 28 THR Chi-restraints excluded: chain Ag residue 6 VAL Chi-restraints excluded: chain Ag residue 28 TRP Chi-restraints excluded: chain Ag residue 56 SER Chi-restraints excluded: chain Cg residue 15 ARG Chi-restraints excluded: chain Cg residue 21 ILE Chi-restraints excluded: chain Cg residue 58 ASN Chi-restraints excluded: chain Bh residue 76 VAL Chi-restraints excluded: chain Ch residue 15 ARG Chi-restraints excluded: chain Ch residue 21 ILE Chi-restraints excluded: chain Ch residue 28 THR Chi-restraints excluded: chain Ai residue 6 VAL Chi-restraints excluded: chain Bi residue 7 ILE Chi-restraints excluded: chain Bi residue 75 LEU Chi-restraints excluded: chain Ci residue 7 ILE Chi-restraints excluded: chain Ci residue 21 ILE Chi-restraints excluded: chain Aj residue 6 VAL Chi-restraints excluded: chain Bj residue 89 GLU Chi-restraints excluded: chain Cj residue 15 ARG Chi-restraints excluded: chain Cj residue 21 ILE Chi-restraints excluded: chain Cj residue 28 THR Chi-restraints excluded: chain Ak residue 6 VAL Chi-restraints excluded: chain Ak residue 45 ILE Chi-restraints excluded: chain Ck residue 21 ILE Chi-restraints excluded: chain Ck residue 28 THR Chi-restraints excluded: chain Cl residue 15 ARG Chi-restraints excluded: chain Cl residue 21 ILE Chi-restraints excluded: chain Am residue 6 VAL Chi-restraints excluded: chain Am residue 28 TRP Chi-restraints excluded: chain Am residue 56 SER Chi-restraints excluded: chain Cm residue 15 ARG Chi-restraints excluded: chain Cm residue 21 ILE Chi-restraints excluded: chain Cm residue 58 ASN Chi-restraints excluded: chain An residue 6 VAL Chi-restraints excluded: chain Bn residue 89 GLU Chi-restraints excluded: chain Cn residue 7 ILE Chi-restraints excluded: chain Cn residue 15 ARG Chi-restraints excluded: chain Cn residue 21 ILE Chi-restraints excluded: chain Cn residue 28 THR Chi-restraints excluded: chain Ao residue 28 TRP Chi-restraints excluded: chain Co residue 15 ARG Chi-restraints excluded: chain Ap residue 6 VAL Chi-restraints excluded: chain Ap residue 28 TRP Chi-restraints excluded: chain Ap residue 45 ILE Chi-restraints excluded: chain Bp residue 89 GLU Chi-restraints excluded: chain Cp residue 7 ILE Chi-restraints excluded: chain Cp residue 21 ILE Chi-restraints excluded: chain Cp residue 28 THR Chi-restraints excluded: chain Aq residue 6 VAL Chi-restraints excluded: chain Cq residue 15 ARG Chi-restraints excluded: chain Cq residue 21 ILE Chi-restraints excluded: chain Cq residue 28 THR Chi-restraints excluded: chain Ar residue 5 GLN Chi-restraints excluded: chain Ar residue 6 VAL Chi-restraints excluded: chain Ar residue 56 SER Chi-restraints excluded: chain Br residue 7 ILE Chi-restraints excluded: chain Cr residue 21 ILE Chi-restraints excluded: chain As residue 6 VAL Chi-restraints excluded: chain Cs residue 15 ARG Chi-restraints excluded: chain Cs residue 21 ILE Chi-restraints excluded: chain Cs residue 58 ASN Chi-restraints excluded: chain At residue 6 VAL Chi-restraints excluded: chain At residue 56 SER Chi-restraints excluded: chain Bt residue 89 GLU Chi-restraints excluded: chain Ct residue 15 ARG Chi-restraints excluded: chain Ct residue 21 ILE Chi-restraints excluded: chain Ct residue 28 THR Chi-restraints excluded: chain Av residue 6 VAL Chi-restraints excluded: chain Av residue 28 TRP Chi-restraints excluded: chain Bv residue 89 GLU Chi-restraints excluded: chain Cv residue 7 ILE Chi-restraints excluded: chain Cv residue 21 ILE Chi-restraints excluded: chain Cv residue 28 THR Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 28 TRP Chi-restraints excluded: chain Bw residue 7 ILE Chi-restraints excluded: chain Bw residue 75 LEU Chi-restraints excluded: chain Ax residue 6 VAL Chi-restraints excluded: chain Cx residue 15 ARG Chi-restraints excluded: chain Cx residue 21 ILE Chi-restraints excluded: chain Ay residue 6 VAL Chi-restraints excluded: chain Cy residue 15 ARG Chi-restraints excluded: chain Cy residue 21 ILE Chi-restraints excluded: chain Cy residue 28 THR Chi-restraints excluded: chain Az residue 6 VAL Chi-restraints excluded: chain Az residue 28 TRP Chi-restraints excluded: chain Az residue 56 SER Chi-restraints excluded: chain Bz residue 39 GLN Chi-restraints excluded: chain Cz residue 7 ILE Chi-restraints excluded: chain Cz residue 21 ILE Chi-restraints excluded: chain Cz residue 58 ASN Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 28 TRP Chi-restraints excluded: chain A0 residue 45 ILE Chi-restraints excluded: chain B0 residue 89 GLU Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C0 residue 21 ILE Chi-restraints excluded: chain C0 residue 28 THR Chi-restraints excluded: chain A1 residue 6 VAL Chi-restraints excluded: chain A1 residue 28 TRP Chi-restraints excluded: chain B1 residue 39 GLN Chi-restraints excluded: chain C1 residue 21 ILE Chi-restraints excluded: chain C1 residue 58 ASN Chi-restraints excluded: chain A2 residue 6 VAL Chi-restraints excluded: chain C2 residue 15 ARG Chi-restraints excluded: chain C2 residue 21 ILE Chi-restraints excluded: chain C2 residue 28 THR Chi-restraints excluded: chain A3 residue 6 VAL Chi-restraints excluded: chain B3 residue 76 VAL Chi-restraints excluded: chain C3 residue 7 ILE Chi-restraints excluded: chain C3 residue 15 ARG Chi-restraints excluded: chain C3 residue 21 ILE Chi-restraints excluded: chain A4 residue 6 VAL Chi-restraints excluded: chain A4 residue 56 SER Chi-restraints excluded: chain B4 residue 7 ILE Chi-restraints excluded: chain B4 residue 75 LEU Chi-restraints excluded: chain C4 residue 7 ILE Chi-restraints excluded: chain C4 residue 21 ILE Chi-restraints excluded: chain A5 residue 6 VAL Chi-restraints excluded: chain A5 residue 45 ILE Chi-restraints excluded: chain B5 residue 89 GLU Chi-restraints excluded: chain C5 residue 7 ILE Chi-restraints excluded: chain C5 residue 21 ILE Chi-restraints excluded: chain C5 residue 28 THR Chi-restraints excluded: chain A6 residue 6 VAL Chi-restraints excluded: chain A6 residue 56 SER Chi-restraints excluded: chain B6 residue 89 GLU Chi-restraints excluded: chain C6 residue 15 ARG Chi-restraints excluded: chain C6 residue 21 ILE Chi-restraints excluded: chain C6 residue 28 THR Chi-restraints excluded: chain A7 residue 6 VAL Chi-restraints excluded: chain A7 residue 56 SER Chi-restraints excluded: chain C7 residue 15 ARG Chi-restraints excluded: chain C7 residue 21 ILE Chi-restraints excluded: chain C7 residue 58 ASN Chi-restraints excluded: chain A8 residue 5 GLN Chi-restraints excluded: chain A8 residue 6 VAL Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 56 SER Chi-restraints excluded: chain B8 residue 7 ILE Chi-restraints excluded: chain B8 residue 75 LEU Chi-restraints excluded: chain C8 residue 7 ILE Chi-restraints excluded: chain A9 residue 6 VAL Chi-restraints excluded: chain B9 residue 76 VAL Chi-restraints excluded: chain C9 residue 7 ILE Chi-restraints excluded: chain C9 residue 15 ARG Chi-restraints excluded: chain C9 residue 21 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 9.9990 chunk 1318 optimal weight: 3.9990 chunk 379 optimal weight: 5.9990 chunk 1141 optimal weight: 6.9990 chunk 182 optimal weight: 10.0000 chunk 343 optimal weight: 5.9990 chunk 1239 optimal weight: 20.0000 chunk 518 optimal weight: 1.9990 chunk 1272 optimal weight: 0.0170 chunk 156 optimal weight: 10.0000 chunk 228 optimal weight: 8.9990 overall best weight: 3.6026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** BC 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B9 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.123256 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3127 r_free = 0.3127 target = 0.107612 restraints weight = 474972.893| |-----------------------------------------------------------------------------| r_work (start): 0.3173 rms_B_bonded: 2.90 r_work: 0.3012 rms_B_bonded: 3.70 restraints_weight: 0.5000 r_work (final): 0.3012 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2987 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2987 r_free = 0.2987 target_work(ls_wunit_k1) = 0.098 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2987 r_free = 0.2987 target_work(ls_wunit_k1) = 0.098 | | occupancies: max = 1.00 min = 0.39 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2987 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8652 moved from start: 0.1249 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.142 116340 Z= 0.228 Angle : 0.667 59.199 157860 Z= 0.356 Chirality : 0.044 0.428 18900 Planarity : 0.004 0.123 20580 Dihedral : 4.155 17.754 17040 Min Nonbonded Distance : 1.537 Molprobity Statistics. All-atom Clashscore : 7.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.73 % Allowed : 19.41 % Favored : 76.86 % 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: 0.01 (0.07), residues: 15540 helix: 0.65 (0.08), residues: 4740 sheet: 0.53 (0.08), residues: 4980 loop : -0.93 (0.08), residues: 5820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRPAV 28 HIS 0.004 0.001 HISAx 21 PHE 0.009 0.001 PHEBG 40 TYR 0.009 0.001 TYRBK 45 ARG 0.011 0.000 ARGCN 83 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 64201.24 seconds wall clock time: 1097 minutes 13.64 seconds (65833.64 seconds total)