From a1d81bf5cb324e16a8618b2edd03917cf1f20418 Mon Sep 17 00:00:00 2001 From: anton083 Date: Fri, 19 Jul 2024 18:38:34 +0200 Subject: [PATCH] rm Frame type, support .cif files, and more --- Project.toml | 4 +- README.md | 16 +- docs/src/index.md | 8 +- src/backbone.jl | 7 +- src/bonds.jl | 64 +- src/frames.jl | 91 +- src/protein/BioStructures-interface.jl | 190 +- src/protein/chain.jl | 14 +- src/protein/idealization.jl | 11 +- src/protein/oxygen.jl | 4 +- test/bonds.jl | 10 +- test/data/1ASS.cif | 3196 +++++++++++++++++++++++ test/ext/ZygoteIdealizationExt.jl | 8 +- test/frames.jl | 29 +- test/protein/BioStructures-interface.jl | 24 + test/protein/pdb.jl | 24 - test/protein/protein.jl | 2 +- 17 files changed, 3455 insertions(+), 247 deletions(-) create mode 100644 test/data/1ASS.cif create mode 100644 test/protein/BioStructures-interface.jl delete mode 100644 test/protein/pdb.jl diff --git a/Project.toml b/Project.toml index 063c76a..b183848 100644 --- a/Project.toml +++ b/Project.toml @@ -1,11 +1,12 @@ name = "Backboner" uuid = "9ac9c2a2-1cfe-46d3-b3fd-6fa470ea56a7" authors = ["Anton Oresten "] -version = "0.10.2" +version = "0.11.0" [deps] BioStructures = "de9282ab-8554-53be-b2d6-f6c222edabfc" LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" +NNlib = "872c559c-99b0-510c-b3b7-b6c96a88d5cd" PrecompileTools = "aea7be01-6a6a-4083-8856-8a6e6704d82a" Rotations = "6038ab10-8711-5258-84ad-4b1120ba62dc" StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" @@ -18,6 +19,7 @@ ZygoteIdealizationExt = ["Zygote"] [compat] BioStructures = "4" +NNlib = "0.9" LinearAlgebra = "1" PrecompileTools = "1" Rotations = "1" diff --git a/README.md b/README.md index 1f0355c..0aa0057 100644 --- a/README.md +++ b/README.md @@ -6,12 +6,14 @@ [![Build Status](https://github.com/MurrellGroup/Backboner.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/MurrellGroup/Backboner.jl/actions/workflows/CI.yml?query=branch%3Amain) [![Coverage](https://codecov.io/gh/MurrellGroup/Backboner.jl/branch/main/graph/badge.svg)](https://codecov.io/gh/MurrellGroup/Backboner.jl) -Backboner is a Julia package that offers a set of types and functions for working with molecular *backbones*: defined here as continuous chains of bonded atoms.[^1] The package provides a few different types for representing backbones: +This package offers types and functions for working with molecular *backbones*, defined here as continuous chains of bonded atoms.[^1] + +Backbones can be represented with different types: - `Backbone`: a type containing a 3xN matrix of coordinates - `ChainedBonds`: a type that holds vectors of bond lengths, bond angles, and dihedral angles - `Frames`: a collection of rotations and translations (e.g. for representing orientations and locations of protein residues) -The `Protein` submodule contains functions and types for working specifically with proteins. A protein can be loaded from a PDB file using the `Backboner.Protein.readpdb` function, which returns a `Vector{Backboner.Protein.Chain}`. Conversely, a `Vector{Backboner.Protein.Chain}` instance can be written to a PDB file using the `writepdb` function. +The `Protein` submodule contains utilities for working specifically with proteins. A protein can be loaded from a PDB file using the `Backboner.Protein.readpdb` function, which returns a `Vector{Backboner.Protein.Chain}`. Conversely, a `Vector{Backboner.Protein.Chain}` instance can be written to a PDB file using the `writepdb` function. ## Installation @@ -32,29 +34,29 @@ julia> chains = readpdb("test/data/1ZAK.pdb") Chain B with 220 residues julia> backbone = chains[1].backbone -660-element Backbone{Float32, Matrix{Float32}}: +660-element Backbone{Float64, Matrix{Float64}}: [22.346, 17.547, 23.294] [22.901, 18.031, 21.993] [23.227, 16.793, 21.163] [24.115, 16.923, 20.175] [24.478, 15.779, 19.336] ⋮ - [21.48, 14.668, 4.974] + [21.480, 14.668, 4.974] [22.041, 14.866, 3.569] [21.808, 13.861, 2.734] [22.263, 13.862, 1.355] [21.085, 14.233, 0.446] julia> ChainedBonds(backbone) -ChainedBonds{Float32, Vector{Float32}} with 659 bonds, 658 angles, and 657 dihedrals +ChainedBonds{Float64, Vector{Float64}} with 659 bonds, 658 angles, and 657 dihedrals julia> is_knotted(backbone) false julia> import Zygote # unlock the `idealize` method for backbones -julia> idealize(backbone, Float32[1.46, 1.52, 1.33], Float32[1.94, 2.04, 2.13]) -660-element Backbone{Float32, Matrix{Float32}}: +julia> idealize(backbone, Float64[1.46, 1.52, 1.33], Float64[1.94, 2.04, 2.13]) +660-element Backbone{Float64, Matrix{Float64}}: [22.348574, 17.582397, 23.289886] [22.90583, 17.977451, 21.999538] [23.216103, 16.762234, 21.140835] diff --git a/docs/src/index.md b/docs/src/index.md index 10195be..3497a16 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -41,7 +41,7 @@ julia> chains = readpdb("test/data/1ZAK.pdb") Chain B with 220 residues julia> backbone = chains[1].backbone -660-element Backbone{Float32, Matrix{Float32}}: +660-element Backbone{Float64, Matrix{Float64}}: [22.346, 17.547, 23.294] [22.901, 18.031, 21.993] [23.227, 16.793, 21.163] @@ -55,15 +55,15 @@ julia> backbone = chains[1].backbone [21.085, 14.233, 0.446] julia> ChainedBonds(backbone) -ChainedBonds{Float32, Vector{Float32}} with 659 bonds, 658 angles, and 657 dihedrals +ChainedBonds{Float64, Vector{Float64}} with 659 bonds, 658 angles, and 657 dihedrals julia> is_knotted(backbone) false julia> import Zygote # unlock the `idealize` method for backbones -julia> idealize(backbone, Float32[1.46, 1.52, 1.33], Float32[1.94, 2.04, 2.13]) -660-element Backbone{Float32, Matrix{Float32}}: +julia> idealize(backbone, Float64[1.46, 1.52, 1.33], Float64[1.94, 2.04, 2.13]) +660-element Backbone{Float64, Matrix{Float64}}: [22.348574, 17.582397, 23.289886] [22.90583, 17.977451, 21.999538] [23.216103, 16.762234, 21.140835] diff --git a/src/backbone.jl b/src/backbone.jl index fb6bc8b..298e5bb 100644 --- a/src/backbone.jl +++ b/src/backbone.jl @@ -8,15 +8,14 @@ The `Backbone` type is designed to efficiently store and manipulate the three-di struct Backbone{T<:Real,M<:AbstractMatrix{T}} <: AbstractVector{AbstractVector{T}} coords::M - function Backbone{T,M}(coords::M) where {T<:Real,M<:AbstractMatrix{T}} + function Backbone{T,M}(coords::M) where {T,M} size(coords, 1) == 3 || throw(ArgumentError("Expected the first dimension of coords to have a size of 3")) return new(coords) end end -Backbone{T}(coords::M) where {T <: Real, M <: AbstractMatrix{T}} = Backbone{T, M}(coords) -Backbone{T}(coords::AbstractArray{T}) where T <: Real = Backbone{T}(reshape(coords, size(coords, 1), :)) -Backbone(coords::AbstractArray{T}) where T <: Real = Backbone{T}(coords) +Backbone(coords::M) where {T<:Real,M<:AbstractMatrix{T}} = Backbone{T,M}(coords) +Backbone(coords::A) where {T<:Real,A<:AbstractArray{T}} = Backbone(reshape(coords, size(coords, 1), :)) coords(backbone::Backbone) = backbone.coords diff --git a/src/bonds.jl b/src/bonds.jl index 361768d..5291a17 100644 --- a/src/bonds.jl +++ b/src/bonds.jl @@ -1,34 +1,36 @@ -export get_atom_displacements, get_atom_distances export get_bond_vectors, get_bond_lengths, get_bond_angles, get_dihedrals export ChainedBonds export append_bonds!, append_bonds export prepend_bonds!, prepend_bonds +#= TODO: +lengths -> bond_lengths +angles -> bond_angles +dihedrals -> torsional_angles +=# + using LinearAlgebra import Rotations: AngleAxis -column_sums(columns::AbstractMatrix{<:Real}) = vec(sum(columns, dims=1)) -column_norms(columns::AbstractMatrix{<:Real}) = sqrt.(column_sums(abs2.(columns))) -column_dots(columns1::AbstractMatrix{T}, columns2::AbstractMatrix{T}) where T = column_sums(columns1 .* columns2) -normalize_columns(columns::AbstractMatrix{<:Real}) = columns ./ column_norms(columns)' +norms(A::AbstractArray{<:Real}; dims=1) = sqrt.(sum(abs2, A; dims)) +dots(A1::AbstractArray{T}, A2::AbstractMatrix{T}; dims=1) where T <: Real = sum(A1 .* A2; dims) +normalize_slices(A::AbstractArray{<:Real}; dims=1) = A ./ norms(A; dims) -function get_atom_displacements(backbone::Backbone, start::Integer, step::Integer, stride::Integer) - return @view(backbone.coords[:, start+step:stride:end]) .- @view(backbone.coords[:, start:stride:end-step]) -end +get_atom_displacements(backbone::Backbone, start::Integer, step::Integer, stride::Integer) = + backbone.coords[:, start+step:stride:end] .- backbone.coords[:, start:stride:end-step] -function get_atom_distances(backbone::Backbone, start::Integer, step::Integer, stride::Integer) - return column_norms(get_atom_displacements(backbone, start, step, stride)) -end +get_atom_distances(backbone::Backbone, start::Integer, step::Integer, stride::Integer) = + norms(get_atom_displacements(backbone, start, step, stride)) -_get_bond_lengths(bond_vectors::AbstractMatrix{<:Real}) = column_norms(bond_vectors) +_get_bond_lengths(bond_vectors::AbstractMatrix{<:Real}) = norms(bond_vectors) function _get_bond_angles(bond_vectors::AbstractMatrix{T}) where T - us = @view(bond_vectors[:, begin:end-1]) - vs = @view(bond_vectors[:, begin+1:end]) - return π .- acos.(clamp.(column_dots(us, vs) ./ (column_norms(us) .* column_norms(vs)), -one(T), one(T))) + us = bond_vectors[:, begin:end-1] + vs = bond_vectors[:, begin+1:end] + return π .- acos.(clamp.(dots(us, vs) ./ (norms(us) .* norms(vs)), -one(T), one(T))) end -function batched_cross_product(A::AbstractMatrix{T}, B::AbstractMatrix{T}) where T <: Real +function batched_cross(A::AbstractMatrix{T}, B::AbstractMatrix{T}) where T <: Real C1 = selectdim(A, 1, 2) .* selectdim(B, 1, 3) .- selectdim(A, 1, 3) .* selectdim(B, 1, 2) C2 = selectdim(A, 1, 3) .* selectdim(B, 1, 1) .- selectdim(A, 1, 1) .* selectdim(B, 1, 3) C3 = selectdim(A, 1, 1) .* selectdim(B, 1, 2) .- selectdim(A, 1, 2) .* selectdim(B, 1, 1) @@ -36,20 +38,20 @@ function batched_cross_product(A::AbstractMatrix{T}, B::AbstractMatrix{T}) where end function _get_dihedrals(bond_vectors::AbstractMatrix{<:Real}) - crosses = batched_cross_product(@view(bond_vectors[:, begin:end-1]), @view(bond_vectors[:, begin+1:end])) - normalized_crosses = normalize_columns(crosses) - cross_crosses = batched_cross_product(@view(normalized_crosses[:, begin:end-1]), @view(normalized_crosses[:, begin+1:end])) - normalized_bond_vectors = normalize_columns(bond_vectors) - sin_values = column_dots(cross_crosses, @view(normalized_bond_vectors[:, begin+1:end-1])) - cos_values = column_dots(@view(normalized_crosses[:, begin:end-1]), @view(normalized_crosses[:, begin+1:end])) + crosses = batched_cross(bond_vectors[:, begin:end-1], bond_vectors[:, begin+1:end]) + normalized_crosses = normalize_slices(crosses) + cross_crosses = batched_cross(normalized_crosses[:, begin:end-1], normalized_crosses[:, begin+1:end]) + normalized_bond_vectors = normalize_slices(bond_vectors) + sin_values = dots(cross_crosses, normalized_bond_vectors[:, begin+1:end-1]) + cos_values = dots(normalized_crosses[:, begin:end-1], normalized_crosses[:, begin+1:end]) dihedrals = atan.(sin_values, cos_values) return dihedrals end get_bond_vectors(backbone::Backbone) = get_atom_displacements(backbone, 1, 1, 1) -get_bond_lengths(backbone::Backbone) = _get_bond_lengths(get_bond_vectors(backbone)) -get_bond_angles(backbone::Backbone) = _get_bond_angles(get_bond_vectors(backbone)) -get_dihedrals(backbone::Backbone) = _get_dihedrals(get_bond_vectors(backbone)) +get_bond_lengths(backbone::Backbone) = _get_bond_lengths(get_bond_vectors(backbone)) |> vec +get_bond_angles(backbone::Backbone) = _get_bond_angles(get_bond_vectors(backbone)) |> vec +get_dihedrals(backbone::Backbone) = _get_dihedrals(get_bond_vectors(backbone)) |> vec """ ChainedBonds{T <: Real, V <: AbstractVector{T}} @@ -60,21 +62,21 @@ A lazy way to store a backbone as a series of bond lengths, angles, and dihedral ```jldoctest julia> backbone = Protein.readpdb("test/data/1ZAK.pdb")["A"].backbone -660-element Backbone{Float32, Matrix{Float32}}: +660-element Backbone{Float64, Matrix{Float64}}: [22.346, 17.547, 23.294] [22.901, 18.031, 21.993] [23.227, 16.793, 21.163] [24.115, 16.923, 20.175] [24.478, 15.779, 19.336] ⋮ - [21.48, 14.668, 4.974] + [21.480, 14.668, 4.974] [22.041, 14.866, 3.569] [21.808, 13.861, 2.734] [22.263, 13.862, 1.355] [21.085, 14.233, 0.446] julia> bonds = ChainedBonds(backbone) -ChainedBonds{Float32, Vector{Float32}} with 659 bonds, 658 angles, and 657 dihedrals +ChainedBonds{Float64, Vector{Float64}} with 659 bonds, 658 angles, and 657 dihedrals ``` """ struct ChainedBonds{T <: Real, V <: AbstractVector{T}} @@ -102,9 +104,9 @@ Base.reverse(bonds::ChainedBonds) = reverse!(deepcopy(bonds)) function ChainedBonds(backbone::Backbone) bond_vectors = get_bond_vectors(backbone) - lengths = _get_bond_lengths(bond_vectors) - angles = _get_bond_angles(bond_vectors) - dihedrals = _get_dihedrals(bond_vectors) + lengths = _get_bond_lengths(bond_vectors) |> vec + angles = _get_bond_angles(bond_vectors) |> vec + dihedrals = _get_dihedrals(bond_vectors) |> vec return ChainedBonds(lengths, angles, dihedrals) end diff --git a/src/frames.jl b/src/frames.jl index 61d4241..6003ad0 100644 --- a/src/frames.jl +++ b/src/frames.jl @@ -1,9 +1,9 @@ -export Frame, Frames +export Frames using LinearAlgebra -using Rotations: QuatRotation, params +using NNlib -centroid(P::AbstractMatrix{<:Real}) = vec(sum(P, dims=2)) ./ size(P, 2) +centroid(A::AbstractArray{<:Real}; dims=2) = sum(A; dims) ./ size(A, 2) function kabsch_algorithm(P::AbstractMatrix{T}, Q::AbstractMatrix{T}) where T <: Real size(P) == size(Q) || throw(ArgumentError("P and Q must have the same size")) @@ -20,84 +20,39 @@ function kabsch_algorithm(P::AbstractMatrix{T}, Q::AbstractMatrix{T}) where T <: return R, P_centroid, Q_centroid end -""" - Frame{T <: Real} +struct Frames{T<:Real,A<:AbstractArray{T,3},B<:AbstractArray{T,2}} + rotations::A + translations::B -A `Frame` is a combination of a rotation and a translation, which can be applied to a set of coordinates. -""" -struct Frame{T <: Real} - rotation::QuatRotation{T} - location::AbstractVector{T} - - function Frame{T}(rotation::QuatRotation{T}, location::AbstractVector{T}) where T <: Real - length(location) == 3 || throw(ArgumentError("location must be a 3-vector")) - return new{T}(rotation, location) - end -end - -Frame{T}(rotation::AbstractVecOrMat{T}, location::AbstractVector{T}) where T <: Real = Frame{T}(QuatRotation(rotation), location) -Frame{T}(rotation::AbstractVecOrMat{<:Real}, location::AbstractVector{<:Real}) where T <: Real = Frame{T}(T.(rotation), T.(location)) -Frame(rotation::AbstractVecOrMat, location::AbstractVector) = Frame{promote_type(eltype(rotation), eltype(location))}(rotation, location) - -Base.:(==)(frame1::Frame, frame2::Frame) = frame1.rotation == frame2.rotation && frame1.location == frame2.location - -function (frame::Frame{T})(coords::AbstractMatrix{T}, coords_centroid::AbstractVector{T}=centroid(coords)) where T - return frame.rotation * (coords .- coords_centroid) .+ frame.location -end - -""" - Frames{T <: Real, M <: AbstractMatrix{T}} <: AbstractVector{Frame{T}} - -The `Frames` type is designed to efficiently store and manipulate the rotation and translation of a set of `Frame`s. -""" -struct Frames{T <: Real, M <: AbstractMatrix{T}} <: AbstractVector{Frame{T}} - rotations::M - locations::M - - function Frames{T}(rotations::M, locations::M) where {T <: Real, M <: AbstractMatrix{T}} - size(rotations, 1) == 4 || throw(ArgumentError("rotations must be a 4xN quaternion matrix")) - size(locations, 1) == 3 || throw(ArgumentError("locations must be a 3xN 3D coordinates matrix")) - size(rotations, 2) == size(locations, 2) || throw(ArgumentError("rotations and locations must have the same number of columns")) - return new{T, M}(rotations, locations) + function Frames{T,A,B}(rotations::A, translations::B) where {T,A,B} + size(rotations)[1:2] == (3,3) || throw(ArgumentError("rotations must be a 3x3xL array")) + size(translations, 1) == 3 || throw(ArgumentError("translations must be a 3xN matrix")) + size(rotations, 3) == size(translations, 2) || throw(ArgumentError("rotations and translations must have the same number of columns")) + return new(rotations, translations) end end -function Frames{T}(rotmats::AbstractArray{T, 3}, locations::AbstractMatrix{T}) where T <: Real - rotations = stack(params(QuatRotation(rotmat)) for rotmat in eachslice(rotmats, dims=3)) - return Frames{T}(rotations, locations) -end +Frames(rotations::A,translations::B) where {T<:Real,A<:AbstractArray{T,3},B<:AbstractMatrix{T}} = Frames{T,A,B}(rotations, translations) -function Frames{T}(rotations::AbstractArray{<:Real}, locations::AbstractMatrix{<:Real}) where T <: Real - return Frames{T}(T.(rotations), T.(locations)) -end - -function Frames(rotations::AbstractArray{<:Real}, locations::AbstractMatrix{<:Real}) - T = promote_type(eltype(rotations), eltype(locations)) - return Frames{T}(rotations, locations) -end - -Base.size(frames::Frames) = Tuple(size(frames.rotations, 2)) -Base.getindex(frames::Frames{T}, i::Integer) where T = Frame{T}(QuatRotation(frames.rotations[:, i]), frames.locations[:, i]) - -Base.:(==)(frames1::Frames, frames2::Frames) = all(f1 == f2 for (f1, f2) in zip(frames1, frames2)) - -function (frames::Frames{T})(coords::AbstractMatrix{<:Real}) where T <: Real - coords = T.(coords) - coords_centroid = centroid(coords) - return stack((f -> f(coords, coords_centroid)).(frames)) +function Frames(rotations::AbstractArray{<:Real,3}, translations::AbstractArray{<:Real}) + T = promote_type(eltype(rotations), eltype(translations)) + return Frames(T.(rotations), T.(translations)) end function Frames(backbone::Backbone{T}, ideal_coords::AbstractMatrix{<:Real}) where T <: Real - backbone = Backbone{T}(backbone.coords) + backbone = Backbone(backbone.coords) ideal_coords = T.(ideal_coords) L, r = divrem(length(backbone), size(ideal_coords, 2)) iszero(r) || throw(ArgumentError("backbone length ($(length(backbone))) must be divisible of the number of frame points ($(size(ideal_coords, 2)))")) - rotmats = similar(backbone.coords, 3, 3, L) - locations = similar(backbone.coords, 3, L) + rotations = similar(backbone.coords, 3, 3, L) + translations = similar(backbone.coords, 3, L) for (i, noisy_coords) in enumerate(eachslice(reshape(backbone.coords, 3, size(ideal_coords, 2), :), dims=3)) - rotmats[:, :, i], _, locations[:, i] = kabsch_algorithm(ideal_coords, noisy_coords) + rotations[:, :, i], _, translations[:, i] = kabsch_algorithm(ideal_coords, noisy_coords) end - return Frames(rotmats, locations) + return Frames(rotations, translations) end +(frames::Frames{T})(coords::AbstractMatrix{T}) where T<:Real = frames.rotations ⊠ (coords .- centroid(coords)) .+ reshape(frames.translations, 3, 1, :) +(frames::Frames{T})(coords::AbstractMatrix{<:Real}) where T<:Real = frames(T.(coords)) + Backbone(frames::Frames, ideal_coords::AbstractMatrix{<:Real}) = Backbone(frames(ideal_coords)) diff --git a/src/protein/BioStructures-interface.jl b/src/protein/BioStructures-interface.jl index b1c8fc4..3128625 100644 --- a/src/protein/BioStructures-interface.jl +++ b/src/protein/BioStructures-interface.jl @@ -1,40 +1,56 @@ -export readcif, readpdb, writepdb +export readchains, writechains -using BioStructures: PDBFormat, PDBXMLFormat, MMCIFFormat, MMTFFormat -const ProteinFileFormat = Union{PDBFormat, PDBXMLFormat, MMCIFFormat, MMTFFormat} -export PDBFormat, PDBXMLFormat, MMCIFFormat, MMTFFormat +export readpdb, writepdb, readcif, writecif +#@deprecate readpdb(path::AbstractString) readchains(path::AbstractString) +#@deprecate writepdb(path::AbstractString, chains) writechains(path::AbstractString, chains) -# TODO: Vector{Chain} to MolecularStructure conversion to allow for writing to other formats than PDB -# temporary solution could be to write pdb, read+delete pdb, write e.g. cif +using BioStructures: PDBFormat, MMCIFFormat +const ProteinFileFormat = Union{PDBFormat, MMCIFFormat} +export PDBFormat, MMCIFFormat + +#= TODO: +Vector{Chain} to MolecularStructure conversion to allow for writing to other formats than PDB +temporary solution could be to write pdb, read+delete pdb, write e.g. cif +=# import BioStructures const AMINOACIDS = Set("ACDEFGHIKLMNPQRSTVWY") const BACKBONE_ATOM_NAMES = ["N", "CA", "C"] -oneletter_resname(threeletter::AbstractString) = Char(get(BioStructures.threeletter_to_aa, threeletter, 'X')) -oneletter_resname(res::BioStructures.AbstractResidue) = oneletter_resname(BioStructures.resname(res)) +threeletter_to_oneletter(threeletter::AbstractString) = Char(get(BioStructures.threeletter_to_aa, threeletter, 'X')) +oneletter_resname(residue::BioStructures.AbstractResidue) = threeletter_to_oneletter(BioStructures.resname(residue)) -backboneselector(at::BioStructures.AbstractAtom) = BioStructures.atomnameselector(at, BACKBONE_ATOM_NAMES) -backboneselector(res::BioStructures.AbstractResidue) = - oneletter_resname(res) in AMINOACIDS && - BioStructures.countatoms(res, backboneselector) == 3 && - BioStructures.standardselector(res) && - !BioStructures.disorderselector(res) +backbone_atom_selector(atom::BioStructures.AbstractAtom) = BioStructures.atomnameselector(atom, BACKBONE_ATOM_NAMES) +backbone_residue_selector(residue::BioStructures.AbstractResidue) = + oneletter_resname(residue) in AMINOACIDS && + BioStructures.countatoms(residue, backbone_atom_selector) == 3 && + BioStructures.standardselector(residue) && + !BioStructures.disorderselector(residue) -getresidues(chain::BioStructures.Chain, res_selector) = BioStructures.collectresidues(chain, res_selector) +function get_atom(residue::BioStructures.AbstractResidue, atom_name::AbstractString) + selector = atom -> BioStructures.atomnameselector(atom, [atom_name]) + residue_atoms = BioStructures.collectatoms(residue, selector) + return only(residue_atoms) +end -atomcoords(res, atom_name) = BioStructures.collectatoms(res, atom -> BioStructures.atomnameselector(atom, [atom_name])) |> only |> BioStructures.coords +function Backboner.Backbone(residue::BioStructures.AbstractResidue) + atom_name_to_atom_coords = atom_name -> BioStructures.coords(get_atom(residue, atom_name)) + residue_coords = stack(atom_name_to_atom_coords, BACKBONE_ATOM_NAMES) + return Backbone(residue_coords) +end -backbonecoords(res::BioStructures.AbstractResidue)::Matrix = stack(AT -> atomcoords(res, AT), BACKBONE_ATOM_NAMES) +function Backboner.Backbone(residues::Vector{BioStructures.AbstractResidue}) + chain_coords = mapreduce(residue -> Backboner.Backbone(residue).coords, hcat, residues; init=Matrix{Float64}(undef, 3, 0)) + return Backbone(chain_coords) +end -protein_backbone(residues::Vector{<:BioStructures.AbstractResidue}) = Backboner.Backbone(convert(Matrix{Float32}, mapreduce(backbonecoords, hcat, residues; init=Matrix{Float32}(undef, 3, 0)))) -protein_backbone(chain::BioStructures.Chain, res_selector) = Backboner.Backbone(getresidues(chain, res_selector)) +Backboner.Backbone(chain::BioStructures.Chain, selector) = Backboner.Backbone(BioStructures.collectresidues(chain, selector)) -aminoacid_sequence(residues::Vector{<:BioStructures.AbstractResidue}) = map(oneletter_resname, residues) -aminoacid_sequence(chain::BioStructures.Chain, res_selector) = aminoacid_sequence(getresidues(chain, res_selector)) +aminoacid_sequence(residues::Vector{BioStructures.AbstractResidue}) = oneletter_resname.(residues) +aminoacid_sequence(chain::BioStructures.Chain, selector) = aminoacid_sequence(BioStructures.collectresidues(chain, selector)) -function get_residue_atoms(residues::Vector{<:BioStructures.AbstractResidue}) +function get_residue_atoms(residues::Vector{BioStructures.AbstractResidue}) residue_atoms = Vector{Atom}[] for res in residues push!(residue_atoms, Atom.(BioStructures.collectatoms(res, a -> BioStructures.standardselector(a) && !BioStructures.disorderselector(a)))) @@ -42,9 +58,9 @@ function get_residue_atoms(residues::Vector{<:BioStructures.AbstractResidue}) return residue_atoms end -function Protein.Chain(residues::Vector{<:BioStructures.AbstractResidue}) +function Protein.Chain(residues::Vector{BioStructures.AbstractResidue}) id = only(unique(BioStructures.chainid.(residues))) - backbone = protein_backbone(residues) + backbone = Backbone(residues) aavector = aminoacid_sequence(residues) resnums = BioStructures.resnumber.(residues) ins_codes = BioStructures.inscode.(residues) @@ -53,76 +69,126 @@ function Protein.Chain(residues::Vector{<:BioStructures.AbstractResidue}) return Protein.Chain(backbone; id, resnums, ins_codes, aavector, modelnum, residue_atoms) end -function Protein.Chain(chain::BioStructures.Chain; res_selector=backboneselector) - residues = getresidues(chain, res_selector) - isempty(residues) && return Protein.Chain( - BioStructures.chainid(chain), Backbone(Matrix{Float32}(undef, 3, 0)); modelnum=BioStructures.modelnumber(chain)) +function Protein.Chain(chain::BioStructures.Chain, selector=backbone_residue_selector) + residues = BioStructures.collectresidues(chain, selector) + isempty(residues) && return Protein.Chain(BioStructures.chainid(chain), Backbone(Matrix{Float64}(undef, 3, 0)); modelnum=BioStructures.modelnumber(chain)) return Protein.Chain(residues) end -function collectchains(struc::BioStructures.MolecularStructure; res_selector=backboneselector) +function collectchains(struc::BioStructures.MolecularStructure, selector=backbone_residue_selector) chains = Protein.Chain[] for model in struc, chain in model - isempty(chain) || push!(chains, Protein.Chain(chain, res_selector=res_selector)) + isempty(chain) || push!(chains, Protein.Chain(chain, selector)) end return chains end +const pdbextension_to_format = Dict(ext => format for (format, ext) in BioStructures.pdbextension) + +get_format(path::AbstractString) = get(pdbextension_to_format, lowercase(last(splitext(path))[2:end]), PDBFormat) + """ - readchains(filename::String) + readchains(path, format) -> chains::Vector{Protein.Chain} + +Loads a protein structure from a PDB file. + +Exported formats: `PDBFormat`, `MMCIFFormat` + +## Examples -Loads a protein structure (represented as a `Vector{Protein.Chain}`) from a PDB file. -Assumes that each residue has N, CA, and C atoms. +```jldoctest +julia> readchains("example.pdb") # detects PDB format from extension + +julia> readchains("example.cif") # detects mmCIF format from extension + +julia> readchains("example.abc", PDBFormat) # force PDB format + +julia> readchains("example.xyz", MMCIFFormat) # force mmCIF format +``` """ -readchains(filename::AbstractString, format::Type{<:ProteinFileFormat}) = collectchains(read(filename, format)) +readchains(path::AbstractString, format::Type{<:ProteinFileFormat}) = collectchains(read(path, format)) +readchains(path::AbstractString) = readchains(path, get_format(path)) -readpdb(filename::String) = readchains(filename, PDBFormat) -readcif(filename::String) = readchains(filename, MMCIFFormat) +""" + readpdb(path) -> chains::Vector{Protein.Chain} +""" +readpdb(path::AbstractString) = readchains(path, PDBFormat) """ - writepdb(protein::Vector{Protein.Chain}, filename) + readcif(path) -> chains::Vector{Protein.Chain} +""" +readcif(path::AbstractString) = readchains(path, MMCIFFormat) -Write a protein structure (represented as a `Vector{Protein.Chain}`s) to a PDB file. """ -function writepdb(protein::Vector{Chain}, filename) + writepdb(path, chains::AbstractVector{Protein.Chain}) + writepdb(path, chain::Protein.Chain) +""" +function writepdb(path::AbstractString, chains::AbstractVector{Protein.Chain}) atom_records = BioStructures.AtomRecord[] index = 0 residue_index = 0 - for chain in protein + for chain in chains residue_backbone_coords = reshape(chain.backbone.coords, 3, 3, :) assign_missing_oxygens!(chain) for (i, residue) in enumerate(chain) - resname = get(threeletter_aa_names, residue.aa, "XXX") + resname = get(threeletter_aa_names, residue.aa, "XXX") # threletter_aa_names in residue.jl residue_index += 1 residue_atoms = [ [Atom(name, coords) for (name, coords) in zip(BACKBONE_ATOM_NAMES, eachcol(view(residue_backbone_coords, :, :, i)))]; - filter(a -> !(a.name in BACKBONE_ATOM_NAMES), residue.atoms) - ] + filter(a -> !(a.name in BACKBONE_ATOM_NAMES), residue.atoms)] for atom in residue_atoms index += 1 - push!(atom_records, BioStructures.AtomRecord( - false, - index, - atom.name, - ' ', - resname, - chain.id, - residue.num, - residue.ins_code, - atom.coords, - 1.0, - 0.0, - strip(atom.name)[1:1], - "", - )) + push!(atom_records, BioStructures.AtomRecord(false, index, atom.name, ' ', resname, chain.id, + residue.num, residue.ins_code, atom.coords, 1.0, 0.0, strip(atom.name)[1:1], "")) end end end pdblines = BioStructures.pdbline.(atom_records) - io = open(filename, "w") - for line in pdblines - println(io, line) + open(path, "w") do io + for line in pdblines + println(io, line) + end end - close(io) return nothing end + +writepdb(path::AbstractString, chain::Protein.Chain) = writepdb(path, [chain]) + +# compat +writepdb(chains::Union{Protein.Chain, AbstractVector{Protein.Chain}}, path::AbstractString) = writepdb(path, chains) + +""" + writechains(path, chains::AbstractVector{Protein.Chain}, format) + writechains(path, chain::Protein.Chain, format) + +Write a protein structure (represented as a `Vector{Protein.Chain}`s) to file with the specified format. + +Exported formats: `PDBFormat`, `MMCIFFormat` + +## Examples + +```jldoctest +julia> writechains("example.pdb", chains) # detects PDB format from extension + +julia> writechains("example.cif", chains) # detects mmCIF format from extension + +julia> writechains("example.abc", chains, PDBFormat) # force PDB format + +julia> writechains("example.xyz", chains, MMCIFFormat) # force mmCIF format +``` +""" +writechains(path::AbstractString, chains::AbstractVector{Protein.Chain}, ::Type{PDBFormat}) = writepdb(path, chains) + +function writechains(path::AbstractString, chains::AbstractVector{Protein.Chain}, format::Type{<:ProteinFileFormat}) + struc = mktempdir() do temp_dir + temp_path = joinpath(temp_dir, "temp.pdb") + writechains(temp_path, chains, PDBFormat) + read(temp_path, PDBFormat) # loads BioStructures.MolecularStructure + end + write_function = format == PDBFormat ? BioStructures.writepdb : BioStructures.writemmcif + write_function(path, struc) +end + +writechains(path::AbstractString, chains::AbstractVector{Protein.Chain}) = writechains(path, chains, get_format(path)) + +writechains(path, chain::Protein.Chain, args...) = writechains(path, [chain], args...) \ No newline at end of file diff --git a/src/protein/chain.jl b/src/protein/chain.jl index 9e57890..6ba360c 100644 --- a/src/protein/chain.jl +++ b/src/protein/chain.jl @@ -4,6 +4,8 @@ export nitrogen_coords, alphacarbon_coords, carbonyl_coords export nitrogen_alphacarbon_distances, alphacarbon_carbonyl_distances, carbonyl_nitrogen_distances export phi_angles, psi_angles, omega_angles +using Backboner: get_atom_distances + """ Chain <: AbstractVector{Residue} @@ -91,7 +93,7 @@ end Returns the coordinates of all nitrogen atoms in a chain, as a 3xN matrix. """ nitrogen_coords(chain::Chain) = nitrogen_coords(chain.backbone) -nitrogen_coords(backbone::Backbone) = (@view backbone[1:3:end]).coords +nitrogen_coords(backbone::Backbone) = @views backbone[1:3:end].coords """ alphacarbon_coords(chain::Chain) @@ -100,7 +102,7 @@ nitrogen_coords(backbone::Backbone) = (@view backbone[1:3:end]).coords Returns the coordinates of all alphacarbon atoms in a chain, as a 3xN matrix. """ alphacarbon_coords(chain::Chain) = alphacarbon_coords(chain.backbone) -alphacarbon_coords(backbone::Backbone) = (@view backbone[2:3:end]).coords +alphacarbon_coords(backbone::Backbone) = @views backbone[2:3:end].coords """ carbonyl_coords(chain::Chain) @@ -109,7 +111,7 @@ alphacarbon_coords(backbone::Backbone) = (@view backbone[2:3:end]).coords Returns the coordinates of all carbonyl atoms in a chain, as a 3xN matrix. """ carbonyl_coords(chain::Chain) = carbonyl_coords(chain.backbone) -carbonyl_coords(backbone::Backbone) = (@view backbone[3:3:end]).coords +carbonyl_coords(backbone::Backbone) = @views backbone[3:3:end].coords """ @@ -121,7 +123,7 @@ Calculate the distances between all pairs of contiguous nitrogen and alpha-carbo Returns a vector of distances of length `length(chain)`. """ nitrogen_alphacarbon_distances(chain::Chain) = nitrogen_alphacarbon_distances(chain.backbone) -nitrogen_alphacarbon_distances(backbone::Backbone) = get_atom_distances(backbone, 1, 1, 3) +nitrogen_alphacarbon_distances(backbone::Backbone) = get_atom_distances(backbone, 1, 1, 3) |> vec nitrogen_alphacarbon_distances(bonds::ChainedBonds) = bonds.lengths[1:3:end] """ @@ -133,7 +135,7 @@ Calculate the distances between all pairs of contiguous alpha-carbon and carbony Returns a vector of distances of length `length(chain)`. """ alphacarbon_carbonyl_distances(chain::Chain) = alphacarbon_carbonyl_distances(chain.backbone) -alphacarbon_carbonyl_distances(backbone::Backbone) = get_atom_distances(backbone, 2, 1, 3) +alphacarbon_carbonyl_distances(backbone::Backbone) = get_atom_distances(backbone, 2, 1, 3) |> vec alphacarbon_carbonyl_distances(bonds::ChainedBonds) = bonds.lengths[2:3:end] """ @@ -145,7 +147,7 @@ Calculate the distances between all pairs of contiguous carbonyl and nitrogen at Returns a vector of distances of length `length(chain) - 1`. """ carbonyl_nitrogen_distances(chain::Chain) = carbonyl_nitrogen_distances(chain.backbone) -carbonyl_nitrogen_distances(backbone::Backbone) = get_atom_distances(backbone, 3, 1, 3) +carbonyl_nitrogen_distances(backbone::Backbone) = get_atom_distances(backbone, 3, 1, 3) |> vec carbonyl_nitrogen_distances(bonds::ChainedBonds) = bonds.lengths[3:3:end] diff --git a/src/protein/idealization.jl b/src/protein/idealization.jl index 3bdbd6e..f40199b 100644 --- a/src/protein/idealization.jl +++ b/src/protein/idealization.jl @@ -1,4 +1,4 @@ -#=--- Frame idealization ---=# +### Frame idealization const STANDARD_TRIANGLE_ANGSTROM = [ -1.066 -0.200 1.266; @@ -9,10 +9,10 @@ const STANDARD_TRIANGLE_ANGSTROM = [ # alias for backwards compatibility const STANDARD_RESIDUE_ANGSTROM = STANDARD_TRIANGLE_ANGSTROM -#=--- Bond idealization ---=# +### Bond idealization -const BACKBONE_BOND_LENGTHS = Float32[1.45775, 1.52307, 1.33208] -const BACKBONE_BOND_ANGLES = Float32[1.93731, 2.03926, 2.12710] +const BACKBONE_BOND_LENGTHS = Float64[1.45775, 1.52307, 1.33208] +const BACKBONE_BOND_ANGLES = Float64[1.93731, 2.03926, 2.12710] function Backboner.idealize(chain::Protein.Chain, ideal_lengths=BACKBONE_BOND_LENGTHS, ideal_angles=BACKBONE_BOND_ANGLES; kwargs...) return Protein.Chain( @@ -20,7 +20,8 @@ function Backboner.idealize(chain::Protein.Chain, ideal_lengths=BACKBONE_BOND_LE Backboner.idealize(chain.backbone, ideal_lengths, ideal_angles; kwargs...), modelnum=chain.modelnum, resnums=chain.resnums, + ins_codes=chain.ins_codes, aavector=chain.aavector, ssvector=chain.ssvector, ) -end \ No newline at end of file +end diff --git a/src/protein/oxygen.jl b/src/protein/oxygen.jl index 56f11a8..cd8f1ab 100644 --- a/src/protein/oxygen.jl +++ b/src/protein/oxygen.jl @@ -78,7 +78,7 @@ julia> chains = readpdb("test/data/1ZAK.pdb") Chain B with 220 residues julia> oxygen_coords(chains["A"]) # returns the estimated position of oxygen atoms in chain A (~0.05 Å mean deviation) -3×220 Matrix{Float32}: +3×220 Matrix{Float64}: 22.6697 25.1719 24.7761 25.8559 … 24.7911 22.7649 22.6578 21.24 15.7257 13.505 13.5151 11.478 15.0888 12.2361 15.8825 14.2933 21.4295 19.5663 22.8638 25.3283 7.95346 4.81901 3.24164 -0.742424 @@ -107,4 +107,4 @@ function assign_missing_oxygens!(chain::Chain) end end -ncaco_coords(chain::Chain) = cat(reshape(chain.backbone.coords, 3, 3, :), reshape(oxygen_coords(chain), 3, 1, :), dims=2) \ No newline at end of file +ncaco_coords(chain::Chain) = cat(reshape(chain.backbone.coords, 3, 3, :), reshape(oxygen_coords(chain), 3, 1, :), dims=2) diff --git a/test/bonds.jl b/test/bonds.jl index 927cbf9..6ffc68f 100644 --- a/test/bonds.jl +++ b/test/bonds.jl @@ -9,13 +9,13 @@ ]) @testset "get_atom_displacements" begin - @test get_atom_displacements(backbone, 1, 1, 2) == [1.0 3.0; 2.0 4.0; 2.0 0.0] - @test get_atom_displacements(backbone, 2, 1, 2) == [1.0; 2.0; 2.0;;] + @test Backboner.get_atom_displacements(backbone, 1, 1, 2) == [1.0 3.0; 2.0 4.0; 2.0 0.0] + @test Backboner.get_atom_displacements(backbone, 2, 1, 2) == [1.0; 2.0; 2.0;;] end @testset "get_atom_distances" begin - @test get_atom_distances(backbone, 1, 1, 2) == [3.0, 5.0] - @test get_atom_distances(backbone, 2, 1, 2) == [3.0] + @test Backboner.get_atom_distances(backbone, 1, 1, 2) == [3.0 5.0] + @test Backboner.get_atom_distances(backbone, 2, 1, 2) == [3.0;;] end @testset "get_bond_vectors" begin @@ -66,7 +66,7 @@ io = IOBuffer() show(io, bonds) - @test String(take!(io)) == "ChainedBonds{Float32, Vector{Float32}} with 455 bonds, 454 angles, and 453 dihedrals" + @test String(take!(io)) == "ChainedBonds{Float64, Vector{Float64}} with 455 bonds, 454 angles, and 453 dihedrals" end @testset "append_bonds" begin diff --git a/test/data/1ASS.cif b/test/data/1ASS.cif new file mode 100644 index 0000000..4019362 --- /dev/null +++ b/test/data/1ASS.cif @@ -0,0 +1,3196 @@ +data_1ASS +# +_entry.id 1ASS +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.385 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 1ASS pdb_00001ass 10.2210/pdb1ass/pdb +WWPDB D_1000171213 ? ? +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 1997-12-03 +2 'Structure model' 1 1 2008-03-24 +3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2024-02-07 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +_pdbx_audit_revision_details.details ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Derived calculations' +3 3 'Structure model' 'Version format compliance' +4 4 'Structure model' 'Data collection' +5 4 'Structure model' 'Database references' +6 4 'Structure model' 'Derived calculations' +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 4 'Structure model' chem_comp_atom +2 4 'Structure model' chem_comp_bond +3 4 'Structure model' database_2 +4 4 'Structure model' struct_site +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 4 'Structure model' '_database_2.pdbx_DOI' +2 4 'Structure model' '_database_2.pdbx_database_accession' +3 4 'Structure model' '_struct_site.pdbx_auth_asym_id' +4 4 'Structure model' '_struct_site.pdbx_auth_comp_id' +5 4 'Structure model' '_struct_site.pdbx_auth_seq_id' +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1ASS +_pdbx_database_status.recvd_initial_deposition_date 1997-08-11 +_pdbx_database_status.deposit_site ? +_pdbx_database_status.process_site BNL +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.SG_entry ? +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Klumpp, M.' 1 +'Baumeister, W.' 2 +'Essen, L.-O.' 3 +# +_citation.id primary +_citation.title 'Structure of the substrate binding domain of the thermosome, an archaeal group II chaperonin.' +_citation.journal_abbrev 'Cell(Cambridge,Mass.)' +_citation.journal_volume 91 +_citation.page_first 263 +_citation.page_last 270 +_citation.year 1997 +_citation.journal_id_ASTM CELLB5 +_citation.country US +_citation.journal_id_ISSN 0092-8674 +_citation.journal_id_CSD 0998 +_citation.book_publisher ? +_citation.pdbx_database_id_PubMed 9346243 +_citation.pdbx_database_id_DOI '10.1016/S0092-8674(00)80408-0' +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'Klumpp, M.' 1 ? +primary 'Baumeister, W.' 2 ? +primary 'Essen, L.O.' 3 ? +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer man THERMOSOME 17822.625 1 ? ? 'ALPHA-SUBUNIT, APICAL DOMAIN, SUBSTRATE-BINDING DOMAIN' ? +2 non-polymer syn 'SODIUM ION' 22.990 1 ? ? ? ? +3 non-polymer syn 'PHOSPHATE ION' 94.971 3 ? ? ? ? +4 water nat water 18.015 35 ? ? ? ? +# +_entity_poly.entity_id 1 +_entity_poly.type 'polypeptide(L)' +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer no +_entity_poly.pdbx_seq_one_letter_code +;MSGIVIDKEKVHSKMPDVVKNAKIALIDSALEIKKTEIEAKVQISDPSKIQDFLNQETNTFKQMVEKIKKSGANVVLCQK +GIDDVAQHYLAKEGIYAVRRVKKSDMEKLAKATGAKIVTDLDDLTPSVLGEAETVEERKIGDDRMTFVMGCKNHHHHHH +; +_entity_poly.pdbx_seq_one_letter_code_can +;MSGIVIDKEKVHSKMPDVVKNAKIALIDSALEIKKTEIEAKVQISDPSKIQDFLNQETNTFKQMVEKIKKSGANVVLCQK +GIDDVAQHYLAKEGIYAVRRVKKSDMEKLAKATGAKIVTDLDDLTPSVLGEAETVEERKIGDDRMTFVMGCKNHHHHHH +; +_entity_poly.pdbx_strand_id A +_entity_poly.pdbx_target_identifier ? +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 'SODIUM ION' NA +3 'PHOSPHATE ION' PO4 +4 water HOH +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 MET n +1 2 SER n +1 3 GLY n +1 4 ILE n +1 5 VAL n +1 6 ILE n +1 7 ASP n +1 8 LYS n +1 9 GLU n +1 10 LYS n +1 11 VAL n +1 12 HIS n +1 13 SER n +1 14 LYS n +1 15 MET n +1 16 PRO n +1 17 ASP n +1 18 VAL n +1 19 VAL n +1 20 LYS n +1 21 ASN n +1 22 ALA n +1 23 LYS n +1 24 ILE n +1 25 ALA n +1 26 LEU n +1 27 ILE n +1 28 ASP n +1 29 SER n +1 30 ALA n +1 31 LEU n +1 32 GLU n +1 33 ILE n +1 34 LYS n +1 35 LYS n +1 36 THR n +1 37 GLU n +1 38 ILE n +1 39 GLU n +1 40 ALA n +1 41 LYS n +1 42 VAL n +1 43 GLN n +1 44 ILE n +1 45 SER n +1 46 ASP n +1 47 PRO n +1 48 SER n +1 49 LYS n +1 50 ILE n +1 51 GLN n +1 52 ASP n +1 53 PHE n +1 54 LEU n +1 55 ASN n +1 56 GLN n +1 57 GLU n +1 58 THR n +1 59 ASN n +1 60 THR n +1 61 PHE n +1 62 LYS n +1 63 GLN n +1 64 MET n +1 65 VAL n +1 66 GLU n +1 67 LYS n +1 68 ILE n +1 69 LYS n +1 70 LYS n +1 71 SER n +1 72 GLY n +1 73 ALA n +1 74 ASN n +1 75 VAL n +1 76 VAL n +1 77 LEU n +1 78 CYS n +1 79 GLN n +1 80 LYS n +1 81 GLY n +1 82 ILE n +1 83 ASP n +1 84 ASP n +1 85 VAL n +1 86 ALA n +1 87 GLN n +1 88 HIS n +1 89 TYR n +1 90 LEU n +1 91 ALA n +1 92 LYS n +1 93 GLU n +1 94 GLY n +1 95 ILE n +1 96 TYR n +1 97 ALA n +1 98 VAL n +1 99 ARG n +1 100 ARG n +1 101 VAL n +1 102 LYS n +1 103 LYS n +1 104 SER n +1 105 ASP n +1 106 MET n +1 107 GLU n +1 108 LYS n +1 109 LEU n +1 110 ALA n +1 111 LYS n +1 112 ALA n +1 113 THR n +1 114 GLY n +1 115 ALA n +1 116 LYS n +1 117 ILE n +1 118 VAL n +1 119 THR n +1 120 ASP n +1 121 LEU n +1 122 ASP n +1 123 ASP n +1 124 LEU n +1 125 THR n +1 126 PRO n +1 127 SER n +1 128 VAL n +1 129 LEU n +1 130 GLY n +1 131 GLU n +1 132 ALA n +1 133 GLU n +1 134 THR n +1 135 VAL n +1 136 GLU n +1 137 GLU n +1 138 ARG n +1 139 LYS n +1 140 ILE n +1 141 GLY n +1 142 ASP n +1 143 ASP n +1 144 ARG n +1 145 MET n +1 146 THR n +1 147 PHE n +1 148 VAL n +1 149 MET n +1 150 GLY n +1 151 CYS n +1 152 LYS n +1 153 ASN n +1 154 HIS n +1 155 HIS n +1 156 HIS n +1 157 HIS n +1 158 HIS n +1 159 HIS n +# +_entity_src_gen.entity_id 1 +_entity_src_gen.pdbx_src_id 1 +_entity_src_gen.pdbx_alt_source_flag sample +_entity_src_gen.pdbx_seq_type ? +_entity_src_gen.pdbx_beg_seq_num ? +_entity_src_gen.pdbx_end_seq_num ? +_entity_src_gen.gene_src_common_name ? +_entity_src_gen.gene_src_genus Thermoplasma +_entity_src_gen.pdbx_gene_src_gene THSA +_entity_src_gen.gene_src_species ? +_entity_src_gen.gene_src_strain ? +_entity_src_gen.gene_src_tissue ? +_entity_src_gen.gene_src_tissue_fraction ? +_entity_src_gen.gene_src_details ? +_entity_src_gen.pdbx_gene_src_fragment ? +_entity_src_gen.pdbx_gene_src_scientific_name 'Thermoplasma acidophilum' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 2303 +_entity_src_gen.pdbx_gene_src_variant ? +_entity_src_gen.pdbx_gene_src_cell_line BL21 +_entity_src_gen.pdbx_gene_src_atcc 25905 +_entity_src_gen.pdbx_gene_src_organ ? +_entity_src_gen.pdbx_gene_src_organelle ? +_entity_src_gen.pdbx_gene_src_cell ? +_entity_src_gen.pdbx_gene_src_cellular_location CYTOPLASM +_entity_src_gen.host_org_common_name ? +_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli BL21(DE3)' +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 469008 +_entity_src_gen.host_org_genus Escherichia +_entity_src_gen.pdbx_host_org_gene THSA +_entity_src_gen.pdbx_host_org_organ ? +_entity_src_gen.host_org_species 'Escherichia coli' +_entity_src_gen.pdbx_host_org_tissue ? +_entity_src_gen.pdbx_host_org_tissue_fraction ? +_entity_src_gen.pdbx_host_org_strain 'BL21 (DE3)' +_entity_src_gen.pdbx_host_org_variant ? +_entity_src_gen.pdbx_host_org_cell_line ? +_entity_src_gen.pdbx_host_org_atcc ? +_entity_src_gen.pdbx_host_org_culture_collection ? +_entity_src_gen.pdbx_host_org_cell ? +_entity_src_gen.pdbx_host_org_organelle ? +_entity_src_gen.pdbx_host_org_cellular_location ? +_entity_src_gen.pdbx_host_org_vector_type PLASMID +_entity_src_gen.pdbx_host_org_vector ? +_entity_src_gen.host_org_details ? +_entity_src_gen.expression_system_id ? +_entity_src_gen.plasmid_name PRSET6A +_entity_src_gen.plasmid_details ? +_entity_src_gen.pdbx_description ? +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 +ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 +ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 +CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 +GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 +GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 +HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 +HOH non-polymer . WATER ? 'H2 O' 18.015 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 +MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 +NA non-polymer . 'SODIUM ION' ? 'Na 1' 22.990 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 +PO4 non-polymer . 'PHOSPHATE ION' ? 'O4 P -3' 94.971 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 +TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 MET 1 1 1 MET MET A . n +A 1 2 SER 2 2 2 SER SER A . n +A 1 3 GLY 3 3 3 GLY GLY A . n +A 1 4 ILE 4 4 4 ILE ILE A . n +A 1 5 VAL 5 5 5 VAL VAL A . n +A 1 6 ILE 6 6 6 ILE ILE A . n +A 1 7 ASP 7 7 7 ASP ASP A . n +A 1 8 LYS 8 8 8 LYS LYS A . n +A 1 9 GLU 9 9 9 GLU GLU A . n +A 1 10 LYS 10 10 10 LYS LYS A . n +A 1 11 VAL 11 11 11 VAL VAL A . n +A 1 12 HIS 12 12 12 HIS HIS A . n +A 1 13 SER 13 13 13 SER SER A . n +A 1 14 LYS 14 14 14 LYS LYS A . n +A 1 15 MET 15 15 15 MET MET A . n +A 1 16 PRO 16 16 16 PRO PRO A . n +A 1 17 ASP 17 17 17 ASP ASP A . n +A 1 18 VAL 18 18 18 VAL VAL A . n +A 1 19 VAL 19 19 19 VAL VAL A . n +A 1 20 LYS 20 20 20 LYS LYS A . n +A 1 21 ASN 21 21 21 ASN ASN A . n +A 1 22 ALA 22 22 22 ALA ALA A . n +A 1 23 LYS 23 23 23 LYS LYS A . n +A 1 24 ILE 24 24 24 ILE ILE A . n +A 1 25 ALA 25 25 25 ALA ALA A . n +A 1 26 LEU 26 26 26 LEU LEU A . n +A 1 27 ILE 27 27 27 ILE ILE A . n +A 1 28 ASP 28 28 28 ASP ASP A . n +A 1 29 SER 29 29 29 SER SER A . n +A 1 30 ALA 30 30 30 ALA ALA A . n +A 1 31 LEU 31 31 31 LEU LEU A . n +A 1 32 GLU 32 32 32 GLU GLU A . n +A 1 33 ILE 33 33 33 ILE ILE A . n +A 1 34 LYS 34 34 34 LYS LYS A . n +A 1 35 LYS 35 35 35 LYS LYS A . n +A 1 36 THR 36 36 36 THR THR A . n +A 1 37 GLU 37 37 37 GLU GLU A . n +A 1 38 ILE 38 38 38 ILE ILE A . n +A 1 39 GLU 39 39 39 GLU GLU A . n +A 1 40 ALA 40 40 40 ALA ALA A . n +A 1 41 LYS 41 41 41 LYS LYS A . n +A 1 42 VAL 42 42 42 VAL VAL A . n +A 1 43 GLN 43 43 43 GLN GLN A . n +A 1 44 ILE 44 44 44 ILE ILE A . n +A 1 45 SER 45 45 45 SER SER A . n +A 1 46 ASP 46 46 46 ASP ASP A . n +A 1 47 PRO 47 47 47 PRO PRO A . n +A 1 48 SER 48 48 48 SER SER A . n +A 1 49 LYS 49 49 49 LYS LYS A . n +A 1 50 ILE 50 50 50 ILE ILE A . n +A 1 51 GLN 51 51 51 GLN GLN A . n +A 1 52 ASP 52 52 52 ASP ASP A . n +A 1 53 PHE 53 53 53 PHE PHE A . n +A 1 54 LEU 54 54 54 LEU LEU A . n +A 1 55 ASN 55 55 55 ASN ASN A . n +A 1 56 GLN 56 56 56 GLN GLN A . n +A 1 57 GLU 57 57 57 GLU GLU A . n +A 1 58 THR 58 58 58 THR THR A . n +A 1 59 ASN 59 59 59 ASN ASN A . n +A 1 60 THR 60 60 60 THR THR A . n +A 1 61 PHE 61 61 61 PHE PHE A . n +A 1 62 LYS 62 62 62 LYS LYS A . n +A 1 63 GLN 63 63 63 GLN GLN A . n +A 1 64 MET 64 64 64 MET MET A . n +A 1 65 VAL 65 65 65 VAL VAL A . n +A 1 66 GLU 66 66 66 GLU GLU A . n +A 1 67 LYS 67 67 67 LYS LYS A . n +A 1 68 ILE 68 68 68 ILE ILE A . n +A 1 69 LYS 69 69 69 LYS LYS A . n +A 1 70 LYS 70 70 70 LYS LYS A . n +A 1 71 SER 71 71 71 SER SER A . n +A 1 72 GLY 72 72 72 GLY GLY A . n +A 1 73 ALA 73 73 73 ALA ALA A . n +A 1 74 ASN 74 74 74 ASN ASN A . n +A 1 75 VAL 75 75 75 VAL VAL A . n +A 1 76 VAL 76 76 76 VAL VAL A . n +A 1 77 LEU 77 77 77 LEU LEU A . n +A 1 78 CYS 78 78 78 CYS CYS A . n +A 1 79 GLN 79 79 79 GLN GLN A . n +A 1 80 LYS 80 80 80 LYS LYS A . n +A 1 81 GLY 81 81 81 GLY GLY A . n +A 1 82 ILE 82 82 82 ILE ILE A . n +A 1 83 ASP 83 83 83 ASP ASP A . n +A 1 84 ASP 84 84 84 ASP ASP A . n +A 1 85 VAL 85 85 85 VAL VAL A . n +A 1 86 ALA 86 86 86 ALA ALA A . n +A 1 87 GLN 87 87 87 GLN GLN A . n +A 1 88 HIS 88 88 88 HIS HIS A . n +A 1 89 TYR 89 89 89 TYR TYR A . n +A 1 90 LEU 90 90 90 LEU LEU A . n +A 1 91 ALA 91 91 91 ALA ALA A . n +A 1 92 LYS 92 92 92 LYS LYS A . n +A 1 93 GLU 93 93 93 GLU GLU A . n +A 1 94 GLY 94 94 94 GLY GLY A . n +A 1 95 ILE 95 95 95 ILE ILE A . n +A 1 96 TYR 96 96 96 TYR TYR A . n +A 1 97 ALA 97 97 97 ALA ALA A . n +A 1 98 VAL 98 98 98 VAL VAL A . n +A 1 99 ARG 99 99 99 ARG ARG A . n +A 1 100 ARG 100 100 100 ARG ARG A . n +A 1 101 VAL 101 101 101 VAL VAL A . n +A 1 102 LYS 102 102 102 LYS LYS A . n +A 1 103 LYS 103 103 103 LYS LYS A . n +A 1 104 SER 104 104 104 SER SER A . n +A 1 105 ASP 105 105 105 ASP ASP A . n +A 1 106 MET 106 106 106 MET MET A . n +A 1 107 GLU 107 107 107 GLU GLU A . n +A 1 108 LYS 108 108 108 LYS LYS A . n +A 1 109 LEU 109 109 109 LEU LEU A . n +A 1 110 ALA 110 110 110 ALA ALA A . n +A 1 111 LYS 111 111 111 LYS LYS A . n +A 1 112 ALA 112 112 112 ALA ALA A . n +A 1 113 THR 113 113 113 THR THR A . n +A 1 114 GLY 114 114 114 GLY GLY A . n +A 1 115 ALA 115 115 115 ALA ALA A . n +A 1 116 LYS 116 116 116 LYS LYS A . n +A 1 117 ILE 117 117 117 ILE ILE A . n +A 1 118 VAL 118 118 118 VAL VAL A . n +A 1 119 THR 119 119 119 THR THR A . n +A 1 120 ASP 120 120 120 ASP ASP A . n +A 1 121 LEU 121 121 121 LEU LEU A . n +A 1 122 ASP 122 122 122 ASP ASP A . n +A 1 123 ASP 123 123 123 ASP ASP A . n +A 1 124 LEU 124 124 124 LEU LEU A . n +A 1 125 THR 125 125 125 THR THR A . n +A 1 126 PRO 126 126 126 PRO PRO A . n +A 1 127 SER 127 127 127 SER SER A . n +A 1 128 VAL 128 128 128 VAL VAL A . n +A 1 129 LEU 129 129 129 LEU LEU A . n +A 1 130 GLY 130 130 130 GLY GLY A . n +A 1 131 GLU 131 131 131 GLU GLU A . n +A 1 132 ALA 132 132 132 ALA ALA A . n +A 1 133 GLU 133 133 133 GLU GLU A . n +A 1 134 THR 134 134 134 THR THR A . n +A 1 135 VAL 135 135 135 VAL VAL A . n +A 1 136 GLU 136 136 136 GLU GLU A . n +A 1 137 GLU 137 137 137 GLU GLU A . n +A 1 138 ARG 138 138 138 ARG ARG A . n +A 1 139 LYS 139 139 139 LYS LYS A . n +A 1 140 ILE 140 140 140 ILE ILE A . n +A 1 141 GLY 141 141 141 GLY GLY A . n +A 1 142 ASP 142 142 142 ASP ASP A . n +A 1 143 ASP 143 143 143 ASP ASP A . n +A 1 144 ARG 144 144 144 ARG ARG A . n +A 1 145 MET 145 145 145 MET MET A . n +A 1 146 THR 146 146 146 THR THR A . n +A 1 147 PHE 147 147 147 PHE PHE A . n +A 1 148 VAL 148 148 148 VAL VAL A . n +A 1 149 MET 149 149 149 MET MET A . n +A 1 150 GLY 150 150 150 GLY GLY A . n +A 1 151 CYS 151 151 151 CYS CYS A . n +A 1 152 LYS 152 152 152 LYS LYS A . n +A 1 153 ASN 153 153 ? ? ? A . n +A 1 154 HIS 154 154 ? ? ? A . n +A 1 155 HIS 155 155 ? ? ? A . n +A 1 156 HIS 156 156 ? ? ? A . n +A 1 157 HIS 157 157 ? ? ? A . n +A 1 158 HIS 158 158 ? ? ? A . n +A 1 159 HIS 159 159 ? ? ? A . n +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +B 2 NA 1 160 3 NA NA A . +C 3 PO4 1 161 37 PO4 PO4 A . +D 3 PO4 1 162 38 PO4 PO4 A . +E 3 PO4 1 163 39 PO4 PO4 A . +F 4 HOH 1 164 1 HOH HOH A . +F 4 HOH 2 165 2 HOH HOH A . +F 4 HOH 3 166 4 HOH HOH A . +F 4 HOH 4 167 5 HOH HOH A . +F 4 HOH 5 168 6 HOH HOH A . +F 4 HOH 6 169 7 HOH HOH A . +F 4 HOH 7 170 8 HOH HOH A . +F 4 HOH 8 171 9 HOH HOH A . +F 4 HOH 9 172 10 HOH HOH A . +F 4 HOH 10 173 11 HOH HOH A . +F 4 HOH 11 174 12 HOH HOH A . +F 4 HOH 12 175 13 HOH HOH A . +F 4 HOH 13 176 14 HOH HOH A . +F 4 HOH 14 177 15 HOH HOH A . +F 4 HOH 15 178 16 HOH HOH A . +F 4 HOH 16 179 17 HOH HOH A . +F 4 HOH 17 180 18 HOH HOH A . +F 4 HOH 18 181 19 HOH HOH A . +F 4 HOH 19 182 20 HOH HOH A . +F 4 HOH 20 183 21 HOH HOH A . +F 4 HOH 21 184 22 HOH HOH A . +F 4 HOH 22 185 23 HOH HOH A . +F 4 HOH 23 186 24 HOH HOH A . +F 4 HOH 24 187 25 HOH HOH A . +F 4 HOH 25 188 26 HOH HOH A . +F 4 HOH 26 189 27 HOH HOH A . +F 4 HOH 27 190 28 HOH HOH A . +F 4 HOH 28 191 29 HOH HOH A . +F 4 HOH 29 192 30 HOH HOH A . +F 4 HOH 30 193 31 HOH HOH A . +F 4 HOH 31 194 32 HOH HOH A . +F 4 HOH 32 195 33 HOH HOH A . +F 4 HOH 33 196 34 HOH HOH A . +F 4 HOH 34 197 35 HOH HOH A . +F 4 HOH 35 198 36 HOH HOH A . +# +loop_ +_pdbx_unobs_or_zero_occ_atoms.id +_pdbx_unobs_or_zero_occ_atoms.PDB_model_num +_pdbx_unobs_or_zero_occ_atoms.polymer_flag +_pdbx_unobs_or_zero_occ_atoms.occupancy_flag +_pdbx_unobs_or_zero_occ_atoms.auth_asym_id +_pdbx_unobs_or_zero_occ_atoms.auth_comp_id +_pdbx_unobs_or_zero_occ_atoms.auth_seq_id +_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code +_pdbx_unobs_or_zero_occ_atoms.auth_atom_id +_pdbx_unobs_or_zero_occ_atoms.label_alt_id +_pdbx_unobs_or_zero_occ_atoms.label_asym_id +_pdbx_unobs_or_zero_occ_atoms.label_comp_id +_pdbx_unobs_or_zero_occ_atoms.label_seq_id +_pdbx_unobs_or_zero_occ_atoms.label_atom_id +1 1 Y 0 A LYS 111 ? CG ? A LYS 111 CG +2 1 Y 0 A LYS 111 ? CD ? A LYS 111 CD +3 1 Y 0 A LYS 111 ? CE ? A LYS 111 CE +4 1 Y 0 A LYS 111 ? NZ ? A LYS 111 NZ +5 1 Y 0 A LYS 116 ? CG ? A LYS 116 CG +6 1 Y 0 A LYS 116 ? CD ? A LYS 116 CD +7 1 Y 0 A LYS 116 ? CE ? A LYS 116 CE +8 1 Y 0 A LYS 116 ? NZ ? A LYS 116 NZ +9 1 Y 0 A ASP 120 ? CG ? A ASP 120 CG +10 1 Y 0 A ASP 120 ? OD1 ? A ASP 120 OD1 +11 1 Y 0 A ASP 120 ? OD2 ? A ASP 120 OD2 +12 1 Y 0 A ASP 122 ? CG ? A ASP 122 CG +13 1 Y 0 A ASP 122 ? OD1 ? A ASP 122 OD1 +14 1 Y 0 A ASP 122 ? OD2 ? A ASP 122 OD2 +15 1 Y 0 A ASP 123 ? CG ? A ASP 123 CG +16 1 Y 0 A ASP 123 ? OD1 ? A ASP 123 OD1 +17 1 Y 0 A ASP 123 ? OD2 ? A ASP 123 OD2 +# +loop_ +_software.name +_software.classification +_software.version +_software.citation_id +_software.pdbx_ordinal +MLPHARE phasing . ? 1 +SOLOMON phasing . ? 2 +X-PLOR refinement 3.851 ? 3 +DENZO 'data reduction' . ? 4 +SCALEPACK 'data scaling' . ? 5 +# +_cell.entry_id 1ASS +_cell.length_a 82.350 +_cell.length_b 82.350 +_cell.length_c 77.830 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 120.00 +_cell.Z_PDB 6 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 1ASS +_symmetry.space_group_name_H-M 'P 31 2 1' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 152 +# +_exptl.entry_id 1ASS +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number 1 +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 4.27 +_exptl_crystal.density_percent_sol 70. +_exptl_crystal.description ? +# +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.method ? +_exptl_crystal_grow.temp ? +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.pH 3.5 +_exptl_crystal_grow.pdbx_pH_range ? +_exptl_crystal_grow.pdbx_details 'pH 3.5' +# +_diffrn.id 1 +_diffrn.ambient_temp 100 +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_detector.diffrn_id 1 +_diffrn_detector.detector 'IMAGE PLATE' +_diffrn_detector.type MARRESEARCH +_diffrn_detector.pdbx_collection_date 1997-04-14 +_diffrn_detector.details MIRRORS +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.monochromator 'SI(111)' +_diffrn_radiation.pdbx_diffrn_protocol ? +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength 1.05 +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source SYNCHROTRON +_diffrn_source.type 'MPG/DESY, HAMBURG BEAMLINE BW6' +_diffrn_source.pdbx_synchrotron_site 'MPG/DESY, HAMBURG' +_diffrn_source.pdbx_synchrotron_beamline BW6 +_diffrn_source.pdbx_wavelength 1.05 +_diffrn_source.pdbx_wavelength_list ? +# +_reflns.entry_id 1ASS +_reflns.observed_criterion_sigma_I -3. +_reflns.observed_criterion_sigma_F ? +_reflns.d_resolution_low 18. +_reflns.d_resolution_high 2.3 +_reflns.number_obs 10935 +_reflns.number_all ? +_reflns.percent_possible_obs 96.3 +_reflns.pdbx_Rmerge_I_obs 0.0500000 +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_sigmaI 24.3 +_reflns.B_iso_Wilson_estimate 57.4 +_reflns.pdbx_redundancy 4.0 +_reflns.pdbx_ordinal 1 +_reflns.pdbx_diffrn_id 1 +# +_reflns_shell.d_res_high 2.3 +_reflns_shell.d_res_low ? +_reflns_shell.percent_possible_all 95.5 +_reflns_shell.Rmerge_I_obs 0.2560000 +_reflns_shell.pdbx_Rsym_value ? +_reflns_shell.meanI_over_sigI_obs 7.0 +_reflns_shell.pdbx_redundancy ? +_reflns_shell.pdbx_ordinal 1 +_reflns_shell.pdbx_diffrn_id 1 +# +_refine.entry_id 1ASS +_refine.ls_number_reflns_obs 12774 +_refine.ls_number_reflns_all ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F 0.0 +_refine.pdbx_data_cutoff_high_absF 1000000. +_refine.pdbx_data_cutoff_low_absF 0.001 +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_d_res_low 10. +_refine.ls_d_res_high 2.3 +_refine.ls_percent_reflns_obs 96.3 +_refine.ls_R_factor_obs 0.2220000 +_refine.ls_R_factor_all ? +_refine.ls_R_factor_R_work 0.2220000 +_refine.ls_R_factor_R_free 0.2510000 +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_percent_reflns_R_free 4.0 +_refine.ls_number_reflns_R_free 516 +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.occupancy_min ? +_refine.occupancy_max ? +_refine.B_iso_mean 60.0 +_refine.aniso_B[1][1] 22.95 +_refine.aniso_B[2][2] 22.95 +_refine.aniso_B[3][3] 16.28 +_refine.aniso_B[1][2] 8.95 +_refine.aniso_B[1][3] 0.0 +_refine.aniso_B[2][3] 0.0 +_refine.solvent_model_details ? +_refine.solvent_model_param_ksol ? +_refine.solvent_model_param_bsol ? +_refine.pdbx_ls_cross_valid_method RFREE +_refine.details ? +_refine.pdbx_starting_model ? +_refine.pdbx_method_to_determine_struct MIR +_refine.pdbx_isotropic_thermal_model RESTRAINED +_refine.pdbx_stereochemistry_target_values ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details 'CONCENTRIC SHELLS' +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_overall_ESU_R_Free ? +_refine.overall_SU_ML ? +_refine.overall_SU_B ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.correlation_coeff_Fo_to_Fc ? +_refine.correlation_coeff_Fo_to_Fc_free ? +_refine.pdbx_solvent_vdw_probe_radii ? +_refine.pdbx_solvent_ion_probe_radii ? +_refine.pdbx_solvent_shrinkage_radii ? +_refine.pdbx_overall_phase_error ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +# +_refine_analyze.entry_id 1ASS +_refine_analyze.Luzzati_coordinate_error_obs 0.39 +_refine_analyze.Luzzati_sigma_a_obs 0.46 +_refine_analyze.Luzzati_d_res_low_obs 5.0 +_refine_analyze.Luzzati_coordinate_error_free 0.48 +_refine_analyze.Luzzati_sigma_a_free 0.43 +_refine_analyze.Luzzati_d_res_low_free ? +_refine_analyze.number_disordered_residues ? +_refine_analyze.occupancy_sum_hydrogen ? +_refine_analyze.occupancy_sum_non_hydrogen ? +_refine_analyze.pdbx_refine_id 'X-RAY DIFFRACTION' +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 1175 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 16 +_refine_hist.number_atoms_solvent 35 +_refine_hist.number_atoms_total 1226 +_refine_hist.d_res_high 2.3 +_refine_hist.d_res_low 10. +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.number +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.pdbx_restraint_function +x_bond_d 0.017 ? ? ? 'X-RAY DIFFRACTION' ? +x_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg 2.031 ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d 25.70 ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d 1.686 ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_mcbond_it 3.25 1.50 ? ? 'X-RAY DIFFRACTION' ? +x_mcangle_it 4.62 2.00 ? ? 'X-RAY DIFFRACTION' ? +x_scbond_it 5.06 2.00 ? ? 'X-RAY DIFFRACTION' ? +x_scangle_it 7.35 2.50 ? ? 'X-RAY DIFFRACTION' ? +# +_refine_ls_shell.pdbx_total_number_of_bins_used ? +_refine_ls_shell.d_res_high 2.33 +_refine_ls_shell.d_res_low 2.40 +_refine_ls_shell.number_reflns_R_work ? +_refine_ls_shell.R_factor_R_work ? +_refine_ls_shell.percent_reflns_obs 95.5 +_refine_ls_shell.R_factor_R_free ? +_refine_ls_shell.R_factor_R_free_error ? +_refine_ls_shell.percent_reflns_R_free ? +_refine_ls_shell.number_reflns_R_free ? +_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_ls_shell.number_reflns_all ? +_refine_ls_shell.R_factor_all ? +# +loop_ +_pdbx_xplor_file.serial_no +_pdbx_xplor_file.param_file +_pdbx_xplor_file.topol_file +_pdbx_xplor_file.pdbx_refine_id +1 PARHCSDX.PRO TOPHCSDX.PRO 'X-RAY DIFFRACTION' +2 ? ? 'X-RAY DIFFRACTION' +# +_database_PDB_matrix.entry_id 1ASS +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_struct.entry_id 1ASS +_struct.title 'APICAL DOMAIN OF THE CHAPERONIN FROM THERMOPLASMA ACIDOPHILUM' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1ASS +_struct_keywords.pdbx_keywords CHAPERONIN +_struct_keywords.text 'CHAPERONIN, HSP60, THERMOSOME, TCP1, GROEL, THERMOPLASMA ACIDOPHILUM, ATP-BINDING' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 2 ? +C N N 3 ? +D N N 3 ? +E N N 3 ? +F N N 4 ? +# +_struct_ref.id 1 +_struct_ref.db_name UNP +_struct_ref.db_code THSA_THEAC +_struct_ref.entity_id 1 +_struct_ref.pdbx_db_accession P48424 +_struct_ref.pdbx_align_begin 1 +_struct_ref.pdbx_seq_one_letter_code +;MMTGQVPILVLKEGTQREQGKNAQRNNIEAAKAIADAVRTTLGPKGMDKMLVDSIGDIIISNDGATILKEMDVEHPTAKM +IVEVSKAQDTAVGDGTTTAVVLSGELLKQAETLLDQGVHPTVISNGYRLAVNEARKIIDEIAEKSTDDATLRKIALTALS +GKNTGLSNDFLADLVVKAVNAVAEVRDGKTIVDTANIKVDKKNGGSVNDTQFISGIVIDKEKVHSKMPDVVKNAKIALID +SALEIKKTEIEAKVQISDPSKIQDFLNQETNTFKQMVEKIKKSGANVVLCQKGIDDVAQHYLAKEGIYAVRRVKKSDMEK +LAKATGAKIVTDLDDLTPSVLGEAETVEERKIGDDRMTFVMGCKNPKAVSILIRGGTDHVVSEVERALNDAIRVVAITKE +DGKFLWGGGAVEAELAMRLAKYANSVGGREQLAIEAFAKALEIIPRTLAENAGIDPINTLIKLKAEHEKGRISVGVDLDN +NGVGDMKAKGVVDPLRVKTHALESAVEVATMILRIDDVIASKKSTPPSGQGGQGQGMPGGGMPEY +; +_struct_ref.pdbx_db_isoform ? +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.ref_id 1 +_struct_ref_seq.pdbx_PDB_id_code 1ASS +_struct_ref_seq.pdbx_strand_id A +_struct_ref_seq.seq_align_beg 2 +_struct_ref_seq.pdbx_seq_align_beg_ins_code ? +_struct_ref_seq.seq_align_end 153 +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_db_accession P48424 +_struct_ref_seq.db_align_beg 214 +_struct_ref_seq.pdbx_db_align_beg_ins_code ? +_struct_ref_seq.db_align_end 365 +_struct_ref_seq.pdbx_db_align_end_ins_code ? +_struct_ref_seq.pdbx_auth_seq_align_beg 2 +_struct_ref_seq.pdbx_auth_seq_align_end 153 +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_and_software_defined_assembly +_pdbx_struct_assembly.method_details PISA,PQS +_pdbx_struct_assembly.oligomeric_details dimeric +_pdbx_struct_assembly.oligomeric_count 2 +# +loop_ +_pdbx_struct_assembly_prop.biol_id +_pdbx_struct_assembly_prop.type +_pdbx_struct_assembly_prop.value +_pdbx_struct_assembly_prop.details +1 'ABSA (A^2)' 3910 ? +1 MORE -75 ? +1 'SSA (A^2)' 14710 ? +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1,2 +_pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F +# +loop_ +_pdbx_struct_oper_list.id +_pdbx_struct_oper_list.type +_pdbx_struct_oper_list.name +_pdbx_struct_oper_list.symmetry_operation +_pdbx_struct_oper_list.matrix[1][1] +_pdbx_struct_oper_list.matrix[1][2] +_pdbx_struct_oper_list.matrix[1][3] +_pdbx_struct_oper_list.vector[1] +_pdbx_struct_oper_list.matrix[2][1] +_pdbx_struct_oper_list.matrix[2][2] +_pdbx_struct_oper_list.matrix[2][3] +_pdbx_struct_oper_list.vector[2] +_pdbx_struct_oper_list.matrix[3][1] +_pdbx_struct_oper_list.matrix[3][2] +_pdbx_struct_oper_list.matrix[3][3] +_pdbx_struct_oper_list.vector[3] +1 'identity operation' 1_555 x,y,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 +0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 +2 'crystal symmetry operation' 4_556 y,x,-z+1 -0.5000000000 0.8660254038 0.0000000000 0.0000000000 0.8660254038 0.5000000000 +0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 77.8300000000 +# +_struct_biol.id 1 +# +loop_ +_struct_conf.conf_type_id +_struct_conf.id +_struct_conf.pdbx_PDB_helix_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_seq_id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.end_label_comp_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_seq_id +_struct_conf.pdbx_end_PDB_ins_code +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_seq_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_seq_id +_struct_conf.pdbx_PDB_helix_class +_struct_conf.details +_struct_conf.pdbx_PDB_helix_length +HELX_P HELX_P1 1 LYS A 35 ? GLN A 43 ? LYS A 35 GLN A 43 1 ? 9 +HELX_P HELX_P2 2 PRO A 47 ? SER A 71 ? PRO A 47 SER A 71 5 ? 25 +HELX_P HELX_P3 3 ASP A 84 ? GLU A 93 ? ASP A 84 GLU A 93 1 ? 10 +HELX_P HELX_P4 4 LYS A 103 ? THR A 113 ? LYS A 103 THR A 113 1 ? 11 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +loop_ +_struct_sheet.id +_struct_sheet.type +_struct_sheet.number_strands +_struct_sheet.details +A ? 4 ? +B ? 4 ? +# +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +A 1 2 ? anti-parallel +A 2 3 ? anti-parallel +A 3 4 ? anti-parallel +B 1 2 ? anti-parallel +B 2 3 ? parallel +B 3 4 ? parallel +# +loop_ +_struct_sheet_range.sheet_id +_struct_sheet_range.id +_struct_sheet_range.beg_label_comp_id +_struct_sheet_range.beg_label_asym_id +_struct_sheet_range.beg_label_seq_id +_struct_sheet_range.pdbx_beg_PDB_ins_code +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.pdbx_end_PDB_ins_code +_struct_sheet_range.beg_auth_comp_id +_struct_sheet_range.beg_auth_asym_id +_struct_sheet_range.beg_auth_seq_id +_struct_sheet_range.end_auth_comp_id +_struct_sheet_range.end_auth_asym_id +_struct_sheet_range.end_auth_seq_id +A 1 ILE A 4 ? ILE A 6 ? ILE A 4 ILE A 6 +A 2 ASP A 143 ? MET A 149 ? ASP A 143 MET A 149 +A 3 THR A 134 ? ILE A 140 ? THR A 134 ILE A 140 +A 4 VAL A 18 ? LYS A 20 ? VAL A 18 LYS A 20 +B 1 GLY A 130 ? ALA A 132 ? GLY A 130 ALA A 132 +B 2 ALA A 22 ? ILE A 27 ? ALA A 22 ILE A 27 +B 3 VAL A 75 ? CYS A 78 ? VAL A 75 CYS A 78 +B 4 TYR A 96 ? VAL A 98 ? TYR A 96 VAL A 98 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +A 1 2 O ILE A 4 ? O ILE A 4 N VAL A 148 ? N VAL A 148 +A 2 3 O ASP A 143 ? O ASP A 143 N ILE A 140 ? N ILE A 140 +A 3 4 O VAL A 135 ? O VAL A 135 N VAL A 19 ? N VAL A 19 +B 1 2 O GLY A 130 ? O GLY A 130 N ILE A 24 ? N ILE A 24 +B 2 3 O ALA A 25 ? O ALA A 25 N VAL A 75 ? N VAL A 75 +B 3 4 O VAL A 76 ? O VAL A 76 N TYR A 96 ? N TYR A 96 +# +loop_ +_struct_site.id +_struct_site.pdbx_evidence_code +_struct_site.pdbx_auth_asym_id +_struct_site.pdbx_auth_comp_id +_struct_site.pdbx_auth_seq_id +_struct_site.pdbx_auth_ins_code +_struct_site.pdbx_num_residues +_struct_site.details +AC1 Software A NA 160 ? 3 'BINDING SITE FOR RESIDUE NA A 160' +AC2 Software A PO4 161 ? 4 'BINDING SITE FOR RESIDUE PO4 A 161' +AC3 Software A PO4 162 ? 4 'BINDING SITE FOR RESIDUE PO4 A 162' +AC4 Software A PO4 163 ? 4 'BINDING SITE FOR RESIDUE PO4 A 163' +# +loop_ +_struct_site_gen.id +_struct_site_gen.site_id +_struct_site_gen.pdbx_num_res +_struct_site_gen.label_comp_id +_struct_site_gen.label_asym_id +_struct_site_gen.label_seq_id +_struct_site_gen.pdbx_auth_ins_code +_struct_site_gen.auth_comp_id +_struct_site_gen.auth_asym_id +_struct_site_gen.auth_seq_id +_struct_site_gen.label_atom_id +_struct_site_gen.label_alt_id +_struct_site_gen.symmetry +_struct_site_gen.details +1 AC1 3 ASP A 28 ? ASP A 28 . ? 1_555 ? +2 AC1 3 GLN A 79 ? GLN A 79 . ? 1_555 ? +3 AC1 3 LYS A 103 ? LYS A 103 . ? 1_555 ? +4 AC2 4 HIS A 12 ? HIS A 12 . ? 1_555 ? +5 AC2 4 LYS A 14 ? LYS A 14 . ? 1_555 ? +6 AC2 4 HIS A 88 ? HIS A 88 . ? 1_555 ? +7 AC2 4 ALA A 91 ? ALA A 91 . ? 1_555 ? +8 AC3 4 LYS A 35 ? LYS A 35 . ? 4_556 ? +9 AC3 4 PRO A 47 ? PRO A 47 . ? 1_555 ? +10 AC3 4 HOH F . ? HOH A 164 . ? 4_556 ? +11 AC3 4 HOH F . ? HOH A 190 . ? 1_555 ? +12 AC4 4 GLU A 32 ? GLU A 32 . ? 4_556 ? +13 AC4 4 ARG A 100 ? ARG A 100 . ? 4_556 ? +14 AC4 4 HOH F . ? HOH A 171 . ? 4_556 ? +15 AC4 4 HOH F . ? HOH A 173 . ? 1_555 ? +# +loop_ +_pdbx_validate_torsion.id +_pdbx_validate_torsion.PDB_model_num +_pdbx_validate_torsion.auth_comp_id +_pdbx_validate_torsion.auth_asym_id +_pdbx_validate_torsion.auth_seq_id +_pdbx_validate_torsion.PDB_ins_code +_pdbx_validate_torsion.label_alt_id +_pdbx_validate_torsion.phi +_pdbx_validate_torsion.psi +1 1 SER A 2 ? ? -71.62 34.46 +2 1 ASN A 21 ? ? 43.16 77.52 +3 1 LYS A 80 ? ? -121.70 -161.80 +4 1 THR A 119 ? ? -126.39 -63.75 +5 1 LEU A 121 ? ? -56.65 28.46 +6 1 PRO A 126 ? ? -67.87 0.97 +# +loop_ +_pdbx_unobs_or_zero_occ_residues.id +_pdbx_unobs_or_zero_occ_residues.PDB_model_num +_pdbx_unobs_or_zero_occ_residues.polymer_flag +_pdbx_unobs_or_zero_occ_residues.occupancy_flag +_pdbx_unobs_or_zero_occ_residues.auth_asym_id +_pdbx_unobs_or_zero_occ_residues.auth_comp_id +_pdbx_unobs_or_zero_occ_residues.auth_seq_id +_pdbx_unobs_or_zero_occ_residues.PDB_ins_code +_pdbx_unobs_or_zero_occ_residues.label_asym_id +_pdbx_unobs_or_zero_occ_residues.label_comp_id +_pdbx_unobs_or_zero_occ_residues.label_seq_id +1 1 Y 1 A ASN 153 ? A ASN 153 +2 1 Y 1 A HIS 154 ? A HIS 154 +3 1 Y 1 A HIS 155 ? A HIS 155 +4 1 Y 1 A HIS 156 ? A HIS 156 +5 1 Y 1 A HIS 157 ? A HIS 157 +6 1 Y 1 A HIS 158 ? A HIS 158 +7 1 Y 1 A HIS 159 ? A HIS 159 +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +ALA N N N N 1 +ALA CA C N S 2 +ALA C C N N 3 +ALA O O N N 4 +ALA CB C N N 5 +ALA OXT O N N 6 +ALA H H N N 7 +ALA H2 H N N 8 +ALA HA H N N 9 +ALA HB1 H N N 10 +ALA HB2 H N N 11 +ALA HB3 H N N 12 +ALA HXT H N N 13 +ARG N N N N 14 +ARG CA C N S 15 +ARG C C N N 16 +ARG O O N N 17 +ARG CB C N N 18 +ARG CG C N N 19 +ARG CD C N N 20 +ARG NE N N N 21 +ARG CZ C N N 22 +ARG NH1 N N N 23 +ARG NH2 N N N 24 +ARG OXT O N N 25 +ARG H H N N 26 +ARG H2 H N N 27 +ARG HA H N N 28 +ARG HB2 H N N 29 +ARG HB3 H N N 30 +ARG HG2 H N N 31 +ARG HG3 H N N 32 +ARG HD2 H N N 33 +ARG HD3 H N N 34 +ARG HE H N N 35 +ARG HH11 H N N 36 +ARG HH12 H N N 37 +ARG HH21 H N N 38 +ARG HH22 H N N 39 +ARG HXT H N N 40 +ASN N N N N 41 +ASN CA C N S 42 +ASN C C N N 43 +ASN O O N N 44 +ASN CB C N N 45 +ASN CG C N N 46 +ASN OD1 O N N 47 +ASN ND2 N N N 48 +ASN OXT O N N 49 +ASN H H N N 50 +ASN H2 H N N 51 +ASN HA H N N 52 +ASN HB2 H N N 53 +ASN HB3 H N N 54 +ASN HD21 H N N 55 +ASN HD22 H N N 56 +ASN HXT H N N 57 +ASP N N N N 58 +ASP CA C N S 59 +ASP C C N N 60 +ASP O O N N 61 +ASP CB C N N 62 +ASP CG C N N 63 +ASP OD1 O N N 64 +ASP OD2 O N N 65 +ASP OXT O N N 66 +ASP H H N N 67 +ASP H2 H N N 68 +ASP HA H N N 69 +ASP HB2 H N N 70 +ASP HB3 H N N 71 +ASP HD2 H N N 72 +ASP HXT H N N 73 +CYS N N N N 74 +CYS CA C N R 75 +CYS C C N N 76 +CYS O O N N 77 +CYS CB C N N 78 +CYS SG S N N 79 +CYS OXT O N N 80 +CYS H H N N 81 +CYS H2 H N N 82 +CYS HA H N N 83 +CYS HB2 H N N 84 +CYS HB3 H N N 85 +CYS HG H N N 86 +CYS HXT H N N 87 +GLN N N N N 88 +GLN CA C N S 89 +GLN C C N N 90 +GLN O O N N 91 +GLN CB C N N 92 +GLN CG C N N 93 +GLN CD C N N 94 +GLN OE1 O N N 95 +GLN NE2 N N N 96 +GLN OXT O N N 97 +GLN H H N N 98 +GLN H2 H N N 99 +GLN HA H N N 100 +GLN HB2 H N N 101 +GLN HB3 H N N 102 +GLN HG2 H N N 103 +GLN HG3 H N N 104 +GLN HE21 H N N 105 +GLN HE22 H N N 106 +GLN HXT H N N 107 +GLU N N N N 108 +GLU CA C N S 109 +GLU C C N N 110 +GLU O O N N 111 +GLU CB C N N 112 +GLU CG C N N 113 +GLU CD C N N 114 +GLU OE1 O N N 115 +GLU OE2 O N N 116 +GLU OXT O N N 117 +GLU H H N N 118 +GLU H2 H N N 119 +GLU HA H N N 120 +GLU HB2 H N N 121 +GLU HB3 H N N 122 +GLU HG2 H N N 123 +GLU HG3 H N N 124 +GLU HE2 H N N 125 +GLU HXT H N N 126 +GLY N N N N 127 +GLY CA C N N 128 +GLY C C N N 129 +GLY O O N N 130 +GLY OXT O N N 131 +GLY H H N N 132 +GLY H2 H N N 133 +GLY HA2 H N N 134 +GLY HA3 H N N 135 +GLY HXT H N N 136 +HIS N N N N 137 +HIS CA C N S 138 +HIS C C N N 139 +HIS O O N N 140 +HIS CB C N N 141 +HIS CG C Y N 142 +HIS ND1 N Y N 143 +HIS CD2 C Y N 144 +HIS CE1 C Y N 145 +HIS NE2 N Y N 146 +HIS OXT O N N 147 +HIS H H N N 148 +HIS H2 H N N 149 +HIS HA H N N 150 +HIS HB2 H N N 151 +HIS HB3 H N N 152 +HIS HD1 H N N 153 +HIS HD2 H N N 154 +HIS HE1 H N N 155 +HIS HE2 H N N 156 +HIS HXT H N N 157 +HOH O O N N 158 +HOH H1 H N N 159 +HOH H2 H N N 160 +ILE N N N N 161 +ILE CA C N S 162 +ILE C C N N 163 +ILE O O N N 164 +ILE CB C N S 165 +ILE CG1 C N N 166 +ILE CG2 C N N 167 +ILE CD1 C N N 168 +ILE OXT O N N 169 +ILE H H N N 170 +ILE H2 H N N 171 +ILE HA H N N 172 +ILE HB H N N 173 +ILE HG12 H N N 174 +ILE HG13 H N N 175 +ILE HG21 H N N 176 +ILE HG22 H N N 177 +ILE HG23 H N N 178 +ILE HD11 H N N 179 +ILE HD12 H N N 180 +ILE HD13 H N N 181 +ILE HXT H N N 182 +LEU N N N N 183 +LEU CA C N S 184 +LEU C C N N 185 +LEU O O N N 186 +LEU CB C N N 187 +LEU CG C N N 188 +LEU CD1 C N N 189 +LEU CD2 C N N 190 +LEU OXT O N N 191 +LEU H H N N 192 +LEU H2 H N N 193 +LEU HA H N N 194 +LEU HB2 H N N 195 +LEU HB3 H N N 196 +LEU HG H N N 197 +LEU HD11 H N N 198 +LEU HD12 H N N 199 +LEU HD13 H N N 200 +LEU HD21 H N N 201 +LEU HD22 H N N 202 +LEU HD23 H N N 203 +LEU HXT H N N 204 +LYS N N N N 205 +LYS CA C N S 206 +LYS C C N N 207 +LYS O O N N 208 +LYS CB C N N 209 +LYS CG C N N 210 +LYS CD C N N 211 +LYS CE C N N 212 +LYS NZ N N N 213 +LYS OXT O N N 214 +LYS H H N N 215 +LYS H2 H N N 216 +LYS HA H N N 217 +LYS HB2 H N N 218 +LYS HB3 H N N 219 +LYS HG2 H N N 220 +LYS HG3 H N N 221 +LYS HD2 H N N 222 +LYS HD3 H N N 223 +LYS HE2 H N N 224 +LYS HE3 H N N 225 +LYS HZ1 H N N 226 +LYS HZ2 H N N 227 +LYS HZ3 H N N 228 +LYS HXT H N N 229 +MET N N N N 230 +MET CA C N S 231 +MET C C N N 232 +MET O O N N 233 +MET CB C N N 234 +MET CG C N N 235 +MET SD S N N 236 +MET CE C N N 237 +MET OXT O N N 238 +MET H H N N 239 +MET H2 H N N 240 +MET HA H N N 241 +MET HB2 H N N 242 +MET HB3 H N N 243 +MET HG2 H N N 244 +MET HG3 H N N 245 +MET HE1 H N N 246 +MET HE2 H N N 247 +MET HE3 H N N 248 +MET HXT H N N 249 +NA NA NA N N 250 +PHE N N N N 251 +PHE CA C N S 252 +PHE C C N N 253 +PHE O O N N 254 +PHE CB C N N 255 +PHE CG C Y N 256 +PHE CD1 C Y N 257 +PHE CD2 C Y N 258 +PHE CE1 C Y N 259 +PHE CE2 C Y N 260 +PHE CZ C Y N 261 +PHE OXT O N N 262 +PHE H H N N 263 +PHE H2 H N N 264 +PHE HA H N N 265 +PHE HB2 H N N 266 +PHE HB3 H N N 267 +PHE HD1 H N N 268 +PHE HD2 H N N 269 +PHE HE1 H N N 270 +PHE HE2 H N N 271 +PHE HZ H N N 272 +PHE HXT H N N 273 +PO4 P P N N 274 +PO4 O1 O N N 275 +PO4 O2 O N N 276 +PO4 O3 O N N 277 +PO4 O4 O N N 278 +PRO N N N N 279 +PRO CA C N S 280 +PRO C C N N 281 +PRO O O N N 282 +PRO CB C N N 283 +PRO CG C N N 284 +PRO CD C N N 285 +PRO OXT O N N 286 +PRO H H N N 287 +PRO HA H N N 288 +PRO HB2 H N N 289 +PRO HB3 H N N 290 +PRO HG2 H N N 291 +PRO HG3 H N N 292 +PRO HD2 H N N 293 +PRO HD3 H N N 294 +PRO HXT H N N 295 +SER N N N N 296 +SER CA C N S 297 +SER C C N N 298 +SER O O N N 299 +SER CB C N N 300 +SER OG O N N 301 +SER OXT O N N 302 +SER H H N N 303 +SER H2 H N N 304 +SER HA H N N 305 +SER HB2 H N N 306 +SER HB3 H N N 307 +SER HG H N N 308 +SER HXT H N N 309 +THR N N N N 310 +THR CA C N S 311 +THR C C N N 312 +THR O O N N 313 +THR CB C N R 314 +THR OG1 O N N 315 +THR CG2 C N N 316 +THR OXT O N N 317 +THR H H N N 318 +THR H2 H N N 319 +THR HA H N N 320 +THR HB H N N 321 +THR HG1 H N N 322 +THR HG21 H N N 323 +THR HG22 H N N 324 +THR HG23 H N N 325 +THR HXT H N N 326 +TYR N N N N 327 +TYR CA C N S 328 +TYR C C N N 329 +TYR O O N N 330 +TYR CB C N N 331 +TYR CG C Y N 332 +TYR CD1 C Y N 333 +TYR CD2 C Y N 334 +TYR CE1 C Y N 335 +TYR CE2 C Y N 336 +TYR CZ C Y N 337 +TYR OH O N N 338 +TYR OXT O N N 339 +TYR H H N N 340 +TYR H2 H N N 341 +TYR HA H N N 342 +TYR HB2 H N N 343 +TYR HB3 H N N 344 +TYR HD1 H N N 345 +TYR HD2 H N N 346 +TYR HE1 H N N 347 +TYR HE2 H N N 348 +TYR HH H N N 349 +TYR HXT H N N 350 +VAL N N N N 351 +VAL CA C N S 352 +VAL C C N N 353 +VAL O O N N 354 +VAL CB C N N 355 +VAL CG1 C N N 356 +VAL CG2 C N N 357 +VAL OXT O N N 358 +VAL H H N N 359 +VAL H2 H N N 360 +VAL HA H N N 361 +VAL HB H N N 362 +VAL HG11 H N N 363 +VAL HG12 H N N 364 +VAL HG13 H N N 365 +VAL HG21 H N N 366 +VAL HG22 H N N 367 +VAL HG23 H N N 368 +VAL HXT H N N 369 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ALA N CA sing N N 1 +ALA N H sing N N 2 +ALA N H2 sing N N 3 +ALA CA C sing N N 4 +ALA CA CB sing N N 5 +ALA CA HA sing N N 6 +ALA C O doub N N 7 +ALA C OXT sing N N 8 +ALA CB HB1 sing N N 9 +ALA CB HB2 sing N N 10 +ALA CB HB3 sing N N 11 +ALA OXT HXT sing N N 12 +ARG N CA sing N N 13 +ARG N H sing N N 14 +ARG N H2 sing N N 15 +ARG CA C sing N N 16 +ARG CA CB sing N N 17 +ARG CA HA sing N N 18 +ARG C O doub N N 19 +ARG C OXT sing N N 20 +ARG CB CG sing N N 21 +ARG CB HB2 sing N N 22 +ARG CB HB3 sing N N 23 +ARG CG CD sing N N 24 +ARG CG HG2 sing N N 25 +ARG CG HG3 sing N N 26 +ARG CD NE sing N N 27 +ARG CD HD2 sing N N 28 +ARG CD HD3 sing N N 29 +ARG NE CZ sing N N 30 +ARG NE HE sing N N 31 +ARG CZ NH1 sing N N 32 +ARG CZ NH2 doub N N 33 +ARG NH1 HH11 sing N N 34 +ARG NH1 HH12 sing N N 35 +ARG NH2 HH21 sing N N 36 +ARG NH2 HH22 sing N N 37 +ARG OXT HXT sing N N 38 +ASN N CA sing N N 39 +ASN N H sing N N 40 +ASN N H2 sing N N 41 +ASN CA C sing N N 42 +ASN CA CB sing N N 43 +ASN CA HA sing N N 44 +ASN C O doub N N 45 +ASN C OXT sing N N 46 +ASN CB CG sing N N 47 +ASN CB HB2 sing N N 48 +ASN CB HB3 sing N N 49 +ASN CG OD1 doub N N 50 +ASN CG ND2 sing N N 51 +ASN ND2 HD21 sing N N 52 +ASN ND2 HD22 sing N N 53 +ASN OXT HXT sing N N 54 +ASP N CA sing N N 55 +ASP N H sing N N 56 +ASP N H2 sing N N 57 +ASP CA C sing N N 58 +ASP CA CB sing N N 59 +ASP CA HA sing N N 60 +ASP C O doub N N 61 +ASP C OXT sing N N 62 +ASP CB CG sing N N 63 +ASP CB HB2 sing N N 64 +ASP CB HB3 sing N N 65 +ASP CG OD1 doub N N 66 +ASP CG OD2 sing N N 67 +ASP OD2 HD2 sing N N 68 +ASP OXT HXT sing N N 69 +CYS N CA sing N N 70 +CYS N H sing N N 71 +CYS N H2 sing N N 72 +CYS CA C sing N N 73 +CYS CA CB sing N N 74 +CYS CA HA sing N N 75 +CYS C O doub N N 76 +CYS C OXT sing N N 77 +CYS CB SG sing N N 78 +CYS CB HB2 sing N N 79 +CYS CB HB3 sing N N 80 +CYS SG HG sing N N 81 +CYS OXT HXT sing N N 82 +GLN N CA sing N N 83 +GLN N H sing N N 84 +GLN N H2 sing N N 85 +GLN CA C sing N N 86 +GLN CA CB sing N N 87 +GLN CA HA sing N N 88 +GLN C O doub N N 89 +GLN C OXT sing N N 90 +GLN CB CG sing N N 91 +GLN CB HB2 sing N N 92 +GLN CB HB3 sing N N 93 +GLN CG CD sing N N 94 +GLN CG HG2 sing N N 95 +GLN CG HG3 sing N N 96 +GLN CD OE1 doub N N 97 +GLN CD NE2 sing N N 98 +GLN NE2 HE21 sing N N 99 +GLN NE2 HE22 sing N N 100 +GLN OXT HXT sing N N 101 +GLU N CA sing N N 102 +GLU N H sing N N 103 +GLU N H2 sing N N 104 +GLU CA C sing N N 105 +GLU CA CB sing N N 106 +GLU CA HA sing N N 107 +GLU C O doub N N 108 +GLU C OXT sing N N 109 +GLU CB CG sing N N 110 +GLU CB HB2 sing N N 111 +GLU CB HB3 sing N N 112 +GLU CG CD sing N N 113 +GLU CG HG2 sing N N 114 +GLU CG HG3 sing N N 115 +GLU CD OE1 doub N N 116 +GLU CD OE2 sing N N 117 +GLU OE2 HE2 sing N N 118 +GLU OXT HXT sing N N 119 +GLY N CA sing N N 120 +GLY N H sing N N 121 +GLY N H2 sing N N 122 +GLY CA C sing N N 123 +GLY CA HA2 sing N N 124 +GLY CA HA3 sing N N 125 +GLY C O doub N N 126 +GLY C OXT sing N N 127 +GLY OXT HXT sing N N 128 +HIS N CA sing N N 129 +HIS N H sing N N 130 +HIS N H2 sing N N 131 +HIS CA C sing N N 132 +HIS CA CB sing N N 133 +HIS CA HA sing N N 134 +HIS C O doub N N 135 +HIS C OXT sing N N 136 +HIS CB CG sing N N 137 +HIS CB HB2 sing N N 138 +HIS CB HB3 sing N N 139 +HIS CG ND1 sing Y N 140 +HIS CG CD2 doub Y N 141 +HIS ND1 CE1 doub Y N 142 +HIS ND1 HD1 sing N N 143 +HIS CD2 NE2 sing Y N 144 +HIS CD2 HD2 sing N N 145 +HIS CE1 NE2 sing Y N 146 +HIS CE1 HE1 sing N N 147 +HIS NE2 HE2 sing N N 148 +HIS OXT HXT sing N N 149 +HOH O H1 sing N N 150 +HOH O H2 sing N N 151 +ILE N CA sing N N 152 +ILE N H sing N N 153 +ILE N H2 sing N N 154 +ILE CA C sing N N 155 +ILE CA CB sing N N 156 +ILE CA HA sing N N 157 +ILE C O doub N N 158 +ILE C OXT sing N N 159 +ILE CB CG1 sing N N 160 +ILE CB CG2 sing N N 161 +ILE CB HB sing N N 162 +ILE CG1 CD1 sing N N 163 +ILE CG1 HG12 sing N N 164 +ILE CG1 HG13 sing N N 165 +ILE CG2 HG21 sing N N 166 +ILE CG2 HG22 sing N N 167 +ILE CG2 HG23 sing N N 168 +ILE CD1 HD11 sing N N 169 +ILE CD1 HD12 sing N N 170 +ILE CD1 HD13 sing N N 171 +ILE OXT HXT sing N N 172 +LEU N CA sing N N 173 +LEU N H sing N N 174 +LEU N H2 sing N N 175 +LEU CA C sing N N 176 +LEU CA CB sing N N 177 +LEU CA HA sing N N 178 +LEU C O doub N N 179 +LEU C OXT sing N N 180 +LEU CB CG sing N N 181 +LEU CB HB2 sing N N 182 +LEU CB HB3 sing N N 183 +LEU CG CD1 sing N N 184 +LEU CG CD2 sing N N 185 +LEU CG HG sing N N 186 +LEU CD1 HD11 sing N N 187 +LEU CD1 HD12 sing N N 188 +LEU CD1 HD13 sing N N 189 +LEU CD2 HD21 sing N N 190 +LEU CD2 HD22 sing N N 191 +LEU CD2 HD23 sing N N 192 +LEU OXT HXT sing N N 193 +LYS N CA sing N N 194 +LYS N H sing N N 195 +LYS N H2 sing N N 196 +LYS CA C sing N N 197 +LYS CA CB sing N N 198 +LYS CA HA sing N N 199 +LYS C O doub N N 200 +LYS C OXT sing N N 201 +LYS CB CG sing N N 202 +LYS CB HB2 sing N N 203 +LYS CB HB3 sing N N 204 +LYS CG CD sing N N 205 +LYS CG HG2 sing N N 206 +LYS CG HG3 sing N N 207 +LYS CD CE sing N N 208 +LYS CD HD2 sing N N 209 +LYS CD HD3 sing N N 210 +LYS CE NZ sing N N 211 +LYS CE HE2 sing N N 212 +LYS CE HE3 sing N N 213 +LYS NZ HZ1 sing N N 214 +LYS NZ HZ2 sing N N 215 +LYS NZ HZ3 sing N N 216 +LYS OXT HXT sing N N 217 +MET N CA sing N N 218 +MET N H sing N N 219 +MET N H2 sing N N 220 +MET CA C sing N N 221 +MET CA CB sing N N 222 +MET CA HA sing N N 223 +MET C O doub N N 224 +MET C OXT sing N N 225 +MET CB CG sing N N 226 +MET CB HB2 sing N N 227 +MET CB HB3 sing N N 228 +MET CG SD sing N N 229 +MET CG HG2 sing N N 230 +MET CG HG3 sing N N 231 +MET SD CE sing N N 232 +MET CE HE1 sing N N 233 +MET CE HE2 sing N N 234 +MET CE HE3 sing N N 235 +MET OXT HXT sing N N 236 +PHE N CA sing N N 237 +PHE N H sing N N 238 +PHE N H2 sing N N 239 +PHE CA C sing N N 240 +PHE CA CB sing N N 241 +PHE CA HA sing N N 242 +PHE C O doub N N 243 +PHE C OXT sing N N 244 +PHE CB CG sing N N 245 +PHE CB HB2 sing N N 246 +PHE CB HB3 sing N N 247 +PHE CG CD1 doub Y N 248 +PHE CG CD2 sing Y N 249 +PHE CD1 CE1 sing Y N 250 +PHE CD1 HD1 sing N N 251 +PHE CD2 CE2 doub Y N 252 +PHE CD2 HD2 sing N N 253 +PHE CE1 CZ doub Y N 254 +PHE CE1 HE1 sing N N 255 +PHE CE2 CZ sing Y N 256 +PHE CE2 HE2 sing N N 257 +PHE CZ HZ sing N N 258 +PHE OXT HXT sing N N 259 +PO4 P O1 doub N N 260 +PO4 P O2 sing N N 261 +PO4 P O3 sing N N 262 +PO4 P O4 sing N N 263 +PRO N CA sing N N 264 +PRO N CD sing N N 265 +PRO N H sing N N 266 +PRO CA C sing N N 267 +PRO CA CB sing N N 268 +PRO CA HA sing N N 269 +PRO C O doub N N 270 +PRO C OXT sing N N 271 +PRO CB CG sing N N 272 +PRO CB HB2 sing N N 273 +PRO CB HB3 sing N N 274 +PRO CG CD sing N N 275 +PRO CG HG2 sing N N 276 +PRO CG HG3 sing N N 277 +PRO CD HD2 sing N N 278 +PRO CD HD3 sing N N 279 +PRO OXT HXT sing N N 280 +SER N CA sing N N 281 +SER N H sing N N 282 +SER N H2 sing N N 283 +SER CA C sing N N 284 +SER CA CB sing N N 285 +SER CA HA sing N N 286 +SER C O doub N N 287 +SER C OXT sing N N 288 +SER CB OG sing N N 289 +SER CB HB2 sing N N 290 +SER CB HB3 sing N N 291 +SER OG HG sing N N 292 +SER OXT HXT sing N N 293 +THR N CA sing N N 294 +THR N H sing N N 295 +THR N H2 sing N N 296 +THR CA C sing N N 297 +THR CA CB sing N N 298 +THR CA HA sing N N 299 +THR C O doub N N 300 +THR C OXT sing N N 301 +THR CB OG1 sing N N 302 +THR CB CG2 sing N N 303 +THR CB HB sing N N 304 +THR OG1 HG1 sing N N 305 +THR CG2 HG21 sing N N 306 +THR CG2 HG22 sing N N 307 +THR CG2 HG23 sing N N 308 +THR OXT HXT sing N N 309 +TYR N CA sing N N 310 +TYR N H sing N N 311 +TYR N H2 sing N N 312 +TYR CA C sing N N 313 +TYR CA CB sing N N 314 +TYR CA HA sing N N 315 +TYR C O doub N N 316 +TYR C OXT sing N N 317 +TYR CB CG sing N N 318 +TYR CB HB2 sing N N 319 +TYR CB HB3 sing N N 320 +TYR CG CD1 doub Y N 321 +TYR CG CD2 sing Y N 322 +TYR CD1 CE1 sing Y N 323 +TYR CD1 HD1 sing N N 324 +TYR CD2 CE2 doub Y N 325 +TYR CD2 HD2 sing N N 326 +TYR CE1 CZ doub Y N 327 +TYR CE1 HE1 sing N N 328 +TYR CE2 CZ sing Y N 329 +TYR CE2 HE2 sing N N 330 +TYR CZ OH sing N N 331 +TYR OH HH sing N N 332 +TYR OXT HXT sing N N 333 +VAL N CA sing N N 334 +VAL N H sing N N 335 +VAL N H2 sing N N 336 +VAL CA C sing N N 337 +VAL CA CB sing N N 338 +VAL CA HA sing N N 339 +VAL C O doub N N 340 +VAL C OXT sing N N 341 +VAL CB CG1 sing N N 342 +VAL CB CG2 sing N N 343 +VAL CB HB sing N N 344 +VAL CG1 HG11 sing N N 345 +VAL CG1 HG12 sing N N 346 +VAL CG1 HG13 sing N N 347 +VAL CG2 HG21 sing N N 348 +VAL CG2 HG22 sing N N 349 +VAL CG2 HG23 sing N N 350 +VAL OXT HXT sing N N 351 +# +_atom_sites.entry_id 1ASS +_atom_sites.fract_transf_matrix[1][1] 0.012143 +_atom_sites.fract_transf_matrix[1][2] 0.007011 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.014022 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.012849 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +C +N +NA +O +P +S +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . MET A 1 1 ? 47.477 -2.789 44.997 1.00 99.98 ? 1 MET A N 1 +ATOM 2 C CA . MET A 1 1 ? 47.424 -2.432 46.442 1.00 100.00 ? 1 MET A CA 1 +ATOM 3 C C . MET A 1 1 ? 46.364 -3.208 47.228 1.00 98.47 ? 1 MET A C 1 +ATOM 4 O O . MET A 1 1 ? 45.169 -3.001 47.039 1.00 97.32 ? 1 MET A O 1 +ATOM 5 C CB . MET A 1 1 ? 47.217 -0.914 46.623 1.00 97.71 ? 1 MET A CB 1 +ATOM 6 C CG . MET A 1 1 ? 48.500 -0.097 46.811 1.00 99.34 ? 1 MET A CG 1 +ATOM 7 S SD . MET A 1 1 ? 48.613 1.440 45.847 1.00 100.00 ? 1 MET A SD 1 +ATOM 8 C CE . MET A 1 1 ? 49.864 1.009 44.518 1.00 96.26 ? 1 MET A CE 1 +ATOM 9 N N . SER A 1 2 ? 46.834 -4.162 48.037 1.00 95.43 ? 2 SER A N 1 +ATOM 10 C CA . SER A 1 2 ? 45.955 -4.926 48.911 1.00 90.63 ? 2 SER A CA 1 +ATOM 11 C C . SER A 1 2 ? 45.498 -3.968 50.041 1.00 87.92 ? 2 SER A C 1 +ATOM 12 O O . SER A 1 2 ? 45.401 -4.348 51.213 1.00 81.14 ? 2 SER A O 1 +ATOM 13 C CB . SER A 1 2 ? 46.686 -6.139 49.488 1.00 88.48 ? 2 SER A CB 1 +ATOM 14 O OG . SER A 1 2 ? 46.152 -7.341 48.953 1.00 82.96 ? 2 SER A OG 1 +ATOM 15 N N . GLY A 1 3 ? 45.346 -2.694 49.611 1.00 83.45 ? 3 GLY A N 1 +ATOM 16 C CA . GLY A 1 3 ? 44.861 -1.619 50.463 1.00 69.73 ? 3 GLY A CA 1 +ATOM 17 C C . GLY A 1 3 ? 45.189 -0.154 50.215 1.00 59.77 ? 3 GLY A C 1 +ATOM 18 O O . GLY A 1 3 ? 46.340 0.209 50.016 1.00 60.62 ? 3 GLY A O 1 +ATOM 19 N N . ILE A 1 4 ? 44.140 0.666 50.154 1.00 56.77 ? 4 ILE A N 1 +ATOM 20 C CA . ILE A 1 4 ? 44.251 2.137 50.092 1.00 53.55 ? 4 ILE A CA 1 +ATOM 21 C C . ILE A 1 4 ? 43.118 2.601 51.007 1.00 52.28 ? 4 ILE A C 1 +ATOM 22 O O . ILE A 1 4 ? 41.973 2.159 50.811 1.00 53.15 ? 4 ILE A O 1 +ATOM 23 C CB . ILE A 1 4 ? 43.963 2.768 48.741 1.00 44.98 ? 4 ILE A CB 1 +ATOM 24 C CG1 . ILE A 1 4 ? 45.043 2.401 47.758 1.00 47.39 ? 4 ILE A CG1 1 +ATOM 25 C CG2 . ILE A 1 4 ? 44.072 4.265 48.880 1.00 40.66 ? 4 ILE A CG2 1 +ATOM 26 C CD1 . ILE A 1 4 ? 45.038 3.243 46.540 1.00 43.73 ? 4 ILE A CD1 1 +ATOM 27 N N . VAL A 1 5 ? 43.434 3.379 52.042 1.00 51.45 ? 5 VAL A N 1 +ATOM 28 C CA . VAL A 1 5 ? 42.405 3.885 52.949 1.00 47.99 ? 5 VAL A CA 1 +ATOM 29 C C . VAL A 1 5 ? 42.024 5.303 52.554 1.00 50.36 ? 5 VAL A C 1 +ATOM 30 O O . VAL A 1 5 ? 42.887 6.116 52.296 1.00 51.75 ? 5 VAL A O 1 +ATOM 31 C CB . VAL A 1 5 ? 42.910 3.929 54.376 1.00 49.79 ? 5 VAL A CB 1 +ATOM 32 C CG1 . VAL A 1 5 ? 41.824 4.474 55.294 1.00 45.95 ? 5 VAL A CG1 1 +ATOM 33 C CG2 . VAL A 1 5 ? 43.336 2.529 54.836 1.00 45.89 ? 5 VAL A CG2 1 +ATOM 34 N N . ILE A 1 6 ? 40.729 5.586 52.479 1.00 50.21 ? 6 ILE A N 1 +ATOM 35 C CA . ILE A 1 6 ? 40.224 6.911 52.130 1.00 46.64 ? 6 ILE A CA 1 +ATOM 36 C C . ILE A 1 6 ? 39.476 7.390 53.367 1.00 44.75 ? 6 ILE A C 1 +ATOM 37 O O . ILE A 1 6 ? 38.571 6.696 53.854 1.00 44.66 ? 6 ILE A O 1 +ATOM 38 C CB . ILE A 1 6 ? 39.168 6.807 50.993 1.00 51.92 ? 6 ILE A CB 1 +ATOM 39 C CG1 . ILE A 1 6 ? 39.746 6.151 49.745 1.00 52.43 ? 6 ILE A CG1 1 +ATOM 40 C CG2 . ILE A 1 6 ? 38.643 8.159 50.634 1.00 48.71 ? 6 ILE A CG2 1 +ATOM 41 C CD1 . ILE A 1 6 ? 40.927 6.892 49.196 1.00 58.02 ? 6 ILE A CD1 1 +ATOM 42 N N . ASP A 1 7 ? 39.832 8.552 53.904 1.00 45.39 ? 7 ASP A N 1 +ATOM 43 C CA . ASP A 1 7 ? 39.124 9.032 55.094 1.00 49.83 ? 7 ASP A CA 1 +ATOM 44 C C . ASP A 1 7 ? 37.823 9.750 54.778 1.00 46.06 ? 7 ASP A C 1 +ATOM 45 O O . ASP A 1 7 ? 37.648 10.897 55.162 1.00 52.00 ? 7 ASP A O 1 +ATOM 46 C CB . ASP A 1 7 ? 40.019 9.933 55.954 1.00 55.94 ? 7 ASP A CB 1 +ATOM 47 C CG . ASP A 1 7 ? 39.517 10.061 57.411 1.00 67.10 ? 7 ASP A CG 1 +ATOM 48 O OD1 . ASP A 1 7 ? 38.666 9.252 57.878 1.00 66.93 ? 7 ASP A OD1 1 +ATOM 49 O OD2 . ASP A 1 7 ? 40.006 10.974 58.113 1.00 75.79 ? 7 ASP A OD2 1 +ATOM 50 N N . LYS A 1 8 ? 36.909 9.058 54.118 1.00 43.96 ? 8 LYS A N 1 +ATOM 51 C CA . LYS A 1 8 ? 35.628 9.628 53.743 1.00 44.81 ? 8 LYS A CA 1 +ATOM 52 C C . LYS A 1 8 ? 34.671 8.469 53.624 1.00 45.38 ? 8 LYS A C 1 +ATOM 53 O O . LYS A 1 8 ? 35.060 7.444 53.100 1.00 51.14 ? 8 LYS A O 1 +ATOM 54 C CB . LYS A 1 8 ? 35.761 10.314 52.397 1.00 49.20 ? 8 LYS A CB 1 +ATOM 55 C CG . LYS A 1 8 ? 36.498 11.626 52.430 1.00 51.11 ? 8 LYS A CG 1 +ATOM 56 C CD . LYS A 1 8 ? 35.617 12.622 53.074 1.00 58.88 ? 8 LYS A CD 1 +ATOM 57 C CE . LYS A 1 8 ? 36.247 13.969 53.007 1.00 67.51 ? 8 LYS A CE 1 +ATOM 58 N NZ . LYS A 1 8 ? 35.132 14.931 53.295 1.00 80.46 ? 8 LYS A NZ 1 +ATOM 59 N N . GLU A 1 9 ? 33.422 8.629 54.057 1.00 48.16 ? 9 GLU A N 1 +ATOM 60 C CA . GLU A 1 9 ? 32.415 7.547 54.030 1.00 53.58 ? 9 GLU A CA 1 +ATOM 61 C C . GLU A 1 9 ? 31.492 7.560 52.823 1.00 51.56 ? 9 GLU A C 1 +ATOM 62 O O . GLU A 1 9 ? 31.404 8.554 52.168 1.00 50.18 ? 9 GLU A O 1 +ATOM 63 C CB . GLU A 1 9 ? 31.522 7.687 55.231 1.00 56.27 ? 9 GLU A CB 1 +ATOM 64 C CG . GLU A 1 9 ? 30.771 8.977 55.187 1.00 74.55 ? 9 GLU A CG 1 +ATOM 65 C CD . GLU A 1 9 ? 29.800 9.143 56.338 1.00 88.64 ? 9 GLU A CD 1 +ATOM 66 O OE1 . GLU A 1 9 ? 29.684 8.239 57.201 1.00 94.94 ? 9 GLU A OE1 1 +ATOM 67 O OE2 . GLU A 1 9 ? 29.133 10.198 56.366 1.00 93.64 ? 9 GLU A OE2 1 +ATOM 68 N N . LYS A 1 10 ? 30.771 6.468 52.555 1.00 51.44 ? 10 LYS A N 1 +ATOM 69 C CA . LYS A 1 10 ? 29.838 6.436 51.429 1.00 46.56 ? 10 LYS A CA 1 +ATOM 70 C C . LYS A 1 10 ? 28.861 7.512 51.831 1.00 49.54 ? 10 LYS A C 1 +ATOM 71 O O . LYS A 1 10 ? 28.625 7.671 53.040 1.00 43.96 ? 10 LYS A O 1 +ATOM 72 C CB . LYS A 1 10 ? 29.126 5.087 51.337 1.00 40.25 ? 10 LYS A CB 1 +ATOM 73 C CG . LYS A 1 10 ? 28.357 4.638 52.591 1.00 39.55 ? 10 LYS A CG 1 +ATOM 74 C CD . LYS A 1 10 ? 27.697 3.261 52.265 1.00 42.23 ? 10 LYS A CD 1 +ATOM 75 C CE . LYS A 1 10 ? 27.477 2.329 53.470 1.00 44.53 ? 10 LYS A CE 1 +ATOM 76 N NZ . LYS A 1 10 ? 26.160 2.490 54.166 1.00 45.87 ? 10 LYS A NZ 1 +ATOM 77 N N . VAL A 1 11 ? 28.308 8.249 50.852 1.00 50.49 ? 11 VAL A N 1 +ATOM 78 C CA . VAL A 1 11 ? 27.385 9.353 51.164 1.00 45.55 ? 11 VAL A CA 1 +ATOM 79 C C . VAL A 1 11 ? 26.001 9.064 51.707 1.00 48.31 ? 11 VAL A C 1 +ATOM 80 O O . VAL A 1 11 ? 25.493 9.857 52.474 1.00 48.18 ? 11 VAL A O 1 +ATOM 81 C CB . VAL A 1 11 ? 27.259 10.420 50.044 1.00 43.53 ? 11 VAL A CB 1 +ATOM 82 C CG1 . VAL A 1 11 ? 28.457 11.298 50.046 1.00 45.01 ? 11 VAL A CG1 1 +ATOM 83 C CG2 . VAL A 1 11 ? 27.105 9.799 48.681 1.00 42.91 ? 11 VAL A CG2 1 +ATOM 84 N N . HIS A 1 12 ? 25.412 7.920 51.396 1.00 53.74 ? 12 HIS A N 1 +ATOM 85 C CA . HIS A 1 12 ? 24.076 7.624 51.898 1.00 55.68 ? 12 HIS A CA 1 +ATOM 86 C C . HIS A 1 12 ? 23.994 6.307 52.588 1.00 57.83 ? 12 HIS A C 1 +ATOM 87 O O . HIS A 1 12 ? 24.648 5.369 52.167 1.00 59.37 ? 12 HIS A O 1 +ATOM 88 C CB . HIS A 1 12 ? 23.146 7.545 50.737 1.00 62.48 ? 12 HIS A CB 1 +ATOM 89 C CG . HIS A 1 12 ? 22.289 8.763 50.592 1.00 64.80 ? 12 HIS A CG 1 +ATOM 90 N ND1 . HIS A 1 12 ? 20.927 8.650 50.380 1.00 73.16 ? 12 HIS A ND1 1 +ATOM 91 C CD2 . HIS A 1 12 ? 22.588 10.059 50.600 1.00 60.32 ? 12 HIS A CD2 1 +ATOM 92 C CE1 . HIS A 1 12 ? 20.431 9.860 50.259 1.00 70.35 ? 12 HIS A CE1 1 +ATOM 93 N NE2 . HIS A 1 12 ? 21.401 10.746 50.386 1.00 59.43 ? 12 HIS A NE2 1 +ATOM 94 N N . SER A 1 13 ? 23.106 6.185 53.567 1.00 65.98 ? 13 SER A N 1 +ATOM 95 C CA . SER A 1 13 ? 22.963 4.922 54.302 1.00 72.62 ? 13 SER A CA 1 +ATOM 96 C C . SER A 1 13 ? 22.493 3.794 53.417 1.00 75.03 ? 13 SER A C 1 +ATOM 97 O O . SER A 1 13 ? 23.005 2.677 53.488 1.00 79.41 ? 13 SER A O 1 +ATOM 98 C CB . SER A 1 13 ? 21.973 5.057 55.461 1.00 73.23 ? 13 SER A CB 1 +ATOM 99 O OG . SER A 1 13 ? 22.614 5.625 56.596 1.00 82.12 ? 13 SER A OG 1 +ATOM 100 N N . LYS A 1 14 ? 21.505 4.096 52.582 1.00 74.58 ? 14 LYS A N 1 +ATOM 101 C CA . LYS A 1 14 ? 20.943 3.087 51.715 1.00 73.66 ? 14 LYS A CA 1 +ATOM 102 C C . LYS A 1 14 ? 21.911 2.665 50.606 1.00 73.53 ? 14 LYS A C 1 +ATOM 103 O O . LYS A 1 14 ? 21.502 2.054 49.606 1.00 80.89 ? 14 LYS A O 1 +ATOM 104 C CB . LYS A 1 14 ? 19.595 3.572 51.178 1.00 84.30 ? 14 LYS A CB 1 +ATOM 105 C CG . LYS A 1 14 ? 18.520 3.671 52.285 1.00 85.04 ? 14 LYS A CG 1 +ATOM 106 C CD . LYS A 1 14 ? 17.118 3.912 51.740 1.00 92.79 ? 14 LYS A CD 1 +ATOM 107 C CE . LYS A 1 14 ? 16.093 4.156 52.846 1.00 93.15 ? 14 LYS A CE 1 +ATOM 108 N NZ . LYS A 1 14 ? 14.748 4.523 52.327 1.00 99.98 ? 14 LYS A NZ 1 +ATOM 109 N N . MET A 1 15 ? 23.179 2.998 50.764 1.00 67.22 ? 15 MET A N 1 +ATOM 110 C CA . MET A 1 15 ? 24.160 2.598 49.771 1.00 60.47 ? 15 MET A CA 1 +ATOM 111 C C . MET A 1 15 ? 24.817 1.288 50.246 1.00 63.07 ? 15 MET A C 1 +ATOM 112 O O . MET A 1 15 ? 24.838 0.999 51.439 1.00 59.64 ? 15 MET A O 1 +ATOM 113 C CB . MET A 1 15 ? 25.191 3.689 49.556 1.00 54.73 ? 15 MET A CB 1 +ATOM 114 C CG . MET A 1 15 ? 24.806 4.782 48.569 1.00 47.75 ? 15 MET A CG 1 +ATOM 115 S SD . MET A 1 15 ? 25.955 6.151 48.596 1.00 51.20 ? 15 MET A SD 1 +ATOM 116 C CE . MET A 1 15 ? 25.669 6.953 47.118 1.00 43.59 ? 15 MET A CE 1 +ATOM 117 N N . PRO A 1 16 ? 25.336 0.522 49.289 1.00 62.10 ? 16 PRO A N 1 +ATOM 118 C CA . PRO A 1 16 ? 25.988 -0.772 49.636 1.00 59.11 ? 16 PRO A CA 1 +ATOM 119 C C . PRO A 1 16 ? 27.094 -0.642 50.606 1.00 57.91 ? 16 PRO A C 1 +ATOM 120 O O . PRO A 1 16 ? 27.900 0.283 50.574 1.00 55.30 ? 16 PRO A O 1 +ATOM 121 C CB . PRO A 1 16 ? 26.482 -1.283 48.292 1.00 56.45 ? 16 PRO A CB 1 +ATOM 122 C CG . PRO A 1 16 ? 26.253 -0.295 47.300 1.00 56.56 ? 16 PRO A CG 1 +ATOM 123 C CD . PRO A 1 16 ? 25.468 0.830 47.886 1.00 64.62 ? 16 PRO A CD 1 +ATOM 124 N N . ASP A 1 17 ? 27.129 -1.633 51.489 1.00 59.37 ? 17 ASP A N 1 +ATOM 125 C CA . ASP A 1 17 ? 28.145 -1.711 52.481 1.00 57.41 ? 17 ASP A CA 1 +ATOM 126 C C . ASP A 1 17 ? 29.421 -2.237 51.924 1.00 62.63 ? 17 ASP A C 1 +ATOM 127 O O . ASP A 1 17 ? 30.498 -1.776 52.274 1.00 63.74 ? 17 ASP A O 1 +ATOM 128 C CB . ASP A 1 17 ? 27.653 -2.568 53.603 1.00 61.52 ? 17 ASP A CB 1 +ATOM 129 C CG . ASP A 1 17 ? 27.166 -1.722 54.750 1.00 70.41 ? 17 ASP A CG 1 +ATOM 130 O OD1 . ASP A 1 17 ? 27.753 -0.623 54.942 1.00 74.06 ? 17 ASP A OD1 1 +ATOM 131 O OD2 . ASP A 1 17 ? 26.195 -2.143 55.448 1.00 76.21 ? 17 ASP A OD2 1 +ATOM 132 N N . VAL A 1 18 ? 29.345 -3.254 51.062 1.00 65.99 ? 18 VAL A N 1 +ATOM 133 C CA . VAL A 1 18 ? 30.558 -3.768 50.439 1.00 61.28 ? 18 VAL A CA 1 +ATOM 134 C C . VAL A 1 18 ? 30.292 -3.932 48.973 1.00 59.97 ? 18 VAL A C 1 +ATOM 135 O O . VAL A 1 18 ? 29.177 -4.245 48.581 1.00 61.11 ? 18 VAL A O 1 +ATOM 136 C CB . VAL A 1 18 ? 31.035 -5.104 51.043 1.00 59.59 ? 18 VAL A CB 1 +ATOM 137 C CG1 . VAL A 1 18 ? 32.468 -5.393 50.555 1.00 52.82 ? 18 VAL A CG1 1 +ATOM 138 C CG2 . VAL A 1 18 ? 30.975 -5.061 52.592 1.00 53.98 ? 18 VAL A CG2 1 +ATOM 139 N N . VAL A 1 19 ? 31.276 -3.621 48.151 1.00 59.56 ? 19 VAL A N 1 +ATOM 140 C CA . VAL A 1 19 ? 31.087 -3.718 46.732 1.00 58.53 ? 19 VAL A CA 1 +ATOM 141 C C . VAL A 1 19 ? 32.142 -4.658 46.209 1.00 66.58 ? 19 VAL A C 1 +ATOM 142 O O . VAL A 1 19 ? 33.335 -4.362 46.290 1.00 68.07 ? 19 VAL A O 1 +ATOM 143 C CB . VAL A 1 19 ? 31.261 -2.335 46.079 1.00 55.42 ? 19 VAL A CB 1 +ATOM 144 C CG1 . VAL A 1 19 ? 31.325 -2.451 44.566 1.00 44.97 ? 19 VAL A CG1 1 +ATOM 145 C CG2 . VAL A 1 19 ? 30.122 -1.400 46.471 1.00 46.31 ? 19 VAL A CG2 1 +ATOM 146 N N . LYS A 1 20 ? 31.710 -5.820 45.722 1.00 69.57 ? 20 LYS A N 1 +ATOM 147 C CA . LYS A 1 20 ? 32.620 -6.812 45.151 1.00 66.54 ? 20 LYS A CA 1 +ATOM 148 C C . LYS A 1 20 ? 32.906 -6.462 43.698 1.00 65.38 ? 20 LYS A C 1 +ATOM 149 O O . LYS A 1 20 ? 31.992 -6.070 42.961 1.00 63.89 ? 20 LYS A O 1 +ATOM 150 C CB . LYS A 1 20 ? 31.947 -8.163 45.155 1.00 73.01 ? 20 LYS A CB 1 +ATOM 151 C CG . LYS A 1 20 ? 31.773 -8.732 46.528 1.00 81.38 ? 20 LYS A CG 1 +ATOM 152 C CD . LYS A 1 20 ? 33.117 -8.965 47.153 1.00 85.89 ? 20 LYS A CD 1 +ATOM 153 C CE . LYS A 1 20 ? 32.951 -9.417 48.595 1.00 90.69 ? 20 LYS A CE 1 +ATOM 154 N NZ . LYS A 1 20 ? 34.271 -9.713 49.212 1.00 99.98 ? 20 LYS A NZ 1 +ATOM 155 N N . ASN A 1 21 ? 34.146 -6.700 43.269 1.00 66.97 ? 21 ASN A N 1 +ATOM 156 C CA . ASN A 1 21 ? 34.618 -6.438 41.888 1.00 73.65 ? 21 ASN A CA 1 +ATOM 157 C C . ASN A 1 21 ? 34.090 -5.100 41.443 1.00 72.75 ? 21 ASN A C 1 +ATOM 158 O O . ASN A 1 21 ? 33.141 -5.013 40.652 1.00 77.34 ? 21 ASN A O 1 +ATOM 159 C CB . ASN A 1 21 ? 34.152 -7.519 40.886 1.00 79.29 ? 21 ASN A CB 1 +ATOM 160 C CG . ASN A 1 21 ? 34.071 -8.933 41.507 1.00 82.42 ? 21 ASN A CG 1 +ATOM 161 O OD1 . ASN A 1 21 ? 33.001 -9.556 41.522 1.00 80.67 ? 21 ASN A OD1 1 +ATOM 162 N ND2 . ASN A 1 21 ? 35.200 -9.439 41.999 1.00 86.79 ? 21 ASN A ND2 1 +ATOM 163 N N . ALA A 1 22 ? 34.732 -4.059 41.931 1.00 69.36 ? 22 ALA A N 1 +ATOM 164 C CA . ALA A 1 22 ? 34.276 -2.723 41.660 1.00 66.19 ? 22 ALA A CA 1 +ATOM 165 C C . ALA A 1 22 ? 34.931 -2.024 40.512 1.00 65.61 ? 22 ALA A C 1 +ATOM 166 O O . ALA A 1 22 ? 36.152 -2.072 40.398 1.00 66.26 ? 22 ALA A O 1 +ATOM 167 C CB . ALA A 1 22 ? 34.444 -1.890 42.923 1.00 66.04 ? 22 ALA A CB 1 +ATOM 168 N N . LYS A 1 23 ? 34.126 -1.440 39.617 1.00 68.81 ? 23 LYS A N 1 +ATOM 169 C CA . LYS A 1 23 ? 34.692 -0.623 38.534 1.00 68.59 ? 23 LYS A CA 1 +ATOM 170 C C . LYS A 1 23 ? 34.445 0.758 39.144 1.00 63.93 ? 23 LYS A C 1 +ATOM 171 O O . LYS A 1 23 ? 33.329 1.061 39.596 1.00 66.71 ? 23 LYS A O 1 +ATOM 172 C CB . LYS A 1 23 ? 33.978 -0.845 37.198 1.00 72.07 ? 23 LYS A CB 1 +ATOM 173 C CG . LYS A 1 23 ? 34.253 -2.225 36.565 1.00 74.73 ? 23 LYS A CG 1 +ATOM 174 C CD . LYS A 1 23 ? 33.206 -3.275 36.972 1.00 71.90 ? 23 LYS A CD 1 +ATOM 175 C CE . LYS A 1 23 ? 32.039 -3.293 35.960 1.00 79.68 ? 23 LYS A CE 1 +ATOM 176 N NZ . LYS A 1 23 ? 32.496 -2.866 34.600 1.00 90.66 ? 23 LYS A NZ 1 +ATOM 177 N N . ILE A 1 24 ? 35.523 1.519 39.290 1.00 57.76 ? 24 ILE A N 1 +ATOM 178 C CA . ILE A 1 24 ? 35.486 2.802 39.968 1.00 54.36 ? 24 ILE A CA 1 +ATOM 179 C C . ILE A 1 24 ? 35.653 4.038 39.121 1.00 60.05 ? 24 ILE A C 1 +ATOM 180 O O . ILE A 1 24 ? 36.674 4.198 38.442 1.00 63.89 ? 24 ILE A O 1 +ATOM 181 C CB . ILE A 1 24 ? 36.588 2.813 40.996 1.00 48.73 ? 24 ILE A CB 1 +ATOM 182 C CG1 . ILE A 1 24 ? 36.372 1.685 41.961 1.00 48.87 ? 24 ILE A CG1 1 +ATOM 183 C CG2 . ILE A 1 24 ? 36.672 4.109 41.716 1.00 45.18 ? 24 ILE A CG2 1 +ATOM 184 C CD1 . ILE A 1 24 ? 37.574 1.484 42.824 1.00 52.54 ? 24 ILE A CD1 1 +ATOM 185 N N . ALA A 1 25 ? 34.717 4.972 39.259 1.00 61.02 ? 25 ALA A N 1 +ATOM 186 C CA . ALA A 1 25 ? 34.798 6.206 38.497 1.00 59.82 ? 25 ALA A CA 1 +ATOM 187 C C . ALA A 1 25 ? 35.424 7.327 39.337 1.00 58.93 ? 25 ALA A C 1 +ATOM 188 O O . ALA A 1 25 ? 35.061 7.469 40.506 1.00 56.85 ? 25 ALA A O 1 +ATOM 189 C CB . ALA A 1 25 ? 33.424 6.585 38.038 1.00 56.06 ? 25 ALA A CB 1 +ATOM 190 N N . LEU A 1 26 ? 36.389 8.067 38.771 1.00 60.08 ? 26 LEU A N 1 +ATOM 191 C CA . LEU A 1 26 ? 37.060 9.202 39.450 1.00 59.87 ? 26 LEU A CA 1 +ATOM 192 C C . LEU A 1 26 ? 36.752 10.554 38.780 1.00 60.37 ? 26 LEU A C 1 +ATOM 193 O O . LEU A 1 26 ? 37.264 10.832 37.692 1.00 63.43 ? 26 LEU A O 1 +ATOM 194 C CB . LEU A 1 26 ? 38.581 9.002 39.462 1.00 60.98 ? 26 LEU A CB 1 +ATOM 195 C CG . LEU A 1 26 ? 39.106 8.178 40.629 1.00 57.86 ? 26 LEU A CG 1 +ATOM 196 C CD1 . LEU A 1 26 ? 38.031 7.312 41.221 1.00 64.57 ? 26 LEU A CD1 1 +ATOM 197 C CD2 . LEU A 1 26 ? 40.198 7.336 40.144 1.00 56.47 ? 26 LEU A CD2 1 +ATOM 198 N N . ILE A 1 27 ? 35.992 11.418 39.459 1.00 55.16 ? 27 ILE A N 1 +ATOM 199 C CA . ILE A 1 27 ? 35.612 12.713 38.900 1.00 46.49 ? 27 ILE A CA 1 +ATOM 200 C C . ILE A 1 27 ? 36.212 13.863 39.707 1.00 48.27 ? 27 ILE A C 1 +ATOM 201 O O . ILE A 1 27 ? 36.114 13.932 40.917 1.00 49.56 ? 27 ILE A O 1 +ATOM 202 C CB . ILE A 1 27 ? 34.089 12.834 38.866 1.00 51.55 ? 27 ILE A CB 1 +ATOM 203 C CG1 . ILE A 1 27 ? 33.508 11.620 38.141 1.00 52.28 ? 27 ILE A CG1 1 +ATOM 204 C CG2 . ILE A 1 27 ? 33.646 14.084 38.111 1.00 53.46 ? 27 ILE A CG2 1 +ATOM 205 C CD1 . ILE A 1 27 ? 32.013 11.407 38.329 1.00 52.21 ? 27 ILE A CD1 1 +ATOM 206 N N . ASP A 1 28 ? 36.900 14.728 38.981 1.00 55.38 ? 28 ASP A N 1 +ATOM 207 C CA . ASP A 1 28 ? 37.589 15.894 39.508 1.00 65.92 ? 28 ASP A CA 1 +ATOM 208 C C . ASP A 1 28 ? 36.589 16.956 39.937 1.00 69.23 ? 28 ASP A C 1 +ATOM 209 O O . ASP A 1 28 ? 36.801 17.701 40.890 1.00 72.95 ? 28 ASP A O 1 +ATOM 210 C CB . ASP A 1 28 ? 38.360 16.500 38.345 1.00 76.87 ? 28 ASP A CB 1 +ATOM 211 C CG . ASP A 1 28 ? 39.835 16.720 38.610 1.00 89.49 ? 28 ASP A CG 1 +ATOM 212 O OD1 . ASP A 1 28 ? 40.289 16.627 39.785 1.00 93.57 ? 28 ASP A OD1 1 +ATOM 213 O OD2 . ASP A 1 28 ? 40.551 16.983 37.629 1.00 99.97 ? 28 ASP A OD2 1 +ATOM 214 N N . SER A 1 29 ? 35.569 17.075 39.084 1.00 69.24 ? 29 SER A N 1 +ATOM 215 C CA . SER A 1 29 ? 34.488 18.062 39.192 1.00 65.78 ? 29 SER A CA 1 +ATOM 216 C C . SER A 1 29 ? 33.329 17.668 40.113 1.00 60.78 ? 29 SER A C 1 +ATOM 217 O O . SER A 1 29 ? 33.025 16.473 40.277 1.00 57.82 ? 29 SER A O 1 +ATOM 218 C CB . SER A 1 29 ? 33.927 18.301 37.784 1.00 70.17 ? 29 SER A CB 1 +ATOM 219 O OG . SER A 1 29 ? 33.391 17.088 37.252 1.00 70.10 ? 29 SER A OG 1 +ATOM 220 N N . ALA A 1 30 ? 32.632 18.675 40.630 1.00 54.84 ? 30 ALA A N 1 +ATOM 221 C CA . ALA A 1 30 ? 31.507 18.430 41.524 1.00 48.64 ? 30 ALA A CA 1 +ATOM 222 C C . ALA A 1 30 ? 30.271 17.902 40.785 1.00 49.42 ? 30 ALA A C 1 +ATOM 223 O O . ALA A 1 30 ? 30.002 18.320 39.653 1.00 52.45 ? 30 ALA A O 1 +ATOM 224 C CB . ALA A 1 30 ? 31.191 19.676 42.252 1.00 43.20 ? 30 ALA A CB 1 +ATOM 225 N N . LEU A 1 31 ? 29.555 16.960 41.388 1.00 46.45 ? 31 LEU A N 1 +ATOM 226 C CA . LEU A 1 31 ? 28.382 16.423 40.746 1.00 44.60 ? 31 LEU A CA 1 +ATOM 227 C C . LEU A 1 31 ? 27.285 17.366 41.179 1.00 47.12 ? 31 LEU A C 1 +ATOM 228 O O . LEU A 1 31 ? 26.382 16.986 41.937 1.00 46.44 ? 31 LEU A O 1 +ATOM 229 C CB . LEU A 1 31 ? 28.120 15.008 41.239 1.00 46.03 ? 31 LEU A CB 1 +ATOM 230 C CG . LEU A 1 31 ? 29.199 13.960 40.957 1.00 45.14 ? 31 LEU A CG 1 +ATOM 231 C CD1 . LEU A 1 31 ? 28.551 12.580 41.077 1.00 40.94 ? 31 LEU A CD1 1 +ATOM 232 C CD2 . LEU A 1 31 ? 29.791 14.122 39.571 1.00 40.69 ? 31 LEU A CD2 1 +ATOM 233 N N . GLU A 1 32 ? 27.366 18.601 40.702 1.00 46.61 ? 32 GLU A N 1 +ATOM 234 C CA . GLU A 1 32 ? 26.389 19.612 41.084 1.00 47.20 ? 32 GLU A CA 1 +ATOM 235 C C . GLU A 1 32 ? 25.969 20.478 39.907 1.00 49.07 ? 32 GLU A C 1 +ATOM 236 O O . GLU A 1 32 ? 26.595 20.423 38.831 1.00 49.72 ? 32 GLU A O 1 +ATOM 237 C CB . GLU A 1 32 ? 26.991 20.499 42.167 1.00 41.28 ? 32 GLU A CB 1 +ATOM 238 C CG . GLU A 1 32 ? 27.100 19.847 43.524 1.00 38.69 ? 32 GLU A CG 1 +ATOM 239 C CD . GLU A 1 32 ? 27.932 20.679 44.523 1.00 40.17 ? 32 GLU A CD 1 +ATOM 240 O OE1 . GLU A 1 32 ? 28.711 21.573 44.104 1.00 53.95 ? 32 GLU A OE1 1 +ATOM 241 O OE2 . GLU A 1 32 ? 27.788 20.462 45.746 1.00 47.35 ? 32 GLU A OE2 1 +ATOM 242 N N . ILE A 1 33 ? 24.888 21.239 40.121 1.00 49.73 ? 33 ILE A N 1 +ATOM 243 C CA . ILE A 1 33 ? 24.305 22.156 39.127 1.00 46.28 ? 33 ILE A CA 1 +ATOM 244 C C . ILE A 1 33 ? 25.041 23.495 39.249 1.00 43.03 ? 33 ILE A C 1 +ATOM 245 O O . ILE A 1 33 ? 25.277 23.945 40.370 1.00 46.10 ? 33 ILE A O 1 +ATOM 246 C CB . ILE A 1 33 ? 22.781 22.378 39.444 1.00 48.04 ? 33 ILE A CB 1 +ATOM 247 C CG1 . ILE A 1 33 ? 21.952 21.139 39.066 1.00 41.85 ? 33 ILE A CG1 1 +ATOM 248 C CG2 . ILE A 1 33 ? 22.259 23.592 38.682 1.00 50.52 ? 33 ILE A CG2 1 +ATOM 249 C CD1 . ILE A 1 33 ? 20.595 21.005 39.772 1.00 34.16 ? 33 ILE A CD1 1 +ATOM 250 N N . LYS A 1 34 ? 25.450 24.104 38.137 1.00 43.98 ? 34 LYS A N 1 +ATOM 251 C CA . LYS A 1 34 ? 26.147 25.402 38.194 1.00 50.09 ? 34 LYS A CA 1 +ATOM 252 C C . LYS A 1 34 ? 25.172 26.570 38.429 1.00 48.27 ? 34 LYS A C 1 +ATOM 253 O O . LYS A 1 34 ? 24.353 26.890 37.570 1.00 50.66 ? 34 LYS A O 1 +ATOM 254 C CB . LYS A 1 34 ? 26.916 25.654 36.892 1.00 59.08 ? 34 LYS A CB 1 +ATOM 255 C CG . LYS A 1 34 ? 28.130 24.748 36.651 1.00 72.19 ? 34 LYS A CG 1 +ATOM 256 C CD . LYS A 1 34 ? 28.906 25.144 35.379 1.00 83.64 ? 34 LYS A CD 1 +ATOM 257 C CE . LYS A 1 34 ? 30.298 24.426 35.320 1.00 90.13 ? 34 LYS A CE 1 +ATOM 258 N NZ . LYS A 1 34 ? 31.243 25.024 34.308 1.00 93.33 ? 34 LYS A NZ 1 +ATOM 259 N N . LYS A 1 35 ? 25.318 27.260 39.555 1.00 47.95 ? 35 LYS A N 1 +ATOM 260 C CA . LYS A 1 35 ? 24.423 28.368 39.911 1.00 47.01 ? 35 LYS A CA 1 +ATOM 261 C C . LYS A 1 35 ? 24.284 29.409 38.844 1.00 47.31 ? 35 LYS A C 1 +ATOM 262 O O . LYS A 1 35 ? 23.187 29.714 38.374 1.00 54.01 ? 35 LYS A O 1 +ATOM 263 C CB . LYS A 1 35 ? 24.906 29.095 41.158 1.00 38.58 ? 35 LYS A CB 1 +ATOM 264 C CG . LYS A 1 35 ? 24.470 28.463 42.437 1.00 41.86 ? 35 LYS A CG 1 +ATOM 265 C CD . LYS A 1 35 ? 25.054 29.272 43.558 1.00 40.80 ? 35 LYS A CD 1 +ATOM 266 C CE . LYS A 1 35 ? 24.818 28.545 44.864 1.00 45.62 ? 35 LYS A CE 1 +ATOM 267 N NZ . LYS A 1 35 ? 25.403 29.355 46.028 1.00 40.62 ? 35 LYS A NZ 1 +ATOM 268 N N . THR A 1 36 ? 25.414 30.001 38.519 1.00 52.15 ? 36 THR A N 1 +ATOM 269 C CA . THR A 1 36 ? 25.477 31.061 37.552 1.00 51.54 ? 36 THR A CA 1 +ATOM 270 C C . THR A 1 36 ? 24.871 30.717 36.216 1.00 50.32 ? 36 THR A C 1 +ATOM 271 O O . THR A 1 36 ? 24.206 31.541 35.604 1.00 55.35 ? 36 THR A O 1 +ATOM 272 C CB . THR A 1 36 ? 26.912 31.532 37.475 1.00 51.87 ? 36 THR A CB 1 +ATOM 273 O OG1 . THR A 1 36 ? 27.138 32.475 38.528 1.00 58.55 ? 36 THR A OG1 1 +ATOM 274 C CG2 . THR A 1 36 ? 27.202 32.193 36.188 1.00 61.37 ? 36 THR A CG2 1 +ATOM 275 N N . GLU A 1 37 ? 25.009 29.460 35.816 1.00 49.70 ? 37 GLU A N 1 +ATOM 276 C CA . GLU A 1 37 ? 24.472 29.006 34.547 1.00 51.83 ? 37 GLU A CA 1 +ATOM 277 C C . GLU A 1 37 ? 22.947 28.841 34.580 1.00 51.94 ? 37 GLU A C 1 +ATOM 278 O O . GLU A 1 37 ? 22.284 29.216 33.620 1.00 56.31 ? 37 GLU A O 1 +ATOM 279 C CB . GLU A 1 37 ? 25.153 27.706 34.105 1.00 56.91 ? 37 GLU A CB 1 +ATOM 280 C CG . GLU A 1 37 ? 24.911 27.342 32.662 1.00 72.72 ? 37 GLU A CG 1 +ATOM 281 C CD . GLU A 1 37 ? 24.455 25.889 32.463 1.00 85.46 ? 37 GLU A CD 1 +ATOM 282 O OE1 . GLU A 1 37 ? 23.653 25.364 33.281 1.00 91.90 ? 37 GLU A OE1 1 +ATOM 283 O OE2 . GLU A 1 37 ? 24.871 25.279 31.450 1.00 95.45 ? 37 GLU A OE2 1 +ATOM 284 N N . ILE A 1 38 ? 22.362 28.300 35.656 1.00 46.55 ? 38 ILE A N 1 +ATOM 285 C CA . ILE A 1 38 ? 20.916 28.186 35.636 1.00 41.94 ? 38 ILE A CA 1 +ATOM 286 C C . ILE A 1 38 ? 20.199 29.484 35.997 1.00 43.64 ? 38 ILE A C 1 +ATOM 287 O O . ILE A 1 38 ? 19.051 29.700 35.610 1.00 48.36 ? 38 ILE A O 1 +ATOM 288 C CB . ILE A 1 38 ? 20.355 26.988 36.404 1.00 42.93 ? 38 ILE A CB 1 +ATOM 289 C CG1 . ILE A 1 38 ? 20.170 27.298 37.845 1.00 42.77 ? 38 ILE A CG1 1 +ATOM 290 C CG2 . ILE A 1 38 ? 21.275 25.811 36.316 1.00 43.63 ? 38 ILE A CG2 1 +ATOM 291 C CD1 . ILE A 1 38 ? 19.203 26.310 38.401 1.00 58.09 ? 38 ILE A CD1 1 +ATOM 292 N N . GLU A 1 39 ? 20.894 30.390 36.668 1.00 42.20 ? 39 GLU A N 1 +ATOM 293 C CA . GLU A 1 39 ? 20.294 31.668 37.016 1.00 37.36 ? 39 GLU A CA 1 +ATOM 294 C C . GLU A 1 39 ? 20.141 32.410 35.739 1.00 38.45 ? 39 GLU A C 1 +ATOM 295 O O . GLU A 1 39 ? 19.147 33.092 35.490 1.00 42.06 ? 39 GLU A O 1 +ATOM 296 C CB . GLU A 1 39 ? 21.218 32.485 37.891 1.00 40.58 ? 39 GLU A CB 1 +ATOM 297 C CG . GLU A 1 39 ? 21.315 31.962 39.311 1.00 49.29 ? 39 GLU A CG 1 +ATOM 298 C CD . GLU A 1 39 ? 21.980 32.939 40.272 1.00 56.53 ? 39 GLU A CD 1 +ATOM 299 O OE1 . GLU A 1 39 ? 21.576 34.122 40.300 1.00 54.66 ? 39 GLU A OE1 1 +ATOM 300 O OE2 . GLU A 1 39 ? 22.885 32.517 41.038 1.00 62.71 ? 39 GLU A OE2 1 +ATOM 301 N N . ALA A 1 40 ? 21.130 32.269 34.894 1.00 37.98 ? 40 ALA A N 1 +ATOM 302 C CA . ALA A 1 40 ? 21.067 32.998 33.664 1.00 38.44 ? 40 ALA A CA 1 +ATOM 303 C C . ALA A 1 40 ? 20.012 32.432 32.763 1.00 40.68 ? 40 ALA A C 1 +ATOM 304 O O . ALA A 1 40 ? 19.363 33.191 32.046 1.00 46.84 ? 40 ALA A O 1 +ATOM 305 C CB . ALA A 1 40 ? 22.404 33.016 32.987 1.00 36.88 ? 40 ALA A CB 1 +ATOM 306 N N . LYS A 1 41 ? 19.802 31.110 32.785 1.00 43.06 ? 41 LYS A N 1 +ATOM 307 C CA . LYS A 1 41 ? 18.778 30.563 31.899 1.00 41.13 ? 41 LYS A CA 1 +ATOM 308 C C . LYS A 1 41 ? 17.409 30.936 32.432 1.00 42.18 ? 41 LYS A C 1 +ATOM 309 O O . LYS A 1 41 ? 16.450 31.028 31.693 1.00 41.51 ? 41 LYS A O 1 +ATOM 310 C CB . LYS A 1 41 ? 18.904 29.057 31.697 1.00 37.48 ? 41 LYS A CB 1 +ATOM 311 C CG . LYS A 1 41 ? 20.160 28.666 30.931 1.00 44.64 ? 41 LYS A CG 1 +ATOM 312 C CD . LYS A 1 41 ? 19.951 27.453 30.014 1.00 60.53 ? 41 LYS A CD 1 +ATOM 313 C CE . LYS A 1 41 ? 21.266 26.643 29.838 1.00 62.46 ? 41 LYS A CE 1 +ATOM 314 N NZ . LYS A 1 41 ? 21.430 25.569 30.890 1.00 75.42 ? 41 LYS A NZ 1 +ATOM 315 N N . VAL A 1 42 ? 17.318 31.179 33.729 1.00 42.80 ? 42 VAL A N 1 +ATOM 316 C CA . VAL A 1 42 ? 16.047 31.556 34.293 1.00 37.44 ? 42 VAL A CA 1 +ATOM 317 C C . VAL A 1 42 ? 15.879 32.990 33.848 1.00 40.55 ? 42 VAL A C 1 +ATOM 318 O O . VAL A 1 42 ? 14.853 33.333 33.267 1.00 44.61 ? 42 VAL A O 1 +ATOM 319 C CB . VAL A 1 42 ? 16.057 31.464 35.833 1.00 36.34 ? 42 VAL A CB 1 +ATOM 320 C CG1 . VAL A 1 42 ? 14.976 32.322 36.410 1.00 28.76 ? 42 VAL A CG1 1 +ATOM 321 C CG2 . VAL A 1 42 ? 15.839 30.024 36.268 1.00 32.22 ? 42 VAL A CG2 1 +ATOM 322 N N . GLN A 1 43 ? 16.924 33.803 34.003 1.00 44.19 ? 43 GLN A N 1 +ATOM 323 C CA . GLN A 1 43 ? 16.833 35.225 33.653 1.00 41.58 ? 43 GLN A CA 1 +ATOM 324 C C . GLN A 1 43 ? 16.467 35.535 32.195 1.00 43.83 ? 43 GLN A C 1 +ATOM 325 O O . GLN A 1 43 ? 15.697 36.474 31.939 1.00 47.44 ? 43 GLN A O 1 +ATOM 326 C CB . GLN A 1 43 ? 18.119 35.960 34.050 1.00 42.44 ? 43 GLN A CB 1 +ATOM 327 C CG . GLN A 1 43 ? 18.026 37.501 34.012 1.00 43.41 ? 43 GLN A CG 1 +ATOM 328 C CD . GLN A 1 43 ? 19.161 38.206 34.798 1.00 54.82 ? 43 GLN A CD 1 +ATOM 329 O OE1 . GLN A 1 43 ? 19.606 37.723 35.850 1.00 61.24 ? 43 GLN A OE1 1 +ATOM 330 N NE2 . GLN A 1 43 ? 19.614 39.362 34.299 1.00 56.87 ? 43 GLN A NE2 1 +ATOM 331 N N . ILE A 1 44 ? 16.970 34.739 31.251 1.00 43.41 ? 44 ILE A N 1 +ATOM 332 C CA . ILE A 1 44 ? 16.728 34.972 29.827 1.00 40.56 ? 44 ILE A CA 1 +ATOM 333 C C . ILE A 1 44 ? 15.454 34.277 29.328 1.00 48.37 ? 44 ILE A C 1 +ATOM 334 O O . ILE A 1 44 ? 15.049 34.385 28.150 1.00 51.24 ? 44 ILE A O 1 +ATOM 335 C CB . ILE A 1 44 ? 17.927 34.448 29.040 1.00 38.84 ? 44 ILE A CB 1 +ATOM 336 C CG1 . ILE A 1 44 ? 18.108 35.242 27.754 1.00 35.10 ? 44 ILE A CG1 1 +ATOM 337 C CG2 . ILE A 1 44 ? 17.776 32.943 28.747 1.00 30.82 ? 44 ILE A CG2 1 +ATOM 338 C CD1 . ILE A 1 44 ? 19.376 34.826 26.979 1.00 35.95 ? 44 ILE A CD1 1 +ATOM 339 N N . SER A 1 45 ? 14.790 33.585 30.241 1.00 49.48 ? 45 SER A N 1 +ATOM 340 C CA . SER A 1 45 ? 13.585 32.839 29.890 1.00 47.62 ? 45 SER A CA 1 +ATOM 341 C C . SER A 1 45 ? 12.324 33.640 29.658 1.00 49.20 ? 45 SER A C 1 +ATOM 342 O O . SER A 1 45 ? 12.138 34.690 30.277 1.00 41.59 ? 45 SER A O 1 +ATOM 343 C CB . SER A 1 45 ? 13.246 31.876 30.991 1.00 44.18 ? 45 SER A CB 1 +ATOM 344 O OG . SER A 1 45 ? 12.180 31.056 30.549 1.00 44.52 ? 45 SER A OG 1 +ATOM 345 N N . ASP A 1 46 ? 11.479 33.152 28.747 1.00 49.33 ? 46 ASP A N 1 +ATOM 346 C CA . ASP A 1 46 ? 10.188 33.780 28.476 1.00 50.23 ? 46 ASP A CA 1 +ATOM 347 C C . ASP A 1 46 ? 9.484 33.527 29.792 1.00 48.90 ? 46 ASP A C 1 +ATOM 348 O O . ASP A 1 46 ? 9.426 32.370 30.223 1.00 48.87 ? 46 ASP A O 1 +ATOM 349 C CB . ASP A 1 46 ? 9.445 32.983 27.418 1.00 57.10 ? 46 ASP A CB 1 +ATOM 350 C CG . ASP A 1 46 ? 9.840 33.355 26.027 1.00 60.70 ? 46 ASP A CG 1 +ATOM 351 O OD1 . ASP A 1 46 ? 10.388 34.483 25.870 1.00 60.13 ? 46 ASP A OD1 1 +ATOM 352 O OD2 . ASP A 1 46 ? 9.594 32.521 25.103 1.00 62.99 ? 46 ASP A OD2 1 +ATOM 353 N N . PRO A 1 47 ? 8.789 34.556 30.347 1.00 48.00 ? 47 PRO A N 1 +ATOM 354 C CA . PRO A 1 47 ? 8.118 34.358 31.632 1.00 42.33 ? 47 PRO A CA 1 +ATOM 355 C C . PRO A 1 47 ? 7.239 33.161 31.679 1.00 42.66 ? 47 PRO A C 1 +ATOM 356 O O . PRO A 1 47 ? 7.215 32.486 32.705 1.00 50.17 ? 47 PRO A O 1 +ATOM 357 C CB . PRO A 1 47 ? 7.332 35.638 31.820 1.00 35.25 ? 47 PRO A CB 1 +ATOM 358 C CG . PRO A 1 47 ? 8.110 36.638 31.042 1.00 39.31 ? 47 PRO A CG 1 +ATOM 359 C CD . PRO A 1 47 ? 8.447 35.862 29.790 1.00 42.03 ? 47 PRO A CD 1 +ATOM 360 N N . SER A 1 48 ? 6.623 32.802 30.563 1.00 40.14 ? 48 SER A N 1 +ATOM 361 C CA . SER A 1 48 ? 5.739 31.663 30.590 1.00 40.40 ? 48 SER A CA 1 +ATOM 362 C C . SER A 1 48 ? 6.468 30.352 30.449 1.00 41.42 ? 48 SER A C 1 +ATOM 363 O O . SER A 1 48 ? 5.854 29.276 30.464 1.00 43.06 ? 48 SER A O 1 +ATOM 364 C CB . SER A 1 48 ? 4.714 31.808 29.496 1.00 38.05 ? 48 SER A CB 1 +ATOM 365 O OG . SER A 1 48 ? 5.393 31.840 28.265 1.00 45.78 ? 48 SER A OG 1 +ATOM 366 N N . LYS A 1 49 ? 7.792 30.419 30.353 1.00 41.60 ? 49 LYS A N 1 +ATOM 367 C CA . LYS A 1 49 ? 8.553 29.186 30.199 1.00 40.11 ? 49 LYS A CA 1 +ATOM 368 C C . LYS A 1 49 ? 9.406 28.866 31.414 1.00 39.54 ? 49 LYS A C 1 +ATOM 369 O O . LYS A 1 49 ? 10.160 27.880 31.396 1.00 38.53 ? 49 LYS A O 1 +ATOM 370 C CB . LYS A 1 49 ? 9.486 29.293 29.015 1.00 43.64 ? 49 LYS A CB 1 +ATOM 371 C CG . LYS A 1 49 ? 8.806 29.693 27.723 1.00 51.75 ? 49 LYS A CG 1 +ATOM 372 C CD . LYS A 1 49 ? 8.232 28.498 26.962 1.00 63.09 ? 49 LYS A CD 1 +ATOM 373 C CE . LYS A 1 49 ? 9.233 27.964 25.920 1.00 82.66 ? 49 LYS A CE 1 +ATOM 374 N NZ . LYS A 1 49 ? 8.664 26.825 25.127 1.00 88.61 ? 49 LYS A NZ 1 +ATOM 375 N N . ILE A 1 50 ? 9.270 29.637 32.485 1.00 40.35 ? 50 ILE A N 1 +ATOM 376 C CA . ILE A 1 50 ? 10.092 29.379 33.663 1.00 37.75 ? 50 ILE A CA 1 +ATOM 377 C C . ILE A 1 50 ? 9.983 27.924 34.112 1.00 37.96 ? 50 ILE A C 1 +ATOM 378 O O . ILE A 1 50 ? 10.959 27.211 34.134 1.00 46.78 ? 50 ILE A O 1 +ATOM 379 C CB . ILE A 1 50 ? 9.745 30.278 34.827 1.00 37.22 ? 50 ILE A CB 1 +ATOM 380 C CG1 . ILE A 1 50 ? 9.783 31.748 34.426 1.00 33.11 ? 50 ILE A CG1 1 +ATOM 381 C CG2 . ILE A 1 50 ? 10.738 30.088 35.908 1.00 32.74 ? 50 ILE A CG2 1 +ATOM 382 C CD1 . ILE A 1 50 ? 11.046 32.172 33.893 1.00 38.26 ? 50 ILE A CD1 1 +ATOM 383 N N . GLN A 1 51 ? 8.785 27.448 34.380 1.00 40.54 ? 51 GLN A N 1 +ATOM 384 C CA . GLN A 1 51 ? 8.640 26.077 34.833 1.00 41.14 ? 51 GLN A CA 1 +ATOM 385 C C . GLN A 1 51 ? 9.084 25.089 33.801 1.00 42.18 ? 51 GLN A C 1 +ATOM 386 O O . GLN A 1 51 ? 9.559 24.018 34.175 1.00 48.79 ? 51 GLN A O 1 +ATOM 387 C CB . GLN A 1 51 ? 7.202 25.767 35.262 1.00 44.90 ? 51 GLN A CB 1 +ATOM 388 C CG . GLN A 1 51 ? 6.971 24.359 35.877 1.00 40.50 ? 51 GLN A CG 1 +ATOM 389 C CD . GLN A 1 51 ? 7.718 24.183 37.166 1.00 46.15 ? 51 GLN A CD 1 +ATOM 390 O OE1 . GLN A 1 51 ? 8.615 23.345 37.252 1.00 52.22 ? 51 GLN A OE1 1 +ATOM 391 N NE2 . GLN A 1 51 ? 7.391 25.000 38.177 1.00 44.04 ? 51 GLN A NE2 1 +ATOM 392 N N . ASP A 1 52 ? 8.952 25.402 32.520 1.00 41.83 ? 52 ASP A N 1 +ATOM 393 C CA . ASP A 1 52 ? 9.405 24.429 31.518 1.00 45.08 ? 52 ASP A CA 1 +ATOM 394 C C . ASP A 1 52 ? 10.900 24.216 31.725 1.00 47.21 ? 52 ASP A C 1 +ATOM 395 O O . ASP A 1 52 ? 11.419 23.091 31.692 1.00 48.15 ? 52 ASP A O 1 +ATOM 396 C CB . ASP A 1 52 ? 9.155 24.941 30.088 1.00 46.77 ? 52 ASP A CB 1 +ATOM 397 C CG . ASP A 1 52 ? 7.751 24.633 29.589 1.00 50.71 ? 52 ASP A CG 1 +ATOM 398 O OD1 . ASP A 1 52 ? 7.085 23.771 30.205 1.00 55.18 ? 52 ASP A OD1 1 +ATOM 399 O OD2 . ASP A 1 52 ? 7.315 25.220 28.559 1.00 52.87 ? 52 ASP A OD2 1 +ATOM 400 N N . PHE A 1 53 ? 11.589 25.335 31.954 1.00 49.18 ? 53 PHE A N 1 +ATOM 401 C CA . PHE A 1 53 ? 13.016 25.299 32.117 1.00 46.16 ? 53 PHE A CA 1 +ATOM 402 C C . PHE A 1 53 ? 13.391 24.528 33.329 1.00 48.10 ? 53 PHE A C 1 +ATOM 403 O O . PHE A 1 53 ? 14.201 23.617 33.226 1.00 52.43 ? 53 PHE A O 1 +ATOM 404 C CB . PHE A 1 53 ? 13.641 26.676 32.237 1.00 43.60 ? 53 PHE A CB 1 +ATOM 405 C CG . PHE A 1 53 ? 15.117 26.628 32.469 1.00 47.05 ? 53 PHE A CG 1 +ATOM 406 C CD1 . PHE A 1 53 ? 15.970 26.145 31.480 1.00 50.01 ? 53 PHE A CD1 1 +ATOM 407 C CD2 . PHE A 1 53 ? 15.631 26.871 33.727 1.00 46.20 ? 53 PHE A CD2 1 +ATOM 408 C CE1 . PHE A 1 53 ? 17.302 25.927 31.740 1.00 53.28 ? 53 PHE A CE1 1 +ATOM 409 C CE2 . PHE A 1 53 ? 16.966 26.657 34.005 1.00 45.55 ? 53 PHE A CE2 1 +ATOM 410 C CZ . PHE A 1 53 ? 17.801 26.167 33.014 1.00 46.50 ? 53 PHE A CZ 1 +ATOM 411 N N . LEU A 1 54 ? 12.804 24.857 34.478 1.00 45.24 ? 54 LEU A N 1 +ATOM 412 C CA . LEU A 1 54 ? 13.185 24.140 35.691 1.00 39.63 ? 54 LEU A CA 1 +ATOM 413 C C . LEU A 1 54 ? 12.986 22.667 35.469 1.00 39.28 ? 54 LEU A C 1 +ATOM 414 O O . LEU A 1 54 ? 13.796 21.849 35.901 1.00 46.18 ? 54 LEU A O 1 +ATOM 415 C CB . LEU A 1 54 ? 12.387 24.610 36.903 1.00 40.72 ? 54 LEU A CB 1 +ATOM 416 C CG . LEU A 1 54 ? 12.344 26.107 37.216 1.00 37.78 ? 54 LEU A CG 1 +ATOM 417 C CD1 . LEU A 1 54 ? 11.513 26.334 38.454 1.00 38.66 ? 54 LEU A CD1 1 +ATOM 418 C CD2 . LEU A 1 54 ? 13.724 26.650 37.451 1.00 38.97 ? 54 LEU A CD2 1 +ATOM 419 N N . ASN A 1 55 ? 11.977 22.308 34.694 1.00 41.20 ? 55 ASN A N 1 +ATOM 420 C CA . ASN A 1 55 ? 11.759 20.890 34.458 1.00 39.91 ? 55 ASN A CA 1 +ATOM 421 C C . ASN A 1 55 ? 12.734 20.285 33.525 1.00 44.59 ? 55 ASN A C 1 +ATOM 422 O O . ASN A 1 55 ? 13.128 19.153 33.703 1.00 49.90 ? 55 ASN A O 1 +ATOM 423 C CB . ASN A 1 55 ? 10.349 20.626 34.011 1.00 43.61 ? 55 ASN A CB 1 +ATOM 424 C CG . ASN A 1 55 ? 9.368 20.887 35.136 1.00 50.17 ? 55 ASN A CG 1 +ATOM 425 O OD1 . ASN A 1 55 ? 9.787 21.020 36.297 1.00 57.89 ? 55 ASN A OD1 1 +ATOM 426 N ND2 . ASN A 1 55 ? 8.086 20.965 34.827 1.00 52.52 ? 55 ASN A ND2 1 +ATOM 427 N N . GLN A 1 56 ? 13.107 21.011 32.492 1.00 46.17 ? 56 GLN A N 1 +ATOM 428 C CA . GLN A 1 56 ? 14.096 20.490 31.572 1.00 48.40 ? 56 GLN A CA 1 +ATOM 429 C C . GLN A 1 56 ? 15.465 20.312 32.297 1.00 48.08 ? 56 GLN A C 1 +ATOM 430 O O . GLN A 1 56 ? 16.238 19.407 31.998 1.00 46.94 ? 56 GLN A O 1 +ATOM 431 C CB . GLN A 1 56 ? 14.248 21.475 30.443 1.00 55.85 ? 56 GLN A CB 1 +ATOM 432 C CG . GLN A 1 56 ? 15.314 21.073 29.470 1.00 74.14 ? 56 GLN A CG 1 +ATOM 433 C CD . GLN A 1 56 ? 16.037 22.281 28.918 1.00 78.85 ? 56 GLN A CD 1 +ATOM 434 O OE1 . GLN A 1 56 ? 15.452 23.086 28.187 1.00 83.82 ? 56 GLN A OE1 1 +ATOM 435 N NE2 . GLN A 1 56 ? 17.306 22.445 29.306 1.00 78.88 ? 56 GLN A NE2 1 +ATOM 436 N N . GLU A 1 57 ? 15.769 21.205 33.235 1.00 48.62 ? 57 GLU A N 1 +ATOM 437 C CA . GLU A 1 57 ? 17.014 21.154 34.005 1.00 43.16 ? 57 GLU A CA 1 +ATOM 438 C C . GLU A 1 57 ? 16.943 20.008 34.975 1.00 41.76 ? 57 GLU A C 1 +ATOM 439 O O . GLU A 1 57 ? 17.947 19.410 35.263 1.00 43.08 ? 57 GLU A O 1 +ATOM 440 C CB . GLU A 1 57 ? 17.229 22.443 34.807 1.00 49.15 ? 57 GLU A CB 1 +ATOM 441 C CG . GLU A 1 57 ? 18.426 22.478 35.789 1.00 52.54 ? 57 GLU A CG 1 +ATOM 442 C CD . GLU A 1 57 ? 19.796 22.443 35.115 1.00 59.60 ? 57 GLU A CD 1 +ATOM 443 O OE1 . GLU A 1 57 ? 19.925 22.927 33.961 1.00 61.44 ? 57 GLU A OE1 1 +ATOM 444 O OE2 . GLU A 1 57 ? 20.757 21.917 35.740 1.00 54.63 ? 57 GLU A OE2 1 +ATOM 445 N N . THR A 1 58 ? 15.787 19.725 35.542 1.00 41.82 ? 58 THR A N 1 +ATOM 446 C CA . THR A 1 58 ? 15.729 18.594 36.458 1.00 42.81 ? 58 THR A CA 1 +ATOM 447 C C . THR A 1 58 ? 16.036 17.307 35.689 1.00 48.03 ? 58 THR A C 1 +ATOM 448 O O . THR A 1 58 ? 16.606 16.359 36.239 1.00 55.71 ? 58 THR A O 1 +ATOM 449 C CB . THR A 1 58 ? 14.383 18.492 37.152 1.00 38.02 ? 58 THR A CB 1 +ATOM 450 O OG1 . THR A 1 58 ? 14.334 19.489 38.176 1.00 44.21 ? 58 THR A OG1 1 +ATOM 451 C CG2 . THR A 1 58 ? 14.193 17.129 37.828 1.00 32.10 ? 58 THR A CG2 1 +ATOM 452 N N . ASN A 1 59 ? 15.754 17.292 34.411 1.00 50.21 ? 59 ASN A N 1 +ATOM 453 C CA . ASN A 1 59 ? 16.008 16.108 33.635 1.00 54.33 ? 59 ASN A CA 1 +ATOM 454 C C . ASN A 1 59 ? 17.427 16.058 33.132 1.00 55.05 ? 59 ASN A C 1 +ATOM 455 O O . ASN A 1 59 ? 18.079 15.012 33.145 1.00 56.30 ? 59 ASN A O 1 +ATOM 456 C CB . ASN A 1 59 ? 15.019 16.069 32.491 1.00 63.61 ? 59 ASN A CB 1 +ATOM 457 C CG . ASN A 1 59 ? 13.658 15.575 32.917 1.00 82.47 ? 59 ASN A CG 1 +ATOM 458 O OD1 . ASN A 1 59 ? 13.487 14.907 33.952 1.00 89.25 ? 59 ASN A OD1 1 +ATOM 459 N ND2 . ASN A 1 59 ? 12.626 15.894 32.093 1.00 91.64 ? 59 ASN A ND2 1 +ATOM 460 N N . THR A 1 60 ? 17.920 17.223 32.720 1.00 52.78 ? 60 THR A N 1 +ATOM 461 C CA . THR A 1 60 ? 19.252 17.312 32.209 1.00 50.56 ? 60 THR A CA 1 +ATOM 462 C C . THR A 1 60 ? 20.262 16.879 33.272 1.00 55.06 ? 60 THR A C 1 +ATOM 463 O O . THR A 1 60 ? 21.203 16.160 32.951 1.00 61.96 ? 60 THR A O 1 +ATOM 464 C CB . THR A 1 60 ? 19.567 18.749 31.741 1.00 54.46 ? 60 THR A CB 1 +ATOM 465 O OG1 . THR A 1 60 ? 18.613 19.163 30.752 1.00 55.88 ? 60 THR A OG1 1 +ATOM 466 C CG2 . THR A 1 60 ? 20.959 18.830 31.127 1.00 55.17 ? 60 THR A CG2 1 +ATOM 467 N N . PHE A 1 61 ? 20.068 17.292 34.522 1.00 55.02 ? 61 PHE A N 1 +ATOM 468 C CA . PHE A 1 61 ? 21.003 16.949 35.611 1.00 51.37 ? 61 PHE A CA 1 +ATOM 469 C C . PHE A 1 61 ? 20.920 15.457 35.921 1.00 53.07 ? 61 PHE A C 1 +ATOM 470 O O . PHE A 1 61 ? 21.925 14.780 36.023 1.00 56.05 ? 61 PHE A O 1 +ATOM 471 C CB . PHE A 1 61 ? 20.706 17.794 36.863 1.00 44.10 ? 61 PHE A CB 1 +ATOM 472 C CG . PHE A 1 61 ? 21.665 17.589 38.008 1.00 45.26 ? 61 PHE A CG 1 +ATOM 473 C CD1 . PHE A 1 61 ? 23.029 17.743 37.836 1.00 45.38 ? 61 PHE A CD1 1 +ATOM 474 C CD2 . PHE A 1 61 ? 21.198 17.254 39.268 1.00 42.66 ? 61 PHE A CD2 1 +ATOM 475 C CE1 . PHE A 1 61 ? 23.917 17.571 38.919 1.00 49.41 ? 61 PHE A CE1 1 +ATOM 476 C CE2 . PHE A 1 61 ? 22.065 17.076 40.348 1.00 41.72 ? 61 PHE A CE2 1 +ATOM 477 C CZ . PHE A 1 61 ? 23.424 17.231 40.181 1.00 44.76 ? 61 PHE A CZ 1 +ATOM 478 N N . LYS A 1 62 ? 19.712 14.939 36.069 1.00 50.15 ? 62 LYS A N 1 +ATOM 479 C CA . LYS A 1 62 ? 19.552 13.538 36.365 1.00 48.42 ? 62 LYS A CA 1 +ATOM 480 C C . LYS A 1 62 ? 20.228 12.710 35.292 1.00 53.20 ? 62 LYS A C 1 +ATOM 481 O O . LYS A 1 62 ? 20.729 11.625 35.554 1.00 54.61 ? 62 LYS A O 1 +ATOM 482 C CB . LYS A 1 62 ? 18.088 13.198 36.374 1.00 46.91 ? 62 LYS A CB 1 +ATOM 483 C CG . LYS A 1 62 ? 17.831 11.807 36.765 1.00 47.34 ? 62 LYS A CG 1 +ATOM 484 C CD . LYS A 1 62 ? 16.366 11.557 36.580 1.00 62.67 ? 62 LYS A CD 1 +ATOM 485 C CE . LYS A 1 62 ? 15.985 10.126 36.942 1.00 63.53 ? 62 LYS A CE 1 +ATOM 486 N NZ . LYS A 1 62 ? 15.620 9.998 38.383 1.00 70.62 ? 62 LYS A NZ 1 +ATOM 487 N N . GLN A 1 63 ? 20.228 13.205 34.059 1.00 51.86 ? 63 GLN A N 1 +ATOM 488 C CA . GLN A 1 63 ? 20.854 12.453 32.984 1.00 54.31 ? 63 GLN A CA 1 +ATOM 489 C C . GLN A 1 63 ? 22.348 12.529 33.157 1.00 54.88 ? 63 GLN A C 1 +ATOM 490 O O . GLN A 1 63 ? 23.028 11.539 32.942 1.00 63.37 ? 63 GLN A O 1 +ATOM 491 C CB . GLN A 1 63 ? 20.457 12.974 31.587 1.00 58.41 ? 63 GLN A CB 1 +ATOM 492 C CG . GLN A 1 63 ? 19.012 12.609 31.154 1.00 68.19 ? 63 GLN A CG 1 +ATOM 493 C CD . GLN A 1 63 ? 18.746 11.096 31.122 1.00 77.70 ? 63 GLN A CD 1 +ATOM 494 O OE1 . GLN A 1 63 ? 19.138 10.393 30.173 1.00 86.70 ? 63 GLN A OE1 1 +ATOM 495 N NE2 . GLN A 1 63 ? 18.051 10.597 32.141 1.00 69.82 ? 63 GLN A NE2 1 +ATOM 496 N N . MET A 1 64 ? 22.868 13.697 33.514 1.00 54.37 ? 64 MET A N 1 +ATOM 497 C CA . MET A 1 64 ? 24.308 13.877 33.725 1.00 53.10 ? 64 MET A CA 1 +ATOM 498 C C . MET A 1 64 ? 24.751 12.887 34.815 1.00 56.64 ? 64 MET A C 1 +ATOM 499 O O . MET A 1 64 ? 25.759 12.203 34.681 1.00 58.46 ? 64 MET A O 1 +ATOM 500 C CB . MET A 1 64 ? 24.573 15.310 34.165 1.00 58.67 ? 64 MET A CB 1 +ATOM 501 C CG . MET A 1 64 ? 25.965 15.861 33.914 1.00 64.27 ? 64 MET A CG 1 +ATOM 502 S SD . MET A 1 64 ? 26.547 16.422 35.485 1.00 86.70 ? 64 MET A SD 1 +ATOM 503 C CE . MET A 1 64 ? 26.365 18.326 35.424 1.00 81.06 ? 64 MET A CE 1 +ATOM 504 N N . VAL A 1 65 ? 23.950 12.764 35.870 1.00 56.67 ? 65 VAL A N 1 +ATOM 505 C CA . VAL A 1 65 ? 24.250 11.841 36.956 1.00 53.88 ? 65 VAL A CA 1 +ATOM 506 C C . VAL A 1 65 ? 24.190 10.363 36.545 1.00 60.89 ? 65 VAL A C 1 +ATOM 507 O O . VAL A 1 65 ? 24.983 9.554 37.044 1.00 69.20 ? 65 VAL A O 1 +ATOM 508 C CB . VAL A 1 65 ? 23.334 12.088 38.168 1.00 49.25 ? 65 VAL A CB 1 +ATOM 509 C CG1 . VAL A 1 65 ? 23.514 11.007 39.221 1.00 40.72 ? 65 VAL A CG1 1 +ATOM 510 C CG2 . VAL A 1 65 ? 23.686 13.412 38.800 1.00 39.62 ? 65 VAL A CG2 1 +ATOM 511 N N . GLU A 1 66 ? 23.271 10.002 35.642 1.00 62.99 ? 66 GLU A N 1 +ATOM 512 C CA . GLU A 1 66 ? 23.144 8.610 35.172 1.00 60.58 ? 66 GLU A CA 1 +ATOM 513 C C . GLU A 1 66 ? 24.271 8.103 34.263 1.00 59.55 ? 66 GLU A C 1 +ATOM 514 O O . GLU A 1 66 ? 24.382 6.908 33.984 1.00 60.91 ? 66 GLU A O 1 +ATOM 515 C CB . GLU A 1 66 ? 21.788 8.386 34.505 1.00 63.01 ? 66 GLU A CB 1 +ATOM 516 C CG . GLU A 1 66 ? 20.669 8.213 35.503 1.00 68.13 ? 66 GLU A CG 1 +ATOM 517 C CD . GLU A 1 66 ? 19.284 8.289 34.864 1.00 77.81 ? 66 GLU A CD 1 +ATOM 518 O OE1 . GLU A 1 66 ? 19.196 8.545 33.626 1.00 81.71 ? 66 GLU A OE1 1 +ATOM 519 O OE2 . GLU A 1 66 ? 18.283 8.094 35.611 1.00 79.39 ? 66 GLU A OE2 1 +ATOM 520 N N . LYS A 1 67 ? 25.102 9.020 33.787 1.00 59.09 ? 67 LYS A N 1 +ATOM 521 C CA . LYS A 1 67 ? 26.235 8.659 32.962 1.00 63.85 ? 67 LYS A CA 1 +ATOM 522 C C . LYS A 1 67 ? 27.274 7.809 33.738 1.00 69.84 ? 67 LYS A C 1 +ATOM 523 O O . LYS A 1 67 ? 28.246 7.315 33.152 1.00 82.51 ? 67 LYS A O 1 +ATOM 524 C CB . LYS A 1 67 ? 26.903 9.931 32.430 1.00 57.73 ? 67 LYS A CB 1 +ATOM 525 C CG . LYS A 1 67 ? 26.225 10.481 31.226 1.00 59.38 ? 67 LYS A CG 1 +ATOM 526 C CD . LYS A 1 67 ? 27.163 11.312 30.395 1.00 70.05 ? 67 LYS A CD 1 +ATOM 527 C CE . LYS A 1 67 ? 26.898 11.113 28.895 1.00 80.45 ? 67 LYS A CE 1 +ATOM 528 N NZ . LYS A 1 67 ? 25.458 10.799 28.662 1.00 83.73 ? 67 LYS A NZ 1 +ATOM 529 N N . ILE A 1 68 ? 27.118 7.735 35.061 1.00 69.79 ? 68 ILE A N 1 +ATOM 530 C CA . ILE A 1 68 ? 27.993 6.974 35.946 1.00 61.56 ? 68 ILE A CA 1 +ATOM 531 C C . ILE A 1 68 ? 27.493 5.542 35.834 1.00 60.46 ? 68 ILE A C 1 +ATOM 532 O O . ILE A 1 68 ? 28.231 4.658 35.408 1.00 62.55 ? 68 ILE A O 1 +ATOM 533 C CB . ILE A 1 68 ? 27.890 7.516 37.390 1.00 56.00 ? 68 ILE A CB 1 +ATOM 534 C CG1 . ILE A 1 68 ? 28.721 8.787 37.521 1.00 54.50 ? 68 ILE A CG1 1 +ATOM 535 C CG2 . ILE A 1 68 ? 28.348 6.508 38.386 1.00 51.39 ? 68 ILE A CG2 1 +ATOM 536 C CD1 . ILE A 1 68 ? 28.319 9.630 38.710 1.00 50.58 ? 68 ILE A CD1 1 +ATOM 537 N N . LYS A 1 69 ? 26.215 5.331 36.143 1.00 60.16 ? 69 LYS A N 1 +ATOM 538 C CA . LYS A 1 69 ? 25.620 4.004 36.044 1.00 63.69 ? 69 LYS A CA 1 +ATOM 539 C C . LYS A 1 69 ? 25.780 3.444 34.641 1.00 66.75 ? 69 LYS A C 1 +ATOM 540 O O . LYS A 1 69 ? 26.136 2.284 34.441 1.00 66.65 ? 69 LYS A O 1 +ATOM 541 C CB . LYS A 1 69 ? 24.119 4.043 36.384 1.00 64.80 ? 69 LYS A CB 1 +ATOM 542 C CG . LYS A 1 69 ? 23.484 2.634 36.442 1.00 69.58 ? 69 LYS A CG 1 +ATOM 543 C CD . LYS A 1 69 ? 22.127 2.577 37.162 1.00 78.93 ? 69 LYS A CD 1 +ATOM 544 C CE . LYS A 1 69 ? 21.797 1.151 37.688 1.00 82.31 ? 69 LYS A CE 1 +ATOM 545 N NZ . LYS A 1 69 ? 20.405 1.004 38.273 1.00 81.22 ? 69 LYS A NZ 1 +ATOM 546 N N . LYS A 1 70 ? 25.547 4.303 33.654 1.00 72.84 ? 70 LYS A N 1 +ATOM 547 C CA . LYS A 1 70 ? 25.626 3.875 32.265 1.00 73.27 ? 70 LYS A CA 1 +ATOM 548 C C . LYS A 1 70 ? 27.035 3.563 31.808 1.00 72.20 ? 70 LYS A C 1 +ATOM 549 O O . LYS A 1 70 ? 27.215 2.727 30.939 1.00 80.45 ? 70 LYS A O 1 +ATOM 550 C CB . LYS A 1 70 ? 24.900 4.856 31.317 1.00 72.37 ? 70 LYS A CB 1 +ATOM 551 C CG . LYS A 1 70 ? 23.366 4.893 31.586 1.00 75.28 ? 70 LYS A CG 1 +ATOM 552 C CD . LYS A 1 70 ? 22.584 5.729 30.574 1.00 72.74 ? 70 LYS A CD 1 +ATOM 553 C CE . LYS A 1 70 ? 21.237 6.138 31.166 1.00 63.87 ? 70 LYS A CE 1 +ATOM 554 N NZ . LYS A 1 70 ? 20.480 6.922 30.199 1.00 74.61 ? 70 LYS A NZ 1 +ATOM 555 N N . SER A 1 71 ? 28.051 4.145 32.439 1.00 69.84 ? 71 SER A N 1 +ATOM 556 C CA . SER A 1 71 ? 29.421 3.839 32.033 1.00 67.67 ? 71 SER A CA 1 +ATOM 557 C C . SER A 1 71 ? 29.842 2.519 32.699 1.00 67.54 ? 71 SER A C 1 +ATOM 558 O O . SER A 1 71 ? 31.009 2.106 32.585 1.00 69.18 ? 71 SER A O 1 +ATOM 559 C CB . SER A 1 71 ? 30.392 4.958 32.415 1.00 69.25 ? 71 SER A CB 1 +ATOM 560 O OG . SER A 1 71 ? 30.732 4.885 33.795 1.00 73.06 ? 71 SER A OG 1 +ATOM 561 N N . GLY A 1 72 ? 28.893 1.862 33.368 1.00 63.11 ? 72 GLY A N 1 +ATOM 562 C CA . GLY A 1 72 ? 29.161 0.579 33.999 1.00 64.48 ? 72 GLY A CA 1 +ATOM 563 C C . GLY A 1 72 ? 29.574 0.620 35.454 1.00 67.87 ? 72 GLY A C 1 +ATOM 564 O O . GLY A 1 72 ? 29.387 -0.372 36.179 1.00 65.72 ? 72 GLY A O 1 +ATOM 565 N N . ALA A 1 73 ? 30.090 1.777 35.878 1.00 64.05 ? 73 ALA A N 1 +ATOM 566 C CA . ALA A 1 73 ? 30.566 1.998 37.238 1.00 54.94 ? 73 ALA A CA 1 +ATOM 567 C C . ALA A 1 73 ? 29.599 1.605 38.327 1.00 53.42 ? 73 ALA A C 1 +ATOM 568 O O . ALA A 1 73 ? 28.377 1.640 38.143 1.00 55.53 ? 73 ALA A O 1 +ATOM 569 C CB . ALA A 1 73 ? 30.967 3.432 37.417 1.00 52.11 ? 73 ALA A CB 1 +ATOM 570 N N . ASN A 1 74 ? 30.156 1.185 39.454 1.00 51.22 ? 74 ASN A N 1 +ATOM 571 C CA . ASN A 1 74 ? 29.336 0.810 40.593 1.00 51.70 ? 74 ASN A CA 1 +ATOM 572 C C . ASN A 1 74 ? 29.921 1.471 41.826 1.00 49.33 ? 74 ASN A C 1 +ATOM 573 O O . ASN A 1 74 ? 29.449 1.241 42.942 1.00 42.22 ? 74 ASN A O 1 +ATOM 574 C CB . ASN A 1 74 ? 29.269 -0.690 40.760 1.00 57.31 ? 74 ASN A CB 1 +ATOM 575 C CG . ASN A 1 74 ? 30.636 -1.315 40.987 1.00 66.98 ? 74 ASN A CG 1 +ATOM 576 O OD1 . ASN A 1 74 ? 31.705 -0.779 40.564 1.00 62.12 ? 74 ASN A OD1 1 +ATOM 577 N ND2 . ASN A 1 74 ? 30.619 -2.472 41.650 1.00 67.62 ? 74 ASN A ND2 1 +ATOM 578 N N . VAL A 1 75 ? 30.936 2.306 41.604 1.00 44.60 ? 75 VAL A N 1 +ATOM 579 C CA . VAL A 1 75 ? 31.566 3.088 42.661 1.00 48.59 ? 75 VAL A CA 1 +ATOM 580 C C . VAL A 1 75 ? 32.042 4.416 42.081 1.00 51.90 ? 75 VAL A C 1 +ATOM 581 O O . VAL A 1 75 ? 32.658 4.463 40.990 1.00 54.14 ? 75 VAL A O 1 +ATOM 582 C CB . VAL A 1 75 ? 32.760 2.356 43.301 1.00 49.76 ? 75 VAL A CB 1 +ATOM 583 C CG1 . VAL A 1 75 ? 33.636 3.349 44.087 1.00 41.00 ? 75 VAL A CG1 1 +ATOM 584 C CG2 . VAL A 1 75 ? 32.242 1.273 44.278 1.00 45.19 ? 75 VAL A CG2 1 +ATOM 585 N N . VAL A 1 76 ? 31.738 5.506 42.787 1.00 50.16 ? 76 VAL A N 1 +ATOM 586 C CA . VAL A 1 76 ? 32.177 6.817 42.307 1.00 45.81 ? 76 VAL A CA 1 +ATOM 587 C C . VAL A 1 76 ? 32.782 7.588 43.454 1.00 42.27 ? 76 VAL A C 1 +ATOM 588 O O . VAL A 1 76 ? 32.219 7.646 44.545 1.00 41.53 ? 76 VAL A O 1 +ATOM 589 C CB . VAL A 1 76 ? 31.002 7.620 41.658 1.00 47.32 ? 76 VAL A CB 1 +ATOM 590 C CG1 . VAL A 1 76 ? 29.810 7.744 42.624 1.00 51.14 ? 76 VAL A CG1 1 +ATOM 591 C CG2 . VAL A 1 76 ? 31.480 8.997 41.196 1.00 44.34 ? 76 VAL A CG2 1 +ATOM 592 N N . LEU A 1 77 ? 33.985 8.088 43.248 1.00 41.30 ? 77 LEU A N 1 +ATOM 593 C CA . LEU A 1 77 ? 34.619 8.859 44.296 1.00 48.85 ? 77 LEU A CA 1 +ATOM 594 C C . LEU A 1 77 ? 34.771 10.219 43.684 1.00 49.83 ? 77 LEU A C 1 +ATOM 595 O O . LEU A 1 77 ? 35.414 10.346 42.651 1.00 54.08 ? 77 LEU A O 1 +ATOM 596 C CB . LEU A 1 77 ? 35.976 8.270 44.626 1.00 47.58 ? 77 LEU A CB 1 +ATOM 597 C CG . LEU A 1 77 ? 35.886 6.783 44.968 1.00 44.82 ? 77 LEU A CG 1 +ATOM 598 C CD1 . LEU A 1 77 ? 37.253 6.264 45.185 1.00 58.31 ? 77 LEU A CD1 1 +ATOM 599 C CD2 . LEU A 1 77 ? 35.128 6.569 46.214 1.00 45.72 ? 77 LEU A CD2 1 +ATOM 600 N N . CYS A 1 78 ? 34.115 11.226 44.261 1.00 45.55 ? 78 CYS A N 1 +ATOM 601 C CA . CYS A 1 78 ? 34.184 12.558 43.688 1.00 43.79 ? 78 CYS A CA 1 +ATOM 602 C C . CYS A 1 78 ? 35.108 13.416 44.487 1.00 44.59 ? 78 CYS A C 1 +ATOM 603 O O . CYS A 1 78 ? 35.122 13.325 45.706 1.00 50.13 ? 78 CYS A O 1 +ATOM 604 C CB . CYS A 1 78 ? 32.796 13.198 43.639 1.00 46.62 ? 78 CYS A CB 1 +ATOM 605 S SG . CYS A 1 78 ? 32.822 14.894 42.962 1.00 53.05 ? 78 CYS A SG 1 +ATOM 606 N N . GLN A 1 79 ? 35.909 14.236 43.806 1.00 47.16 ? 79 GLN A N 1 +ATOM 607 C CA . GLN A 1 79 ? 36.841 15.099 44.513 1.00 48.75 ? 79 GLN A CA 1 +ATOM 608 C C . GLN A 1 79 ? 36.163 16.275 45.178 1.00 51.43 ? 79 GLN A C 1 +ATOM 609 O O . GLN A 1 79 ? 36.742 16.921 46.052 1.00 50.73 ? 79 GLN A O 1 +ATOM 610 C CB . GLN A 1 79 ? 37.909 15.605 43.581 1.00 52.60 ? 79 GLN A CB 1 +ATOM 611 C CG . GLN A 1 79 ? 38.995 16.288 44.339 1.00 57.16 ? 79 GLN A CG 1 +ATOM 612 C CD . GLN A 1 79 ? 40.047 16.826 43.437 1.00 65.92 ? 79 GLN A CD 1 +ATOM 613 O OE1 . GLN A 1 79 ? 40.090 18.036 43.207 1.00 79.74 ? 79 GLN A OE1 1 +ATOM 614 N NE2 . GLN A 1 79 ? 40.891 15.938 42.881 1.00 69.62 ? 79 GLN A NE2 1 +ATOM 615 N N . LYS A 1 80 ? 34.951 16.588 44.719 1.00 55.65 ? 80 LYS A N 1 +ATOM 616 C CA . LYS A 1 80 ? 34.162 17.685 45.294 1.00 55.62 ? 80 LYS A CA 1 +ATOM 617 C C . LYS A 1 80 ? 32.806 17.245 45.830 1.00 53.00 ? 80 LYS A C 1 +ATOM 618 O O . LYS A 1 80 ? 32.597 16.074 46.114 1.00 56.15 ? 80 LYS A O 1 +ATOM 619 C CB . LYS A 1 80 ? 34.013 18.857 44.327 1.00 58.57 ? 80 LYS A CB 1 +ATOM 620 C CG . LYS A 1 80 ? 35.195 19.800 44.389 1.00 63.14 ? 80 LYS A CG 1 +ATOM 621 C CD . LYS A 1 80 ? 35.779 20.030 43.001 1.00 71.74 ? 80 LYS A CD 1 +ATOM 622 C CE . LYS A 1 80 ? 36.949 21.022 43.072 1.00 72.68 ? 80 LYS A CE 1 +ATOM 623 N NZ . LYS A 1 80 ? 37.505 21.223 41.700 1.00 78.86 ? 80 LYS A NZ 1 +ATOM 624 N N . GLY A 1 81 ? 31.895 18.187 46.020 1.00 47.70 ? 81 GLY A N 1 +ATOM 625 C CA . GLY A 1 81 ? 30.604 17.826 46.571 1.00 37.94 ? 81 GLY A CA 1 +ATOM 626 C C . GLY A 1 81 ? 29.708 17.136 45.569 1.00 38.69 ? 81 GLY A C 1 +ATOM 627 O O . GLY A 1 81 ? 29.986 17.138 44.360 1.00 37.83 ? 81 GLY A O 1 +ATOM 628 N N . ILE A 1 82 ? 28.649 16.530 46.072 1.00 37.14 ? 82 ILE A N 1 +ATOM 629 C CA . ILE A 1 82 ? 27.698 15.849 45.229 1.00 41.96 ? 82 ILE A CA 1 +ATOM 630 C C . ILE A 1 82 ? 26.330 16.398 45.683 1.00 46.49 ? 82 ILE A C 1 +ATOM 631 O O . ILE A 1 82 ? 26.039 16.451 46.867 1.00 50.80 ? 82 ILE A O 1 +ATOM 632 C CB . ILE A 1 82 ? 27.796 14.340 45.460 1.00 37.11 ? 82 ILE A CB 1 +ATOM 633 C CG1 . ILE A 1 82 ? 29.144 13.837 45.013 1.00 36.67 ? 82 ILE A CG1 1 +ATOM 634 C CG2 . ILE A 1 82 ? 26.826 13.609 44.620 1.00 31.67 ? 82 ILE A CG2 1 +ATOM 635 C CD1 . ILE A 1 82 ? 29.341 12.346 45.329 1.00 41.48 ? 82 ILE A CD1 1 +ATOM 636 N N . ASP A 1 83 ? 25.547 16.910 44.740 1.00 41.20 ? 83 ASP A N 1 +ATOM 637 C CA . ASP A 1 83 ? 24.249 17.470 45.036 1.00 38.72 ? 83 ASP A CA 1 +ATOM 638 C C . ASP A 1 83 ? 23.438 16.421 45.756 1.00 39.19 ? 83 ASP A C 1 +ATOM 639 O O . ASP A 1 83 ? 23.465 15.257 45.409 1.00 48.21 ? 83 ASP A O 1 +ATOM 640 C CB . ASP A 1 83 ? 23.571 17.881 43.717 1.00 44.48 ? 83 ASP A CB 1 +ATOM 641 C CG . ASP A 1 83 ? 22.123 18.315 43.910 1.00 45.44 ? 83 ASP A CG 1 +ATOM 642 O OD1 . ASP A 1 83 ? 21.256 17.418 44.043 1.00 50.13 ? 83 ASP A OD1 1 +ATOM 643 O OD2 . ASP A 1 83 ? 21.849 19.543 43.951 1.00 46.52 ? 83 ASP A OD2 1 +ATOM 644 N N . ASP A 1 84 ? 22.698 16.835 46.766 1.00 39.55 ? 84 ASP A N 1 +ATOM 645 C CA . ASP A 1 84 ? 21.861 15.922 47.540 1.00 39.76 ? 84 ASP A CA 1 +ATOM 646 C C . ASP A 1 84 ? 20.902 15.051 46.772 1.00 41.55 ? 84 ASP A C 1 +ATOM 647 O O . ASP A 1 84 ? 20.621 13.954 47.192 1.00 48.66 ? 84 ASP A O 1 +ATOM 648 C CB . ASP A 1 84 ? 21.055 16.694 48.571 1.00 43.28 ? 84 ASP A CB 1 +ATOM 649 C CG . ASP A 1 84 ? 21.928 17.342 49.612 1.00 45.72 ? 84 ASP A CG 1 +ATOM 650 O OD1 . ASP A 1 84 ? 23.162 17.322 49.466 1.00 53.87 ? 84 ASP A OD1 1 +ATOM 651 O OD2 . ASP A 1 84 ? 21.389 17.873 50.598 1.00 49.87 ? 84 ASP A OD2 1 +ATOM 652 N N . VAL A 1 85 ? 20.284 15.576 45.732 1.00 41.25 ? 85 VAL A N 1 +ATOM 653 C CA . VAL A 1 85 ? 19.355 14.757 44.978 1.00 40.79 ? 85 VAL A CA 1 +ATOM 654 C C . VAL A 1 85 ? 20.190 13.820 44.152 1.00 38.38 ? 85 VAL A C 1 +ATOM 655 O O . VAL A 1 85 ? 19.822 12.684 43.942 1.00 46.74 ? 85 VAL A O 1 +ATOM 656 C CB . VAL A 1 85 ? 18.442 15.612 44.087 1.00 40.88 ? 85 VAL A CB 1 +ATOM 657 C CG1 . VAL A 1 85 ? 17.568 14.722 43.204 1.00 37.11 ? 85 VAL A CG1 1 +ATOM 658 C CG2 . VAL A 1 85 ? 17.523 16.439 44.970 1.00 37.79 ? 85 VAL A CG2 1 +ATOM 659 N N . ALA A 1 86 ? 21.355 14.275 43.724 1.00 39.48 ? 86 ALA A N 1 +ATOM 660 C CA . ALA A 1 86 ? 22.197 13.422 42.928 1.00 35.37 ? 86 ALA A CA 1 +ATOM 661 C C . ALA A 1 86 ? 22.590 12.288 43.824 1.00 39.58 ? 86 ALA A C 1 +ATOM 662 O O . ALA A 1 86 ? 22.623 11.147 43.397 1.00 47.45 ? 86 ALA A O 1 +ATOM 663 C CB . ALA A 1 86 ? 23.434 14.161 42.440 1.00 36.03 ? 86 ALA A CB 1 +ATOM 664 N N . GLN A 1 87 ? 22.833 12.569 45.098 1.00 40.80 ? 87 GLN A N 1 +ATOM 665 C CA . GLN A 1 87 ? 23.210 11.482 46.003 1.00 41.10 ? 87 GLN A CA 1 +ATOM 666 C C . GLN A 1 87 ? 22.056 10.468 46.099 1.00 47.79 ? 87 GLN A C 1 +ATOM 667 O O . GLN A 1 87 ? 22.278 9.269 46.349 1.00 51.17 ? 87 GLN A O 1 +ATOM 668 C CB . GLN A 1 87 ? 23.533 12.014 47.398 1.00 36.85 ? 87 GLN A CB 1 +ATOM 669 C CG . GLN A 1 87 ? 24.735 12.934 47.439 1.00 39.04 ? 87 GLN A CG 1 +ATOM 670 C CD . GLN A 1 87 ? 24.908 13.474 48.819 1.00 38.31 ? 87 GLN A CD 1 +ATOM 671 O OE1 . GLN A 1 87 ? 24.368 12.887 49.766 1.00 39.43 ? 87 GLN A OE1 1 +ATOM 672 N NE2 . GLN A 1 87 ? 25.604 14.618 48.964 1.00 34.41 ? 87 GLN A NE2 1 +ATOM 673 N N . HIS A 1 88 ? 20.825 10.944 45.935 1.00 50.42 ? 88 HIS A N 1 +ATOM 674 C CA . HIS A 1 88 ? 19.657 10.063 46.030 1.00 51.36 ? 88 HIS A CA 1 +ATOM 675 C C . HIS A 1 88 ? 19.624 9.130 44.836 1.00 52.01 ? 88 HIS A C 1 +ATOM 676 O O . HIS A 1 88 ? 19.394 7.922 44.968 1.00 49.72 ? 88 HIS A O 1 +ATOM 677 C CB . HIS A 1 88 ? 18.405 10.916 46.060 1.00 58.72 ? 88 HIS A CB 1 +ATOM 678 C CG . HIS A 1 88 ? 17.133 10.160 45.802 1.00 68.15 ? 88 HIS A CG 1 +ATOM 679 N ND1 . HIS A 1 88 ? 16.431 9.514 46.799 1.00 73.34 ? 88 HIS A ND1 1 +ATOM 680 C CD2 . HIS A 1 88 ? 16.426 9.992 44.666 1.00 68.51 ? 88 HIS A CD2 1 +ATOM 681 C CE1 . HIS A 1 88 ? 15.342 8.982 46.281 1.00 72.12 ? 88 HIS A CE1 1 +ATOM 682 N NE2 . HIS A 1 88 ? 15.313 9.253 44.991 1.00 72.20 ? 88 HIS A NE2 1 +ATOM 683 N N . TYR A 1 89 ? 19.844 9.711 43.666 1.00 50.51 ? 89 TYR A N 1 +ATOM 684 C CA . TYR A 1 89 ? 19.847 8.949 42.427 1.00 51.12 ? 89 TYR A CA 1 +ATOM 685 C C . TYR A 1 89 ? 20.841 7.792 42.506 1.00 52.03 ? 89 TYR A C 1 +ATOM 686 O O . TYR A 1 89 ? 20.530 6.662 42.150 1.00 54.97 ? 89 TYR A O 1 +ATOM 687 C CB . TYR A 1 89 ? 20.247 9.852 41.265 1.00 49.02 ? 89 TYR A CB 1 +ATOM 688 C CG . TYR A 1 89 ? 19.302 10.995 40.960 1.00 43.60 ? 89 TYR A CG 1 +ATOM 689 C CD1 . TYR A 1 89 ? 17.957 10.943 41.292 1.00 45.10 ? 89 TYR A CD1 1 +ATOM 690 C CD2 . TYR A 1 89 ? 19.749 12.100 40.270 1.00 43.10 ? 89 TYR A CD2 1 +ATOM 691 C CE1 . TYR A 1 89 ? 17.094 11.972 40.928 1.00 44.29 ? 89 TYR A CE1 1 +ATOM 692 C CE2 . TYR A 1 89 ? 18.903 13.128 39.907 1.00 45.45 ? 89 TYR A CE2 1 +ATOM 693 C CZ . TYR A 1 89 ? 17.586 13.055 40.233 1.00 46.31 ? 89 TYR A CZ 1 +ATOM 694 O OH . TYR A 1 89 ? 16.776 14.085 39.860 1.00 44.06 ? 89 TYR A OH 1 +ATOM 695 N N . LEU A 1 90 ? 22.060 8.078 42.946 1.00 52.50 ? 90 LEU A N 1 +ATOM 696 C CA . LEU A 1 90 ? 23.066 7.033 43.051 1.00 46.71 ? 90 LEU A CA 1 +ATOM 697 C C . LEU A 1 90 ? 22.651 5.999 44.118 1.00 46.46 ? 90 LEU A C 1 +ATOM 698 O O . LEU A 1 90 ? 22.757 4.805 43.893 1.00 50.50 ? 90 LEU A O 1 +ATOM 699 C CB . LEU A 1 90 ? 24.423 7.662 43.357 1.00 39.33 ? 90 LEU A CB 1 +ATOM 700 C CG . LEU A 1 90 ? 24.943 8.702 42.356 1.00 34.56 ? 90 LEU A CG 1 +ATOM 701 C CD1 . LEU A 1 90 ? 26.032 9.523 42.993 1.00 34.72 ? 90 LEU A CD1 1 +ATOM 702 C CD2 . LEU A 1 90 ? 25.535 8.040 41.148 1.00 33.84 ? 90 LEU A CD2 1 +ATOM 703 N N . ALA A 1 91 ? 22.090 6.433 45.237 1.00 44.39 ? 91 ALA A N 1 +ATOM 704 C CA . ALA A 1 91 ? 21.691 5.480 46.249 1.00 44.46 ? 91 ALA A CA 1 +ATOM 705 C C . ALA A 1 91 ? 20.639 4.523 45.722 1.00 55.64 ? 91 ALA A C 1 +ATOM 706 O O . ALA A 1 91 ? 20.505 3.399 46.191 1.00 66.10 ? 91 ALA A O 1 +ATOM 707 C CB . ALA A 1 91 ? 21.151 6.206 47.447 1.00 41.80 ? 91 ALA A CB 1 +ATOM 708 N N . LYS A 1 92 ? 19.824 5.013 44.794 1.00 58.32 ? 92 LYS A N 1 +ATOM 709 C CA . LYS A 1 92 ? 18.749 4.217 44.196 1.00 58.66 ? 92 LYS A CA 1 +ATOM 710 C C . LYS A 1 92 ? 19.411 3.299 43.162 1.00 58.34 ? 92 LYS A C 1 +ATOM 711 O O . LYS A 1 92 ? 19.137 2.095 43.104 1.00 62.35 ? 92 LYS A O 1 +ATOM 712 C CB . LYS A 1 92 ? 17.720 5.154 43.514 1.00 60.82 ? 92 LYS A CB 1 +ATOM 713 C CG . LYS A 1 92 ? 16.234 4.998 43.920 1.00 70.52 ? 92 LYS A CG 1 +ATOM 714 C CD . LYS A 1 92 ? 15.937 5.345 45.426 1.00 80.23 ? 92 LYS A CD 1 +ATOM 715 C CE . LYS A 1 92 ? 14.389 5.334 45.784 1.00 81.75 ? 92 LYS A CE 1 +ATOM 716 N NZ . LYS A 1 92 ? 14.004 5.621 47.229 1.00 78.79 ? 92 LYS A NZ 1 +ATOM 717 N N . GLU A 1 93 ? 20.326 3.867 42.379 1.00 56.42 ? 93 GLU A N 1 +ATOM 718 C CA . GLU A 1 93 ? 21.041 3.109 41.364 1.00 57.77 ? 93 GLU A CA 1 +ATOM 719 C C . GLU A 1 93 ? 21.955 2.074 42.049 1.00 59.36 ? 93 GLU A C 1 +ATOM 720 O O . GLU A 1 93 ? 22.651 1.323 41.377 1.00 63.50 ? 93 GLU A O 1 +ATOM 721 C CB . GLU A 1 93 ? 21.907 4.040 40.494 1.00 56.04 ? 93 GLU A CB 1 +ATOM 722 C CG . GLU A 1 93 ? 21.215 5.256 39.930 1.00 51.20 ? 93 GLU A CG 1 +ATOM 723 C CD . GLU A 1 93 ? 22.064 6.065 38.963 1.00 60.84 ? 93 GLU A CD 1 +ATOM 724 O OE1 . GLU A 1 93 ? 23.319 6.130 39.044 1.00 50.25 ? 93 GLU A OE1 1 +ATOM 725 O OE2 . GLU A 1 93 ? 21.436 6.664 38.074 1.00 74.17 ? 93 GLU A OE2 1 +ATOM 726 N N . GLY A 1 94 ? 21.992 2.093 43.390 1.00 59.76 ? 94 GLY A N 1 +ATOM 727 C CA . GLY A 1 94 ? 22.820 1.186 44.176 1.00 55.39 ? 94 GLY A CA 1 +ATOM 728 C C . GLY A 1 94 ? 24.334 1.354 44.078 1.00 58.41 ? 94 GLY A C 1 +ATOM 729 O O . GLY A 1 94 ? 25.087 0.400 44.335 1.00 62.75 ? 94 GLY A O 1 +ATOM 730 N N . ILE A 1 95 ? 24.786 2.557 43.706 1.00 58.90 ? 95 ILE A N 1 +ATOM 731 C CA . ILE A 1 95 ? 26.214 2.892 43.551 1.00 53.94 ? 95 ILE A CA 1 +ATOM 732 C C . ILE A 1 95 ? 26.859 3.449 44.828 1.00 53.97 ? 95 ILE A C 1 +ATOM 733 O O . ILE A 1 95 ? 26.217 4.160 45.581 1.00 55.23 ? 95 ILE A O 1 +ATOM 734 C CB . ILE A 1 95 ? 26.382 3.888 42.409 1.00 54.39 ? 95 ILE A CB 1 +ATOM 735 C CG1 . ILE A 1 95 ? 25.854 3.218 41.130 1.00 56.25 ? 95 ILE A CG1 1 +ATOM 736 C CG2 . ILE A 1 95 ? 27.840 4.411 42.318 1.00 45.23 ? 95 ILE A CG2 1 +ATOM 737 C CD1 . ILE A 1 95 ? 26.071 3.996 39.869 1.00 51.92 ? 95 ILE A CD1 1 +ATOM 738 N N . TYR A 1 96 ? 28.104 3.058 45.102 1.00 53.93 ? 96 TYR A N 1 +ATOM 739 C CA . TYR A 1 96 ? 28.827 3.484 46.301 1.00 49.20 ? 96 TYR A CA 1 +ATOM 740 C C . TYR A 1 96 ? 29.486 4.782 45.906 1.00 46.91 ? 96 TYR A C 1 +ATOM 741 O O . TYR A 1 96 ? 30.389 4.803 45.044 1.00 45.59 ? 96 TYR A O 1 +ATOM 742 C CB . TYR A 1 96 ? 29.905 2.448 46.677 1.00 53.25 ? 96 TYR A CB 1 +ATOM 743 C CG . TYR A 1 96 ? 30.596 2.638 48.030 1.00 50.42 ? 96 TYR A CG 1 +ATOM 744 C CD1 . TYR A 1 96 ? 31.652 3.533 48.179 1.00 43.08 ? 96 TYR A CD1 1 +ATOM 745 C CD2 . TYR A 1 96 ? 30.187 1.912 49.157 1.00 46.13 ? 96 TYR A CD2 1 +ATOM 746 C CE1 . TYR A 1 96 ? 32.278 3.703 49.391 1.00 45.30 ? 96 TYR A CE1 1 +ATOM 747 C CE2 . TYR A 1 96 ? 30.808 2.075 50.377 1.00 44.56 ? 96 TYR A CE2 1 +ATOM 748 C CZ . TYR A 1 96 ? 31.856 2.979 50.496 1.00 48.98 ? 96 TYR A CZ 1 +ATOM 749 O OH . TYR A 1 96 ? 32.470 3.184 51.735 1.00 49.65 ? 96 TYR A OH 1 +ATOM 750 N N . ALA A 1 97 ? 28.985 5.868 46.496 1.00 44.88 ? 97 ALA A N 1 +ATOM 751 C CA . ALA A 1 97 ? 29.496 7.198 46.192 1.00 40.85 ? 97 ALA A CA 1 +ATOM 752 C C . ALA A 1 97 ? 30.137 7.836 47.387 1.00 42.47 ? 97 ALA A C 1 +ATOM 753 O O . ALA A 1 97 ? 29.632 7.699 48.513 1.00 44.41 ? 97 ALA A O 1 +ATOM 754 C CB . ALA A 1 97 ? 28.384 8.084 45.711 1.00 38.80 ? 97 ALA A CB 1 +ATOM 755 N N . VAL A 1 98 ? 31.206 8.587 47.114 1.00 40.93 ? 98 VAL A N 1 +ATOM 756 C CA . VAL A 1 98 ? 31.979 9.282 48.129 1.00 39.09 ? 98 VAL A CA 1 +ATOM 757 C C . VAL A 1 98 ? 32.256 10.672 47.585 1.00 38.20 ? 98 VAL A C 1 +ATOM 758 O O . VAL A 1 98 ? 32.583 10.828 46.413 1.00 38.80 ? 98 VAL A O 1 +ATOM 759 C CB . VAL A 1 98 ? 33.347 8.559 48.361 1.00 39.75 ? 98 VAL A CB 1 +ATOM 760 C CG1 . VAL A 1 98 ? 34.215 9.344 49.303 1.00 34.50 ? 98 VAL A CG1 1 +ATOM 761 C CG2 . VAL A 1 98 ? 33.117 7.178 48.973 1.00 37.21 ? 98 VAL A CG2 1 +ATOM 762 N N . ARG A 1 99 ? 32.116 11.683 48.430 1.00 39.55 ? 99 ARG A N 1 +ATOM 763 C CA . ARG A 1 99 ? 32.372 13.042 47.991 1.00 42.17 ? 99 ARG A CA 1 +ATOM 764 C C . ARG A 1 99 ? 33.484 13.668 48.797 1.00 49.26 ? 99 ARG A C 1 +ATOM 765 O O . ARG A 1 99 ? 33.756 13.253 49.931 1.00 50.26 ? 99 ARG A O 1 +ATOM 766 C CB . ARG A 1 99 ? 31.150 13.910 48.176 1.00 41.61 ? 99 ARG A CB 1 +ATOM 767 C CG . ARG A 1 99 ? 30.924 14.233 49.614 1.00 39.24 ? 99 ARG A CG 1 +ATOM 768 C CD . ARG A 1 99 ? 29.768 15.198 49.794 1.00 42.89 ? 99 ARG A CD 1 +ATOM 769 N NE . ARG A 1 99 ? 29.377 15.231 51.185 1.00 44.90 ? 99 ARG A NE 1 +ATOM 770 C CZ . ARG A 1 99 ? 28.284 15.833 51.632 1.00 51.79 ? 99 ARG A CZ 1 +ATOM 771 N NH1 . ARG A 1 99 ? 27.464 16.473 50.779 1.00 51.57 ? 99 ARG A NH1 1 +ATOM 772 N NH2 . ARG A 1 99 ? 27.987 15.726 52.912 1.00 47.12 ? 99 ARG A NH2 1 +ATOM 773 N N . ARG A 1 100 ? 34.081 14.704 48.203 1.00 49.04 ? 100 ARG A N 1 +ATOM 774 C CA . ARG A 1 100 ? 35.160 15.476 48.787 1.00 49.27 ? 100 ARG A CA 1 +ATOM 775 C C . ARG A 1 100 ? 36.427 14.690 49.086 1.00 53.33 ? 100 ARG A C 1 +ATOM 776 O O . ARG A 1 100 ? 37.140 14.973 50.075 1.00 53.45 ? 100 ARG A O 1 +ATOM 777 C CB . ARG A 1 100 ? 34.655 16.168 50.032 1.00 48.37 ? 100 ARG A CB 1 +ATOM 778 C CG . ARG A 1 100 ? 33.460 17.064 49.767 1.00 54.47 ? 100 ARG A CG 1 +ATOM 779 C CD . ARG A 1 100 ? 32.992 17.647 51.085 1.00 66.86 ? 100 ARG A CD 1 +ATOM 780 N NE . ARG A 1 100 ? 31.705 18.351 51.019 1.00 69.65 ? 100 ARG A NE 1 +ATOM 781 C CZ . ARG A 1 100 ? 30.819 18.332 52.007 1.00 65.11 ? 100 ARG A CZ 1 +ATOM 782 N NH1 . ARG A 1 100 ? 31.077 17.653 53.132 1.00 70.31 ? 100 ARG A NH1 1 +ATOM 783 N NH2 . ARG A 1 100 ? 29.672 18.980 51.871 1.00 68.79 ? 100 ARG A NH2 1 +ATOM 784 N N . VAL A 1 101 ? 36.710 13.703 48.239 1.00 54.06 ? 101 VAL A N 1 +ATOM 785 C CA . VAL A 1 101 ? 37.900 12.870 48.403 1.00 51.44 ? 101 VAL A CA 1 +ATOM 786 C C . VAL A 1 101 ? 39.107 13.770 48.081 1.00 54.98 ? 101 VAL A C 1 +ATOM 787 O O . VAL A 1 101 ? 39.092 14.442 47.052 1.00 51.96 ? 101 VAL A O 1 +ATOM 788 C CB . VAL A 1 101 ? 37.842 11.704 47.408 1.00 43.39 ? 101 VAL A CB 1 +ATOM 789 C CG1 . VAL A 1 101 ? 39.089 10.887 47.482 1.00 42.27 ? 101 VAL A CG1 1 +ATOM 790 C CG2 . VAL A 1 101 ? 36.660 10.836 47.721 1.00 35.98 ? 101 VAL A CG2 1 +ATOM 791 N N . LYS A 1 102 ? 40.122 13.821 48.952 1.00 57.08 ? 102 LYS A N 1 +ATOM 792 C CA . LYS A 1 102 ? 41.309 14.664 48.718 1.00 55.03 ? 102 LYS A CA 1 +ATOM 793 C C . LYS A 1 102 ? 41.978 14.417 47.371 1.00 56.62 ? 102 LYS A C 1 +ATOM 794 O O . LYS A 1 102 ? 42.103 13.274 46.933 1.00 52.86 ? 102 LYS A O 1 +ATOM 795 C CB . LYS A 1 102 ? 42.361 14.426 49.784 1.00 53.87 ? 102 LYS A CB 1 +ATOM 796 C CG . LYS A 1 102 ? 41.966 14.730 51.195 1.00 62.78 ? 102 LYS A CG 1 +ATOM 797 C CD . LYS A 1 102 ? 43.178 14.431 52.074 1.00 67.70 ? 102 LYS A CD 1 +ATOM 798 C CE . LYS A 1 102 ? 42.896 14.636 53.541 1.00 68.08 ? 102 LYS A CE 1 +ATOM 799 N NZ . LYS A 1 102 ? 44.160 14.346 54.298 1.00 75.83 ? 102 LYS A NZ 1 +ATOM 800 N N . LYS A 1 103 ? 42.513 15.476 46.783 1.00 58.69 ? 103 LYS A N 1 +ATOM 801 C CA . LYS A 1 103 ? 43.168 15.365 45.489 1.00 63.96 ? 103 LYS A CA 1 +ATOM 802 C C . LYS A 1 103 ? 44.289 14.328 45.469 1.00 65.70 ? 103 LYS A C 1 +ATOM 803 O O . LYS A 1 103 ? 44.468 13.590 44.499 1.00 67.94 ? 103 LYS A O 1 +ATOM 804 C CB . LYS A 1 103 ? 43.718 16.720 45.066 1.00 66.83 ? 103 LYS A CB 1 +ATOM 805 C CG . LYS A 1 103 ? 44.258 16.761 43.629 1.00 80.16 ? 103 LYS A CG 1 +ATOM 806 C CD . LYS A 1 103 ? 45.045 18.062 43.403 1.00 85.46 ? 103 LYS A CD 1 +ATOM 807 C CE . LYS A 1 103 ? 45.735 18.090 42.035 1.00 88.41 ? 103 LYS A CE 1 +ATOM 808 N NZ . LYS A 1 103 ? 46.636 19.291 41.967 1.00 86.99 ? 103 LYS A NZ 1 +ATOM 809 N N . SER A 1 104 ? 45.040 14.269 46.562 1.00 65.57 ? 104 SER A N 1 +ATOM 810 C CA . SER A 1 104 ? 46.139 13.331 46.681 1.00 62.48 ? 104 SER A CA 1 +ATOM 811 C C . SER A 1 104 ? 45.559 11.904 46.616 1.00 64.46 ? 104 SER A C 1 +ATOM 812 O O . SER A 1 104 ? 46.068 11.060 45.871 1.00 67.91 ? 104 SER A O 1 +ATOM 813 C CB . SER A 1 104 ? 46.883 13.569 47.991 1.00 57.89 ? 104 SER A CB 1 +ATOM 814 O OG . SER A 1 104 ? 46.105 13.103 49.071 1.00 67.04 ? 104 SER A OG 1 +ATOM 815 N N . ASP A 1 105 ? 44.469 11.649 47.339 1.00 59.36 ? 105 ASP A N 1 +ATOM 816 C CA . ASP A 1 105 ? 43.838 10.343 47.321 1.00 51.12 ? 105 ASP A CA 1 +ATOM 817 C C . ASP A 1 105 ? 43.317 10.002 45.955 1.00 55.90 ? 105 ASP A C 1 +ATOM 818 O O . ASP A 1 105 ? 43.246 8.832 45.594 1.00 57.87 ? 105 ASP A O 1 +ATOM 819 C CB . ASP A 1 105 ? 42.655 10.335 48.259 1.00 53.57 ? 105 ASP A CB 1 +ATOM 820 C CG . ASP A 1 105 ? 43.055 10.170 49.710 1.00 53.05 ? 105 ASP A CG 1 +ATOM 821 O OD1 . ASP A 1 105 ? 44.180 9.690 49.974 1.00 64.68 ? 105 ASP A OD1 1 +ATOM 822 O OD2 . ASP A 1 105 ? 42.231 10.486 50.599 1.00 60.03 ? 105 ASP A OD2 1 +ATOM 823 N N . MET A 1 106 ? 42.868 11.021 45.224 1.00 57.54 ? 106 MET A N 1 +ATOM 824 C CA . MET A 1 106 ? 42.300 10.799 43.903 1.00 55.46 ? 106 MET A CA 1 +ATOM 825 C C . MET A 1 106 ? 43.394 10.298 43.006 1.00 58.13 ? 106 MET A C 1 +ATOM 826 O O . MET A 1 106 ? 43.185 9.375 42.213 1.00 61.87 ? 106 MET A O 1 +ATOM 827 C CB . MET A 1 106 ? 41.705 12.091 43.314 1.00 56.07 ? 106 MET A CB 1 +ATOM 828 C CG . MET A 1 106 ? 40.469 12.614 44.020 1.00 52.70 ? 106 MET A CG 1 +ATOM 829 S SD . MET A 1 106 ? 39.086 11.510 43.731 1.00 51.99 ? 106 MET A SD 1 +ATOM 830 C CE . MET A 1 106 ? 38.795 11.893 42.041 1.00 44.88 ? 106 MET A CE 1 +ATOM 831 N N . GLU A 1 107 ? 44.580 10.890 43.144 1.00 61.86 ? 107 GLU A N 1 +ATOM 832 C CA . GLU A 1 107 ? 45.709 10.486 42.300 1.00 66.76 ? 107 GLU A CA 1 +ATOM 833 C C . GLU A 1 107 ? 46.278 9.149 42.761 1.00 64.90 ? 107 GLU A C 1 +ATOM 834 O O . GLU A 1 107 ? 46.471 8.224 41.958 1.00 68.78 ? 107 GLU A O 1 +ATOM 835 C CB . GLU A 1 107 ? 46.740 11.609 42.207 1.00 63.62 ? 107 GLU A CB 1 +ATOM 836 C CG . GLU A 1 107 ? 46.188 12.739 41.318 1.00 74.10 ? 107 GLU A CG 1 +ATOM 837 C CD . GLU A 1 107 ? 46.799 14.114 41.568 1.00 89.04 ? 107 GLU A CD 1 +ATOM 838 O OE1 . GLU A 1 107 ? 47.209 14.414 42.725 1.00 94.93 ? 107 GLU A OE1 1 +ATOM 839 O OE2 . GLU A 1 107 ? 46.843 14.909 40.594 1.00 94.40 ? 107 GLU A OE2 1 +ATOM 840 N N . LYS A 1 108 ? 46.366 8.993 44.072 1.00 59.78 ? 108 LYS A N 1 +ATOM 841 C CA . LYS A 1 108 ? 46.846 7.767 44.674 1.00 54.89 ? 108 LYS A CA 1 +ATOM 842 C C . LYS A 1 108 ? 45.960 6.614 44.210 1.00 53.09 ? 108 LYS A C 1 +ATOM 843 O O . LYS A 1 108 ? 46.445 5.554 43.847 1.00 57.45 ? 108 LYS A O 1 +ATOM 844 C CB . LYS A 1 108 ? 46.775 7.956 46.180 1.00 57.15 ? 108 LYS A CB 1 +ATOM 845 C CG . LYS A 1 108 ? 47.202 6.805 47.062 1.00 60.14 ? 108 LYS A CG 1 +ATOM 846 C CD . LYS A 1 108 ? 47.603 7.356 48.460 1.00 68.03 ? 108 LYS A CD 1 +ATOM 847 C CE . LYS A 1 108 ? 48.536 8.587 48.286 1.00 77.38 ? 108 LYS A CE 1 +ATOM 848 N NZ . LYS A 1 108 ? 49.329 9.023 49.493 1.00 67.11 ? 108 LYS A NZ 1 +ATOM 849 N N . LEU A 1 109 ? 44.657 6.852 44.145 1.00 51.91 ? 109 LEU A N 1 +ATOM 850 C CA . LEU A 1 109 ? 43.728 5.817 43.715 1.00 52.76 ? 109 LEU A CA 1 +ATOM 851 C C . LEU A 1 109 ? 43.757 5.613 42.210 1.00 58.50 ? 109 LEU A C 1 +ATOM 852 O O . LEU A 1 109 ? 43.422 4.528 41.686 1.00 57.28 ? 109 LEU A O 1 +ATOM 853 C CB . LEU A 1 109 ? 42.327 6.212 44.095 1.00 52.39 ? 109 LEU A CB 1 +ATOM 854 C CG . LEU A 1 109 ? 41.865 5.945 45.500 1.00 55.29 ? 109 LEU A CG 1 +ATOM 855 C CD1 . LEU A 1 109 ? 40.777 6.946 45.836 1.00 63.25 ? 109 LEU A CD1 1 +ATOM 856 C CD2 . LEU A 1 109 ? 41.367 4.513 45.606 1.00 53.41 ? 109 LEU A CD2 1 +ATOM 857 N N . ALA A 1 110 ? 44.075 6.690 41.500 1.00 64.81 ? 110 ALA A N 1 +ATOM 858 C CA . ALA A 1 110 ? 44.132 6.621 40.050 1.00 71.62 ? 110 ALA A CA 1 +ATOM 859 C C . ALA A 1 110 ? 45.187 5.591 39.647 1.00 76.74 ? 110 ALA A C 1 +ATOM 860 O O . ALA A 1 110 ? 44.876 4.638 38.921 1.00 78.73 ? 110 ALA A O 1 +ATOM 861 C CB . ALA A 1 110 ? 44.455 7.983 39.472 1.00 67.50 ? 110 ALA A CB 1 +ATOM 862 N N . LYS A 1 111 ? 46.415 5.769 40.160 1.00 75.93 ? 111 LYS A N 1 +ATOM 863 C CA . LYS A 1 111 ? 47.521 4.859 39.872 1.00 72.89 ? 111 LYS A CA 1 +ATOM 864 C C . LYS A 1 111 ? 47.125 3.460 40.349 1.00 70.99 ? 111 LYS A C 1 +ATOM 865 O O . LYS A 1 111 ? 46.958 2.559 39.555 1.00 70.43 ? 111 LYS A O 1 +ATOM 866 C CB . LYS A 1 111 ? 48.843 5.336 40.529 1.00 72.23 ? 111 LYS A CB 1 +ATOM 867 C CG . LYS A 1 111 ? 50.072 4.468 40.211 0.00 69.44 ? 111 LYS A CG 1 +ATOM 868 C CD . LYS A 1 111 ? 50.444 4.500 38.728 0.00 67.78 ? 111 LYS A CD 1 +ATOM 869 C CE . LYS A 1 111 ? 50.892 5.886 38.287 0.00 66.68 ? 111 LYS A CE 1 +ATOM 870 N NZ . LYS A 1 111 ? 51.256 5.922 36.844 0.00 65.87 ? 111 LYS A NZ 1 +ATOM 871 N N . ALA A 1 112 ? 46.834 3.311 41.631 1.00 68.45 ? 112 ALA A N 1 +ATOM 872 C CA . ALA A 1 112 ? 46.466 2.013 42.174 1.00 63.11 ? 112 ALA A CA 1 +ATOM 873 C C . ALA A 1 112 ? 45.376 1.222 41.470 1.00 66.98 ? 112 ALA A C 1 +ATOM 874 O O . ALA A 1 112 ? 45.523 0.017 41.294 1.00 72.57 ? 112 ALA A O 1 +ATOM 875 C CB . ALA A 1 112 ? 46.126 2.147 43.631 1.00 57.10 ? 112 ALA A CB 1 +ATOM 876 N N . THR A 1 113 ? 44.292 1.860 41.043 1.00 69.09 ? 113 THR A N 1 +ATOM 877 C CA . THR A 1 113 ? 43.221 1.070 40.427 1.00 68.82 ? 113 THR A CA 1 +ATOM 878 C C . THR A 1 113 ? 43.186 1.144 38.910 1.00 70.90 ? 113 THR A C 1 +ATOM 879 O O . THR A 1 113 ? 42.393 0.425 38.237 1.00 66.93 ? 113 THR A O 1 +ATOM 880 C CB . THR A 1 113 ? 41.864 1.480 40.956 1.00 71.13 ? 113 THR A CB 1 +ATOM 881 O OG1 . THR A 1 113 ? 41.562 2.788 40.460 1.00 74.03 ? 113 THR A OG1 1 +ATOM 882 C CG2 . THR A 1 113 ? 41.875 1.508 42.484 1.00 67.23 ? 113 THR A CG2 1 +ATOM 883 N N . GLY A 1 114 ? 43.999 2.064 38.392 1.00 70.68 ? 114 GLY A N 1 +ATOM 884 C CA . GLY A 1 114 ? 44.116 2.247 36.956 1.00 72.43 ? 114 GLY A CA 1 +ATOM 885 C C . GLY A 1 114 ? 43.056 3.086 36.283 1.00 77.57 ? 114 GLY A C 1 +ATOM 886 O O . GLY A 1 114 ? 42.870 3.021 35.068 1.00 80.80 ? 114 GLY A O 1 +ATOM 887 N N . ALA A 1 115 ? 42.338 3.877 37.057 1.00 76.33 ? 115 ALA A N 1 +ATOM 888 C CA . ALA A 1 115 ? 41.324 4.704 36.459 1.00 71.96 ? 115 ALA A CA 1 +ATOM 889 C C . ALA A 1 115 ? 41.942 6.037 36.024 1.00 72.03 ? 115 ALA A C 1 +ATOM 890 O O . ALA A 1 115 ? 43.108 6.346 36.370 1.00 65.38 ? 115 ALA A O 1 +ATOM 891 C CB . ALA A 1 115 ? 40.209 4.908 37.439 1.00 71.25 ? 115 ALA A CB 1 +ATOM 892 N N . LYS A 1 116 ? 41.200 6.747 35.161 1.00 70.65 ? 116 LYS A N 1 +ATOM 893 C CA . LYS A 1 116 ? 41.587 8.075 34.680 1.00 70.22 ? 116 LYS A CA 1 +ATOM 894 C C . LYS A 1 116 ? 40.605 9.063 35.317 1.00 67.83 ? 116 LYS A C 1 +ATOM 895 O O . LYS A 1 116 ? 39.377 8.910 35.182 1.00 66.07 ? 116 LYS A O 1 +ATOM 896 C CB . LYS A 1 116 ? 41.510 8.167 33.148 1.00 73.47 ? 116 LYS A CB 1 +ATOM 897 C CG . LYS A 1 116 ? 42.458 7.232 32.403 0.00 69.56 ? 116 LYS A CG 1 +ATOM 898 C CD . LYS A 1 116 ? 43.924 7.555 32.670 0.00 68.05 ? 116 LYS A CD 1 +ATOM 899 C CE . LYS A 1 116 ? 44.305 8.931 32.144 0.00 66.70 ? 116 LYS A CE 1 +ATOM 900 N NZ . LYS A 1 116 ? 45.730 9.258 32.424 0.00 65.93 ? 116 LYS A NZ 1 +ATOM 901 N N . ILE A 1 117 ? 41.151 10.008 36.079 1.00 63.67 ? 117 ILE A N 1 +ATOM 902 C CA . ILE A 1 117 ? 40.349 11.018 36.757 1.00 65.01 ? 117 ILE A CA 1 +ATOM 903 C C . ILE A 1 117 ? 39.778 11.958 35.695 1.00 69.05 ? 117 ILE A C 1 +ATOM 904 O O . ILE A 1 117 ? 40.536 12.727 35.094 1.00 68.87 ? 117 ILE A O 1 +ATOM 905 C CB . ILE A 1 117 ? 41.223 11.889 37.687 1.00 62.29 ? 117 ILE A CB 1 +ATOM 906 C CG1 . ILE A 1 117 ? 41.921 11.060 38.741 1.00 54.60 ? 117 ILE A CG1 1 +ATOM 907 C CG2 . ILE A 1 117 ? 40.383 12.906 38.438 1.00 65.91 ? 117 ILE A CG2 1 +ATOM 908 C CD1 . ILE A 1 117 ? 42.774 11.944 39.617 1.00 55.04 ? 117 ILE A CD1 1 +ATOM 909 N N . VAL A 1 118 ? 38.470 11.898 35.445 1.00 69.68 ? 118 VAL A N 1 +ATOM 910 C CA . VAL A 1 118 ? 37.849 12.792 34.464 1.00 66.28 ? 118 VAL A CA 1 +ATOM 911 C C . VAL A 1 118 ? 37.311 14.065 35.135 1.00 66.61 ? 118 VAL A C 1 +ATOM 912 O O . VAL A 1 118 ? 37.393 14.229 36.339 1.00 68.78 ? 118 VAL A O 1 +ATOM 913 C CB . VAL A 1 118 ? 36.699 12.087 33.729 1.00 60.55 ? 118 VAL A CB 1 +ATOM 914 C CG1 . VAL A 1 118 ? 37.112 10.687 33.312 1.00 62.32 ? 118 VAL A CG1 1 +ATOM 915 C CG2 . VAL A 1 118 ? 35.505 11.992 34.588 1.00 60.94 ? 118 VAL A CG2 1 +ATOM 916 N N . THR A 1 119 ? 36.872 15.021 34.341 1.00 65.91 ? 119 THR A N 1 +ATOM 917 C CA . THR A 1 119 ? 36.278 16.219 34.893 1.00 68.67 ? 119 THR A CA 1 +ATOM 918 C C . THR A 1 119 ? 34.952 16.247 34.154 1.00 76.26 ? 119 THR A C 1 +ATOM 919 O O . THR A 1 119 ? 33.903 16.009 34.747 1.00 76.85 ? 119 THR A O 1 +ATOM 920 C CB . THR A 1 119 ? 37.079 17.495 34.625 1.00 66.25 ? 119 THR A CB 1 +ATOM 921 O OG1 . THR A 1 119 ? 38.345 17.179 34.065 1.00 61.73 ? 119 THR A OG1 1 +ATOM 922 C CG2 . THR A 1 119 ? 37.352 18.196 35.921 1.00 73.18 ? 119 THR A CG2 1 +ATOM 923 N N . ASP A 1 120 ? 35.021 16.396 32.832 1.00 88.40 ? 120 ASP A N 1 +ATOM 924 C CA . ASP A 1 120 ? 33.826 16.415 31.959 1.00 94.40 ? 120 ASP A CA 1 +ATOM 925 C C . ASP A 1 120 ? 33.212 14.988 31.849 1.00 98.51 ? 120 ASP A C 1 +ATOM 926 O O . ASP A 1 120 ? 33.747 14.114 31.150 1.00 99.12 ? 120 ASP A O 1 +ATOM 927 C CB . ASP A 1 120 ? 34.161 16.983 30.550 1.00 88.97 ? 120 ASP A CB 1 +ATOM 928 C CG . ASP A 1 120 ? 34.679 18.432 30.605 0.00 87.11 ? 120 ASP A CG 1 +ATOM 929 O OD1 . ASP A 1 120 ? 35.909 18.619 30.748 0.00 85.09 ? 120 ASP A OD1 1 +ATOM 930 O OD2 . ASP A 1 120 ? 33.859 19.373 30.482 0.00 85.09 ? 120 ASP A OD2 1 +ATOM 931 N N . LEU A 1 121 ? 32.096 14.810 32.599 1.00 97.13 ? 121 LEU A N 1 +ATOM 932 C CA . LEU A 1 121 ? 31.285 13.561 32.704 1.00 93.69 ? 121 LEU A CA 1 +ATOM 933 C C . LEU A 1 121 ? 30.747 13.007 31.396 1.00 97.48 ? 121 LEU A C 1 +ATOM 934 O O . LEU A 1 121 ? 29.704 12.369 31.365 1.00 99.98 ? 121 LEU A O 1 +ATOM 935 C CB . LEU A 1 121 ? 30.032 13.810 33.542 1.00 81.78 ? 121 LEU A CB 1 +ATOM 936 C CG . LEU A 1 121 ? 30.099 13.964 35.025 1.00 78.41 ? 121 LEU A CG 1 +ATOM 937 C CD1 . LEU A 1 121 ? 29.240 12.867 35.701 1.00 73.52 ? 121 LEU A CD1 1 +ATOM 938 C CD2 . LEU A 1 121 ? 31.565 13.898 35.426 1.00 80.09 ? 121 LEU A CD2 1 +ATOM 939 N N . ASP A 1 122 ? 31.433 13.250 30.295 1.00 99.63 ? 122 ASP A N 1 +ATOM 940 C CA . ASP A 1 122 ? 30.949 12.769 29.017 1.00 100.00 ? 122 ASP A CA 1 +ATOM 941 C C . ASP A 1 122 ? 32.085 11.939 28.478 1.00 99.96 ? 122 ASP A C 1 +ATOM 942 O O . ASP A 1 122 ? 31.924 11.116 27.589 1.00 100.00 ? 122 ASP A O 1 +ATOM 943 C CB . ASP A 1 122 ? 30.637 13.975 28.138 1.00 92.30 ? 122 ASP A CB 1 +ATOM 944 C CG . ASP A 1 122 ? 31.557 15.137 28.449 0.00 93.52 ? 122 ASP A CG 1 +ATOM 945 O OD1 . ASP A 1 122 ? 32.655 15.197 27.855 0.00 92.21 ? 122 ASP A OD1 1 +ATOM 946 O OD2 . ASP A 1 122 ? 31.193 15.960 29.319 0.00 92.21 ? 122 ASP A OD2 1 +ATOM 947 N N . ASP A 1 123 ? 33.248 12.213 29.081 1.00 99.97 ? 123 ASP A N 1 +ATOM 948 C CA . ASP A 1 123 ? 34.477 11.518 28.795 1.00 98.10 ? 123 ASP A CA 1 +ATOM 949 C C . ASP A 1 123 ? 34.515 10.262 29.721 1.00 95.13 ? 123 ASP A C 1 +ATOM 950 O O . ASP A 1 123 ? 35.426 9.444 29.658 1.00 99.05 ? 123 ASP A O 1 +ATOM 951 C CB . ASP A 1 123 ? 35.650 12.501 28.990 1.00 93.71 ? 123 ASP A CB 1 +ATOM 952 C CG . ASP A 1 123 ? 35.626 13.637 27.952 0.00 92.89 ? 123 ASP A CG 1 +ATOM 953 O OD1 . ASP A 1 123 ? 35.474 13.340 26.744 0.00 91.60 ? 123 ASP A OD1 1 +ATOM 954 O OD2 . ASP A 1 123 ? 35.758 14.819 28.349 0.00 91.60 ? 123 ASP A OD2 1 +ATOM 955 N N . LEU A 1 124 ? 33.417 10.075 30.472 1.00 86.70 ? 124 LEU A N 1 +ATOM 956 C CA . LEU A 1 124 ? 33.258 8.937 31.378 1.00 80.62 ? 124 LEU A CA 1 +ATOM 957 C C . LEU A 1 124 ? 33.022 7.616 30.656 1.00 83.79 ? 124 LEU A C 1 +ATOM 958 O O . LEU A 1 124 ? 32.007 6.946 30.881 1.00 82.96 ? 124 LEU A O 1 +ATOM 959 C CB . LEU A 1 124 ? 32.092 9.182 32.337 1.00 73.89 ? 124 LEU A CB 1 +ATOM 960 C CG . LEU A 1 124 ? 32.419 9.080 33.839 1.00 67.70 ? 124 LEU A CG 1 +ATOM 961 C CD1 . LEU A 1 124 ? 31.438 8.186 34.568 1.00 53.49 ? 124 LEU A CD1 1 +ATOM 962 C CD2 . LEU A 1 124 ? 33.832 8.602 34.035 1.00 61.67 ? 124 LEU A CD2 1 +ATOM 963 N N . THR A 1 125 ? 33.971 7.238 29.799 1.00 87.66 ? 125 THR A N 1 +ATOM 964 C CA . THR A 1 125 ? 33.926 5.991 29.011 1.00 88.59 ? 125 THR A CA 1 +ATOM 965 C C . THR A 1 125 ? 34.229 4.830 29.939 1.00 86.60 ? 125 THR A C 1 +ATOM 966 O O . THR A 1 125 ? 34.886 5.021 30.951 1.00 88.83 ? 125 THR A O 1 +ATOM 967 C CB . THR A 1 125 ? 34.980 5.996 27.872 1.00 88.98 ? 125 THR A CB 1 +ATOM 968 O OG1 . THR A 1 125 ? 36.222 6.514 28.356 1.00 93.93 ? 125 THR A OG1 1 +ATOM 969 C CG2 . THR A 1 125 ? 34.525 6.856 26.711 1.00 94.00 ? 125 THR A CG2 1 +ATOM 970 N N . PRO A 1 126 ? 33.730 3.621 29.633 1.00 83.95 ? 126 PRO A N 1 +ATOM 971 C CA . PRO A 1 126 ? 34.065 2.550 30.585 1.00 83.61 ? 126 PRO A CA 1 +ATOM 972 C C . PRO A 1 126 ? 35.549 2.159 30.612 1.00 80.60 ? 126 PRO A C 1 +ATOM 973 O O . PRO A 1 126 ? 35.973 1.329 31.409 1.00 75.47 ? 126 PRO A O 1 +ATOM 974 C CB . PRO A 1 126 ? 33.078 1.418 30.212 1.00 73.30 ? 126 PRO A CB 1 +ATOM 975 C CG . PRO A 1 126 ? 32.777 1.658 28.806 1.00 76.57 ? 126 PRO A CG 1 +ATOM 976 C CD . PRO A 1 126 ? 32.735 3.169 28.659 1.00 81.19 ? 126 PRO A CD 1 +ATOM 977 N N . SER A 1 127 ? 36.352 2.840 29.796 1.00 81.17 ? 127 SER A N 1 +ATOM 978 C CA . SER A 1 127 ? 37.791 2.577 29.745 1.00 83.03 ? 127 SER A CA 1 +ATOM 979 C C . SER A 1 127 ? 38.560 3.362 30.824 1.00 82.10 ? 127 SER A C 1 +ATOM 980 O O . SER A 1 127 ? 39.641 2.936 31.271 1.00 83.96 ? 127 SER A O 1 +ATOM 981 C CB . SER A 1 127 ? 38.366 2.861 28.338 1.00 81.99 ? 127 SER A CB 1 +ATOM 982 O OG . SER A 1 127 ? 37.985 4.136 27.841 1.00 82.85 ? 127 SER A OG 1 +ATOM 983 N N . VAL A 1 128 ? 37.982 4.483 31.271 1.00 79.22 ? 128 VAL A N 1 +ATOM 984 C CA . VAL A 1 128 ? 38.619 5.326 32.291 1.00 71.63 ? 128 VAL A CA 1 +ATOM 985 C C . VAL A 1 128 ? 38.331 4.888 33.723 1.00 69.38 ? 128 VAL A C 1 +ATOM 986 O O . VAL A 1 128 ? 38.755 5.562 34.669 1.00 70.63 ? 128 VAL A O 1 +ATOM 987 C CB . VAL A 1 128 ? 38.253 6.827 32.145 1.00 71.16 ? 128 VAL A CB 1 +ATOM 988 C CG1 . VAL A 1 128 ? 38.748 7.365 30.835 1.00 65.30 ? 128 VAL A CG1 1 +ATOM 989 C CG2 . VAL A 1 128 ? 36.754 7.039 32.257 1.00 68.46 ? 128 VAL A CG2 1 +ATOM 990 N N . LEU A 1 129 ? 37.628 3.765 33.882 1.00 61.68 ? 129 LEU A N 1 +ATOM 991 C CA . LEU A 1 129 ? 37.302 3.247 35.212 1.00 64.55 ? 129 LEU A CA 1 +ATOM 992 C C . LEU A 1 129 ? 38.458 2.481 35.889 1.00 69.90 ? 129 LEU A C 1 +ATOM 993 O O . LEU A 1 129 ? 39.362 1.980 35.212 1.00 79.38 ? 129 LEU A O 1 +ATOM 994 C CB . LEU A 1 129 ? 36.089 2.336 35.141 1.00 52.30 ? 129 LEU A CB 1 +ATOM 995 C CG . LEU A 1 129 ? 34.839 2.928 34.522 1.00 51.25 ? 129 LEU A CG 1 +ATOM 996 C CD1 . LEU A 1 129 ? 33.646 2.055 34.926 1.00 44.17 ? 129 LEU A CD1 1 +ATOM 997 C CD2 . LEU A 1 129 ? 34.618 4.346 34.998 1.00 54.31 ? 129 LEU A CD2 1 +ATOM 998 N N . GLY A 1 130 ? 38.463 2.421 37.216 1.00 68.52 ? 130 GLY A N 1 +ATOM 999 C CA . GLY A 1 130 ? 39.516 1.681 37.887 1.00 64.18 ? 130 GLY A CA 1 +ATOM 1000 C C . GLY A 1 130 ? 38.942 0.352 38.359 1.00 64.23 ? 130 GLY A C 1 +ATOM 1001 O O . GLY A 1 130 ? 37.727 0.119 38.219 1.00 55.44 ? 130 GLY A O 1 +ATOM 1002 N N . GLU A 1 131 ? 39.793 -0.517 38.914 1.00 67.20 ? 131 GLU A N 1 +ATOM 1003 C CA . GLU A 1 131 ? 39.318 -1.811 39.425 1.00 69.68 ? 131 GLU A CA 1 +ATOM 1004 C C . GLU A 1 131 ? 39.883 -2.183 40.801 1.00 58.59 ? 131 GLU A C 1 +ATOM 1005 O O . GLU A 1 131 ? 40.988 -1.793 41.134 1.00 56.90 ? 131 GLU A O 1 +ATOM 1006 C CB . GLU A 1 131 ? 39.609 -2.922 38.417 1.00 83.60 ? 131 GLU A CB 1 +ATOM 1007 C CG . GLU A 1 131 ? 38.727 -2.894 37.164 1.00 93.84 ? 131 GLU A CG 1 +ATOM 1008 C CD . GLU A 1 131 ? 39.528 -2.729 35.888 1.00 98.80 ? 131 GLU A CD 1 +ATOM 1009 O OE1 . GLU A 1 131 ? 40.052 -1.613 35.647 1.00 96.03 ? 131 GLU A OE1 1 +ATOM 1010 O OE2 . GLU A 1 131 ? 39.637 -3.724 35.136 1.00 99.98 ? 131 GLU A OE2 1 +ATOM 1011 N N . ALA A 1 132 ? 39.115 -2.921 41.594 1.00 44.86 ? 132 ALA A N 1 +ATOM 1012 C CA . ALA A 1 132 ? 39.550 -3.307 42.917 1.00 48.50 ? 132 ALA A CA 1 +ATOM 1013 C C . ALA A 1 132 ? 38.699 -4.472 43.340 1.00 51.50 ? 132 ALA A C 1 +ATOM 1014 O O . ALA A 1 132 ? 37.561 -4.558 42.945 1.00 54.27 ? 132 ALA A O 1 +ATOM 1015 C CB . ALA A 1 132 ? 39.355 -2.173 43.867 1.00 45.99 ? 132 ALA A CB 1 +ATOM 1016 N N . GLU A 1 133 ? 39.242 -5.366 44.151 1.00 59.30 ? 133 GLU A N 1 +ATOM 1017 C CA . GLU A 1 133 ? 38.486 -6.531 44.576 1.00 66.42 ? 133 GLU A CA 1 +ATOM 1018 C C . GLU A 1 133 ? 37.269 -6.148 45.365 1.00 66.21 ? 133 GLU A C 1 +ATOM 1019 O O . GLU A 1 133 ? 36.176 -6.694 45.169 1.00 68.93 ? 133 GLU A O 1 +ATOM 1020 C CB . GLU A 1 133 ? 39.353 -7.475 45.397 1.00 76.90 ? 133 GLU A CB 1 +ATOM 1021 C CG . GLU A 1 133 ? 40.216 -8.457 44.527 1.00 92.09 ? 133 GLU A CG 1 +ATOM 1022 C CD . GLU A 1 133 ? 39.372 -9.616 43.907 1.00 99.98 ? 133 GLU A CD 1 +ATOM 1023 O OE1 . GLU A 1 133 ? 38.690 -10.317 44.620 1.00 99.98 ? 133 GLU A OE1 1 +ATOM 1024 O OE2 . GLU A 1 133 ? 39.458 -9.840 42.692 1.00 99.99 ? 133 GLU A OE2 1 +ATOM 1025 N N . THR A 1 134 ? 37.466 -5.264 46.325 1.00 67.46 ? 134 THR A N 1 +ATOM 1026 C CA . THR A 1 134 ? 36.340 -4.818 47.123 1.00 68.25 ? 134 THR A CA 1 +ATOM 1027 C C . THR A 1 134 ? 36.495 -3.332 47.492 1.00 68.01 ? 134 THR A C 1 +ATOM 1028 O O . THR A 1 134 ? 37.607 -2.787 47.442 1.00 69.72 ? 134 THR A O 1 +ATOM 1029 C CB . THR A 1 134 ? 36.206 -5.640 48.414 1.00 66.57 ? 134 THR A CB 1 +ATOM 1030 O OG1 . THR A 1 134 ? 37.118 -5.126 49.379 1.00 72.85 ? 134 THR A OG1 1 +ATOM 1031 C CG2 . THR A 1 134 ? 36.573 -7.085 48.186 1.00 70.85 ? 134 THR A CG2 1 +ATOM 1032 N N . VAL A 1 135 ? 35.365 -2.660 47.726 1.00 65.20 ? 135 VAL A N 1 +ATOM 1033 C CA . VAL A 1 135 ? 35.338 -1.262 48.183 1.00 55.29 ? 135 VAL A CA 1 +ATOM 1034 C C . VAL A 1 135 ? 34.336 -1.370 49.335 1.00 51.11 ? 135 VAL A C 1 +ATOM 1035 O O . VAL A 1 135 ? 33.248 -1.929 49.164 1.00 49.42 ? 135 VAL A O 1 +ATOM 1036 C CB . VAL A 1 135 ? 34.892 -0.282 47.088 1.00 50.29 ? 135 VAL A CB 1 +ATOM 1037 C CG1 . VAL A 1 135 ? 34.793 1.098 47.652 1.00 48.56 ? 135 VAL A CG1 1 +ATOM 1038 C CG2 . VAL A 1 135 ? 35.929 -0.237 45.985 1.00 43.86 ? 135 VAL A CG2 1 +ATOM 1039 N N . GLU A 1 136 ? 34.743 -0.965 50.527 1.00 47.91 ? 136 GLU A N 1 +ATOM 1040 C CA . GLU A 1 136 ? 33.851 -1.115 51.654 1.00 49.63 ? 136 GLU A CA 1 +ATOM 1041 C C . GLU A 1 136 ? 33.880 0.004 52.640 1.00 49.46 ? 136 GLU A C 1 +ATOM 1042 O O . GLU A 1 136 ? 34.859 0.722 52.766 1.00 48.47 ? 136 GLU A O 1 +ATOM 1043 C CB . GLU A 1 136 ? 34.191 -2.401 52.398 1.00 54.79 ? 136 GLU A CB 1 +ATOM 1044 C CG . GLU A 1 136 ? 35.659 -2.495 52.800 1.00 57.31 ? 136 GLU A CG 1 +ATOM 1045 C CD . GLU A 1 136 ? 36.103 -3.910 53.170 1.00 56.21 ? 136 GLU A CD 1 +ATOM 1046 O OE1 . GLU A 1 136 ? 35.854 -4.828 52.392 1.00 59.60 ? 136 GLU A OE1 1 +ATOM 1047 O OE2 . GLU A 1 136 ? 36.731 -4.115 54.224 1.00 60.10 ? 136 GLU A OE2 1 +ATOM 1048 N N . GLU A 1 137 ? 32.777 0.134 53.346 1.00 51.46 ? 137 GLU A N 1 +ATOM 1049 C CA . GLU A 1 137 ? 32.641 1.133 54.389 1.00 56.52 ? 137 GLU A CA 1 +ATOM 1050 C C . GLU A 1 137 ? 33.334 0.433 55.551 1.00 54.19 ? 137 GLU A C 1 +ATOM 1051 O O . GLU A 1 137 ? 33.241 -0.786 55.688 1.00 51.78 ? 137 GLU A O 1 +ATOM 1052 C CB . GLU A 1 137 ? 31.151 1.330 54.698 1.00 67.33 ? 137 GLU A CB 1 +ATOM 1053 C CG . GLU A 1 137 ? 30.784 2.148 55.952 1.00 77.88 ? 137 GLU A CG 1 +ATOM 1054 C CD . GLU A 1 137 ? 30.649 3.660 55.706 1.00 85.74 ? 137 GLU A CD 1 +ATOM 1055 O OE1 . GLU A 1 137 ? 31.434 4.230 54.911 1.00 89.19 ? 137 GLU A OE1 1 +ATOM 1056 O OE2 . GLU A 1 137 ? 29.749 4.290 56.320 1.00 89.24 ? 137 GLU A OE2 1 +ATOM 1057 N N . ARG A 1 138 ? 34.036 1.192 56.375 1.00 54.37 ? 138 ARG A N 1 +ATOM 1058 C CA . ARG A 1 138 ? 34.746 0.611 57.492 1.00 50.26 ? 138 ARG A CA 1 +ATOM 1059 C C . ARG A 1 138 ? 34.789 1.646 58.611 1.00 49.22 ? 138 ARG A C 1 +ATOM 1060 O O . ARG A 1 138 ? 35.076 2.802 58.346 1.00 57.25 ? 138 ARG A O 1 +ATOM 1061 C CB . ARG A 1 138 ? 36.147 0.298 57.027 1.00 51.79 ? 138 ARG A CB 1 +ATOM 1062 C CG . ARG A 1 138 ? 36.760 -0.823 57.767 1.00 63.53 ? 138 ARG A CG 1 +ATOM 1063 C CD . ARG A 1 138 ? 35.764 -1.925 57.952 1.00 66.18 ? 138 ARG A CD 1 +ATOM 1064 N NE . ARG A 1 138 ? 35.615 -2.736 56.756 1.00 69.56 ? 138 ARG A NE 1 +ATOM 1065 C CZ . ARG A 1 138 ? 34.841 -3.814 56.713 1.00 72.15 ? 138 ARG A CZ 1 +ATOM 1066 N NH1 . ARG A 1 138 ? 34.173 -4.178 57.793 1.00 75.87 ? 138 ARG A NH1 1 +ATOM 1067 N NH2 . ARG A 1 138 ? 34.735 -4.527 55.596 1.00 72.51 ? 138 ARG A NH2 1 +ATOM 1068 N N . LYS A 1 139 ? 34.496 1.281 59.857 1.00 50.93 ? 139 LYS A N 1 +ATOM 1069 C CA . LYS A 1 139 ? 34.530 2.291 60.928 1.00 49.14 ? 139 LYS A CA 1 +ATOM 1070 C C . LYS A 1 139 ? 35.650 2.132 61.940 1.00 48.44 ? 139 LYS A C 1 +ATOM 1071 O O . LYS A 1 139 ? 35.580 1.282 62.795 1.00 52.04 ? 139 LYS A O 1 +ATOM 1072 C CB . LYS A 1 139 ? 33.198 2.345 61.664 1.00 51.10 ? 139 LYS A CB 1 +ATOM 1073 C CG . LYS A 1 139 ? 33.122 3.432 62.720 1.00 56.83 ? 139 LYS A CG 1 +ATOM 1074 C CD . LYS A 1 139 ? 31.823 3.299 63.536 1.00 66.36 ? 139 LYS A CD 1 +ATOM 1075 C CE . LYS A 1 139 ? 31.819 4.208 64.756 1.00 73.41 ? 139 LYS A CE 1 +ATOM 1076 N NZ . LYS A 1 139 ? 30.966 3.645 65.843 1.00 71.54 ? 139 LYS A NZ 1 +ATOM 1077 N N . ILE A 1 140 ? 36.701 2.938 61.828 1.00 49.78 ? 140 ILE A N 1 +ATOM 1078 C CA . ILE A 1 140 ? 37.811 2.847 62.744 1.00 43.97 ? 140 ILE A CA 1 +ATOM 1079 C C . ILE A 1 140 ? 37.594 3.924 63.774 1.00 44.28 ? 140 ILE A C 1 +ATOM 1080 O O . ILE A 1 140 ? 37.502 5.098 63.473 1.00 46.88 ? 140 ILE A O 1 +ATOM 1081 C CB . ILE A 1 140 ? 39.150 3.055 62.024 1.00 47.26 ? 140 ILE A CB 1 +ATOM 1082 C CG1 . ILE A 1 140 ? 39.536 1.818 61.214 1.00 47.11 ? 140 ILE A CG1 1 +ATOM 1083 C CG2 . ILE A 1 140 ? 40.280 3.201 63.033 1.00 45.95 ? 140 ILE A CG2 1 +ATOM 1084 C CD1 . ILE A 1 140 ? 38.663 1.558 60.051 1.00 49.96 ? 140 ILE A CD1 1 +ATOM 1085 N N . GLY A 1 141 ? 37.439 3.514 65.016 1.00 48.39 ? 141 GLY A N 1 +ATOM 1086 C CA . GLY A 1 141 ? 37.230 4.489 66.048 1.00 48.72 ? 141 GLY A CA 1 +ATOM 1087 C C . GLY A 1 141 ? 35.928 5.157 65.758 1.00 55.79 ? 141 GLY A C 1 +ATOM 1088 O O . GLY A 1 141 ? 34.887 4.476 65.671 1.00 54.93 ? 141 GLY A O 1 +ATOM 1089 N N . ASP A 1 142 ? 35.943 6.471 65.601 1.00 62.43 ? 142 ASP A N 1 +ATOM 1090 C CA . ASP A 1 142 ? 34.697 7.145 65.306 1.00 65.56 ? 142 ASP A CA 1 +ATOM 1091 C C . ASP A 1 142 ? 34.692 7.698 63.890 1.00 61.90 ? 142 ASP A C 1 +ATOM 1092 O O . ASP A 1 142 ? 33.856 8.516 63.554 1.00 64.64 ? 142 ASP A O 1 +ATOM 1093 C CB . ASP A 1 142 ? 34.413 8.265 66.329 1.00 72.56 ? 142 ASP A CB 1 +ATOM 1094 C CG . ASP A 1 142 ? 35.447 9.408 66.394 1.00 84.52 ? 142 ASP A CG 1 +ATOM 1095 O OD1 . ASP A 1 142 ? 36.467 9.299 65.706 1.00 92.44 ? 142 ASP A OD1 1 +ATOM 1096 O OD2 . ASP A 1 142 ? 35.184 10.387 67.147 1.00 82.59 ? 142 ASP A OD2 1 +ATOM 1097 N N . ASP A 1 143 ? 35.635 7.258 63.046 1.00 59.40 ? 143 ASP A N 1 +ATOM 1098 C CA . ASP A 1 143 ? 35.671 7.680 61.637 1.00 56.29 ? 143 ASP A CA 1 +ATOM 1099 C C . ASP A 1 143 ? 35.015 6.586 60.795 1.00 53.94 ? 143 ASP A C 1 +ATOM 1100 O O . ASP A 1 143 ? 35.197 5.406 61.090 1.00 59.33 ? 143 ASP A O 1 +ATOM 1101 C CB . ASP A 1 143 ? 37.103 7.783 61.118 1.00 64.55 ? 143 ASP A CB 1 +ATOM 1102 C CG . ASP A 1 143 ? 37.860 9.000 61.638 1.00 69.31 ? 143 ASP A CG 1 +ATOM 1103 O OD1 . ASP A 1 143 ? 37.665 9.412 62.812 1.00 74.80 ? 143 ASP A OD1 1 +ATOM 1104 O OD2 . ASP A 1 143 ? 38.714 9.506 60.860 1.00 76.01 ? 143 ASP A OD2 1 +ATOM 1105 N N . ARG A 1 144 ? 34.262 6.965 59.765 1.00 51.01 ? 144 ARG A N 1 +ATOM 1106 C CA . ARG A 1 144 ? 33.685 5.996 58.865 1.00 46.38 ? 144 ARG A CA 1 +ATOM 1107 C C . ARG A 1 144 ? 34.536 6.262 57.649 1.00 47.72 ? 144 ARG A C 1 +ATOM 1108 O O . ARG A 1 144 ? 34.617 7.399 57.206 1.00 48.51 ? 144 ARG A O 1 +ATOM 1109 C CB . ARG A 1 144 ? 32.244 6.323 58.574 1.00 47.81 ? 144 ARG A CB 1 +ATOM 1110 C CG . ARG A 1 144 ? 31.355 6.307 59.807 1.00 58.73 ? 144 ARG A CG 1 +ATOM 1111 C CD . ARG A 1 144 ? 29.857 6.397 59.447 1.00 69.91 ? 144 ARG A CD 1 +ATOM 1112 N NE . ARG A 1 144 ? 29.028 6.605 60.631 1.00 79.83 ? 144 ARG A NE 1 +ATOM 1113 C CZ . ARG A 1 144 ? 28.498 5.628 61.366 1.00 82.60 ? 144 ARG A CZ 1 +ATOM 1114 N NH1 . ARG A 1 144 ? 28.690 4.353 61.038 1.00 73.03 ? 144 ARG A NH1 1 +ATOM 1115 N NH2 . ARG A 1 144 ? 27.822 5.925 62.476 1.00 85.71 ? 144 ARG A NH2 1 +ATOM 1116 N N . MET A 1 145 ? 35.291 5.260 57.211 1.00 51.39 ? 145 MET A N 1 +ATOM 1117 C CA . MET A 1 145 ? 36.181 5.420 56.069 1.00 44.20 ? 145 MET A CA 1 +ATOM 1118 C C . MET A 1 145 ? 35.848 4.421 55.009 1.00 43.45 ? 145 MET A C 1 +ATOM 1119 O O . MET A 1 145 ? 34.976 3.565 55.179 1.00 43.19 ? 145 MET A O 1 +ATOM 1120 C CB . MET A 1 145 ? 37.661 5.263 56.440 1.00 47.24 ? 145 MET A CB 1 +ATOM 1121 C CG . MET A 1 145 ? 37.982 5.002 57.893 1.00 48.10 ? 145 MET A CG 1 +ATOM 1122 S SD . MET A 1 145 ? 39.666 5.491 58.097 1.00 57.28 ? 145 MET A SD 1 +ATOM 1123 C CE . MET A 1 145 ? 39.621 6.020 59.687 1.00 48.92 ? 145 MET A CE 1 +ATOM 1124 N N . THR A 1 146 ? 36.584 4.523 53.911 1.00 45.74 ? 146 THR A N 1 +ATOM 1125 C CA . THR A 1 146 ? 36.372 3.658 52.784 1.00 46.44 ? 146 THR A CA 1 +ATOM 1126 C C . THR A 1 146 ? 37.691 2.968 52.473 1.00 46.88 ? 146 THR A C 1 +ATOM 1127 O O . THR A 1 146 ? 38.737 3.630 52.380 1.00 46.09 ? 146 THR A O 1 +ATOM 1128 C CB . THR A 1 146 ? 35.889 4.512 51.587 1.00 46.07 ? 146 THR A CB 1 +ATOM 1129 O OG1 . THR A 1 146 ? 34.489 4.754 51.729 1.00 52.30 ? 146 THR A OG1 1 +ATOM 1130 C CG2 . THR A 1 146 ? 36.119 3.832 50.267 1.00 45.13 ? 146 THR A CG2 1 +ATOM 1131 N N . PHE A 1 147 ? 37.637 1.639 52.400 1.00 48.90 ? 147 PHE A N 1 +ATOM 1132 C CA . PHE A 1 147 ? 38.800 0.825 52.076 1.00 46.10 ? 147 PHE A CA 1 +ATOM 1133 C C . PHE A 1 147 ? 38.670 0.389 50.630 1.00 43.72 ? 147 PHE A C 1 +ATOM 1134 O O . PHE A 1 147 ? 37.585 -0.081 50.218 1.00 41.10 ? 147 PHE A O 1 +ATOM 1135 C CB . PHE A 1 147 ? 38.830 -0.433 52.943 1.00 48.64 ? 147 PHE A CB 1 +ATOM 1136 C CG . PHE A 1 147 ? 39.327 -0.219 54.363 1.00 51.68 ? 147 PHE A CG 1 +ATOM 1137 C CD1 . PHE A 1 147 ? 39.429 1.047 54.908 1.00 55.02 ? 147 PHE A CD1 1 +ATOM 1138 C CD2 . PHE A 1 147 ? 39.672 -1.298 55.162 1.00 50.70 ? 147 PHE A CD2 1 +ATOM 1139 C CE1 . PHE A 1 147 ? 39.852 1.234 56.234 1.00 52.62 ? 147 PHE A CE1 1 +ATOM 1140 C CE2 . PHE A 1 147 ? 40.089 -1.116 56.465 1.00 50.21 ? 147 PHE A CE2 1 +ATOM 1141 C CZ . PHE A 1 147 ? 40.186 0.154 57.005 1.00 47.17 ? 147 PHE A CZ 1 +ATOM 1142 N N . VAL A 1 148 ? 39.732 0.610 49.864 1.00 44.79 ? 148 VAL A N 1 +ATOM 1143 C CA . VAL A 1 148 ? 39.767 0.211 48.472 1.00 49.87 ? 148 VAL A CA 1 +ATOM 1144 C C . VAL A 1 148 ? 40.866 -0.866 48.421 1.00 56.24 ? 148 VAL A C 1 +ATOM 1145 O O . VAL A 1 148 ? 42.069 -0.552 48.373 1.00 55.36 ? 148 VAL A O 1 +ATOM 1146 C CB . VAL A 1 148 ? 40.129 1.387 47.587 1.00 47.13 ? 148 VAL A CB 1 +ATOM 1147 C CG1 . VAL A 1 148 ? 40.057 1.004 46.130 1.00 48.73 ? 148 VAL A CG1 1 +ATOM 1148 C CG2 . VAL A 1 148 ? 39.183 2.527 47.845 1.00 49.21 ? 148 VAL A CG2 1 +ATOM 1149 N N . MET A 1 149 ? 40.432 -2.128 48.514 1.00 58.40 ? 149 MET A N 1 +ATOM 1150 C CA . MET A 1 149 ? 41.340 -3.287 48.536 1.00 59.12 ? 149 MET A CA 1 +ATOM 1151 C C . MET A 1 149 ? 41.391 -4.094 47.242 1.00 61.96 ? 149 MET A C 1 +ATOM 1152 O O . MET A 1 149 ? 40.414 -4.159 46.487 1.00 70.05 ? 149 MET A O 1 +ATOM 1153 C CB . MET A 1 149 ? 40.911 -4.242 49.634 1.00 57.24 ? 149 MET A CB 1 +ATOM 1154 C CG . MET A 1 149 ? 40.875 -3.592 50.973 1.00 52.20 ? 149 MET A CG 1 +ATOM 1155 S SD . MET A 1 149 ? 39.802 -4.519 52.048 1.00 68.54 ? 149 MET A SD 1 +ATOM 1156 C CE . MET A 1 149 ? 40.877 -5.943 52.481 1.00 72.04 ? 149 MET A CE 1 +ATOM 1157 N N . GLY A 1 150 ? 42.542 -4.751 47.043 1.00 61.85 ? 150 GLY A N 1 +ATOM 1158 C CA . GLY A 1 150 ? 42.709 -5.589 45.874 1.00 63.06 ? 150 GLY A CA 1 +ATOM 1159 C C . GLY A 1 150 ? 42.835 -4.753 44.630 1.00 64.23 ? 150 GLY A C 1 +ATOM 1160 O O . GLY A 1 150 ? 42.392 -5.164 43.553 1.00 62.08 ? 150 GLY A O 1 +ATOM 1161 N N . CYS A 1 151 ? 43.482 -3.606 44.793 1.00 65.44 ? 151 CYS A N 1 +ATOM 1162 C CA . CYS A 1 151 ? 43.634 -2.714 43.669 1.00 75.82 ? 151 CYS A CA 1 +ATOM 1163 C C . CYS A 1 151 ? 44.348 -3.350 42.504 1.00 81.92 ? 151 CYS A C 1 +ATOM 1164 O O . CYS A 1 151 ? 45.504 -3.742 42.610 1.00 89.19 ? 151 CYS A O 1 +ATOM 1165 C CB . CYS A 1 151 ? 44.352 -1.450 44.085 1.00 77.07 ? 151 CYS A CB 1 +ATOM 1166 S SG . CYS A 1 151 ? 43.396 -0.485 45.241 1.00 80.38 ? 151 CYS A SG 1 +ATOM 1167 N N . LYS A 1 152 ? 43.639 -3.389 41.376 1.00 89.38 ? 152 LYS A N 1 +ATOM 1168 C CA . LYS A 1 152 ? 44.101 -4.017 40.126 1.00 94.62 ? 152 LYS A CA 1 +ATOM 1169 C C . LYS A 1 152 ? 44.446 -3.110 38.956 1.00 98.03 ? 152 LYS A C 1 +ATOM 1170 O O . LYS A 1 152 ? 43.526 -2.773 38.190 1.00 99.99 ? 152 LYS A O 1 +ATOM 1171 C CB . LYS A 1 152 ? 43.061 -5.049 39.689 1.00 97.91 ? 152 LYS A CB 1 +ATOM 1172 C CG . LYS A 1 152 ? 42.750 -6.189 40.652 1.00 99.98 ? 152 LYS A CG 1 +ATOM 1173 C CD . LYS A 1 152 ? 41.368 -6.756 40.383 1.00 99.99 ? 152 LYS A CD 1 +ATOM 1174 C CE . LYS A 1 152 ? 41.077 -8.014 41.139 1.00 99.99 ? 152 LYS A CE 1 +ATOM 1175 N NZ . LYS A 1 152 ? 39.732 -8.480 40.734 1.00 99.12 ? 152 LYS A NZ 1 +HETATM 1176 NA NA . NA B 2 . ? 43.167 15.798 40.604 1.00 52.87 ? 160 NA A NA 1 +HETATM 1177 P P . PO4 C 3 . ? 17.651 7.185 49.909 1.00 100.00 ? 161 PO4 A P 1 +HETATM 1178 O O1 . PO4 C 3 . ? 17.718 6.499 48.621 1.00 97.06 ? 161 PO4 A O1 1 +HETATM 1179 O O2 . PO4 C 3 . ? 17.116 8.532 49.764 1.00 100.00 ? 161 PO4 A O2 1 +HETATM 1180 O O3 . PO4 C 3 . ? 16.776 6.487 50.795 1.00 100.00 ? 161 PO4 A O3 1 +HETATM 1181 O O4 . PO4 C 3 . ? 18.948 7.195 50.561 1.00 100.00 ? 161 PO4 A O4 1 +HETATM 1182 P P . PO4 D 3 . ? 8.791 37.681 35.237 1.00 98.05 ? 162 PO4 A P 1 +HETATM 1183 O O1 . PO4 D 3 . ? 8.737 36.328 34.743 1.00 89.86 ? 162 PO4 A O1 1 +HETATM 1184 O O2 . PO4 D 3 . ? 9.356 38.567 34.242 1.00 87.99 ? 162 PO4 A O2 1 +HETATM 1185 O O3 . PO4 D 3 . ? 7.422 38.038 35.530 1.00 100.00 ? 162 PO4 A O3 1 +HETATM 1186 O O4 . PO4 D 3 . ? 9.600 37.814 36.449 1.00 100.00 ? 162 PO4 A O4 1 +HETATM 1187 P P . PO4 E 3 . ? 3.570 36.755 29.258 1.00 86.17 ? 163 PO4 A P 1 +HETATM 1188 O O1 . PO4 E 3 . ? 3.729 36.443 30.665 1.00 84.44 ? 163 PO4 A O1 1 +HETATM 1189 O O2 . PO4 E 3 . ? 3.437 35.535 28.474 1.00 74.29 ? 163 PO4 A O2 1 +HETATM 1190 O O3 . PO4 E 3 . ? 2.380 37.585 29.126 1.00 83.12 ? 163 PO4 A O3 1 +HETATM 1191 O O4 . PO4 E 3 . ? 4.747 37.504 28.834 1.00 85.96 ? 163 PO4 A O4 1 +HETATM 1192 O O . HOH F 4 . ? 28.707 29.057 39.147 1.00 43.96 ? 164 HOH A O 1 +HETATM 1193 O O . HOH F 4 . ? 29.954 12.693 54.100 1.00 47.51 ? 165 HOH A O 1 +HETATM 1194 O O . HOH F 4 . ? 6.342 31.255 35.074 1.00 36.10 ? 166 HOH A O 1 +HETATM 1195 O O . HOH F 4 . ? 31.705 11.527 51.440 1.00 52.66 ? 167 HOH A O 1 +HETATM 1196 O O . HOH F 4 . ? 18.125 16.254 51.602 1.00 70.64 ? 168 HOH A O 1 +HETATM 1197 O O . HOH F 4 . ? 13.457 28.959 28.827 1.00 63.35 ? 169 HOH A O 1 +HETATM 1198 O O . HOH F 4 . ? 17.745 16.018 38.644 1.00 49.20 ? 170 HOH A O 1 +HETATM 1199 O O . HOH F 4 . ? 34.184 21.157 48.072 1.00 46.69 ? 171 HOH A O 1 +HETATM 1200 O O . HOH F 4 . ? 13.243 9.617 42.149 1.00 50.41 ? 172 HOH A O 1 +HETATM 1201 O O . HOH F 4 . ? 6.042 34.751 27.462 1.00 55.35 ? 173 HOH A O 1 +HETATM 1202 O O . HOH F 4 . ? 17.642 6.120 38.298 1.00 50.41 ? 174 HOH A O 1 +HETATM 1203 O O . HOH F 4 . ? 12.230 7.860 44.083 1.00 54.73 ? 175 HOH A O 1 +HETATM 1204 O O . HOH F 4 . ? 4.040 21.927 29.809 1.00 58.75 ? 176 HOH A O 1 +HETATM 1205 O O . HOH F 4 . ? 11.842 38.444 28.566 1.00 80.41 ? 177 HOH A O 1 +HETATM 1206 O O . HOH F 4 . ? 15.513 6.252 39.778 1.00 76.20 ? 178 HOH A O 1 +HETATM 1207 O O . HOH F 4 . ? 33.529 10.275 59.343 1.00 54.85 ? 179 HOH A O 1 +HETATM 1208 O O . HOH F 4 . ? 6.849 26.944 31.712 1.00 52.82 ? 180 HOH A O 1 +HETATM 1209 O O . HOH F 4 . ? 26.492 4.191 58.152 1.00 67.06 ? 181 HOH A O 1 +HETATM 1210 O O . HOH F 4 . ? 19.667 7.447 53.604 1.00 56.29 ? 182 HOH A O 1 +HETATM 1211 O O . HOH F 4 . ? 14.642 14.967 41.458 1.00 50.51 ? 183 HOH A O 1 +HETATM 1212 O O . HOH F 4 . ? 27.781 -0.234 43.960 1.00 60.54 ? 184 HOH A O 1 +HETATM 1213 O O . HOH F 4 . ? 3.661 30.494 24.733 1.00 54.27 ? 185 HOH A O 1 +HETATM 1214 O O . HOH F 4 . ? 16.542 11.661 50.552 1.00 62.14 ? 186 HOH A O 1 +HETATM 1215 O O . HOH F 4 . ? 13.936 13.146 43.457 1.00 60.17 ? 187 HOH A O 1 +HETATM 1216 O O . HOH F 4 . ? 11.988 15.068 40.246 1.00 66.48 ? 188 HOH A O 1 +HETATM 1217 O O . HOH F 4 . ? 21.202 9.343 54.464 1.00 59.53 ? 189 HOH A O 1 +HETATM 1218 O O . HOH F 4 . ? 11.010 39.396 32.538 1.00 96.63 ? 190 HOH A O 1 +HETATM 1219 O O . HOH F 4 . ? 7.536 20.234 31.751 1.00 99.99 ? 191 HOH A O 1 +HETATM 1220 O O . HOH F 4 . ? 48.882 16.980 45.658 1.00 86.09 ? 192 HOH A O 1 +HETATM 1221 O O . HOH F 4 . ? 33.589 25.560 31.530 1.00 98.30 ? 193 HOH A O 1 +HETATM 1222 O O . HOH F 4 . ? 34.144 16.663 54.873 1.00 76.82 ? 194 HOH A O 1 +HETATM 1223 O O . HOH F 4 . ? 38.149 -4.656 57.228 1.00 76.84 ? 195 HOH A O 1 +HETATM 1224 O O . HOH F 4 . ? 16.062 29.431 29.581 1.00 83.68 ? 196 HOH A O 1 +HETATM 1225 O O . HOH F 4 . ? 44.979 7.330 51.156 1.00 100.00 ? 197 HOH A O 1 +HETATM 1226 O O . HOH F 4 . ? 16.141 14.746 30.553 1.00 93.67 ? 198 HOH A O 1 +# diff --git a/test/ext/ZygoteIdealizationExt.jl b/test/ext/ZygoteIdealizationExt.jl index 1b94fd0..bf06722 100644 --- a/test/ext/ZygoteIdealizationExt.jl +++ b/test/ext/ZygoteIdealizationExt.jl @@ -5,11 +5,11 @@ import Zygote @testset "idealize" begin backbone = Protein.readpdb("data/1ZAK.pdb")["A"].backbone - idealized = idealize(backbone, Float32[1.46, 1.52, 1.33], Float32[1.94, 2.04, 2.13]) - @test all(isapprox.(ChainedBonds(idealized).lengths, [ideal for (_, ideal) in zip(1:length(backbone)-1, Iterators.cycle(Float32[1.46, 1.52, 1.33]))], atol=1e-3)) - @test all(isapprox.(ChainedBonds(idealized).angles, [ideal for (_, ideal) in zip(1:length(backbone)-2, Iterators.cycle(Float32[1.94, 2.04, 2.13]))], atol=1e-3)) + idealized = idealize(backbone, Float64[1.46, 1.52, 1.33], Float64[1.94, 2.04, 2.13]) + @test all(isapprox.(ChainedBonds(idealized).lengths, [ideal for (_, ideal) in zip(1:length(backbone)-1, Iterators.cycle(Float64[1.46, 1.52, 1.33]))], atol=1e-3)) + @test all(isapprox.(ChainedBonds(idealized).angles, [ideal for (_, ideal) in zip(1:length(backbone)-2, Iterators.cycle(Float64[1.94, 2.04, 2.13]))], atol=1e-3)) - @test backbone == idealize(backbone, Float32[0], Float32[0], mask_tolerance=0.5) + @test backbone == idealize(backbone, Float64[0], Float64[0], mask_tolerance=0.5) end end \ No newline at end of file diff --git a/test/frames.jl b/test/frames.jl index 88062b5..10bb6f9 100644 --- a/test/frames.jl +++ b/test/frames.jl @@ -1,12 +1,10 @@ -import Rotations: QuatRotation, params - @testset "frames.jl" begin frames = Frames( [ - params(QuatRotation([0 0 1; 1 0 0; 0 1 0])^1);; - params(QuatRotation([0 0 1; 1 0 0; 0 1 0])^2);; - params(QuatRotation([0 0 1; 1 0 0; 0 1 0])^3);; + [0 0 1; 1 0 0; 0 1 0];;; + [0 1 0; 0 0 1; 1 0 0];;; + [1 0 0; 0 1 0; 0 0 1];;; ], [ 0 10 100; @@ -15,14 +13,6 @@ import Rotations: QuatRotation, params ] ) - @test frames[1] == Frame{Float64}(params(QuatRotation([0 0 1; 1 0 0; 0 1 0])), [0.0, 0.0, 0.0]) - @test frames[1] == Frame{Float64}(params(QuatRotation([0 0 1; 1 0 0; 0 1 0])), [0, 0, 0]) - @test frames[1] == Frame(params(QuatRotation([0 0 1; 1 0 0; 0 1 0])), [0, 0, 0]) - - @test length(frames) == 3 - @test size(frames) == (3,) - @test frames[1] == Frame{Float64}(QuatRotation([0 0 1; 1 0 0; 0 1 0]), [0.0, 0.0, 0.0]) - standard_coords = [3 1 -4; 1 -1 0; 0 0 0] backbone = Backbone(frames, standard_coords) @@ -32,15 +22,8 @@ import Rotations: QuatRotation, params 1.0 -1.0 0.0 3.0 1.0 -4.0 0.0 0.0 0.0 ] - @test Frames(backbone, standard_coords) != frames # due to numerical error - @test all(isapprox(f1.rotation, f2.rotation; atol=1e-10) && isapprox(f1.location, f2.location; atol=1e-10) for (f1, f2) in zip(Frames(backbone, standard_coords), frames)) - @test Frames(frames.rotations, frames.locations) == frames - - @testset "constructor with rotmats" begin - rotations = frames.rotations - rotmats = stack(collect(QuatRotation(rot)) for rot in eachcol(rotations)) - locations = frames.locations - @test Frames(rotmats, locations) == frames - end + new_frames = Frames(backbone, standard_coords) + @test isapprox(frames.rotations, new_frames.rotations; atol=1e-10) + @test isapprox(frames.translations, new_frames.translations; atol=1e-10) end \ No newline at end of file diff --git a/test/protein/BioStructures-interface.jl b/test/protein/BioStructures-interface.jl new file mode 100644 index 0000000..2e9d4d0 --- /dev/null +++ b/test/protein/BioStructures-interface.jl @@ -0,0 +1,24 @@ +@testset "BioStructures-interface.jl" begin + + @testset "PDB" begin + + @testset "read" begin + chains_pdb = readpdb("data/1ASS.pdb") + @test length.(chains_pdb) == [152] + chains_cif = readchains("data/1ASS.cif", MMCIFFormat) + @test chains_pdb[1].backbone.coords == chains_cif[1].backbone.coords + end + + @testset "write" begin + chains = readpdb("data/1ASS.pdb") + new_chains = mktempdir() do temp_dir + temp_path = joinpath(temp_dir, "temp.pdb") + writepdb(chains, temp_path) + readpdb(temp_path) + end + @test chains[1].backbone.coords == new_chains[1].backbone.coords + end + + end + +end \ No newline at end of file diff --git a/test/protein/pdb.jl b/test/protein/pdb.jl deleted file mode 100644 index c73fc7d..0000000 --- a/test/protein/pdb.jl +++ /dev/null @@ -1,24 +0,0 @@ -@testset "pdb.jl" begin - - @testset "PDB" begin - - @testset "read" begin - protein = readpdb("data/1ASS.pdb") - @test length.(protein) == [152] - end - - @testset "write" begin - out = "temp.pdb" - try - protein = readpdb("data/1ASS.pdb") - writepdb(protein, out) - protein2 = readpdb(out) - @test protein == protein2 - finally - rm(out, force=true) - end - end - - end - -end \ No newline at end of file diff --git a/test/protein/protein.jl b/test/protein/protein.jl index c2705ce..4eeb80d 100644 --- a/test/protein/protein.jl +++ b/test/protein/protein.jl @@ -2,5 +2,5 @@ using Backboner.Protein include("residue.jl") include("chain.jl") -include("pdb.jl") +include("BioStructures-interface.jl") include("idealization.jl") \ No newline at end of file