From 2329fed82dd4ea4d68f1f8ab9eb82758a190ab09 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Thu, 14 Sep 2023 14:16:07 -0700 Subject: [PATCH] 0.10.x merge into main (#1235) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * run CI on new 0.10.x branch (#1212) * run CI on new 0.10.x branch * Update .github/workflows/CI.yaml Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com> --------- Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com> * print perses version on startup (#1176) * Update comments in `RESTCapableHybridTopologyFactory` (#1189) * update comments * bump ci --------- Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com> Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com> * use python executable from env (#1174) * use python executable from env * run tests using the shell * parmed 4 seems to be giving us some issues * actually I think we want the newer parmed * pin pymbar for now * ooof, parmed != pymbar * add some more debugging to figure out how we are getting old parmed * Update devtools/conda-envs/test_env.yaml * see if shell=True fixes it * removed parmed by mistake * Support pymbar 4 (#1173) * switch to using pymbar 3 & 4 support from openmmtools * fix typo on import * fix yaml * switch to using pymbar 4 * missed a pymbar import * missed another one * bump ci * missed a import * go back to how it was * Update devtools/conda-envs/test_env.yaml --------- Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com> * Remove example testing (#1214) * Store initial and final topologies for all phases -- small molecule pipeline (#1210) * Initial and final topologies serialized per phase. * Using properties instead of private attrs. * Fix test * Remove uneeded code/attributes * bump ci * Store phase topologies separately * Fix tests. vacuum topologies expected. * Better docstring. --------- Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com> * Improve docker building (#1200) * Added note about example for adding oe license * make docker file much simpler * build images in CI * forgot to add conda-forge * fix permissions on a step * get oe_license file mounted in docker container * mount path must be absolute * setup singulairty to test + fix testing on docker image * add some testing deps to the image * add -v for tests, fix envar * tests are failing, want to test rest of pipeline * use latest openmm version * hardcode perses version for now * bump ci * make sure we can make openeye dir * support a dev build as well * don't hardcode value * fix name clash * forgot to add conda-forge * bump ci * test docker image and fix missing deps * install ps * also push latest tag * don't build on tag since the conda-forge package won't exist yet * don't test the examples * Remove docker deb build, we can do these ourselves * better document container use * build a latest version for apptainer * build with 11.2 to make things more compatable * skip docker test to see if other bits build okay * see if I can get the step to fail if there is an error * skip docker tests to make sure apptainer builds okay * Add mpiplus and mpi4py to docker image * give correct path to oe license * add mpi stuff to docker * clean up diskspace before build * skip tests for singularity now that the only failures come from a package bug * Clean examples -- CLI protein-ligand example for Tyk2 (#1223) * Improving examples dir structure and readme * Adding Tyk2 CLI example * removing new-cli/ripk2 example (deprecated) * fix typo for link * Clarify tyk2 cli example docs * Realtime analysis interval to default to checkpoint interval (#1227) * CI miscellaneous fixes (#1217) * CI minor fixes. Allow codecov to fail. * bump ci --------- Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com> * Changing offline freq default to checkpoint interval * Fixing input yaml for example * commenting offline-freq param --------- Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com> * MPI example with dipeptide mutation (#1228) * peptide mutation MPI example added * better documentation of motivation * Fix/issue 1194 (#1230) * set cutoff distance in sterics_custom_nonbonded_force * matching cutoff for custom forces. Improving logic. * test for HTF nonbonded cutoff --------- Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com> * Fix/issue 1196 (#1229) * CI miscellaneous fixes (#1217) * CI minor fixes. Allow codecov to fail. * bump ci --------- Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com> * added dels to contexts * Update perses/app/setup_relative_calculation.py --------- Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com> * Fix spectator support (#1233) * fix spectator support. Enabling test. * Test to run on GPU CI. * pin <4 for pymbar on GPU --------- Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com> Co-authored-by: Ivy Zhang <35546250+zhang-ivy@users.noreply.github.com> --- .github/workflows/CI.yaml | 2 + .github/workflows/docker.yaml | 164 + .github/workflows/self-hosted-gpu-test.yml | 2 + devtools/conda-envs/test_env.yaml | 4 +- docker/Dockerfile | 33 + docker/Dockerfile-dev | 45 - docker/Dockerfile-dev-cuda-11 | 44 - docker/Dockerfile-dev-cuda-11-openmm-dev | 45 - docker/Dockerfile-dev-cuda-9 | 46 - docker/Dockerfile-nvidia-11 | 49 - docker/Dockerfile-perses-0-10-0-nvidia-11-6-0 | 43 - docker/Dockerfile-perses-0-9-3-nvidia-11-6-0 | 43 - docker/README.md | 22 +- examples/README.md | 19 +- .../dipeptide-mutation-repex-rest/README.md | 42 + .../dipeptide-mutation-repex-rest/configfile | 2 + .../generate_htfs.py | 82 + .../dipeptide-mutation-repex-rest/hostfile | 2 + .../run_repex.py | 113 + .../README.md | 0 .../run_example.py | 0 examples/new-cli/README.md | 125 - examples/new-cli/analyze-benchmark.py | 336 -- examples/new-cli/ligands.sdf | 1881 ------- examples/new-cli/ripk2_receptor.pdb | 4533 --------------- examples/protein-ligand-repex/cli/README.md | 24 + .../cli/protein-ligand.yaml} | 25 +- .../cli/scripts_utils}/cleanup.sh | 0 .../cli/scripts_utils}/run_star_map.sh | 0 .../cli/scripts_utils}/submit-dense-map.sh | 4 +- .../scripts_utils/submit-star-map-serial.sh} | 4 +- .../protein-ligand-repex/cli/tyk2_ligands.sdf | 2689 +++++++++ .../protein-ligand-repex/cli/tyk2_protein.pdb | 4997 +++++++++++++++++ .../cli/Tyk2_ligands_shifted.sdf | 1356 ----- examples/protein-ligand/cli/Tyk2_protein.pdb | 4672 --------------- .../protein-ligand/cli/protein-ligand.yaml | 79 - perses/analysis/analysis.py | 4 +- perses/analysis/fah_analysis.py | 6 +- perses/annihilation/relative.py | 60 +- perses/app/cli.py | 2 + perses/app/relative_hydration.py | 6 +- perses/app/relative_setup.py | 94 +- perses/app/setup_relative_calculation.py | 14 +- perses/dispersed/smc.py | 6 +- perses/dispersed/utils.py | 6 +- perses/tests/test_examples.py | 69 - perses/tests/test_relative.py | 46 +- perses/tests/test_relative_setup.py | 110 +- perses/tests/utils.py | 8 +- 49 files changed, 8430 insertions(+), 13528 deletions(-) create mode 100644 .github/workflows/docker.yaml create mode 100644 docker/Dockerfile delete mode 100644 docker/Dockerfile-dev delete mode 100644 docker/Dockerfile-dev-cuda-11 delete mode 100644 docker/Dockerfile-dev-cuda-11-openmm-dev delete mode 100644 docker/Dockerfile-dev-cuda-9 delete mode 100644 docker/Dockerfile-nvidia-11 delete mode 100644 docker/Dockerfile-perses-0-10-0-nvidia-11-6-0 delete mode 100644 docker/Dockerfile-perses-0-9-3-nvidia-11-6-0 create mode 100644 examples/dipeptide-mutation-repex-rest/README.md create mode 100644 examples/dipeptide-mutation-repex-rest/configfile create mode 100644 examples/dipeptide-mutation-repex-rest/generate_htfs.py create mode 100644 examples/dipeptide-mutation-repex-rest/hostfile create mode 100644 examples/dipeptide-mutation-repex-rest/run_repex.py rename examples/{protein-neq-switching => dipeptide-neq-switching}/README.md (100%) rename examples/{protein-neq-switching => dipeptide-neq-switching}/run_example.py (100%) delete mode 100644 examples/new-cli/README.md delete mode 100644 examples/new-cli/analyze-benchmark.py delete mode 100644 examples/new-cli/ligands.sdf delete mode 100644 examples/new-cli/ripk2_receptor.pdb create mode 100644 examples/protein-ligand-repex/cli/README.md rename examples/{new-cli/template.yaml => protein-ligand-repex/cli/protein-ligand.yaml} (79%) rename examples/{new-cli => protein-ligand-repex/cli/scripts_utils}/cleanup.sh (100%) rename examples/{new-cli => protein-ligand-repex/cli/scripts_utils}/run_star_map.sh (100%) rename examples/{new-cli => protein-ligand-repex/cli/scripts_utils}/submit-dense-map.sh (94%) rename examples/{new-cli/submit-star-map.sh => protein-ligand-repex/cli/scripts_utils/submit-star-map-serial.sh} (93%) create mode 100644 examples/protein-ligand-repex/cli/tyk2_ligands.sdf create mode 100644 examples/protein-ligand-repex/cli/tyk2_protein.pdb delete mode 100644 examples/protein-ligand/cli/Tyk2_ligands_shifted.sdf delete mode 100644 examples/protein-ligand/cli/Tyk2_protein.pdb delete mode 100644 examples/protein-ligand/cli/protein-ligand.yaml delete mode 100644 perses/tests/test_examples.py diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 3b3abae13..dd072768d 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -5,12 +5,14 @@ on: pull_request: branches: - "main" + - "0.10.*" schedule: # nightly tests - cron: "0 0 * * *" push: branches: - main + - "0.10.x" concurrency: group: "${{ github.workflow }}-${{ github.ref }}" diff --git a/.github/workflows/docker.yaml b/.github/workflows/docker.yaml new file mode 100644 index 000000000..7b4730f6a --- /dev/null +++ b/.github/workflows/docker.yaml @@ -0,0 +1,164 @@ +# This workflow uses actions that are not certified by GitHub. +# They are provided by a third-party and are governed by +# separate terms of service, privacy policy, and support +# documentation. + +# GitHub recommends pinning actions to a commit SHA. +# To get a newer version, you will need to update the SHA. +# You can also reference a tag or branch, but the action may change without warning. + +name: Create and publish a Docker image + +on: + push: + branches: + - feat/improve_docker_building + workflow_dispatch: + +defaults: + run: + shell: bash -l {0} + +env: + REGISTRY: ghcr.io + IMAGE_NAME: choderalab/perses + +jobs: + build-and-push-image: + runs-on: ubuntu-latest + permissions: + contents: read + packages: write + + steps: + - name: Free disk space + run: | + run: | + sudo docker rmi $(docker image ls -aq) >/dev/null 2>&1 || true + sudo rm -rf \ + /usr/share/dotnet /usr/local/lib/android /opt/ghc \ + /usr/local/share/powershell /usr/share/swift /usr/local/.ghcup \ + /usr/lib/jvm || true + echo "some directories deleted" + sudo apt install aptitude -y >/dev/null 2>&1 + sudo aptitude purge aria2 ansible azure-cli shellcheck rpm xorriso zsync \ + esl-erlang firefox gfortran-8 gfortran-9 google-chrome-stable \ + google-cloud-sdk imagemagick \ + libmagickcore-dev libmagickwand-dev libmagic-dev ant ant-optional kubectl \ + mercurial apt-transport-https mono-complete libmysqlclient \ + unixodbc-dev yarn chrpath libssl-dev libxft-dev \ + libfreetype6 libfreetype6-dev libfontconfig1 libfontconfig1-dev \ + snmp pollinate libpq-dev postgresql-client powershell ruby-full \ + sphinxsearch subversion mongodb-org azure-cli microsoft-edge-stable \ + -y -f >/dev/null 2>&1 + sudo aptitude purge google-cloud-sdk -f -y >/dev/null 2>&1 + sudo aptitude purge microsoft-edge-stable -f -y >/dev/null 2>&1 || true + sudo apt purge microsoft-edge-stable -f -y >/dev/null 2>&1 || true + sudo aptitude purge '~n ^mysql' -f -y >/dev/null 2>&1 + sudo aptitude purge '~n ^php' -f -y >/dev/null 2>&1 + sudo aptitude purge '~n ^dotnet' -f -y >/dev/null 2>&1 + sudo apt-get autoremove -y >/dev/null 2>&1 + sudo apt-get autoclean -y >/dev/null 2>&1 + echo "some packages purged" + + - name: Checkout repository + uses: actions/checkout@v3 + with: + fetch-depth: 0 + + - name: Get Latest Version + id: latest-version + run: | + LATEST_TAG=$(git describe --tags $(git rev-list --tags --max-count=1)) + echo $LATEST_TAG + echo "LATEST_TAG=$LATEST_TAG" >> $GITHUB_OUTPUT + # In this case the version is the same as the latest_tag + VERSION=$LATEST_TAG + echo $VERSION + echo "VERSION=$VERSION" >> $GITHUB_OUTPUT + + - name: Print Latest Version + run: echo ${{ steps.latest-version.outputs.VERSION }} + + - name: Create fully qualified image registry path + id: fqirp + run: | + FQIRP=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:${{ steps.latest-version.outputs.VERSION }} + echo "FQIRP=$FQIRP" >> $GITHUB_OUTPUT + + - name: Print FQIRP + run: echo ${{ steps.fqirp.outputs.FQIRP }} + + - name: Log in to the Container registry + uses: docker/login-action@f054a8b539a109f9f41c372932f1ae047eff08c9 + with: + registry: ${{ env.REGISTRY }} + username: ${{ github.actor }} + password: ${{ secrets.GITHUB_TOKEN }} + + - name: Extract metadata (tags, labels) for Docker + id: meta + uses: docker/metadata-action@98669ae865ea3cffbcbaa878cf57c20bbf1c6c38 + with: + images: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }} + tags: | + type=schedule,pattern=nightly,enable=true,priority=1000 + type=ref,event=branch,enable=true,priority=600 + type=ref,event=tag,enable=true,priority=600 + type=ref,event=pr,prefix=pr-,enable=true,priority=600 + type=semver,pattern={{major}}.{{minor}} + type=semver,pattern={{version}} + type=sha + ${{ steps.latest-version.outputs.VERSION }} + latest + + - name: Build and export to Docker + uses: docker/build-push-action@v4 + with: + context: . + file: docker/Dockerfile + load: true + push: false + tags: ${{ steps.meta.outputs.tags }} + labels: ${{ steps.meta.outputs.labels }} + build-args: | + VERSION=${{ steps.latest-version.outputs.VERSION }} + + - name: Test image + run: | + mkdir oe_license_dir + # Write out license to a file + echo "${{ secrets.OE_LICENSE }}" > oe_license_dir/oe_license.txt + docker run --rm ${{ steps.fqirp.outputs.FQIRP }} perses-cli --help + # Mount oe_license_dir (which should have the license file) to /openeye on container for testing + #docker run -e GITHUB_ACTIONS=true --mount type=bind,source=$PWD/oe_license_dir/,target=/openeye/,readonly --rm ${{ steps.fqirp.outputs.FQIRP }} pytest --pyargs perses -a "not advanced" -n auto -m "not gpu_needed" -v + + - name: Push Docker image + uses: docker/build-push-action@ad44023a93711e3deb337508980b4b5e9bcdc5dc + with: + context: . + file: docker/Dockerfile + push: true + tags: ${{ steps.meta.outputs.tags }} + labels: ${{ steps.meta.outputs.labels }} + build-args: | + VERSION=${{ steps.latest-version.outputs.VERSION }} + + - name: Setup Apptainer + uses: eWaterCycle/setup-apptainer@v2 + with: + apptainer-version: 1.1.2 + + - name: Build Apptainer Image + run: singularity build perses_${{ steps.latest-version.outputs.VERSION }}.sif docker-daemon:${{ steps.fqirp.outputs.FQIRP }} + + - name: Test & Push Apptainer Image + run: | + set -e + mkdir test_apptainer + cd test_apptainer + singularity run ../perses_${{ steps.latest-version.outputs.VERSION }}.sif perses-cli --help + #singularity run --bind ../oe_license_dir/:/openeye/ --env "GITHUB_ACTIONS=true" ../perses_${{ steps.latest-version.outputs.VERSION }}.sif pytest --pyargs perses -a "not advanced" -n auto -m "not gpu_needed" -v + echo ${{ secrets.GITHUB_TOKEN }} | singularity remote login -u ${{ secrets.GHCR_USERNAME }} --password-stdin oras://ghcr.io + singularity push ../perses_${{ steps.latest-version.outputs.VERSION }}.sif oras://${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:${{ steps.latest-version.outputs.VERSION }}-apptainer + singularity push ../perses_${{ steps.latest-version.outputs.VERSION }}.sif oras://${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:latest-apptainer diff --git a/.github/workflows/self-hosted-gpu-test.yml b/.github/workflows/self-hosted-gpu-test.yml index 55986fa38..a05cb6f96 100644 --- a/.github/workflows/self-hosted-gpu-test.yml +++ b/.github/workflows/self-hosted-gpu-test.yml @@ -3,6 +3,7 @@ on: push: branches: - main + - "0.10.x" workflow_dispatch: schedule: # nightly tests @@ -68,6 +69,7 @@ jobs: python==3.9 openmm>=8.0 cudatoolkit==11.7 + pymbar<4 - name: Additional info about the build run: | diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index d2f3a1117..72deaa087 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -30,11 +30,11 @@ dependencies: - openmmforcefields >=0.9.0 - openmmtools >=0.23 # may need to sort out ambermini/ambertools/parmed dependencies - openmoltools # may need to sort out ambermini/ambertools/parmed dependencies (we don't want ambertools) - - parmed # may need to sort out ambermini/ambertools/parmed dependencies + - parmed - pdbfixer - pip - progressbar2 - - pymbar <4 + - pymbar - pytest - pytest-attrib - pytest-cov diff --git a/docker/Dockerfile b/docker/Dockerfile new file mode 100644 index 000000000..d5ae91d9d --- /dev/null +++ b/docker/Dockerfile @@ -0,0 +1,33 @@ +FROM mambaorg/micromamba:latest + +LABEL org.opencontainers.image.source = "https://github.com/choderalab/perses" +LABEL org.opencontainers.image.description="Experiments with expanded ensemble simulation to explore chemical and mutational space." +LABEL org.opencontainers.image.authors = "John D. Chodera" +LABEL org.opencontainers.image.licenses=MIT +# perses version we want to build +ARG VERSION + +# install ps +USER root +RUN apt-get update && apt-get install -y --no-install-recommends \ + procps \ + && rm -rf /var/lib/apt/lists/* +USER $MAMBA_USER + +# Don't buffer stdout & stderr streams, so if there is a crash no partial buffer output is lost +# https://docs.python.org/3/using/cmdline.html#cmdoption-u +ENV PYTHONUNBUFFERED=1 + +RUN micromamba install -y -n base -c conda-forge -c openeye openeye-toolkits git pytest-xdist pytest-attrib mpiplus mpich mpi mpi4py clusterutils "perses==$VERSION" cudatoolkit=11.2 && \ + micromamba clean --all --yes + +# Make directory and tell openeye where to find +# license file +USER root +RUN mkdir /openeye +USER $MAMBA_USER +ENV OE_LICENSE=/openeye/oe_license.txt + +# Ensure that conda environment is automatically activated +# https://github.com/mamba-org/micromamba-docker#running-commands-in-dockerfile-within-the-conda-environment +ARG MAMBA_DOCKERFILE_ACTIVATE=1 diff --git a/docker/Dockerfile-dev b/docker/Dockerfile-dev deleted file mode 100644 index 51ca228d2..000000000 --- a/docker/Dockerfile-dev +++ /dev/null @@ -1,45 +0,0 @@ -FROM nvidia/cuda:11.6.0-runtime-ubuntu20.04 - -# Use bash for all RUN directives -SHELL ["/bin/bash", "-c"] - -# Install wget and update OS packages -RUN apt update && \ - apt upgrade -y && \ - apt install -y wget git && \ - apt autoremove -y && \ - rm -rf /var/lib/apt/lists/* - -# Set language to make apk happy -ENV LANG=C.UTF-8 LC_ALL=C.UTF-8 -# Name of conda env -# We use base so we don't have to remember to -# activate it -ENV ENV_NAME="base" -# Location of conda install -ENV MAMBA_ROOT_PREFIX="/opt/conda" -# Set home dir -ENV HOME="/home/micromamba" -# Tell bash which rc file to use -ENV BASH_ENV="$HOME/.bashrc" -# Ensure mamba installed binaries are in path -ENV PATH "$MAMBA_ROOT_PREFIX/bin:$PATH" - -# Instead of using conda which is slow, -# We will use micromamba which is fast -# and quick to install and works like conda -# See https://github.com/mamba-org/mamba#micromamba for more details -RUN wget -qO- https://micromamba.snakepit.net/api/micromamba/linux-64/latest | tar -xvj bin/micromamba && \ - mkdir -p "$HOME" && \ - ./bin/micromamba shell init -s bash -p "$MAMBA_ROOT_PREFIX" && \ - echo "micromamba activate $ENV_NAME" >> "$BASH_ENV" && \ - chmod -R a+rwx "$HOME" "$BASH_ENV" "$MAMBA_ROOT_PREFIX" && \ - micromamba install -n "$ENV_NAME" -c jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge -c openeye --strict-channel-priority --yes python==3.9 rich click perses==0.9.5 openeye-toolkits && \ - micromamba clean -a && \ - python -m pip install git+https://github.com/choderalab/perses.git@main && \ - python -c "import perses; print(perses.__version__)" - -# Make directory and tell openeye where to find -# license file -RUN mkdir /openeye -ENV OE_LICENSE=/openeye/oe_license.txt diff --git a/docker/Dockerfile-dev-cuda-11 b/docker/Dockerfile-dev-cuda-11 deleted file mode 100644 index 1b184def7..000000000 --- a/docker/Dockerfile-dev-cuda-11 +++ /dev/null @@ -1,44 +0,0 @@ -FROM nvidia/cuda:11.7.0-runtime-ubuntu20.04 - -# Use bash for all RUN directives -SHELL ["/bin/bash", "-c"] -# Install wget and update OS packages -RUN apt update && \ - apt upgrade -y && \ - apt install -y wget git bzip2 && \ - apt autoremove -y && \ - rm -rf /var/lib/apt/lists/* - -# Set language to make apk happy -ENV LANG=C.UTF-8 LC_ALL=C.UTF-8 -# Name of conda env -# We use base so we don't have to remember to -# activate it -ENV ENV_NAME="base" -# Location of conda install -ENV MAMBA_ROOT_PREFIX="/opt/conda" -# Set home dir -ENV HOME="/home/micromamba" -# Tell bash which rc file to use -ENV BASH_ENV="$HOME/.bashrc" -# Ensure mamba installed binaries are in path -ENV PATH "$MAMBA_ROOT_PREFIX/bin:$PATH" - -# Instead of using conda which is slow, -# We will use micromamba which is fast -# and quick to install and works like conda -# See https://github.com/mamba-org/mamba#micromamba for more details -RUN wget -qO- https://micromamba.snakepit.net/api/micromamba/linux-64/latest | tar -xvj bin/micromamba && \ - mkdir -p "$HOME" && \ - ./bin/micromamba shell init -s bash -p "$MAMBA_ROOT_PREFIX" && \ - echo "micromamba activate $ENV_NAME" >> "$BASH_ENV" && \ - chmod -R a+rwx "$HOME" "$BASH_ENV" "$MAMBA_ROOT_PREFIX" && \ - micromamba install -n "$ENV_NAME" -c jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge -c openeye --strict-channel-priority --yes python==3.9 cloudpathlib-all rich click perses==0.10.1 openeye-toolkits && \ - micromamba clean -a && \ - python -m pip install git+https://github.com/choderalab/perses.git@feat/enable_cloud_io && \ - python -c "import perses; print(perses.__version__)" - -# Make directory and tell openeye where to find -# license file -RUN mkdir /openeye -ENV OE_LICENSE=/openeye/oe_license.txt diff --git a/docker/Dockerfile-dev-cuda-11-openmm-dev b/docker/Dockerfile-dev-cuda-11-openmm-dev deleted file mode 100644 index ef1e69c4a..000000000 --- a/docker/Dockerfile-dev-cuda-11-openmm-dev +++ /dev/null @@ -1,45 +0,0 @@ -FROM nvidia/cuda:11.6.0-devel-ubuntu20.04 - -# Use bash for all RUN directives -SHELL ["/bin/bash", "-c"] -# Install wget and update OS packages -RUN apt update && \ - apt upgrade -y && \ - apt install -y wget git bzip2 && \ - apt autoremove -y && \ - rm -rf /var/lib/apt/lists/* - -# Set language to make apk happy -ENV LANG=C.UTF-8 LC_ALL=C.UTF-8 -# Name of conda env -# We use base so we don't have to remember to -# activate it -ENV ENV_NAME="base" -# Location of conda install -ENV MAMBA_ROOT_PREFIX="/opt/conda" -# Set home dir -ENV HOME="/home/micromamba" -# Tell bash which rc file to use -ENV BASH_ENV="$HOME/.bashrc" -# Ensure mamba installed binaries are in path -ENV PATH="$MAMBA_ROOT_PREFIX/bin:$PATH" -# Make sure to set the CUDA version we want -ENV CONDA_OVERRIDE_CUDA=11.0 -# Instead of using conda which is slow, -# We will use micromamba which is fast -# and quick to install and works like conda -# See https://github.com/mamba-org/mamba#micromamba for more details -RUN wget -qO- https://micromamba.snakepit.net/api/micromamba/linux-64/latest | tar -xvj bin/micromamba && \ - mkdir -p "$HOME" && \ - ./bin/micromamba shell init -s bash -p "$MAMBA_ROOT_PREFIX" && \ - echo "micromamba activate $ENV_NAME" >> "$BASH_ENV" && \ - chmod -R a+rwx "$HOME" "$BASH_ENV" "$MAMBA_ROOT_PREFIX" && \ - micromamba install -n "$ENV_NAME" -c omnia-dev/label/cuda110 -c jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge -c openeye --strict-channel-priority --yes python==3.9 cloudpathlib-all rich click perses==0.10.1 openeye-toolkits && \ - micromamba clean -a && \ - python -m pip install git+https://github.com/choderalab/perses.git@main && \ - python -c "import perses; print(perses.__version__)" && \ - python -c "import openmm; print(openmm.version.git_revision)" -# Make directory and tell openeye where to find -# license file -RUN mkdir /openeye -ENV OE_LICENSE=/openeye/oe_license.txt diff --git a/docker/Dockerfile-dev-cuda-9 b/docker/Dockerfile-dev-cuda-9 deleted file mode 100644 index e470783b7..000000000 --- a/docker/Dockerfile-dev-cuda-9 +++ /dev/null @@ -1,46 +0,0 @@ -FROM nvidia/cuda:9.0-runtime-ubuntu16.04 - -# Use bash for all RUN directives -SHELL ["/bin/bash", "-c"] -RUN rm /etc/apt/sources.list.d/cuda.list -RUN rm /etc/apt/sources.list.d/nvidia-ml.list -# Install wget and update OS packages -RUN apt update && \ - apt upgrade -y && \ - apt install -y wget git bzip2 && \ - apt autoremove -y && \ - rm -rf /var/lib/apt/lists/* - -# Set language to make apk happy -ENV LANG=C.UTF-8 LC_ALL=C.UTF-8 -# Name of conda env -# We use base so we don't have to remember to -# activate it -ENV ENV_NAME="base" -# Location of conda install -ENV MAMBA_ROOT_PREFIX="/opt/conda" -# Set home dir -ENV HOME="/home/micromamba" -# Tell bash which rc file to use -ENV BASH_ENV="$HOME/.bashrc" -# Ensure mamba installed binaries are in path -ENV PATH "$MAMBA_ROOT_PREFIX/bin:$PATH" - -# Instead of using conda which is slow, -# We will use micromamba which is fast -# and quick to install and works like conda -# See https://github.com/mamba-org/mamba#micromamba for more details -RUN wget -qO- https://micromamba.snakepit.net/api/micromamba/linux-64/latest | tar -xvj bin/micromamba && \ - mkdir -p "$HOME" && \ - ./bin/micromamba shell init -s bash -p "$MAMBA_ROOT_PREFIX" && \ - echo "micromamba activate $ENV_NAME" >> "$BASH_ENV" && \ - chmod -R a+rwx "$HOME" "$BASH_ENV" "$MAMBA_ROOT_PREFIX" && \ - micromamba install -n "$ENV_NAME" -c jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge -c openeye --strict-channel-priority --yes python==3.9 cloudpathlib-all rich click perses==0.10.1 openeye-toolkits && \ - micromamba clean -a && \ - python -m pip install git+https://github.com/choderalab/perses.git@feat/enable_cloud_io && \ - python -c "import perses; print(perses.__version__)" - -# Make directory and tell openeye where to find -# license file -RUN mkdir /openeye -ENV OE_LICENSE=/openeye/oe_license.txt diff --git a/docker/Dockerfile-nvidia-11 b/docker/Dockerfile-nvidia-11 deleted file mode 100644 index 4243d99d1..000000000 --- a/docker/Dockerfile-nvidia-11 +++ /dev/null @@ -1,49 +0,0 @@ -FROM nvidia/cuda:11.2.2-runtime-ubuntu20.04 - -# metainformation -LABEL org.opencontainers.image.version = "0.10.1" -LABEL org.opencontainers.image.authors = "John D. Chodera" -LABEL org.opencontainers.image.source = "https://github.com/choderalab/perses" -LABEL org.opencontainers.image.licenses = "MIT" - -# Use bash for all RUN directives -SHELL ["/bin/bash", "-c"] - -# Install wget and update OS packages -RUN apt update && \ - apt upgrade -y && \ - apt install -y wget && \ - apt autoremove -y && \ - rm -rf /var/lib/apt/lists/* - -# Set language to make apk happy -ENV LANG=C.UTF-8 LC_ALL=C.UTF-8 -# Name of conda env -# We use base so we don't have to remember to -# activate it -ENV ENV_NAME="base" -# Location of conda install -ENV MAMBA_ROOT_PREFIX="/opt/conda" -# Set home dir -ENV HOME="/home/micromamba" -# Tell bash which rc file to use -ENV BASH_ENV="$HOME/.bashrc" -# Ensure mamba installed binaries are in path -ENV PATH "$MAMBA_ROOT_PREFIX/bin:$PATH" - -# Instead of using conda which is slow, -# We will use micromamba which is fast -# and quick to install and works like conda -# See https://github.com/mamba-org/mamba#micromamba for more details -RUN wget -qO- https://micromamba.snakepit.net/api/micromamba/linux-64/latest | tar -xvj bin/micromamba && \ - mkdir -p "$HOME" && \ - ./bin/micromamba shell init -s bash -p "$MAMBA_ROOT_PREFIX" && \ - echo "micromamba activate $ENV_NAME" >> "$BASH_ENV" && \ - chmod -R a+rwx "$HOME" "$BASH_ENV" "$MAMBA_ROOT_PREFIX" && \ - micromamba install -n "$ENV_NAME" -c jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge -c openeye --strict-channel-priority --yes perses==0.9.2 openeye-toolkits && \ - micromamba clean -a - -# Make directory and tell openeye where to find -# license file -RUN mkdir /openeye -ENV OE_LICENSE=/openeye/oe_license.txt diff --git a/docker/Dockerfile-perses-0-10-0-nvidia-11-6-0 b/docker/Dockerfile-perses-0-10-0-nvidia-11-6-0 deleted file mode 100644 index 1874f3c70..000000000 --- a/docker/Dockerfile-perses-0-10-0-nvidia-11-6-0 +++ /dev/null @@ -1,43 +0,0 @@ -FROM nvidia/cuda:11.6.0-runtime-ubuntu20.04 - -# Use bash for all RUN directives -SHELL ["/bin/bash", "-c"] - -# Install wget and update OS packages -RUN apt update && \ - apt upgrade -y && \ - apt install -y wget && \ - apt autoremove -y && \ - rm -rf /var/lib/apt/lists/* - -# Set language to make apk happy -ENV LANG=C.UTF-8 LC_ALL=C.UTF-8 -# Name of conda env -# We use base so we don't have to remember to -# activate it -ENV ENV_NAME="base" -# Location of conda install -ENV MAMBA_ROOT_PREFIX="/opt/conda" -# Set home dir -ENV HOME="/home/micromamba" -# Tell bash which rc file to use -ENV BASH_ENV="$HOME/.bashrc" -# Ensure mamba installed binaries are in path -ENV PATH "$MAMBA_ROOT_PREFIX/bin:$PATH" - -# Instead of using conda which is slow, -# We will use micromamba which is fast -# and quick to install and works like conda -# See https://github.com/mamba-org/mamba#micromamba for more details -RUN wget -qO- https://micromamba.snakepit.net/api/micromamba/linux-64/latest | tar -xvj bin/micromamba && \ - mkdir -p "$HOME" && \ - ./bin/micromamba shell init -s bash -p "$MAMBA_ROOT_PREFIX" && \ - echo "micromamba activate $ENV_NAME" >> "$BASH_ENV" && \ - chmod -R a+rwx "$HOME" "$BASH_ENV" "$MAMBA_ROOT_PREFIX" && \ - micromamba install -n "$ENV_NAME" -c jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge -c openeye --strict-channel-priority --yes perses==0.10.0 openmmtools==0.21.4 openeye-toolkits && \ - micromamba clean -a - -# Make directory and tell openeye where to find -# license file -RUN mkdir /openeye -ENV OE_LICENSE=/openeye/oe_license.txt diff --git a/docker/Dockerfile-perses-0-9-3-nvidia-11-6-0 b/docker/Dockerfile-perses-0-9-3-nvidia-11-6-0 deleted file mode 100644 index f0cccff8b..000000000 --- a/docker/Dockerfile-perses-0-9-3-nvidia-11-6-0 +++ /dev/null @@ -1,43 +0,0 @@ -FROM nvidia/cuda:11.6.0-runtime-ubuntu20.04 - -# Use bash for all RUN directives -SHELL ["/bin/bash", "-c"] - -# Install wget and update OS packages -RUN apt update && \ - apt upgrade -y && \ - apt install -y wget && \ - apt autoremove -y && \ - rm -rf /var/lib/apt/lists/* - -# Set language to make apk happy -ENV LANG=C.UTF-8 LC_ALL=C.UTF-8 -# Name of conda env -# We use base so we don't have to remember to -# activate it -ENV ENV_NAME="base" -# Location of conda install -ENV MAMBA_ROOT_PREFIX="/opt/conda" -# Set home dir -ENV HOME="/home/micromamba" -# Tell bash which rc file to use -ENV BASH_ENV="$HOME/.bashrc" -# Ensure mamba installed binaries are in path -ENV PATH "$MAMBA_ROOT_PREFIX/bin:$PATH" - -# Instead of using conda which is slow, -# We will use micromamba which is fast -# and quick to install and works like conda -# See https://github.com/mamba-org/mamba#micromamba for more details -RUN wget -qO- https://micromamba.snakepit.net/api/micromamba/linux-64/latest | tar -xvj bin/micromamba && \ - mkdir -p "$HOME" && \ - ./bin/micromamba shell init -s bash -p "$MAMBA_ROOT_PREFIX" && \ - echo "micromamba activate $ENV_NAME" >> "$BASH_ENV" && \ - chmod -R a+rwx "$HOME" "$BASH_ENV" "$MAMBA_ROOT_PREFIX" && \ - micromamba install -n "$ENV_NAME" -c jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge -c openeye --strict-channel-priority --yes perses==0.9.3 openeye-toolkits && \ - micromamba clean -a - -# Make directory and tell openeye where to find -# license file -RUN mkdir /openeye -ENV OE_LICENSE=/openeye/oe_license.txt diff --git a/docker/README.md b/docker/README.md index f0f023bf1..7e6848791 100644 --- a/docker/README.md +++ b/docker/README.md @@ -1,6 +1,6 @@ # Perses Container -The container can be downloaded with `docker pull choderalab/perses:0.9.2` +The container can be downloaded with `docker pull ghcr.io/choderalab/perses:latest` ## OpenEye License @@ -11,15 +11,19 @@ To do that use the `--mount` option. For example, if you have an `oe_license.txt` file in `$HOME/.OpenEye/`. ``` -$ docker run --rm --mount type=bind,source=$HOME/.OpenEye/,target=/openeye/,readonly choderalab/perses:0.9.2 python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'OpenEye license checks failed!'" +$ docker run --rm --mount type=bind,source=$HOME/.OpenEye/,target=/openeye/,readonly ghcr.io/choderalab/perses:latest python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'OpenEye license checks failed!'" ``` +There is also an example file `Dockerfile-add-license` if you want to build a new container with the openeye license file inside it. +If you use this method, be sure to push the container to private locations only. +Anyone with access to the container can extract the license. + ## GPU Support Pass the option `--gpus device=0` to use the host's GPU: ``` -$ docker run -it --rm --gpus device=0 --mount type=bind,source=$HOME/.OpenEye/,target=/openeye/,readonly choderalab/perses:0.9.2 python -m simtk.testInstallation +$ docker run -it --rm --gpus device=0 --mount type=bind,source=$HOME/.OpenEye/,target=/openeye/,readonly ghcr.io/choderalab/perses:latest python -m simtk.testInstallation OpenMM Version: 7.5.1 Git Revision: a9cfd7fb9343e21c3dbb76e377c721328830a3ee @@ -40,6 +44,18 @@ All differences are within tolerance. Note: `perses` currently works best on a single GPU. See the documentation [here](https://docs.docker.com/config/containers/resource_constraints/#access-an-nvidia-gpu) for how to specify a single GPU on a multi-GPU system. +## Apptainer (formally singularity) image + +The apptainer image is pre-built and can be pulled with: + +singularity pull oras://ghcr.io/choderalab/perses:latest-apptainer + +And can be used like: + +``` +$ singularity run --nv perses_latest-apptainer.sif python -m openmm.testInstallation +``` + ## Running perses examples from the container in GPUs using CUDA If you plan to use our docker container and CUDA/GPUs, quick instructions to get the examples running are as follows. diff --git a/examples/README.md b/examples/README.md index 5d59b071b..0ed93151d 100644 --- a/examples/README.md +++ b/examples/README.md @@ -1,11 +1,16 @@ Examples ======== -This directory contains examples of expanded ensemble simulations using various methods. +This directory contains examples of the different modules in perses that can are used expanded +ensemble simulations using various methods. -Example types -------------- -* rjmc - Examples using the Reversible Jump MCMC framework +Subdirectories +-------------- +The examples are organized in subdirectories as follows. More information on each example in the `README` files inside +each subdirectory. -* multitopology - Examples which use the multitopology-based framework - -* dualtopology - Examples using dual topology tools +* [`atom-mapping`](atom-mapping) - Notebooks and script with examples on how to use perses atom mapping capabilities. +* [`barnase-barstar-neq-switching`](barnase-barstar-neq-switching) - FE estimate using NEQ switching in protein:protein barnase-barnase complex. +* [`dipeptide-neq-switching`](dipeptide-neq-switching) - Alanine dipeptide mutation using NEQ switching. +* [`kinase-neq-switching`](kinase-neq-switching) - NTKR1 kinase protein-ligand FE simulation using NEQ cycling +* [`moonshot-mainseries`](moonshot-mainseries) - Scripts used to prepare simulations to run with perses CLI for the COVID Moonshot +* [`protein-ligand-repex`](protein-ligand-repex) - Tyk2 protein-ligand benchmark Replica Exchange simulation examples, using perses CLI. \ No newline at end of file diff --git a/examples/dipeptide-mutation-repex-rest/README.md b/examples/dipeptide-mutation-repex-rest/README.md new file mode 100644 index 000000000..3121fc168 --- /dev/null +++ b/examples/dipeptide-mutation-repex-rest/README.md @@ -0,0 +1,42 @@ +# Barnase-Barstar protein-protein interaction example + +This example is based on the tools and work by Ivy Zhang in https://pubs.acs.org/doi/full/10.1021/acs.jctc.3c00333 + +More info: https://github.com/choderalab/perses-barnase-barstar-paper + +## How to run + +This example assumes that you will be running on an HPC infrastructure using MPI, running with +multiple GPUs. + +### Why MPI? + +Sampling protein-protein interactions for Free Energy calculations is a very computationally costly task, by +parallelizing the replica propagation (lambda windows) using MPI and multiple GPUs a higher throughput can be +achieved. + +### Running environment + +Make sure your environment has a `mpiplus` and `mpi4py` installed in your environment, besides of `perses`. + +### Pipeline + +Please note that in order to run in an MPI environment we have to separate the generation of the Hybrid Topology +with respect to the actual computation parts of the repex algorithm. + +1. Generate HTFs with +```bash +python generate_htfs.py ala_vacuum.pdb 2 THR results_dir +``` +Input pdb file can be found in https://github.com/choderalab/perses/blob/main/perses/data/ala_vacuum.pdb . +Please download the files from the mentioned URL to run this command. + + + +2. Run with MPI (same host with 2 different GPUs) using +```bash +mpiexec -f hostfile -configfile configfile +``` +you may need to adapt the command and the `hostfile` and `configfile` to your MPI environment. We have +previously prepared the config files for practical purposes. How to set up an MPI environment and files +is beyond the scope of this example. diff --git a/examples/dipeptide-mutation-repex-rest/configfile b/examples/dipeptide-mutation-repex-rest/configfile new file mode 100644 index 000000000..e857a8b47 --- /dev/null +++ b/examples/dipeptide-mutation-repex-rest/configfile @@ -0,0 +1,2 @@ +-np 1 -env CUDA_VISIBLE_DEVICES 0 run_repex.py results_dir solvent 36 10000 300 +-np 1 -env CUDA_VISIBLE_DEVICES 1 run_repex.py results_dir solvent 36 10000 300 diff --git a/examples/dipeptide-mutation-repex-rest/generate_htfs.py b/examples/dipeptide-mutation-repex-rest/generate_htfs.py new file mode 100644 index 000000000..8a0c936b0 --- /dev/null +++ b/examples/dipeptide-mutation-repex-rest/generate_htfs.py @@ -0,0 +1,82 @@ +import os +import pickle +import argparse +from pathlib import Path + +import openmm +from openmm import unit, app +from perses.app.relative_point_mutation_setup import PointMutationExecutor +from perses.utils.smallmolecules import render_protein_residue_atom_mapping + +# Read args +parser = argparse.ArgumentParser(description='run equilibration') +parser.add_argument('input_filename', type=str, help='protein file') +parser.add_argument('resid', type=str, help='residue id') +parser.add_argument('mutant_aa', type=str, help='amino acid to mutate to') +parser.add_argument('outdir', type=str, help='output directory') +parser.add_argument('--ligand_input', type=str, help='ligand input file') +parser.add_argument('--is_vacuum', action='store_true', help='whether to generate a vacuum htf') +parser.add_argument('--old_residue', type=str, help='old residue nonstandard name') +args = parser.parse_args() + +# Set parameters for input to `PointMutationExecutor` +forcefield_files = ['amber14/protein.ff14SB.xml', 'amber14/tip3p.xml'] +forcefield_kwargs = {'removeCMMotion': False, 'constraints' : app.HBonds, 'rigidWater': True, 'hydrogenMass' : 3 * unit.amus} + +if not args.is_vacuum: + is_vacuum = False + is_solvated = True + barostat = openmm.MonteCarloBarostat(1.0 * unit.atmosphere, 300 * unit.kelvin, 50) + periodic_forcefield_kwargs = {'nonbondedMethod': app.PME, 'ewaldErrorTolerance': 0.00025} + nonperiodic_forcefield_kwargs = None +else: + is_vacuum = True + is_solvated = False + barostat = None + periodic_forcefield_kwargs = None + nonperiodic_forcefield_kwargs = {'nonbondedMethod': app.NoCutoff} + +conduct_endstate_validation = False +w_lifting = 0.3 * unit.nanometer +generate_unmodified_hybrid_topology_factory = False +generate_rest_capable_hybrid_topology_factory = True + +# Generate htfs +solvent_delivery = PointMutationExecutor(args.input_filename, + '1', + args.resid, + args.mutant_aa, + old_residue=args.old_residue, + is_vacuum=is_vacuum, + is_solvated=is_solvated, + forcefield_files=forcefield_files, + barostat=barostat, + forcefield_kwargs=forcefield_kwargs, + periodic_forcefield_kwargs=periodic_forcefield_kwargs, + nonperiodic_forcefield_kwargs=nonperiodic_forcefield_kwargs, + conduct_endstate_validation=conduct_endstate_validation, + w_lifting=w_lifting, + generate_unmodified_hybrid_topology_factory=generate_unmodified_hybrid_topology_factory, + generate_rest_capable_hybrid_topology_factory=generate_rest_capable_hybrid_topology_factory + ) + +# Saving htfs as pickles +print("Saving htfs as pickles") +apo_rest_htf = solvent_delivery.get_apo_rest_htf() +phase = 'vacuum' if args.is_vacuum else 'apo' + +results_dir = args.outdir + +if not os.path.exists(results_dir): + os.makedirs(results_dir) +with open(os.path.join(args.outdir, f"htf_{phase}.pickle"), "wb") as f: + pickle.dump(apo_rest_htf, f) + +# Render atom map +atom_map_filename = f'{args.outdir}/atom_map.png' +render_protein_residue_atom_mapping(apo_rest_htf._topology_proposal, atom_map_filename) + +# Save pdbs +app.PDBFile.writeFile(apo_rest_htf._topology_proposal.old_topology, apo_rest_htf.old_positions(apo_rest_htf.hybrid_positions), open(os.path.join(results_dir, f"{phase}_old.pdb"), "w"), keepIds=True) +app.PDBFile.writeFile(apo_rest_htf._topology_proposal.new_topology, apo_rest_htf.new_positions(apo_rest_htf.hybrid_positions), open(os.path.join(results_dir, f"{phase}_new.pdb"), "w"), keepIds=True) + diff --git a/examples/dipeptide-mutation-repex-rest/hostfile b/examples/dipeptide-mutation-repex-rest/hostfile new file mode 100644 index 000000000..4114e2510 --- /dev/null +++ b/examples/dipeptide-mutation-repex-rest/hostfile @@ -0,0 +1,2 @@ +node1 +node1 diff --git a/examples/dipeptide-mutation-repex-rest/run_repex.py b/examples/dipeptide-mutation-repex-rest/run_repex.py new file mode 100644 index 000000000..335f479ba --- /dev/null +++ b/examples/dipeptide-mutation-repex-rest/run_repex.py @@ -0,0 +1,113 @@ +import os +import pickle +import argparse +import logging +from pathlib import Path + +from simtk import openmm +from simtk.openmm import unit + +from openmmtools import mcmc +from openmmtools import cache, utils +from openmmtools.multistate import MultiStateReporter + +from perses.dispersed.utils import configure_platform +from perses.samplers.multistate import HybridRepexSampler + +from mdtraj.core.residue_names import _SOLVENT_TYPES + +# Set up logger +_logger = logging.getLogger() +_logger.setLevel(logging.INFO) + +# Configure platform +platform = configure_platform(utils.get_fastest_platform().getName()) +#platform.setPropertyDefaultValue('UseBlockingSync', 'false') + +# Load arguments +parser = argparse.ArgumentParser(description='run repex') +parser.add_argument('dir', type=str, help='path to input/output dir') +parser.add_argument('phase', type=str, help='phase of the simulation to use in storage filename') +parser.add_argument('n_states', type=int, help='number of states') +parser.add_argument('n_cycles', type=int, help='number of iterations to run') +parser.add_argument('t_max', type=int, help='maximum temperature to use for rest scaling') +parser.add_argument('--restraint', type=str, help="the atoms to restrain, if any: 'CA', 'heavy', 'heavy-solvent'") +parser.add_argument('--force_constant', type=float, help='the force constant to use for restraints in kcal/molA^2') +args = parser.parse_args() + +# Load hybrid topology factory +directory_number = Path(args.dir).parts[-2] +htf = pickle.load(open(os.path.join(args.dir, f"{directory_number}_{args.phase}.pickle"), "rb" )) +hybrid_system = htf.hybrid_system +hybrid_positions = htf.hybrid_positions + +# Make sure LRC is set correctly +force_dict = {force.getName(): index for index, force in enumerate(hybrid_system.getForces())} +htf_class_name = htf.__class__.__name__ +custom_force_name = 'CustomNonbondedForce' +nonbonded_force_name = 'NonbondedForce' +if htf_class_name == 'RESTCapableHybridTopologyFactory': + custom_force_name += '_sterics' + nonbonded_force_name += '_sterics' +custom_force = hybrid_system.getForce(force_dict[custom_force_name]) +nonbonded_force = hybrid_system.getForce(force_dict[nonbonded_force_name]) +_logger.info(f"{custom_force_name} use LRC? {custom_force.getUseLongRangeCorrection()}") +_logger.info(f"{nonbonded_force_name} use LRC? {nonbonded_force.getUseDispersionCorrection()}") + +# Add virtual bond for complex phase +if args.phase == 'complex': + chain_A = 0 + chain_B = 2 + chains = list(htf.hybrid_topology.chains) + atom_A = list(chains[chain_A].atoms)[0] + atom_B = list(chains[chain_B].atoms)[0] + force = openmm.CustomBondForce('0') + force.addBond(atom_A.index, atom_B.index, []) + hybrid_system.addForce(force) + _logger.info(f"Added virtual bond between {atom_A} and {atom_B}") + +# Add restraints +if args.restraint is not None: + topology = htf.hybrid_topology + solvent_types = list(_SOLVENT_TYPES) + force_constant = args.force_constant*unit.kilocalories_per_mole/unit.angstrom**2 if args.force_constant is not None else 50*unit.kilocalories_per_mole/unit.angstrom**2 + _logger.info(f"Adding restraint to {args.restraint} atoms with force constant {force_constant}") + + if args.restraint == 'heavy': + atom_indices = [atom.index for atom in topology.atoms if atom.residue.name not in solvent_types and atom.element.name != 'hydrogen'] + elif args.restraint == 'CA': + atom_indices = [atom.index for atom in topology.atoms if atom.residue.name not in solvent_types and atom.name == 'CA'] + elif args.restraint == 'heavy-solvent': + atom_indices = [atom.index for atom in topology.atoms if atom.element.name != 'hydrogen'] + else: + raise Exception("Invalid restraint string specified") + + _logger.info(atom_indices) + custom_cv_force = openmm.CustomCVForce('(K_RMSD/2)*(RMSD)^2') + custom_cv_force.addGlobalParameter('K_RMSD', force_constant * 2) + rmsd_force = openmm.RMSDForce(hybrid_positions, atom_indices) + custom_cv_force.addCollectiveVariable('RMSD', rmsd_force) + hybrid_system.addForce(custom_cv_force) + +# Instantiate sampler +_logger.setLevel(logging.DEBUG) +reporter_file = os.path.join(os.path.join(args.dir, f"{directory_number}_{args.phase}.nc")) +reporter = MultiStateReporter(reporter_file, checkpoint_interval=100) +move = mcmc.LangevinDynamicsMove(timestep= 4.0 * unit.femtoseconds, + collision_rate=1.0 / unit.picosecond, + n_steps=250, + reassign_velocities=False, + constraint_tolerance=1e-06) +sampler = HybridRepexSampler(mcmc_moves=move, + replica_mixing_scheme='swap-all', + hybrid_factory=htf, + online_analysis_interval=None) +sampler.setup(n_states=args.n_states, temperature=300*unit.kelvin, t_max=args.t_max * unit.kelvin, storage_file=reporter, endstates=True) + +# Create context caches +sampler.energy_context_cache = cache.ContextCache(capacity=None, time_to_live=None, platform=platform) +sampler.sampler_context_cache = cache.ContextCache(capacity=None, time_to_live=None, platform=platform) + +# Run simulation +sampler.extend(args.n_cycles) + diff --git a/examples/protein-neq-switching/README.md b/examples/dipeptide-neq-switching/README.md similarity index 100% rename from examples/protein-neq-switching/README.md rename to examples/dipeptide-neq-switching/README.md diff --git a/examples/protein-neq-switching/run_example.py b/examples/dipeptide-neq-switching/run_example.py similarity index 100% rename from examples/protein-neq-switching/run_example.py rename to examples/dipeptide-neq-switching/run_example.py diff --git a/examples/new-cli/README.md b/examples/new-cli/README.md deleted file mode 100644 index a63cb8ce4..000000000 --- a/examples/new-cli/README.md +++ /dev/null @@ -1,125 +0,0 @@ -# New CLI - -## Setup and Overview - -NOTE: This CLI tool is under active development and the API is expected to change! - -After installing `perses` check to see if the CLI tool works with `perses-cli --help`, it should look something like this: - -```bash -$ perses-cli --help -Usage: perses-cli [OPTIONS] - - test - -Options: - --yaml FILE [required] - --platform-name TEXT - --override TEXT - --help Show this message and exit. -``` -The `--yaml` argument is the path to the yaml file. - -If `--platform-name` is used e.g. `--platform-name CUDA` then an error will be raised if the requested platform is unavailable. -This is useful since by default, we attempt to use the fastest platform available. -If there is misconfiguration issue on a GPU node for example, we will fall back to using the CPU which is likely undesirable. -Hence, it is recommended to use `--platform-name CUDA` when running on a system with GPU resources. -Options for `--platform-name` are `Reference`, `CPU`, `CUDA`, and `OpenCL`. - -The `--overrride` option is used to specify and option that will override an option set in the yaml. -For example, if your yaml file contained - -```yaml -old_ligand_index: 0 -new_ligand_index: 1 -trajectory_directory: lig0to1 -``` - -and you wanted to instead use ligand at index 2 for the old and ligand 3 for the new, you would run: - -```bash -$ perses-cli --yaml template.yaml --override old_ligand_index:2 --override new_ligand_index:3 --override trajectory_directory:lig2to3 -``` -This will override the options in the yaml (be sure to change the `trajectory_directory` so you don't overwrite your previous simulation. -Currently only `key:value` parts of the yaml can be overridden i.e. not sequences or lists. - -To view all options ultimately used in the simulation, a file named `perses-$date-$yaml_name.yaml` is created under the simulation/experiment directory. - -The `LOGLEVEL` environment variable is used to control the logging messages printed to the terminal. -Two common methods to set this environmental variable are: -1. Setting the environmental variable for all applications ran in the terminal session -```bash -$ export LOGLEVEL=DEBUG # This will set the log level to DEBUG for all programs ran after this export -$ perses-cli --yaml template.yaml -``` -2. Setting the environmental variable for only one command -```bash -$ LOGLEVEL=DEBUG perses-cli --yaml template.yaml -``` - - -## Example Use Case - -In this example folder we have a protein: [2ZFF](https://www.rcsb.org/structure/2zff) and some ligands which we will use for a series of free energy calculations. -We will use a geometric based atom mapping. -Our yaml file `template.yaml` is setup to do an alchemical transformation from ligand 0 to ligand 1 for the solvent, and complex phase. -We will use a bash loop (see `run_star_map.sh`) to do a star map with 6 different ligands. -We will put the ligand at index 0 at the center of star map with the following bash script: - -```bash -#!/usr/bin/env bash - -set -xeuo pipefail - -old_ligand_idx=0 -for new_ligand_idx in $(seq 1 10) -do - perses-cli --yaml template.yaml --override old_ligand_index:"$old_ligand_idx" --override new_ligand_index:"$new_ligand_idx" --override trajectory_directory:lig"$old_ligand_idx"to"$new_ligand_idx" -done -``` - -This is equivalent to running all of these commands manually: - -```bash -$ perses-cli --yaml template.yaml --override old_ligand_index:0 --override new_ligand_index:1 --override trajectory_directory:lig0to1 -$ perses-cli --yaml template.yaml --override old_ligand_index:0 --override new_ligand_index:2 --override trajectory_directory:lig0to2 -$ perses-cli --yaml template.yaml --override old_ligand_index:0 --override new_ligand_index:3 --override trajectory_directory:lig0to3 -$ perses-cli --yaml template.yaml --override old_ligand_index:0 --override new_ligand_index:4 --override trajectory_directory:lig0to4 -$ perses-cli --yaml template.yaml --override old_ligand_index:0 --override new_ligand_index:5 --override trajectory_directory:lig0to5 -``` - -## Analysis -To analyze the data, we provide a command line tool `analyze-benchmark.py` in the examples directory that can be run as follows: - -```bash -python analyze-benchmark.py -``` -This requires the `ligands.sdf` file to have the experimental data in `` and `` tags. - -So far, both the `ligands.sdf` file and subdirectories with the results must live in the same base directory where this script is run. This will be improved in the future to allow custom paths and filenames. - -## Docker Example - -First, grab the dev image of perses that has the new CLI tool with `docker pull choderalab/perses:dev`. -General docker instructions for using perses and docker can be found [here](https://github.com/choderalab/perses/tree/main/docker#readme). - -The following examples expect a local copy of the perses source tree. - -### Running single edge simulation -To perform a single edge simulation using the provided container, use the following docker command, for example for the `0` to `5` ligand transformation: - -```bash -docker run --rm --gpus device=0 --mount type=bind,source=$HOME/.OpenEye/,target=/openeye/,readonly --mount type=bind,source=$HOME/workdir/repos/perses/examples/,target=/mnt/ -w /mnt/new-cli choderalab/perses:dev perses-cli --yaml template.yaml --override old_ligand_index:0 --override new_ligand_index:5 --override trajectory_directory:lig0to5 -``` -Of importance there are the paths to the OpenEye license file (in this example is `$HOME/.OpenEye/`), path to the examples directory in perses (`$HOME/Projects/perses/examples/`). - -### Running serial star map - -To run the star map in serial using the same container you can use the following docker command (to make it easier to read the command is split across multiple lines but this is not necessary). -```bash -docker run -it --rm --gpus device=0 --mount type=bind,source=$HOME/.OpenEye/,target=/openeye/,readonly \ - --mount type=bind,source=$HOME/repos/perses/examples/,target=/mnt/ \ - -w /mnt/new-cli choderalab/perses:dev bash ./run_star_map.sh -``` - - diff --git a/examples/new-cli/analyze-benchmark.py b/examples/new-cli/analyze-benchmark.py deleted file mode 100644 index 83d7db228..000000000 --- a/examples/new-cli/analyze-benchmark.py +++ /dev/null @@ -1,336 +0,0 @@ -""" -Analyze perses calculations for a benchmark set of ligands annotated with experimental data - -""" - -# SDF filename containing all ligands annotated with experimental data -# Ligands should be annotated with experimental data using the SD tags -# EXP_BINDING_AFFINITY_IN_KCAL_PER_MOL -# EXP_BINDING_AFFINITY_IN_KCAL_PER_MOL_STDERR - -import argparse -import numpy as np - - -def get_perses_realtime_statistics(basepath, trajectory_prefix='out'): - """ - Retrieve contents of perses realtime analysis YAML files for a given perses output directory. - - Parameters - ---------- - basepath : str - Filepath pointing to the output of a single perses transformation - trajectory_prefix : str, optional, default='out' - trajectory_prefix used for output files in setup YAML file - - Returns - ------- - statistics : dict - statistics[phase] is the contents of the analysis YAML - - """ - - statistics = dict() - - import yaml - import os - # TODO: Auto-detect phase names from filenames that are present - for phase in ['vacuum', 'complex', 'solvent']: - filename = f'{basepath}/{trajectory_prefix}-{phase}_real_time_analysis.yaml' - if os.path.exists(filename): - with open(filename, 'rt') as infile: - statistics[phase] = yaml.safe_load(infile) - - return statistics - -def get_molecule_titles(filename): - """ - Get the list of molecule titles (names) from the specified SDF file - - Parameters - ---------- - filename : str - The filename to read molecules from - - Returns - ------- - titles : list of str - List of molecule titles from the provided SDF file - """ - titles = list() - from openeye import oechem - with oechem.oemolistream(filename) as ifs: - oemol = oechem.OEGraphMol() - while oechem.OEReadMolecule(ifs, oemol): - titles.append( oemol.GetTitle() ) - - return titles - -def get_molecule_experimental_data(filename): - """ - Get experimental data for molecules using an SDF file - - The following SD tags will be examined - * `EXP_BINDING_AFFINITY_IN_KCAL_PER_MOL` - * `EXP_BINDING_AFFINITY_IN_KCAL_PER_MOL_STDERR` - - - Parameters - ---------- - filename : str - The filename to read molecules from - - Returns - ------- - graph : networkx.DiGraph - graph.nodes[title] contains the following attributes for the molecule with title 'title': - exp_g_i : the experimental free energy of binding in kT - exp_dg_i : standard error in exp_g_i - - 300 K is assumed for the experimental measurements in converting from kcal/mol to kT - - """ - import networkx as nx - graph = nx.DiGraph() - - from openmm import unit - from openmmtools.constants import kB - kT = kB * 300 * unit.kelvin # thermal energy at 300 K - - from openeye import oechem - with oechem.oemolistream(filename) as ifs: - oemol = oechem.OEGraphMol() - while oechem.OEReadMolecule(ifs, oemol): - title = oemol.GetTitle() - tagname = 'EXP_BINDING_AFFINITY_IN_KCAL_PER_MOL' - if oechem.OEHasSDData(oemol, tagname): - node_data = { - 'exp_g_i' : float(oechem.OEGetSDData(oemol, tagname)) * unit.kilocalories_per_mole / kT, - 'exp_dg_i' : float(oechem.OEGetSDData(oemol, tagname+'_STDERR')) * unit.kilocalories_per_mole / kT - } - - graph.add_node(title, **node_data) - - return graph - -def get_perses_network_results(basepath, trajectory_prefix='out'): - """ - Read real-time statistics for all perses transformations in 'basepath' launched via the perses CLI and build a network of estimated free energies. - - .. todo :: - - * Enable user to specify one or more experimental measurements that can be passed to DiffNet to improve the resulting estimate - - Parameters - ---------- - basepath : str - Filepath pointing to the output of a single perses transformation - trajectory_prefix : str, optional, default='out' - trajectory_prefix used for output files in setup YAML file - - Returns - ------- - graph : networkx.DiGraph() - NetworkX graph containing the estimated free energies of all edges and overall MLE free energy estimate solution. - graph.edges(data=True) will return a list of (i, j, properties) directed i -> j edges with these properties: - 'g_ij' : MBAR free energy estimate for i -> j transformation (in units of kT); negative indicates j should bind more tightly than i - 'g_dij' : standard error uncertainty estimate for g_ij (also in units of kT) - - """ - # Get list of all YAML files generated by the CLI - import glob - yaml_filenames = glob.glob(f'{basepath}/*/perses-*.yaml') - - # Read each transformation summary and assemble the statistics into a graph - import networkx as nx - graph = nx.DiGraph() # graph of free energy estimates - - import yaml - import numpy as np - from rich.progress import track - for filename in track(yaml_filenames, description='[blue]Retrieving results of perses calculations...'): - try: - with open(filename, 'rt') as infile: - perses_input = yaml.safe_load(infile) - except yaml.scanner.ScannerError as e: - # Some files may become corrupted for unknown reasons - print(e) - continue - - # Extract initial and final ligand indices - old_ligand_index = perses_input['old_ligand_index'] - new_ligand_index = perses_input['new_ligand_index'] - path = perses_input['trajectory_directory'] - # Extract names of molecules from the input SDF file used to launch simulations - # NOTE: This requires the ligand SDF file to be present and have the same path name - # TODO: We don't need to do this over and over again if the ligand file is the same - ligand_titles = get_molecule_titles(perses_input['ligand_file']) - old_ligand_title = ligand_titles[old_ligand_index] - new_ligand_title = ligand_titles[new_ligand_index] - - # DEBUG: Exclude charge change and major ring changes (aromatic to non-aromatic) - exclude_list = ['0001_Nuv0252', '487_Nuv0273', '490_Nuv0671'] - if (old_ligand_title in exclude_list) or (new_ligand_title in exclude_list): - continue - - # Retrieve realtime statistics for this edge - statistics = get_perses_realtime_statistics(path, trajectory_prefix=trajectory_prefix) - # Include this edge if both complex and solvent have useful data - if ('solvent' in statistics) and ('complex' in statistics): - # TODO: Extract more statistics about run completion - # NOTE: We will provide an API for making it easier to gather information about overall binding free energy statistics - - # Package up edge attributes - edge_attributes = { - 'g_ij' : statistics['complex'][-1]['mbar_analysis']['free_energy_in_kT'] - statistics['solvent'][-1]['mbar_analysis']['free_energy_in_kT'], - 'g_dij' : np.sqrt(statistics['complex'][-1]['mbar_analysis']['standard_error_in_kT']**2 + statistics['solvent'][-1]['mbar_analysis']['standard_error_in_kT']**2), - } - - graph.add_edge(old_ligand_title, new_ligand_title, **edge_attributes) - - print(f'Read {len(graph.edges)} perses transformations') - - # Use DiffNet maximum likelihood estimator (MLE) to estimate overall absolute free energies of each ligand - # omitting any experimental measurements - # - # https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00528 - from openff.arsenic import stats - g_i, C_ij = stats.mle(graph, factor='g_ij') - - # Populate graph with MLE estimates - dg_i = np.sqrt(np.diag(C_ij)) - for node, g, dg in zip(graph.nodes, g_i, dg_i): - graph.nodes[node]["mle_g_i"] = g - graph.nodes[node]["mle_dg_i"] = dg - - return graph - -def generate_arsenic_plots(experimental_data_graph, perses_graph, arsenic_csv_filename='benchmark.csv', target='benchmark', - relative_plot_filename='relative.pdf', absolute_plot_filename='absolute.pdf'): - """ - Generate an arsenic CSV file and arsenic plots - - .. warning:: The CSV file will be deprecated once arsenic object model is improved. - - Parameters - ---------- - experimental_data_graph : networkx.DiGraph - graph.nodes[title] contains the following attributes for the molecule with title 'title': - exp_g_i : the experimental free energy of binding in kT - exp_dg_i : standard error in exp_g_i - perses_graph : networkx.DiGraph() - NetworkX graph containing the estimated free energies of all edges and overall MLE free energy estimate solution. - graph.edges(data=True) will return a list of (i, j, properties) directed i -> j edges with these properties: - 'g_ij' : MBAR free energy estimate for i -> j transformation (in units of kT); negative indicates j should bind more tightly than i - 'g_dij' : standard error uncertainty estimate for g_ij (also in units of kT) - arsenic_csv_filename : str, optional, default='arsenic.csv' - Path to arsenic CSV input file to be generated - target : str, optional, default='target' - Target name to use in plots - relative_plot_filename : str, optional, default='relative.pdf' - Relative free energy comparison with experiment plot - This plot compares the direct computed edges (without MLE corrections) with experimental free energy differences - absolute_plot_filename : str, optional, default='absolute.pdf' - Absolute free energy comparison with experiment plot - This plot compares the MLE-derived absolute comptued free energies with experimental free energies - with the computed free energies shifted to the experimental mean - """ - # Write arsenic CSV file - with open(arsenic_csv_filename, 'w') as csv_file: - # Experimental block - # print header for block - csv_file.write("# Experimental block\n") - csv_file.write("# Ligand, expt_DG, expt_dDG\n") - # Extract ligand name, expt_DG and expt_dDG from ligands dictionary - for ligand_name, data in experimental_data_graph.nodes(data=True): - csv_file.write(f"{ligand_name}, {data['exp_g_i']}, {data['exp_dg_i']}\n") - - # Calculated block - # print header for block - csv_file.write("# Calculated block\n") - csv_file.write("# Ligand1,Ligand2, calc_DDG, calc_dDDG(MBAR), calc_dDDG(additional)\n") - # Loop through simulation, extract ligand1 and ligand2 indices, convert to names, create string with - # ligand1, ligand2, calc_DDG, calc_dDDG(MBAR), calc_dDDG(additional) - # write string in csv file - for ligand1, ligand2, data in perses_graph.edges(data=True): - csv_file.write( - f"{ligand1}, {ligand2}, {data['g_ij']}, {data['g_dij']}, 0.0\n") # hardcoding additional error as 0.0 - - # Generate comparison plots - from openff.arsenic import plotting, wrangle - - # Generate arsenic plots comparing experimental and calculated free energies - fe = wrangle.FEMap(arsenic_csv_filename) - - # Generate relative plot - print(f'Generating {relative_plot_filename}...') - plotting.plot_DDGs(fe.graph, - target_name=f'{target}', - title=f'Relative binding energies - {target}', - figsize=5, - units='kT', - filename=relative_plot_filename, - ) - - # Generate absolute plot, with experimental data shifted to correct mean - print(f'Generating {absolute_plot_filename}...') - #experimental_mean_dg = np.asarray([node[1]["exp_DG"] for node in fe.graph.nodes(data=True)]).mean() - experimental_mean_dg = np.asarray([data['exp_g_i'] for node, data in experimental_data_graph.nodes(data=True)]).mean() - plotting.plot_DGs(fe.graph, - target_name=f'{target}', - title=f'Absolute binding energies - {target}', - figsize=5, - units='kT', - filename=absolute_plot_filename, - shift=experimental_mean_dg, - ) - -def display_predictions(graph): - """ - Display the predicted free energies in a table. - """ - from rich.console import Console - from rich.table import Table - - table = Table(title="perses free energy estimates (up to additive constant)") - - table.add_column("ligand", justify="left", style="cyan", no_wrap=True) - table.add_column("perses ΔG / kT", justify="centered", style="magenta") - - # Sort ligands - sorted_ligands = list(graph.nodes) - sorted_ligands.sort(key = lambda ligand_name : graph.nodes[ligand_name]['mle_g_i']) - for ligand_name in sorted_ligands: - data = graph.nodes[ligand_name] - table.add_row(ligand_name, f"{data['mle_g_i']:6.1f} ± {data['mle_dg_i']:5.1f}") - - console = Console() - console.print(table) - -if __name__ == '__main__': - - arg_parser = argparse.ArgumentParser(prog='analyze-benchmark.py', - formatter_class=argparse.ArgumentDefaultsHelpFormatter) - arg_parser.add_argument("--base-directory", type=str, help="Base directory where results live", default='.') - arg_parser.add_argument("--ligands-file", type=str, help="Name of the ligands sdf file in the base directory.", - default='ligands.sdf') - args = arg_parser.parse_args() - basepath = args.base_directory - ligands_file = args.ligands_file - # Get molecule experimental data - experimental_data_graph = get_molecule_experimental_data(ligands_file) - - # Get perses free energy estimates and MLE estimates - perses_graph = get_perses_network_results(basepath) - - # Check that we have sufficient data to analyze the graph - if len(perses_graph.nodes) == 0: - raise Exception('No edges have generated sufficient data to compare with experiment yet. Both solvent and complex phases must have provided data to analyze.') - - # Show the predictions - display_predictions(perses_graph) - - # Generate arsenic plots comparing experimental and calculated - arsenic_csv_filename = 'arsenic.csv' # CSV file to generate containing experimental absolute free energies and raw edge computed free energies from perses - target_name = 'benchmark' - generate_arsenic_plots(experimental_data_graph, perses_graph, arsenic_csv_filename=arsenic_csv_filename, target=target_name) diff --git a/examples/new-cli/ligands.sdf b/examples/new-cli/ligands.sdf deleted file mode 100644 index 04e2374bd..000000000 --- a/examples/new-cli/ligands.sdf +++ /dev/null @@ -1,1881 +0,0 @@ -ligand0001 - -OEChem-05082202433D -ITL:ligand0001 - 63 66 0 0 0 0 0 0 0999 V2000 - 11.5693 2.5798 -7.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9902 3.5130 -7.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6355 4.4001 -8.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7995 4.0060 -9.8554 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9419 5.2770 -10.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6893 3.1023 -10.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3858 3.0509 -10.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5718 2.6867 -11.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4935 2.1255 -11.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6222 3.5813 -12.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7426 2.0798 -11.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5628 3.9260 -9.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6833 4.8021 -10.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4147 4.2725 -8.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5036 3.3762 -9.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3131 1.7639 -9.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5265 1.0962 -9.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2517 1.2105 -9.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1144 1.9811 -8.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1761 5.6040 -7.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6957 6.2924 -8.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0370 5.9071 -6.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4440 6.8277 -5.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3643 5.0065 -5.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8574 3.8033 -5.9626 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2659 3.1210 -4.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4107 3.8982 -3.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0844 3.7102 -2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0927 5.0669 -4.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6314 1.8558 -4.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6928 1.3621 -4.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3261 1.9360 -3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4211 0.0832 -4.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2282 -0.1335 -5.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3257 -1.0213 -6.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9463 0.9377 -5.8615 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5530 -0.9173 -3.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0867 -2.2056 -3.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0986 -2.4167 -3.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3579 -3.2142 -2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0277 -2.9680 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4469 -3.7336 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4742 -1.6910 -2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4673 -1.4945 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2338 -0.6558 -3.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6019 0.7188 -3.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5183 0.6663 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9782 1.3925 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8192 1.1500 -4.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0547 -4.4894 -2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2079 -4.4416 -2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3758 -5.6298 -2.7684 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4179 -5.5918 -3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9578 -6.9488 -2.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8715 -7.5447 -3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0310 -6.8741 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2705 -7.6605 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6459 -6.9640 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5978 -8.4260 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2721 -8.3214 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7591 -8.8188 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8825 -9.0602 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9529 -7.5887 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 2 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 45 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 2 0 0 0 0 - 40 50 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 2 0 0 0 0 - 45 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 46 49 1 0 0 0 0 - 50 51 2 0 0 0 0 - 50 52 1 0 0 0 0 - 52 53 1 0 0 0 0 - 52 54 1 0 0 0 0 - 54 55 1 0 0 0 0 - 54 56 1 0 0 0 0 - 54 57 1 0 0 0 0 - 57 58 1 0 0 0 0 - 57 59 1 0 0 0 0 - 57 60 1 0 0 0 0 - 60 61 1 0 0 0 0 - 60 62 1 0 0 0 0 - 60 63 1 0 0 0 0 -M END -> --10.21 - -> -0.1 - -$$$$ -ligand0002 - -OEChem-05082202433D -ITL:3212_Nuv0286_conf1 - 66 69 0 0 0 0 0 0 0999 V2000 - 11.5644 2.5700 -7.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9670 3.5056 -7.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6073 4.4013 -8.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8025 4.0007 -9.8687 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9394 5.2726 -10.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7050 3.0884 -10.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3970 3.0574 -10.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6129 2.7129 -11.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5470 2.1681 -11.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6695 3.6184 -12.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8017 2.0981 -11.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5579 3.9317 -9.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6351 4.8656 -10.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4129 4.1804 -8.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5130 3.4181 -9.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3172 1.7618 -9.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4918 1.1290 -9.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2322 1.1734 -9.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1724 1.9814 -8.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1406 5.6053 -7.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6598 6.2994 -8.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9974 5.9111 -6.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3889 6.8360 -5.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3303 5.0035 -5.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8341 3.8016 -5.9774 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2493 3.1154 -4.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3865 3.8914 -3.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0586 3.7071 -2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0645 5.0600 -4.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6189 1.8516 -4.9277 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6910 1.3603 -4.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3396 1.9350 -3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3987 0.0875 -4.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2025 -0.1327 -5.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2973 -1.0211 -6.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9269 0.9357 -5.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5375 -0.9106 -3.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0739 -2.1965 -3.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0894 -2.4004 -3.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3416 -3.2152 -2.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0138 -2.9593 -2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4300 -3.7294 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4578 -1.6877 -2.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4517 -1.4917 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2193 -0.6515 -3.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5951 0.7292 -3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5816 0.7557 -3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1782 1.4661 -2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5567 1.0508 -4.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0476 -4.4829 -2.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2093 -4.4262 -2.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3763 -5.6319 -2.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4255 -5.6176 -3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0009 -6.9368 -2.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3420 -7.2855 -3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9148 -6.8241 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1030 -7.9697 -1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1990 -7.4639 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7354 -9.0681 -2.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5456 -9.6121 -3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0644 -9.8067 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2144 -8.6280 -3.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7281 -8.5830 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6425 -9.1358 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9660 -7.8116 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0257 -9.2649 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 2 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 45 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 2 0 0 0 0 - 40 50 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 2 0 0 0 0 - 45 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 46 49 1 0 0 0 0 - 50 51 2 0 0 0 0 - 50 52 1 0 0 0 0 - 52 53 1 0 0 0 0 - 52 54 1 0 0 0 0 - 54 55 1 0 0 0 0 - 54 56 1 0 0 0 0 - 54 57 1 0 0 0 0 - 57 58 1 0 0 0 0 - 57 59 1 0 0 0 0 - 57 63 1 0 0 0 0 - 59 60 1 0 0 0 0 - 59 61 1 0 0 0 0 - 59 62 1 0 0 0 0 - 63 64 1 0 0 0 0 - 63 65 1 0 0 0 0 - 63 66 1 0 0 0 0 -M END -> --8.52 - -> -0.1 - -$$$$ -ligand0003 - -OEChem-05082202433D -ITL:ligand0003 - 61 65 0 0 0 0 0 0 0999 V2000 - 13.6990 6.2921 -8.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1806 5.6043 -7.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6392 4.4002 -8.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7986 4.0075 -9.8536 S 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6864 3.1047 -10.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9407 5.2778 -10.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3852 3.0520 -10.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3096 1.7663 -9.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2273 1.1833 -9.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4877 1.1248 -9.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1616 1.9893 -8.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5635 3.9257 -9.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6902 4.7948 -10.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4141 4.2838 -8.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5006 3.3702 -9.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5710 2.6857 -11.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6887 3.5778 -12.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4588 2.0684 -11.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7122 2.1325 -11.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9946 3.5119 -7.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5731 2.5793 -7.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8627 3.8031 -5.9626 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3680 5.0076 -5.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0410 5.9081 -6.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4463 6.8287 -5.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0944 5.0694 -4.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4139 3.8997 -3.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0864 3.7137 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2687 3.1221 -4.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6366 1.8551 -4.9136 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6934 1.3624 -4.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3249 1.9363 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4247 0.0814 -4.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2296 -0.1337 -5.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3247 -1.0208 -6.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9492 0.9376 -5.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5567 -0.9198 -3.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0897 -2.2106 -3.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0983 -2.4206 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3673 -3.2182 -2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0355 -2.9705 -2.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4485 -3.7373 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4801 -1.6923 -2.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4701 -1.4968 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2386 -0.6561 -3.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6049 0.7171 -3.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5209 0.6622 -3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9763 1.3923 -2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8250 1.1470 -4.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0646 -4.4924 -2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2171 -4.4583 -2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3820 -5.6308 -2.7286 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4304 -5.5857 -3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9497 -6.9268 -2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0370 -6.9866 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1981 -7.9257 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7847 -8.6086 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2588 -7.6050 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2571 -8.1048 -3.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3506 -7.9132 -3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8797 -8.9091 -3.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 24 2 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 2 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 2 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 29 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 26 2 0 0 0 0 - 24 25 1 0 0 0 0 - 26 27 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 2 0 0 0 0 - 29 30 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 45 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 2 0 0 0 0 - 40 50 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 2 0 0 0 0 - 45 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 46 49 1 0 0 0 0 - 50 51 2 0 0 0 0 - 50 52 1 0 0 0 0 - 52 53 1 0 0 0 0 - 52 54 1 0 0 0 0 - 54 55 1 0 0 0 0 - 54 56 1 0 0 0 0 - 54 59 1 0 0 0 0 - 56 57 1 0 0 0 0 - 56 58 1 0 0 0 0 - 56 59 1 0 0 0 0 - 59 60 1 0 0 0 0 - 59 61 1 0 0 0 0 -M END -> --12.65 - -> -0.1 - -$$$$ -ligand0004 - -OEChem-05082202433D -ITL:ligand0004 - 60 64 0 0 0 0 0 0 0999 V2000 - 5.4592 0.6532 -3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5446 0.7004 -3.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9071 1.3431 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7748 1.1619 -4.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1601 -0.6881 -3.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4799 -0.9567 -3.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9884 -2.2646 -3.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0058 -2.4636 -4.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2245 -3.2954 -3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9017 -3.0297 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2917 -3.8002 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3828 -1.7303 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3746 -1.5325 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8798 -4.6086 -2.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0399 -4.6162 -2.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1582 -5.7209 -3.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2101 -5.6272 -3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6537 -7.0649 -3.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8618 -7.5457 -3.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4796 -7.5422 -1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2092 -8.3338 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7371 -6.8203 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0391 -7.9605 -1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3370 -7.5199 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8385 -8.9959 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3471 0.0844 -4.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6522 1.3320 -3.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2777 1.8030 -3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5933 1.8317 -4.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8256 0.9483 -5.8879 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0365 -0.1711 -5.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2676 3.1280 -4.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4377 3.9350 -3.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1146 3.7668 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1299 5.0879 -4.1212 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3851 5.0015 -5.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0513 5.8925 -6.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4601 6.8175 -5.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1768 5.5784 -7.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6881 6.2621 -8.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6376 4.3682 -8.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9939 3.4900 -7.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5703 2.5585 -7.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8646 3.7890 -5.9572 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8084 3.9750 -9.8642 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9358 5.2448 -10.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7023 3.0652 -10.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4026 3.0336 -10.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6134 2.7078 -11.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5410 2.1575 -11.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6717 3.6172 -12.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7953 2.1037 -11.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3156 1.7330 -9.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1862 1.9456 -8.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4772 1.1134 -9.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2238 1.1394 -9.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5673 3.9008 -9.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4712 4.0762 -8.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5286 3.4111 -9.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6087 4.8659 -10.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 12 2 0 0 0 0 - 6 7 2 0 0 0 0 - 6 26 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 14 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 14 15 2 0 0 0 0 - 14 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 18 23 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 23 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 25 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 31 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 29 30 2 0 0 0 0 - 29 32 1 0 0 0 0 - 30 31 1 0 0 0 0 - 32 33 2 0 0 0 0 - 32 44 1 0 0 0 0 - 33 34 1 0 0 0 0 - 33 35 1 0 0 0 0 - 35 36 2 0 0 0 0 - 36 37 1 0 0 0 0 - 36 44 1 0 0 0 0 - 37 38 1 0 0 0 0 - 37 39 2 0 0 0 0 - 39 40 1 0 0 0 0 - 39 41 1 0 0 0 0 - 41 42 2 0 0 0 0 - 41 45 1 0 0 0 0 - 42 43 1 0 0 0 0 - 42 44 1 0 0 0 0 - 45 46 2 0 0 0 0 - 45 47 2 0 0 0 0 - 45 48 1 0 0 0 0 - 48 49 1 0 0 0 0 - 48 53 1 0 0 0 0 - 48 57 1 0 0 0 0 - 49 50 1 0 0 0 0 - 49 51 1 0 0 0 0 - 49 52 1 0 0 0 0 - 53 54 1 0 0 0 0 - 53 55 1 0 0 0 0 - 53 56 1 0 0 0 0 - 57 58 1 0 0 0 0 - 57 59 1 0 0 0 0 - 57 60 1 0 0 0 0 -M END -> --12.25 - -> -0.1 - -$$$$ -ligand0005 - -OEChem-05082202433D -ITL:ligand0005 - 63 66 0 0 0 0 0 0 0999 V2000 - 11.5664 2.5669 -7.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9812 3.5019 -7.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6322 4.3887 -8.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8162 3.9947 -9.8583 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9623 5.2654 -10.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7145 3.0863 -10.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4038 3.0419 -10.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6126 2.6932 -11.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5355 2.1331 -11.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6744 3.5955 -12.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7881 2.0925 -11.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5730 3.9098 -9.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6736 4.8197 -10.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4282 4.1989 -8.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5214 3.3784 -9.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3170 1.7456 -9.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5177 1.0962 -9.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2465 1.1801 -9.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1251 1.9593 -8.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1642 5.5949 -7.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6845 6.2840 -8.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0172 5.8992 -6.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4204 6.8209 -5.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3428 4.9975 -5.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8419 3.7931 -5.9688 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2494 3.1113 -4.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3881 3.8880 -3.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0592 3.6972 -2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0693 5.0576 -4.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6173 1.8469 -4.9222 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6842 1.3526 -4.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3172 1.9245 -3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4078 0.0765 -4.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2248 -0.1439 -5.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3281 -1.0338 -6.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9374 0.9286 -5.8639 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5374 -0.9242 -3.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0705 -2.2122 -3.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0886 -2.4137 -3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3383 -3.2252 -2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0353 -4.5089 -2.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1928 -4.4639 -2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3532 -5.6461 -2.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4014 -5.5989 -3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9251 -6.9719 -2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0025 -6.9317 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3035 -7.7054 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7089 -8.7123 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5001 -7.2222 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2239 -7.7622 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5939 -7.8829 -3.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0564 -8.8615 -3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5196 -8.0188 -3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 -7.4867 -4.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0099 -2.9694 -2.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4280 -3.7283 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4643 -1.6907 -2.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4468 -1.4944 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2146 -0.6587 -3.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5875 0.7172 -3.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5055 0.6722 -3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9779 1.3911 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7921 1.1458 -4.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 2 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 59 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 1 0 0 0 0 - 40 55 2 0 0 0 0 - 41 42 2 0 0 0 0 - 41 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 1 0 0 0 0 - 45 46 1 0 0 0 0 - 45 47 1 0 0 0 0 - 45 51 1 0 0 0 0 - 47 48 1 0 0 0 0 - 47 49 1 0 0 0 0 - 47 50 1 0 0 0 0 - 51 52 1 0 0 0 0 - 51 53 1 0 0 0 0 - 51 54 1 0 0 0 0 - 55 56 1 0 0 0 0 - 55 57 1 0 0 0 0 - 57 58 1 0 0 0 0 - 57 59 2 0 0 0 0 - 59 60 1 0 0 0 0 - 60 61 1 0 0 0 0 - 60 62 1 0 0 0 0 - 60 63 1 0 0 0 0 -M END -> --10.30 - -> -0.1 - -$$$$ -ligand0006 - -OEChem-05082202433D -ITL:ligand0006 - 64 68 0 0 0 0 0 0 0999 V2000 - 11.5574 2.5679 -7.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9798 3.5001 -7.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6234 4.3894 -8.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8142 3.9954 -9.8687 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9519 5.2686 -10.5915 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7104 3.0870 -10.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4031 3.0534 -10.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5666 3.9305 -9.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5282 3.4198 -9.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4430 4.1719 -8.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6314 4.8614 -10.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6178 2.7013 -11.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8156 2.0672 -11.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6444 3.6003 -12.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5605 2.1739 -11.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3200 1.7561 -9.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5027 1.1230 -9.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2418 1.1740 -9.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1680 1.9671 -8.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1605 5.5946 -7.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6802 6.2821 -8.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0176 5.8963 -6.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4250 6.8142 -5.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3492 4.9943 -5.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8351 3.7957 -5.9805 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2478 3.1037 -4.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3901 3.8850 -3.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0658 3.6906 -2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0746 5.0523 -4.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6096 1.8450 -4.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6858 1.3461 -4.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3330 1.9267 -3.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4043 0.0731 -4.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2120 -0.1417 -5.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3053 -1.0333 -6.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9192 0.9291 -5.8812 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5382 -0.9249 -3.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0782 -2.2165 -3.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0931 -2.4230 -3.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3468 -3.2384 -2.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0196 -2.9816 -2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4473 -3.7431 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4623 -1.7061 -2.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4611 -1.5106 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2206 -0.6735 -3.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5971 0.7015 -3.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5742 0.7331 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1701 1.4577 -2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5818 0.9986 -4.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0424 -4.5081 -2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1926 -4.4608 -2.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3817 -5.6603 -2.7818 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4487 -5.6571 -3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9939 -6.9548 -2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9835 -6.9328 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0533 -7.8998 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5655 -8.5575 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2032 -7.4133 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7375 -8.5918 -3.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7534 -9.6819 -3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9373 -8.1899 -3.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9385 -7.9156 -3.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7253 -7.5005 -4.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6881 -8.6957 -3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 2 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 45 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 2 0 0 0 0 - 40 50 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 2 0 0 0 0 - 45 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 46 49 1 0 0 0 0 - 50 51 2 0 0 0 0 - 50 52 1 0 0 0 0 - 52 53 1 0 0 0 0 - 52 54 1 0 0 0 0 - 54 55 1 0 0 0 0 - 54 56 1 0 0 0 0 - 54 62 1 0 0 0 0 - 56 57 1 0 0 0 0 - 56 58 1 0 0 0 0 - 56 59 1 0 0 0 0 - 59 60 1 0 0 0 0 - 59 61 1 0 0 0 0 - 59 62 1 0 0 0 0 - 62 63 1 0 0 0 0 - 62 64 1 0 0 0 0 -M END -> --11.00 - -> -0.1 - -$$$$ -ligand0007 - -OEChem-05082202433D -ITL:ligand0007 - 57 60 0 0 0 0 0 0 0999 V2000 - 11.5668 2.5821 -7.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9872 3.5148 -7.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6338 4.4024 -8.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8039 4.0094 -9.8606 S 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6949 3.1064 -10.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9490 5.2800 -10.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3897 3.0528 -10.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3097 1.7662 -9.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2256 1.1813 -9.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4844 1.1286 -9.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1646 1.9879 -8.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5644 3.9255 -9.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6785 4.8122 -10.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4171 4.2555 -8.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5079 3.3805 -9.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5834 2.6887 -11.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6903 3.5821 -12.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4791 2.0829 -11.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7322 2.1249 -11.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1716 5.6071 -7.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6919 6.2957 -8.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0316 5.9095 -6.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4375 6.8306 -5.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3581 5.0083 -5.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8532 3.8048 -5.9696 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2625 3.1224 -4.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4056 3.8997 -3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0797 3.7097 -2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0871 5.0691 -4.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6287 1.8573 -4.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6972 1.3591 -4.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3312 1.9310 -3.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4208 0.0831 -4.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2272 -0.1324 -5.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3227 -1.0185 -6.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9418 0.9407 -5.8694 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5540 -0.9183 -3.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0882 -2.2083 -3.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1006 -2.4168 -3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3560 -3.2198 -2.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0461 -4.5031 -2.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2017 -4.4770 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3541 -5.6352 -2.7619 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4037 -5.5880 -3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9131 -6.9493 -2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1847 -7.7249 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7938 -7.1129 -3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2088 -7.0593 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0267 -2.9668 -2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4424 -3.7307 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4733 -1.6886 -2.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4646 -1.4928 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2333 -0.6555 -3.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6026 0.7199 -3.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5196 0.6696 -3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9848 1.3950 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8144 1.1477 -4.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 2 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 53 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 1 0 0 0 0 - 40 49 2 0 0 0 0 - 41 42 2 0 0 0 0 - 41 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 1 0 0 0 0 - 45 46 1 0 0 0 0 - 45 47 1 0 0 0 0 - 45 48 1 0 0 0 0 - 49 50 1 0 0 0 0 - 49 51 1 0 0 0 0 - 51 52 1 0 0 0 0 - 51 53 2 0 0 0 0 - 53 54 1 0 0 0 0 - 54 55 1 0 0 0 0 - 54 56 1 0 0 0 0 - 54 57 1 0 0 0 0 -M END -> --11.21 - -> -0.1 - -$$$$ -ligand0008 - -OEChem-05082202433D -ITL:ligand0008 - 60 63 0 0 0 0 0 0 0999 V2000 - 11.5671 2.5812 -7.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9879 3.5142 -7.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6349 4.4005 -8.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7989 4.0058 -9.8560 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9417 5.2772 -10.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6898 3.1014 -10.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3859 3.0513 -10.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5716 2.6865 -11.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4933 2.1251 -11.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6236 3.5812 -12.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7418 2.0804 -11.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5627 3.9265 -9.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6762 4.8083 -10.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4180 4.2625 -8.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5056 3.3812 -9.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3135 1.7643 -9.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5291 1.0949 -9.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2540 1.2135 -9.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1122 1.9819 -8.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1759 5.6044 -7.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6952 6.2927 -8.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0356 5.9081 -6.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4432 6.8283 -5.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3638 5.0067 -5.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8570 3.8038 -5.9632 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2643 3.1214 -4.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4082 3.8979 -3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0817 3.7116 -2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0920 5.0660 -4.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6310 1.8560 -4.9168 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6918 1.3632 -4.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3293 1.9358 -3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4223 0.0835 -4.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2269 -0.1327 -5.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3262 -1.0213 -6.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9460 0.9380 -5.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5545 -0.9167 -3.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0889 -2.2052 -3.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1030 -2.4150 -3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3584 -3.2109 -2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0549 -4.4872 -2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2107 -4.4506 -2.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3699 -5.6267 -2.7544 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4078 -5.5846 -3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9383 -6.9488 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0335 -6.9250 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6379 -7.2958 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4700 -7.9378 -3.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8844 -8.9261 -3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3856 -8.0289 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7789 -7.6317 -4.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0247 -2.9684 -2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4444 -3.7305 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4715 -1.6900 -2.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4666 -1.4928 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2343 -0.6547 -3.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6021 0.7198 -3.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5184 0.6673 -3.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9785 1.3935 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8193 1.1509 -4.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 2 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 56 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 1 0 0 0 0 - 40 52 2 0 0 0 0 - 41 42 2 0 0 0 0 - 41 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 1 0 0 0 0 - 45 46 1 0 0 0 0 - 45 47 1 0 0 0 0 - 45 48 1 0 0 0 0 - 48 49 1 0 0 0 0 - 48 50 1 0 0 0 0 - 48 51 1 0 0 0 0 - 52 53 1 0 0 0 0 - 52 54 1 0 0 0 0 - 54 55 1 0 0 0 0 - 54 56 2 0 0 0 0 - 56 57 1 0 0 0 0 - 57 58 1 0 0 0 0 - 57 59 1 0 0 0 0 - 57 60 1 0 0 0 0 -M END -> --11.59 - -> -0.1 - -$$$$ -ligand0009 - -OEChem-05082202433D -ITL:ligand0009 - 58 62 0 0 0 0 0 0 0999 V2000 - 16.5188 3.4266 -9.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5578 3.9207 -9.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4462 4.1099 -8.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6114 4.8817 -10.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3911 3.0580 -10.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6044 2.7227 -11.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7859 2.1217 -11.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6690 3.6325 -12.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5335 2.1687 -11.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2994 1.7598 -9.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4617 1.1426 -9.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2050 1.1616 -9.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1682 1.9738 -8.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8017 4.0098 -9.8692 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9519 5.2829 -10.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6992 3.1025 -10.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6158 4.3985 -8.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1455 5.6063 -7.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6579 6.3010 -8.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0036 5.9109 -6.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3991 6.8364 -5.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3374 5.0052 -5.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8422 3.7964 -5.9779 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9793 3.5045 -7.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5614 2.5669 -7.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2603 3.1104 -4.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3950 3.8910 -3.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0639 3.7022 -2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0624 5.0672 -4.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6334 1.8460 -4.9213 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6708 1.3820 -4.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2789 1.9807 -3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3950 0.1048 -4.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2542 -0.1603 -5.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3721 -1.0652 -6.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9760 0.9029 -5.8359 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4919 -0.8075 -3.8306 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9733 -2.1144 -3.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0090 -2.2520 -3.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2436 -3.0954 -3.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8995 -2.7719 -2.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2562 -3.5249 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4414 -1.5063 -2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4473 -1.2723 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2521 -0.4325 -3.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8263 0.7170 -3.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9161 -4.3393 -2.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1348 -4.4193 -2.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0965 -5.3831 -2.5742 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1113 -5.2943 -2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5293 -6.6106 -1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5492 -6.6427 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5379 -7.4168 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9085 -7.9535 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5458 -6.9884 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0082 -7.9065 -2.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3495 -7.8318 -3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6948 -8.7509 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 14 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 14 15 2 0 0 0 0 - 14 16 2 0 0 0 0 - 14 17 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 24 2 0 0 0 0 - 18 19 1 0 0 0 0 - 18 20 2 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 29 2 0 0 0 0 - 23 24 1 0 0 0 0 - 23 26 1 0 0 0 0 - 24 25 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 1 0 0 0 0 - 37 45 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 2 0 0 0 0 - 40 41 1 0 0 0 0 - 40 47 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 2 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 1 0 0 0 0 - 45 46 2 0 0 0 0 - 47 48 2 0 0 0 0 - 47 49 1 0 0 0 0 - 49 50 1 0 0 0 0 - 49 51 1 0 0 0 0 - 51 52 1 0 0 0 0 - 51 53 1 0 0 0 0 - 51 56 1 0 0 0 0 - 53 54 1 0 0 0 0 - 53 55 1 0 0 0 0 - 53 56 1 0 0 0 0 - 56 57 1 0 0 0 0 - 56 58 1 0 0 0 0 -M END -> --6.42 - -> -0.1 - -$$$$ -ligand0010 - -OEChem-05082202433D -ITL:ligand0010 - 64 68 0 0 0 0 0 0 0999 V2000 - 11.5361 2.5995 -7.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9633 3.5289 -7.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6176 4.4125 -8.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8065 4.0176 -9.8715 S 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6996 3.1173 -10.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9648 5.2902 -10.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3913 3.0566 -10.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2935 1.7644 -9.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1951 1.1590 -9.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4479 1.1470 -9.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1739 1.9837 -8.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5555 3.9233 -9.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6296 4.8634 -10.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4107 4.1618 -8.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5169 3.4169 -9.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6113 2.7155 -11.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6704 3.6188 -12.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5458 2.1713 -11.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8062 2.1021 -11.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1512 5.6162 -7.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6706 6.3052 -8.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0099 5.9175 -6.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4229 6.8349 -5.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3387 5.0176 -5.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8310 3.8166 -5.9834 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2421 3.1308 -4.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3903 3.9037 -3.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0677 3.7081 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0691 5.0750 -4.1167 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6136 1.8659 -4.9428 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6965 1.3633 -4.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3415 1.9262 -3.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4262 0.0890 -4.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2289 -0.1311 -5.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3300 -1.0278 -6.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9226 0.9529 -5.8935 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5691 -0.9071 -3.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1153 -2.1886 -3.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1307 -2.3979 -3.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3913 -3.1893 -2.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0562 -2.9233 -2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4789 -3.6525 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4908 -1.6556 -2.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4860 -1.4501 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2465 -0.6406 -3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6127 0.7277 -3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5303 0.6885 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0142 1.4264 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8073 1.1271 -4.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0893 -4.4773 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2235 -4.4535 -2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4285 -5.6212 -2.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3374 -5.5828 -3.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5374 -5.6981 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1565 -4.7146 -4.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3872 -6.3493 -4.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9797 -6.9327 -2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0664 -6.9922 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2494 -7.9344 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8569 -8.5951 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3117 -7.6183 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2921 -8.1429 -3.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3034 -8.1784 -3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9464 -8.9181 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 2 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 45 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 2 0 0 0 0 - 40 50 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 2 0 0 0 0 - 45 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 46 49 1 0 0 0 0 - 50 51 2 0 0 0 0 - 50 52 1 0 0 0 0 - 52 53 1 0 0 0 0 - 52 57 1 0 0 0 0 - 53 54 1 0 0 0 0 - 53 55 1 0 0 0 0 - 53 56 1 0 0 0 0 - 57 58 1 0 0 0 0 - 57 59 1 0 0 0 0 - 57 62 1 0 0 0 0 - 59 60 1 0 0 0 0 - 59 61 1 0 0 0 0 - 59 62 1 0 0 0 0 - 62 63 1 0 0 0 0 - 62 64 1 0 0 0 0 -M END -> --9.00 - -> -0.1 - -$$$$ -ligand0011 - -OEChem-05082202433D -ITL:ligand0011 - 55 60 0 0 0 0 0 0 0999 V2000 - 12.5925 6.7874 -6.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1288 5.8485 -6.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0993 5.9803 -5.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3378 5.4904 -7.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7203 6.3842 -8.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1538 4.2087 -8.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4578 3.7765 -9.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6284 3.8388 -10.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8360 4.0220 -9.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8977 4.2476 -11.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5991 4.4990 -9.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4220 2.6245 -9.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9073 2.1930 -8.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2093 1.9224 -10.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3387 3.2299 -7.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8885 2.2890 -7.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4267 3.0293 -7.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9750 3.6387 -5.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2689 3.0766 -4.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3380 3.9787 -3.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9315 3.8903 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0047 5.0695 -4.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3781 4.8539 -5.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6358 1.8150 -4.9192 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6961 1.3248 -4.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3423 1.8980 -3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4052 0.0568 -4.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2083 -0.1597 -5.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2940 -1.0442 -6.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9317 0.9074 -5.8821 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5367 -0.9395 -3.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2167 -0.6743 -3.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5904 0.7036 -3.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5165 0.6713 -3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0256 1.3948 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7477 1.1034 -4.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4609 -1.7050 -2.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4533 -1.5066 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0152 -2.9852 -2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4317 -3.7453 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3450 -3.2403 -2.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0749 -2.2249 -3.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0926 -2.4260 -3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0493 -4.5144 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2039 -4.4666 -2.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3777 -5.6588 -2.7726 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4351 -5.6205 -3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9496 -6.9502 -2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0356 -7.0059 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2108 -7.9464 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2851 -7.6144 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8086 -8.6288 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2524 -8.1316 -3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8856 -8.9215 -3.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3395 -7.9489 -3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 23 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 15 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 12 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 15 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 23 1 0 0 0 0 - 19 20 1 0 0 0 0 - 19 24 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 30 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 27 28 1 0 0 0 0 - 27 31 1 0 0 0 0 - 28 29 1 0 0 0 0 - 28 30 2 0 0 0 0 - 31 32 2 0 0 0 0 - 31 42 1 0 0 0 0 - 32 33 1 0 0 0 0 - 32 37 1 0 0 0 0 - 33 34 1 0 0 0 0 - 33 35 1 0 0 0 0 - 33 36 1 0 0 0 0 - 37 38 1 0 0 0 0 - 37 39 2 0 0 0 0 - 39 40 1 0 0 0 0 - 39 41 1 0 0 0 0 - 41 42 2 0 0 0 0 - 41 44 1 0 0 0 0 - 42 43 1 0 0 0 0 - 44 45 2 0 0 0 0 - 44 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 48 49 1 0 0 0 0 - 48 50 1 0 0 0 0 - 48 53 1 0 0 0 0 - 50 51 1 0 0 0 0 - 50 52 1 0 0 0 0 - 50 53 1 0 0 0 0 - 53 54 1 0 0 0 0 - 53 55 1 0 0 0 0 -M END -> --10.93 - -> -0.1 - -$$$$ -ligand0012 - -OEChem-05082202433D -ITL:ligand0012 - 48 52 0 0 0 0 0 0 0999 V2000 - 12.5734 6.8171 -6.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1030 5.8723 -6.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0748 5.9807 -5.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3060 5.5280 -7.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8703 6.3372 -8.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8650 4.3505 -8.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0443 4.1640 -9.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1633 3.3123 -7.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7525 2.3961 -7.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2163 3.1097 -7.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9043 3.6739 -5.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2629 3.0829 -4.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3734 3.9731 -3.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0084 3.8752 -2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0429 5.0626 -4.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3566 4.8730 -5.4562 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6325 1.8206 -4.9231 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6915 1.3350 -4.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3349 1.9090 -3.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4049 0.0642 -4.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2137 -0.1568 -5.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3067 -1.0442 -6.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9370 0.9104 -5.8819 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5384 -0.9334 -3.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2182 -0.6711 -3.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5903 0.7072 -3.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5103 0.6629 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9889 1.3855 -2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7874 1.1307 -4.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4608 -1.7045 -2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4540 -1.5069 -2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0168 -2.9813 -2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4342 -3.7440 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3461 -3.2297 -2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0749 -2.2192 -3.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0895 -2.4261 -3.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0498 -4.5010 -2.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2093 -4.4557 -2.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3707 -5.6453 -2.7476 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4235 -5.6077 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9374 -6.9391 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0228 -7.0031 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1859 -7.9306 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2567 -7.6013 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7777 -8.6105 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2432 -8.1167 -3.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8700 -8.9140 -3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3376 -7.9309 -3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 16 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 16 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 17 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 23 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 20 2 0 0 0 0 - 20 21 1 0 0 0 0 - 20 24 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 2 0 0 0 0 - 24 25 2 0 0 0 0 - 24 35 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 30 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 32 2 0 0 0 0 - 32 33 1 0 0 0 0 - 32 34 1 0 0 0 0 - 34 35 2 0 0 0 0 - 34 37 1 0 0 0 0 - 35 36 1 0 0 0 0 - 37 38 2 0 0 0 0 - 37 39 1 0 0 0 0 - 39 40 1 0 0 0 0 - 39 41 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 41 46 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 1 0 0 0 0 - 43 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 1 0 0 0 0 -M END -> --11.26 - -> -0.1 - -$$$$ -ligand0013 - -OEChem-05082202433D -ITL:ligand0013 - 52 55 0 0 0 0 0 0 0999 V2000 - 11.5803 2.5662 -7.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9909 3.5033 -7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6286 4.3964 -8.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8035 4.0007 -9.8561 S 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7004 3.0897 -10.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9431 5.2721 -10.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3932 3.0558 -10.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3150 1.7622 -9.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2348 1.1797 -9.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4938 1.1226 -9.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1615 1.9774 -8.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5610 3.9300 -9.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6714 4.8231 -10.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4126 4.2537 -8.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5057 3.3887 -9.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5942 2.7039 -11.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6985 3.6023 -12.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4932 2.1025 -11.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7483 2.1377 -11.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1638 5.6019 -7.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6828 6.2924 -8.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0240 5.9055 -6.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4263 6.8283 -5.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3534 5.0027 -5.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8512 3.7966 -5.9657 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2612 3.1154 -4.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4010 3.8972 -3.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0749 3.7072 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0749 5.0693 -4.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6340 1.8461 -4.9175 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6980 1.3517 -4.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3301 1.9261 -3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4234 0.0740 -4.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2333 -0.1456 -5.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3305 -1.0359 -6.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9515 0.9261 -5.8611 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5534 -0.9244 -3.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0886 -2.2105 -3.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0968 -2.4270 -3.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3595 -3.2218 -2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0187 -2.9721 -2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4294 -3.7474 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4666 -1.6916 -2.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4481 -1.5023 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2305 -0.6571 -3.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6011 0.7194 -3.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5168 0.6734 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9879 1.4021 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8179 1.1330 -4.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0357 -4.5163 -2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2216 -4.4652 -2.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3905 -5.5843 -2.6280 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 2 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 45 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 2 0 0 0 0 - 40 50 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 2 0 0 0 0 - 45 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 46 49 1 0 0 0 0 - 50 51 2 0 0 0 0 - 50 52 1 0 0 0 0 -M CHG 1 52 -1 -M END -> --7.87 - -> -0.1 - -$$$$ -ligand0014 - -OEChem-05082202433D -ITL:3260_Nuv0101_conf1 - 60 63 0 0 0 0 0 0 0999 V2000 - 11.5636 2.5889 -7.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9824 3.5229 -7.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6318 4.4079 -8.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8140 4.0070 -9.8716 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9640 5.2781 -10.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7115 3.1031 -10.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4015 3.0510 -10.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6039 2.6913 -11.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5274 2.1302 -11.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6595 3.5862 -12.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7806 2.0834 -11.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5691 3.9246 -9.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6675 4.8298 -10.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4228 4.2210 -8.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5207 3.3947 -9.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3153 1.7615 -9.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4989 1.1208 -9.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2361 1.1813 -9.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1529 1.9814 -8.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1664 5.6134 -7.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6859 6.3021 -8.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0272 5.9164 -6.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4329 6.8362 -5.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3561 5.0146 -5.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8511 3.8112 -5.9814 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2649 3.1280 -4.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4088 3.9016 -3.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0859 3.7061 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0885 5.0731 -4.1165 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6349 1.8625 -4.9375 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7092 1.3618 -4.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3478 1.9310 -3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4314 0.0905 -4.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2411 -0.1256 -5.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3422 -1.0114 -6.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9496 0.9502 -5.8862 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5604 -0.9148 -3.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1113 -2.1934 -3.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1185 -2.4040 -3.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3841 -3.1932 -2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0516 -2.9284 -2.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5170 -3.5558 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5001 -1.6481 -2.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5170 -1.4292 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2462 -0.6399 -3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6162 0.7433 -3.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5336 0.7002 -3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0130 1.4282 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8153 1.1692 -4.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0689 -4.4810 -2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2225 -4.4858 -2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3940 -5.6322 -2.6952 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9967 -6.9366 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0731 -6.9220 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8097 -7.2936 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6027 -7.6804 -3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0929 -5.6864 -3.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3068 -5.0071 -2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3379 -5.6414 -4.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6726 -6.6057 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 2 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 45 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 2 0 0 0 0 - 40 50 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 2 0 0 0 0 - 45 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 46 49 1 0 0 0 0 - 50 51 2 0 0 0 0 - 50 52 1 0 0 0 0 - 52 53 1 0 0 0 0 - 52 57 1 0 0 0 0 - 53 54 1 0 0 0 0 - 53 55 1 0 0 0 0 - 53 56 1 0 0 0 0 - 57 58 1 0 0 0 0 - 57 59 1 0 0 0 0 - 57 60 1 0 0 0 0 -M END -> --9.21 - -> -0.1 - -$$$$ diff --git a/examples/new-cli/ripk2_receptor.pdb b/examples/new-cli/ripk2_receptor.pdb deleted file mode 100644 index bef9a86fe..000000000 --- a/examples/new-cli/ripk2_receptor.pdb +++ /dev/null @@ -1,4533 +0,0 @@ -TITLE pRIPK2_NV-I099 -REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 -REMARK 888 -REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) -ATOM 1 CH3 ACE A 4 4.888 -15.610 22.438 1.00 0.00 C -ATOM 2 C ACE A 4 4.536 -15.007 21.086 1.00 0.00 C -ATOM 3 O ACE A 4 3.355 -14.917 20.757 1.00 0.00 O -ATOM 4 1H ACE A 4 3.987 -15.905 22.978 1.00 0.00 H -ATOM 5 2H ACE A 4 5.514 -16.492 22.311 1.00 0.00 H -ATOM 6 3H ACE A 4 5.429 -14.886 23.047 1.00 0.00 H -ATOM 7 N ALA A 5 5.561 -14.603 20.313 1.00160.41 N -ATOM 8 CA ALA A 5 5.454 -13.968 18.993 1.00151.95 C -ATOM 9 C ALA A 5 4.710 -12.622 19.067 1.00158.68 C -ATOM 10 O ALA A 5 3.479 -12.593 19.028 1.00160.26 O -ATOM 11 CB ALA A 5 4.810 -14.931 17.974 1.00143.13 C -ATOM 12 H1 ALA A 5 6.502 -14.720 20.658 1.00160.41 H -ATOM 13 HA ALA A 5 6.475 -13.773 18.660 1.00151.95 H -ATOM 14 HB1 ALA A 5 4.815 -14.494 16.975 1.00143.13 H -ATOM 15 HB2 ALA A 5 5.363 -15.868 17.919 1.00143.13 H -ATOM 16 HB3 ALA A 5 3.775 -15.173 18.215 1.00143.13 H -ATOM 17 N ILE A 6 5.481 -11.534 19.212 1.00156.20 N -ATOM 18 CA ILE A 6 4.963 -10.186 19.447 1.00136.66 C -ATOM 19 C ILE A 6 4.616 -9.531 18.093 1.00126.37 C -ATOM 20 O ILE A 6 5.519 -9.128 17.359 1.00132.25 O -ATOM 21 CB ILE A 6 6.006 -9.305 20.202 1.00136.70 C -ATOM 22 CG1 ILE A 6 6.691 -10.039 21.381 1.00138.75 C -ATOM 23 CG2 ILE A 6 5.397 -7.967 20.670 1.00138.36 C -ATOM 24 CD1 ILE A 6 5.746 -10.772 22.346 1.00140.32 C -ATOM 25 H ILE A 6 6.485 -11.629 19.225 1.00156.20 H -ATOM 26 HA ILE A 6 4.057 -10.247 20.053 1.00136.66 H -ATOM 27 HB ILE A 6 6.817 -9.051 19.517 1.00136.70 H -ATOM 28 HG13 ILE A 6 7.313 -9.339 21.940 1.00138.75 H -ATOM 29 HG12 ILE A 6 7.391 -10.772 20.979 1.00138.75 H -ATOM 30 HG21 ILE A 6 6.138 -7.362 21.193 1.00138.36 H -ATOM 31 HG22 ILE A 6 5.036 -7.371 19.834 1.00138.36 H -ATOM 32 HG23 ILE A 6 4.559 -8.124 21.349 1.00138.36 H -ATOM 33 HD11 ILE A 6 6.200 -10.861 23.332 1.00140.32 H -ATOM 34 HD12 ILE A 6 4.800 -10.247 22.468 1.00140.32 H -ATOM 35 HD13 ILE A 6 5.525 -11.782 22.000 1.00140.32 H -ATOM 36 N CYS A 7 3.313 -9.487 17.770 1.00124.48 N -ATOM 37 CA CYS A 7 2.794 -9.023 16.479 1.00121.56 C -ATOM 38 C CYS A 7 2.675 -7.490 16.413 1.00116.87 C -ATOM 39 O CYS A 7 2.548 -6.828 17.443 1.00109.43 O -ATOM 40 CB CYS A 7 1.426 -9.668 16.169 1.00120.53 C -ATOM 41 SG CYS A 7 1.641 -11.415 15.729 1.00133.04 S -ATOM 42 H CYS A 7 2.629 -9.846 18.420 1.00124.48 H -ATOM 43 HA CYS A 7 3.494 -9.325 15.697 1.00121.56 H -ATOM 44 HB3 CYS A 7 0.941 -9.179 15.325 1.00120.53 H -ATOM 45 HB2 CYS A 7 0.748 -9.583 17.019 1.00120.53 H -ATOM 46 HG CYS A 7 2.043 -11.819 16.937 1.00133.04 H -ATOM 47 N SER A 8 2.679 -6.973 15.176 1.00120.50 N -ATOM 48 CA SER A 8 2.417 -5.577 14.840 1.00125.86 C -ATOM 49 C SER A 8 1.620 -5.552 13.537 1.00122.34 C -ATOM 50 O SER A 8 2.131 -6.011 12.514 1.00138.92 O -ATOM 51 CB SER A 8 3.744 -4.797 14.701 1.00132.07 C -ATOM 52 OG SER A 8 3.544 -3.492 14.185 1.00130.64 O -ATOM 53 H SER A 8 2.791 -7.590 14.385 1.00120.50 H -ATOM 54 HA SER A 8 1.816 -5.112 15.623 1.00125.86 H -ATOM 55 HB3 SER A 8 4.432 -5.322 14.038 1.00132.07 H -ATOM 56 HB2 SER A 8 4.238 -4.718 15.670 1.00132.07 H -ATOM 57 HG SER A 8 3.206 -3.558 13.289 1.00130.64 H -ATOM 58 N ALA A 9 0.414 -4.964 13.588 1.00117.35 N -ATOM 59 CA ALA A 9 -0.358 -4.627 12.398 1.00106.86 C -ATOM 60 C ALA A 9 0.377 -3.553 11.586 1.00 96.37 C -ATOM 61 O ALA A 9 0.869 -2.578 12.156 1.00 88.54 O -ATOM 62 CB ALA A 9 -1.756 -4.141 12.809 1.00114.22 C -ATOM 63 H ALA A 9 0.065 -4.605 14.464 1.00117.35 H -ATOM 64 HA ALA A 9 -0.471 -5.528 11.793 1.00106.86 H -ATOM 65 HB1 ALA A 9 -2.358 -3.894 11.934 1.00114.22 H -ATOM 66 HB2 ALA A 9 -2.291 -4.910 13.365 1.00114.22 H -ATOM 67 HB3 ALA A 9 -1.705 -3.251 13.437 1.00114.22 H -ATOM 68 N LEU A 10 0.438 -3.765 10.269 1.00 90.34 N -ATOM 69 CA LEU A 10 0.948 -2.796 9.309 1.00 85.44 C -ATOM 70 C LEU A 10 -0.126 -1.696 9.147 1.00 87.78 C -ATOM 71 O LEU A 10 -1.265 -2.060 8.849 1.00100.19 O -ATOM 72 CB LEU A 10 1.195 -3.585 8.006 1.00 87.26 C -ATOM 73 CG LEU A 10 1.898 -2.813 6.877 1.00 92.87 C -ATOM 74 CD1 LEU A 10 3.353 -2.429 7.223 1.00 93.08 C -ATOM 75 CD2 LEU A 10 1.811 -3.589 5.553 1.00 98.79 C -ATOM 76 H LEU A 10 0.019 -4.596 9.878 1.00 90.34 H -ATOM 77 HA LEU A 10 1.896 -2.416 9.683 1.00 85.44 H -ATOM 78 HB3 LEU A 10 0.239 -3.967 7.646 1.00 87.26 H -ATOM 79 HB2 LEU A 10 1.796 -4.469 8.229 1.00 87.26 H -ATOM 80 HG LEU A 10 1.324 -1.902 6.732 1.00 92.87 H -ATOM 81 HD11 LEU A 10 3.536 -1.373 7.028 1.00 93.08 H -ATOM 82 HD12 LEU A 10 3.601 -2.615 8.266 1.00 93.08 H -ATOM 83 HD13 LEU A 10 4.070 -2.994 6.631 1.00 93.08 H -ATOM 84 HD21 LEU A 10 1.783 -2.902 4.708 1.00 98.79 H -ATOM 85 HD22 LEU A 10 2.656 -4.262 5.416 1.00 98.79 H -ATOM 86 HD23 LEU A 10 0.911 -4.201 5.494 1.00 98.79 H -ATOM 87 N PRO A 11 0.205 -0.402 9.387 1.00 89.91 N -ATOM 88 CA PRO A 11 -0.755 0.711 9.224 1.00 87.28 C -ATOM 89 C PRO A 11 -1.495 0.708 7.880 1.00 96.01 C -ATOM 90 O PRO A 11 -0.850 0.533 6.849 1.00 96.38 O -ATOM 91 CB PRO A 11 0.118 1.971 9.352 1.00 93.00 C -ATOM 92 CG PRO A 11 1.268 1.544 10.241 1.00 97.42 C -ATOM 93 CD PRO A 11 1.511 0.099 9.826 1.00 96.05 C -ATOM 94 HA PRO A 11 -1.463 0.663 10.053 1.00 87.28 H -ATOM 95 HB3 PRO A 11 -0.427 2.821 9.763 1.00 93.00 H -ATOM 96 HB2 PRO A 11 0.518 2.277 8.384 1.00 93.00 H -ATOM 97 HG3 PRO A 11 0.946 1.573 11.282 1.00 97.42 H -ATOM 98 HG2 PRO A 11 2.151 2.177 10.144 1.00 97.42 H -ATOM 99 HD2 PRO A 11 2.205 0.051 8.987 1.00 96.05 H -ATOM 100 HD3 PRO A 11 1.932 -0.463 10.659 1.00 96.05 H -ATOM 101 N THR A 12 -2.824 0.887 7.918 1.00107.91 N -ATOM 102 CA THR A 12 -3.601 1.127 6.706 1.00106.88 C -ATOM 103 C THR A 12 -3.635 2.643 6.434 1.00 95.29 C -ATOM 104 O THR A 12 -3.934 3.419 7.341 1.00 89.76 O -ATOM 105 CB THR A 12 -5.035 0.554 6.778 1.00109.97 C -ATOM 106 OG1 THR A 12 -4.935 -0.846 6.962 1.00 94.69 O -ATOM 107 CG2 THR A 12 -5.870 0.783 5.504 1.00111.07 C -ATOM 108 H THR A 12 -3.301 1.020 8.798 1.00107.91 H -ATOM 109 HA THR A 12 -3.117 0.612 5.885 1.00106.88 H -ATOM 110 HB THR A 12 -5.563 0.970 7.636 1.00109.97 H -ATOM 111 HG1 THR A 12 -4.426 -1.015 7.758 1.00 94.69 H -ATOM 112 HG21 THR A 12 -6.834 0.277 5.571 1.00111.07 H -ATOM 113 HG22 THR A 12 -6.076 1.839 5.335 1.00111.07 H -ATOM 114 HG23 THR A 12 -5.358 0.399 4.621 1.00111.07 H -ATOM 115 N ILE A 13 -3.275 3.025 5.203 1.00 89.11 N -ATOM 116 CA ILE A 13 -3.082 4.408 4.779 1.00 93.98 C -ATOM 117 C ILE A 13 -4.178 4.736 3.742 1.00109.74 C -ATOM 118 O ILE A 13 -4.245 4.047 2.729 1.00 99.78 O -ATOM 119 CB ILE A 13 -1.677 4.579 4.128 1.00 91.77 C -ATOM 120 CG1 ILE A 13 -0.572 4.235 5.159 1.00100.57 C -ATOM 121 CG2 ILE A 13 -1.464 6.003 3.561 1.00 92.99 C -ATOM 122 CD1 ILE A 13 0.857 4.349 4.618 1.00104.49 C -ATOM 123 H ILE A 13 -3.037 2.317 4.519 1.00 89.11 H -ATOM 124 HA ILE A 13 -3.095 5.073 5.637 1.00 93.98 H -ATOM 125 HB ILE A 13 -1.585 3.874 3.300 1.00 91.77 H -ATOM 126 HG13 ILE A 13 -0.705 3.222 5.537 1.00100.57 H -ATOM 127 HG12 ILE A 13 -0.668 4.891 6.024 1.00100.57 H -ATOM 128 HG21 ILE A 13 -0.478 6.121 3.115 1.00 92.99 H -ATOM 129 HG22 ILE A 13 -2.172 6.245 2.769 1.00 92.99 H -ATOM 130 HG23 ILE A 13 -1.573 6.759 4.338 1.00 92.99 H -ATOM 131 HD11 ILE A 13 1.573 3.855 5.270 1.00104.49 H -ATOM 132 HD12 ILE A 13 0.939 3.886 3.637 1.00104.49 H -ATOM 133 HD13 ILE A 13 1.173 5.388 4.531 1.00104.49 H -ATOM 134 N PRO A 14 -5.043 5.742 3.999 1.00116.06 N -ATOM 135 CA PRO A 14 -6.070 6.158 3.026 1.00100.50 C -ATOM 136 C PRO A 14 -5.454 6.880 1.817 1.00 88.79 C -ATOM 137 O PRO A 14 -4.583 7.723 2.028 1.00 84.94 O -ATOM 138 CB PRO A 14 -6.981 7.111 3.825 1.00111.46 C -ATOM 139 CG PRO A 14 -6.584 6.958 5.280 1.00115.20 C -ATOM 140 CD PRO A 14 -5.127 6.539 5.218 1.00118.16 C -ATOM 141 HA PRO A 14 -6.619 5.270 2.717 1.00100.50 H -ATOM 142 HB3 PRO A 14 -8.041 6.908 3.667 1.00111.46 H -ATOM 143 HB2 PRO A 14 -6.809 8.148 3.535 1.00111.46 H -ATOM 144 HG3 PRO A 14 -7.166 6.145 5.717 1.00115.20 H -ATOM 145 HG2 PRO A 14 -6.758 7.852 5.877 1.00115.20 H -ATOM 146 HD2 PRO A 14 -4.463 7.398 5.127 1.00118.16 H -ATOM 147 HD3 PRO A 14 -4.886 6.001 6.133 1.00118.16 H -ATOM 148 N TYR A 15 -5.923 6.567 0.595 1.00 95.68 N -ATOM 149 CA TYR A 15 -5.441 7.155 -0.667 1.00 97.37 C -ATOM 150 C TYR A 15 -5.402 8.692 -0.677 1.00101.15 C -ATOM 151 O TYR A 15 -4.490 9.260 -1.277 1.00104.61 O -ATOM 152 CB TYR A 15 -6.274 6.623 -1.856 1.00102.66 C -ATOM 153 CG TYR A 15 -5.974 7.244 -3.211 1.00108.26 C -ATOM 154 CD1 TYR A 15 -6.591 8.455 -3.593 1.00114.04 C -ATOM 155 CE1 TYR A 15 -6.267 9.061 -4.818 1.00114.80 C -ATOM 156 CZ TYR A 15 -5.359 8.436 -5.692 1.00115.76 C -ATOM 157 OH TYR A 15 -5.058 9.012 -6.890 1.00110.21 O -ATOM 158 CE2 TYR A 15 -4.761 7.216 -5.328 1.00116.87 C -ATOM 159 CD2 TYR A 15 -5.054 6.632 -4.083 1.00114.76 C -ATOM 160 H TYR A 15 -6.662 5.880 0.505 1.00 95.68 H -ATOM 161 HA TYR A 15 -4.415 6.809 -0.797 1.00 97.37 H -ATOM 162 HB3 TYR A 15 -7.331 6.806 -1.659 1.00102.66 H -ATOM 163 HB2 TYR A 15 -6.160 5.541 -1.932 1.00102.66 H -ATOM 164 HD1 TYR A 15 -7.298 8.937 -2.934 1.00114.04 H -ATOM 165 HE1 TYR A 15 -6.732 9.997 -5.091 1.00114.80 H -ATOM 166 HH TYR A 15 -5.517 9.842 -7.034 1.00110.21 H -ATOM 167 HE2 TYR A 15 -4.055 6.740 -5.992 1.00116.87 H -ATOM 168 HD2 TYR A 15 -4.556 5.723 -3.788 1.00114.76 H -ATOM 169 N HIS A 16 -6.382 9.334 -0.018 1.00116.74 N -ATOM 170 CA HIS A 16 -6.499 10.790 0.047 1.00110.48 C -ATOM 171 C HIS A 16 -5.371 11.474 0.853 1.00108.54 C -ATOM 172 O HIS A 16 -5.221 12.688 0.728 1.00 98.10 O -ATOM 173 CB HIS A 16 -7.916 11.181 0.520 1.00105.23 C -ATOM 174 CG HIS A 16 -8.220 10.956 1.981 1.00101.42 C -ATOM 175 ND1 HIS A 16 -8.874 9.838 2.474 1.00105.28 N -ATOM 176 CE1 HIS A 16 -8.998 10.010 3.793 1.00105.47 C -ATOM 177 NE2 HIS A 16 -8.479 11.154 4.224 1.00 99.63 N -ATOM 178 CD2 HIS A 16 -7.991 11.763 3.071 1.00 96.20 C -ATOM 179 H HIS A 16 -7.093 8.801 0.460 1.00116.74 H -ATOM 180 HA HIS A 16 -6.403 11.150 -0.979 1.00110.48 H -ATOM 181 HB3 HIS A 16 -8.663 10.656 -0.077 1.00105.23 H -ATOM 182 HB2 HIS A 16 -8.077 12.241 0.316 1.00105.23 H -ATOM 183 HD1 HIS A 16 -9.211 9.047 1.942 1.00105.28 H -ATOM 184 HE1 HIS A 16 -9.471 9.288 4.442 1.00105.47 H -ATOM 185 HD2 HIS A 16 -7.514 12.731 3.112 1.00 96.20 H -ATOM 186 N LYS A 17 -4.585 10.696 1.624 1.00110.63 N -ATOM 187 CA LYS A 17 -3.368 11.149 2.303 1.00104.42 C -ATOM 188 C LYS A 17 -2.134 11.190 1.386 1.00 94.01 C -ATOM 189 O LYS A 17 -1.160 11.833 1.765 1.00 96.70 O -ATOM 190 CB LYS A 17 -3.069 10.261 3.535 1.00103.15 C -ATOM 191 CG LYS A 17 -4.133 10.302 4.643 1.00111.84 C -ATOM 192 CD LYS A 17 -4.317 11.693 5.264 1.00115.81 C -ATOM 193 CE LYS A 17 -5.410 11.710 6.338 1.00118.75 C -ATOM 194 NZ LYS A 17 -5.668 13.076 6.822 1.00125.18 N1+ -ATOM 195 H LYS A 17 -4.773 9.703 1.677 1.00110.63 H -ATOM 196 HA LYS A 17 -3.517 12.177 2.631 1.00104.42 H -ATOM 197 HB3 LYS A 17 -2.120 10.568 3.979 1.00103.15 H -ATOM 198 HB2 LYS A 17 -2.915 9.230 3.220 1.00103.15 H -ATOM 199 HG3 LYS A 17 -3.844 9.606 5.429 1.00111.84 H -ATOM 200 HG2 LYS A 17 -5.085 9.939 4.253 1.00111.84 H -ATOM 201 HD3 LYS A 17 -4.584 12.411 4.491 1.00115.81 H -ATOM 202 HD2 LYS A 17 -3.367 12.028 5.683 1.00115.81 H -ATOM 203 HE3 LYS A 17 -5.145 11.066 7.174 1.00118.75 H -ATOM 204 HE2 LYS A 17 -6.340 11.318 5.928 1.00118.75 H -ATOM 205 HZ1 LYS A 17 -4.816 13.437 7.240 1.00125.18 H -ATOM 206 HZ2 LYS A 17 -5.946 13.668 6.054 1.00125.18 H -ATOM 207 HZ3 LYS A 17 -6.396 13.057 7.521 1.00125.18 H -ATOM 208 N LEU A 18 -2.177 10.527 0.220 1.00 93.77 N -ATOM 209 CA LEU A 18 -1.065 10.454 -0.727 1.00 91.39 C -ATOM 210 C LEU A 18 -1.155 11.618 -1.728 1.00 84.26 C -ATOM 211 O LEU A 18 -1.686 11.448 -2.824 1.00103.41 O -ATOM 212 CB LEU A 18 -1.082 9.080 -1.440 1.00 96.96 C -ATOM 213 CG LEU A 18 -1.027 7.849 -0.509 1.00 96.08 C -ATOM 214 CD1 LEU A 18 -1.264 6.561 -1.312 1.00 90.66 C -ATOM 215 CD2 LEU A 18 0.280 7.767 0.302 1.00 90.79 C -ATOM 216 H LEU A 18 -3.021 10.041 -0.052 1.00 93.77 H -ATOM 217 HA LEU A 18 -0.118 10.547 -0.194 1.00 91.39 H -ATOM 218 HB3 LEU A 18 -0.249 9.030 -2.143 1.00 96.96 H -ATOM 219 HB2 LEU A 18 -1.982 9.002 -2.049 1.00 96.96 H -ATOM 220 HG LEU A 18 -1.853 7.914 0.201 1.00 96.08 H -ATOM 221 HD11 LEU A 18 -1.234 5.683 -0.666 1.00 90.66 H -ATOM 222 HD12 LEU A 18 -2.238 6.571 -1.802 1.00 90.66 H -ATOM 223 HD13 LEU A 18 -0.508 6.429 -2.084 1.00 90.66 H -ATOM 224 HD21 LEU A 18 0.773 6.801 0.189 1.00 90.79 H -ATOM 225 HD22 LEU A 18 1.002 8.526 0.000 1.00 90.79 H -ATOM 226 HD23 LEU A 18 0.084 7.909 1.365 1.00 90.79 H -ATOM 227 N ALA A 19 -0.628 12.787 -1.327 1.00 78.95 N -ATOM 228 CA ALA A 19 -0.487 13.977 -2.170 1.00 86.43 C -ATOM 229 C ALA A 19 0.644 13.822 -3.199 1.00 90.57 C -ATOM 230 O ALA A 19 1.414 12.867 -3.107 1.00112.29 O -ATOM 231 CB ALA A 19 -0.262 15.195 -1.263 1.00 82.60 C -ATOM 232 H ALA A 19 -0.199 12.841 -0.414 1.00 78.95 H -ATOM 233 HA ALA A 19 -1.415 14.127 -2.724 1.00 86.43 H -ATOM 234 HB1 ALA A 19 0.079 16.070 -1.816 1.00 82.60 H -ATOM 235 HB2 ALA A 19 -1.191 15.473 -0.764 1.00 82.60 H -ATOM 236 HB3 ALA A 19 0.462 14.985 -0.483 1.00 82.60 H -ATOM 237 N ASP A 20 0.703 14.758 -4.164 1.00 95.19 N -ATOM 238 CA ASP A 20 1.692 14.868 -5.254 1.00 93.60 C -ATOM 239 C ASP A 20 2.125 13.519 -5.852 1.00 89.69 C -ATOM 240 O ASP A 20 3.321 13.233 -5.921 1.00106.89 O -ATOM 241 CB ASP A 20 2.923 15.747 -4.901 1.00101.29 C -ATOM 242 CG ASP A 20 2.625 17.160 -4.378 1.00117.91 C -ATOM 243 OD1 ASP A 20 1.514 17.678 -4.631 1.00132.95 O -ATOM 244 OD2 ASP A 20 3.571 17.755 -3.819 1.00125.05 O1- -ATOM 245 H ASP A 20 0.028 15.507 -4.144 1.00 95.19 H -ATOM 246 HA ASP A 20 1.164 15.369 -6.066 1.00 93.60 H -ATOM 247 HB3 ASP A 20 3.554 15.869 -5.783 1.00101.29 H -ATOM 248 HB2 ASP A 20 3.521 15.236 -4.144 1.00101.29 H -ATOM 249 N LEU A 21 1.133 12.700 -6.242 1.00 82.41 N -ATOM 250 CA LEU A 21 1.352 11.437 -6.940 1.00 85.27 C -ATOM 251 C LEU A 21 2.006 11.709 -8.305 1.00 94.91 C -ATOM 252 O LEU A 21 1.569 12.612 -9.018 1.00109.39 O -ATOM 253 CB LEU A 21 0.013 10.668 -7.067 1.00 84.04 C -ATOM 254 CG LEU A 21 -0.039 9.385 -6.212 1.00 90.93 C -ATOM 255 CD1 LEU A 21 -1.486 8.921 -5.986 1.00100.27 C -ATOM 256 CD2 LEU A 21 0.814 8.258 -6.820 1.00 93.01 C -ATOM 257 H LEU A 21 0.173 12.987 -6.124 1.00 82.41 H -ATOM 258 HA LEU A 21 2.032 10.848 -6.331 1.00 85.27 H -ATOM 259 HB3 LEU A 21 -0.207 10.414 -8.105 1.00 84.04 H -ATOM 260 HB2 LEU A 21 -0.807 11.322 -6.767 1.00 84.04 H -ATOM 261 HG LEU A 21 0.361 9.620 -5.225 1.00 90.93 H -ATOM 262 HD11 LEU A 21 -1.521 7.943 -5.507 1.00100.27 H -ATOM 263 HD12 LEU A 21 -2.022 9.615 -5.339 1.00100.27 H -ATOM 264 HD13 LEU A 21 -2.033 8.852 -6.926 1.00100.27 H -ATOM 265 HD21 LEU A 21 0.243 7.343 -6.984 1.00 93.01 H -ATOM 266 HD22 LEU A 21 1.234 8.548 -7.782 1.00 93.01 H -ATOM 267 HD23 LEU A 21 1.644 8.011 -6.158 1.00 93.01 H -ATOM 268 N ARG A 22 3.051 10.939 -8.621 1.00 98.11 N -ATOM 269 CA ARG A 22 3.772 10.998 -9.886 1.00103.85 C -ATOM 270 C ARG A 22 4.336 9.609 -10.149 1.00103.76 C -ATOM 271 O ARG A 22 5.108 9.119 -9.329 1.00105.56 O -ATOM 272 CB ARG A 22 4.925 12.031 -9.834 1.00106.90 C -ATOM 273 CG ARG A 22 4.545 13.400 -10.410 1.00123.02 C -ATOM 274 CD ARG A 22 5.766 14.319 -10.572 1.00134.93 C -ATOM 275 NE ARG A 22 5.466 15.482 -11.423 1.00145.94 N -ATOM 276 CZ ARG A 22 6.199 16.603 -11.552 1.00148.27 C -ATOM 277 NH1 ARG A 22 7.329 16.802 -10.857 1.00144.10 N -ATOM 278 NH2 ARG A 22 5.786 17.553 -12.400 1.00141.32 N1+ -ATOM 279 H ARG A 22 3.389 10.261 -7.952 1.00 98.11 H -ATOM 280 HA ARG A 22 3.086 11.239 -10.700 1.00103.85 H -ATOM 281 HB3 ARG A 22 5.755 11.668 -10.444 1.00106.90 H -ATOM 282 HB2 ARG A 22 5.326 12.123 -8.825 1.00106.90 H -ATOM 283 HG3 ARG A 22 3.871 13.858 -9.686 1.00123.02 H -ATOM 284 HG2 ARG A 22 3.981 13.315 -11.339 1.00123.02 H -ATOM 285 HD3 ARG A 22 6.664 13.786 -10.887 1.00134.93 H -ATOM 286 HD2 ARG A 22 5.980 14.737 -9.588 1.00134.93 H -ATOM 287 HE ARG A 22 4.622 15.405 -11.970 1.00145.94 H -ATOM 288 HH12 ARG A 22 7.858 17.656 -10.961 1.00144.10 H -ATOM 289 HH11 ARG A 22 7.658 16.092 -10.220 1.00144.10 H -ATOM 290 HH22 ARG A 22 6.316 18.405 -12.511 1.00141.32 H -ATOM 291 HH21 ARG A 22 4.938 17.429 -12.933 1.00141.32 H -ATOM 292 N TYR A 23 4.007 9.053 -11.326 1.00102.39 N -ATOM 293 CA TYR A 23 4.637 7.874 -11.925 1.00 96.27 C -ATOM 294 C TYR A 23 6.176 7.965 -11.878 1.00 93.08 C -ATOM 295 O TYR A 23 6.727 8.957 -12.354 1.00 90.24 O -ATOM 296 CB TYR A 23 4.107 7.734 -13.374 1.00103.65 C -ATOM 297 CG TYR A 23 4.927 6.848 -14.297 1.00110.13 C -ATOM 298 CD1 TYR A 23 5.976 7.401 -15.063 1.00112.03 C -ATOM 299 CE1 TYR A 23 6.784 6.575 -15.862 1.00114.09 C -ATOM 300 CZ TYR A 23 6.528 5.193 -15.921 1.00119.42 C -ATOM 301 OH TYR A 23 7.309 4.389 -16.696 1.00114.67 O -ATOM 302 CE2 TYR A 23 5.469 4.642 -15.175 1.00118.03 C -ATOM 303 CD2 TYR A 23 4.674 5.465 -14.360 1.00116.51 C -ATOM 304 H TYR A 23 3.364 9.546 -11.927 1.00102.39 H -ATOM 305 HA TYR A 23 4.319 7.001 -11.354 1.00 96.27 H -ATOM 306 HB3 TYR A 23 4.079 8.720 -13.842 1.00103.65 H -ATOM 307 HB2 TYR A 23 3.073 7.387 -13.360 1.00103.65 H -ATOM 308 HD1 TYR A 23 6.183 8.460 -15.017 1.00112.03 H -ATOM 309 HE1 TYR A 23 7.596 7.005 -16.428 1.00114.09 H -ATOM 310 HH TYR A 23 8.023 4.864 -17.128 1.00114.67 H -ATOM 311 HE2 TYR A 23 5.271 3.583 -15.212 1.00118.03 H -ATOM 312 HD2 TYR A 23 3.878 5.033 -13.773 1.00116.51 H -ATOM 313 N LEU A 24 6.821 6.930 -11.321 1.00 83.34 N -ATOM 314 CA LEU A 24 8.273 6.760 -11.329 1.00 90.66 C -ATOM 315 C LEU A 24 8.669 5.736 -12.397 1.00 89.25 C -ATOM 316 O LEU A 24 9.520 6.047 -13.228 1.00 89.10 O -ATOM 317 CB LEU A 24 8.789 6.288 -9.951 1.00 88.00 C -ATOM 318 CG LEU A 24 8.911 7.381 -8.877 1.00 84.00 C -ATOM 319 CD1 LEU A 24 9.246 6.731 -7.525 1.00 88.92 C -ATOM 320 CD2 LEU A 24 9.948 8.460 -9.248 1.00 85.33 C -ATOM 321 H LEU A 24 6.292 6.154 -10.942 1.00 83.34 H -ATOM 322 HA LEU A 24 8.763 7.698 -11.590 1.00 90.66 H -ATOM 323 HB3 LEU A 24 9.777 5.840 -10.068 1.00 88.00 H -ATOM 324 HB2 LEU A 24 8.160 5.482 -9.579 1.00 88.00 H -ATOM 325 HG LEU A 24 7.940 7.866 -8.781 1.00 84.00 H -ATOM 326 HD11 LEU A 24 9.448 7.471 -6.756 1.00 88.92 H -ATOM 327 HD12 LEU A 24 8.413 6.128 -7.168 1.00 88.92 H -ATOM 328 HD13 LEU A 24 10.115 6.080 -7.599 1.00 88.92 H -ATOM 329 HD21 LEU A 24 10.696 8.594 -8.467 1.00 85.33 H -ATOM 330 HD22 LEU A 24 10.493 8.220 -10.161 1.00 85.33 H -ATOM 331 HD23 LEU A 24 9.464 9.425 -9.398 1.00 85.33 H -ATOM 332 N SER A 25 8.064 4.537 -12.348 1.00 88.81 N -ATOM 333 CA SER A 25 8.381 3.424 -13.242 1.00 93.96 C -ATOM 334 C SER A 25 7.265 2.371 -13.237 1.00108.26 C -ATOM 335 O SER A 25 6.395 2.394 -12.371 1.00 96.14 O -ATOM 336 CB SER A 25 9.751 2.806 -12.870 1.00 94.94 C -ATOM 337 OG SER A 25 9.653 1.892 -11.797 1.00 99.87 O -ATOM 338 H SER A 25 7.366 4.348 -11.641 1.00 88.81 H -ATOM 339 HA SER A 25 8.450 3.825 -14.253 1.00 93.96 H -ATOM 340 HB3 SER A 25 10.495 3.566 -12.629 1.00 94.94 H -ATOM 341 HB2 SER A 25 10.147 2.259 -13.725 1.00 94.94 H -ATOM 342 HG SER A 25 10.158 2.243 -11.054 1.00 99.87 H -ATOM 343 N ARG A 26 7.357 1.437 -14.192 1.00124.95 N -ATOM 344 CA ARG A 26 6.514 0.252 -14.275 1.00131.96 C -ATOM 345 C ARG A 26 7.409 -0.960 -14.546 1.00129.08 C -ATOM 346 O ARG A 26 8.082 -1.009 -15.575 1.00140.45 O -ATOM 347 CB ARG A 26 5.395 0.441 -15.324 1.00135.28 C -ATOM 348 CG ARG A 26 5.838 0.982 -16.705 1.00142.62 C -ATOM 349 CD ARG A 26 4.680 1.159 -17.700 1.00153.66 C -ATOM 350 NE ARG A 26 3.741 2.230 -17.310 1.00170.70 N -ATOM 351 CZ ARG A 26 3.613 3.459 -17.842 1.00166.31 C -ATOM 352 NH1 ARG A 26 4.371 3.882 -18.863 1.00155.17 N -ATOM 353 NH2 ARG A 26 2.691 4.287 -17.335 1.00156.45 N1+ -ATOM 354 H ARG A 26 8.114 1.478 -14.859 1.00124.95 H -ATOM 355 HA ARG A 26 6.038 0.071 -13.313 1.00131.96 H -ATOM 356 HB3 ARG A 26 4.667 1.133 -14.899 1.00135.28 H -ATOM 357 HB2 ARG A 26 4.859 -0.500 -15.451 1.00135.28 H -ATOM 358 HG3 ARG A 26 6.628 0.388 -17.163 1.00142.62 H -ATOM 359 HG2 ARG A 26 6.280 1.961 -16.536 1.00142.62 H -ATOM 360 HD3 ARG A 26 4.070 0.256 -17.663 1.00153.66 H -ATOM 361 HD2 ARG A 26 5.032 1.221 -18.729 1.00153.66 H -ATOM 362 HE ARG A 26 3.139 1.994 -16.535 1.00170.70 H -ATOM 363 HH12 ARG A 26 4.249 4.806 -19.249 1.00155.17 H -ATOM 364 HH11 ARG A 26 5.082 3.276 -19.244 1.00155.17 H -ATOM 365 HH22 ARG A 26 2.576 5.216 -17.712 1.00156.45 H -ATOM 366 HH21 ARG A 26 2.109 3.996 -16.563 1.00156.45 H -ATOM 367 N GLY A 27 7.388 -1.909 -13.602 1.00122.73 N -ATOM 368 CA GLY A 27 7.999 -3.228 -13.730 1.00117.66 C -ATOM 369 C GLY A 27 6.887 -4.278 -13.631 1.00131.57 C -ATOM 370 O GLY A 27 5.697 -3.950 -13.612 1.00135.88 O -ATOM 371 H GLY A 27 6.808 -1.772 -12.786 1.00122.73 H -ATOM 372 HA3 GLY A 27 8.712 -3.369 -12.918 1.00117.66 H -ATOM 373 HA2 GLY A 27 8.538 -3.353 -14.670 1.00117.66 H -ATOM 374 N ALA A 28 7.286 -5.556 -13.536 1.00138.59 N -ATOM 375 CA ALA A 28 6.394 -6.656 -13.166 1.00136.77 C -ATOM 376 C ALA A 28 5.970 -6.530 -11.692 1.00144.20 C -ATOM 377 O ALA A 28 6.752 -6.040 -10.878 1.00153.18 O -ATOM 378 CB ALA A 28 7.107 -7.991 -13.424 1.00132.43 C -ATOM 379 H ALA A 28 8.270 -5.775 -13.566 1.00138.59 H -ATOM 380 HA ALA A 28 5.504 -6.612 -13.796 1.00136.77 H -ATOM 381 HB1 ALA A 28 6.463 -8.836 -13.178 1.00132.43 H -ATOM 382 HB2 ALA A 28 7.386 -8.089 -14.473 1.00132.43 H -ATOM 383 HB3 ALA A 28 8.015 -8.082 -12.828 1.00132.43 H -ATOM 384 N SER A 29 4.735 -6.961 -11.391 1.00141.19 N -ATOM 385 CA SER A 29 4.078 -6.895 -10.079 1.00134.94 C -ATOM 386 C SER A 29 3.548 -5.502 -9.675 1.00116.71 C -ATOM 387 O SER A 29 2.882 -5.425 -8.642 1.00106.97 O -ATOM 388 CB SER A 29 4.907 -7.584 -8.960 1.00138.46 C -ATOM 389 OG SER A 29 5.667 -6.689 -8.167 1.00139.54 O -ATOM 390 H SER A 29 4.170 -7.354 -12.130 1.00141.19 H -ATOM 391 HA SER A 29 3.187 -7.509 -10.217 1.00134.94 H -ATOM 392 HB3 SER A 29 5.562 -8.355 -9.365 1.00138.46 H -ATOM 393 HB2 SER A 29 4.226 -8.099 -8.281 1.00138.46 H -ATOM 394 HG SER A 29 5.681 -7.030 -7.268 1.00139.54 H -ATOM 395 N GLY A 30 3.785 -4.450 -10.482 1.00101.86 N -ATOM 396 CA GLY A 30 3.097 -3.179 -10.281 1.00108.67 C -ATOM 397 C GLY A 30 3.838 -1.974 -10.871 1.00108.32 C -ATOM 398 O GLY A 30 5.054 -1.993 -11.062 1.00109.48 O -ATOM 399 H GLY A 30 4.364 -4.548 -11.303 1.00101.86 H -ATOM 400 HA3 GLY A 30 2.975 -2.980 -9.216 1.00108.67 H -ATOM 401 HA2 GLY A 30 2.100 -3.258 -10.713 1.00108.67 H -ATOM 402 N THR A 31 3.064 -0.892 -11.075 1.00113.00 N -ATOM 403 CA THR A 31 3.529 0.473 -11.322 1.00113.97 C -ATOM 404 C THR A 31 3.922 1.121 -9.992 1.00100.33 C -ATOM 405 O THR A 31 3.202 0.946 -9.018 1.00 99.11 O -ATOM 406 CB THR A 31 2.419 1.371 -11.930 1.00112.12 C -ATOM 407 OG1 THR A 31 2.038 0.857 -13.176 1.00124.73 O -ATOM 408 CG2 THR A 31 2.824 2.831 -12.198 1.00101.44 C -ATOM 409 H THR A 31 2.088 -0.957 -10.820 1.00113.00 H -ATOM 410 HA THR A 31 4.387 0.453 -11.990 1.00113.97 H -ATOM 411 HB THR A 31 1.535 1.349 -11.292 1.00112.12 H -ATOM 412 HG1 THR A 31 1.623 0.003 -13.033 1.00124.73 H -ATOM 413 HG21 THR A 31 2.049 3.358 -12.753 1.00101.44 H -ATOM 414 HG22 THR A 31 2.985 3.390 -11.276 1.00101.44 H -ATOM 415 HG23 THR A 31 3.741 2.880 -12.784 1.00101.44 H -ATOM 416 N VAL A 32 5.033 1.865 -9.996 1.00 96.79 N -ATOM 417 CA VAL A 32 5.611 2.525 -8.834 1.00 91.60 C -ATOM 418 C VAL A 32 5.554 4.048 -9.043 1.00 85.04 C -ATOM 419 O VAL A 32 5.878 4.514 -10.133 1.00 70.64 O -ATOM 420 CB VAL A 32 7.082 2.076 -8.618 1.00 96.10 C -ATOM 421 CG1 VAL A 32 7.815 2.834 -7.493 1.00 95.02 C -ATOM 422 CG2 VAL A 32 7.155 0.564 -8.336 1.00 97.59 C -ATOM 423 H VAL A 32 5.546 1.989 -10.861 1.00 96.79 H -ATOM 424 HA VAL A 32 5.054 2.244 -7.952 1.00 91.60 H -ATOM 425 HB VAL A 32 7.639 2.256 -9.540 1.00 96.10 H -ATOM 426 HG11 VAL A 32 8.797 2.400 -7.303 1.00 95.02 H -ATOM 427 HG12 VAL A 32 7.982 3.880 -7.741 1.00 95.02 H -ATOM 428 HG13 VAL A 32 7.254 2.795 -6.559 1.00 95.02 H -ATOM 429 HG21 VAL A 32 8.184 0.241 -8.176 1.00 97.59 H -ATOM 430 HG22 VAL A 32 6.584 0.302 -7.446 1.00 97.59 H -ATOM 431 HG23 VAL A 32 6.764 -0.023 -9.167 1.00 97.59 H -ATOM 432 N SER A 33 5.137 4.782 -8.001 1.00 76.90 N -ATOM 433 CA SER A 33 4.942 6.232 -8.012 1.00 78.32 C -ATOM 434 C SER A 33 5.522 6.847 -6.732 1.00 74.58 C -ATOM 435 O SER A 33 5.532 6.176 -5.706 1.00 73.87 O -ATOM 436 CB SER A 33 3.431 6.525 -8.053 1.00 85.57 C -ATOM 437 OG SER A 33 2.807 5.953 -9.179 1.00 82.98 O -ATOM 438 H SER A 33 4.879 4.312 -7.142 1.00 76.90 H -ATOM 439 HA SER A 33 5.442 6.671 -8.873 1.00 78.32 H -ATOM 440 HB3 SER A 33 3.265 7.600 -8.077 1.00 85.57 H -ATOM 441 HB2 SER A 33 2.935 6.139 -7.161 1.00 85.57 H -ATOM 442 HG SER A 33 3.071 6.454 -9.954 1.00 82.98 H -ATOM 443 N SER A 34 5.943 8.121 -6.801 1.00 75.13 N -ATOM 444 CA SER A 34 6.347 8.934 -5.651 1.00 81.47 C -ATOM 445 C SER A 34 5.156 9.778 -5.180 1.00 82.14 C -ATOM 446 O SER A 34 4.362 10.215 -6.009 1.00 82.01 O -ATOM 447 CB SER A 34 7.573 9.810 -6.018 1.00 83.93 C -ATOM 448 OG SER A 34 7.260 11.114 -6.475 1.00 95.51 O -ATOM 449 H SER A 34 5.871 8.613 -7.682 1.00 75.13 H -ATOM 450 HA SER A 34 6.654 8.266 -4.847 1.00 81.47 H -ATOM 451 HB3 SER A 34 8.190 9.328 -6.773 1.00 83.93 H -ATOM 452 HB2 SER A 34 8.207 9.924 -5.139 1.00 83.93 H -ATOM 453 HG SER A 34 6.794 11.041 -7.311 1.00 95.51 H -ATOM 454 N ALA A 35 5.099 10.029 -3.871 1.00 90.15 N -ATOM 455 CA ALA A 35 4.099 10.866 -3.220 1.00 90.60 C -ATOM 456 C ALA A 35 4.730 11.557 -2.008 1.00 88.01 C -ATOM 457 O ALA A 35 5.902 11.331 -1.707 1.00 96.17 O -ATOM 458 CB ALA A 35 2.895 9.985 -2.830 1.00 86.01 C -ATOM 459 H ALA A 35 5.807 9.645 -3.260 1.00 90.15 H -ATOM 460 HA ALA A 35 3.770 11.651 -3.899 1.00 90.60 H -ATOM 461 HB1 ALA A 35 2.154 10.523 -2.241 1.00 86.01 H -ATOM 462 HB2 ALA A 35 2.389 9.610 -3.718 1.00 86.01 H -ATOM 463 HB3 ALA A 35 3.210 9.120 -2.248 1.00 86.01 H -ATOM 464 N ARG A 36 3.920 12.363 -1.316 1.00 95.01 N -ATOM 465 CA ARG A 36 4.178 12.787 0.053 1.00 96.39 C -ATOM 466 C ARG A 36 2.920 12.456 0.873 1.00 86.95 C -ATOM 467 O ARG A 36 1.808 12.578 0.360 1.00 98.78 O -ATOM 468 CB ARG A 36 4.592 14.277 0.093 1.00 95.86 C -ATOM 469 CG ARG A 36 3.557 15.253 -0.488 1.00113.16 C -ATOM 470 CD ARG A 36 3.903 16.732 -0.251 1.00124.58 C -ATOM 471 NE ARG A 36 2.712 17.587 -0.389 1.00129.03 N -ATOM 472 CZ ARG A 36 1.718 17.704 0.513 1.00127.83 C -ATOM 473 NH1 ARG A 36 1.731 17.033 1.675 1.00133.36 N -ATOM 474 NH2 ARG A 36 0.680 18.504 0.245 1.00135.19 N1+ -ATOM 475 H ARG A 36 2.980 12.525 -1.655 1.00 95.01 H -ATOM 476 HA ARG A 36 4.991 12.194 0.467 1.00 96.39 H -ATOM 477 HB3 ARG A 36 5.537 14.401 -0.437 1.00 95.86 H -ATOM 478 HB2 ARG A 36 4.797 14.546 1.130 1.00 95.86 H -ATOM 479 HG3 ARG A 36 2.560 15.024 -0.131 1.00113.16 H -ATOM 480 HG2 ARG A 36 3.535 15.081 -1.565 1.00113.16 H -ATOM 481 HD3 ARG A 36 4.557 17.058 -1.060 1.00124.58 H -ATOM 482 HD2 ARG A 36 4.453 16.904 0.674 1.00124.58 H -ATOM 483 HE ARG A 36 2.622 18.056 -1.281 1.00129.03 H -ATOM 484 HH12 ARG A 36 0.956 17.093 2.317 1.00133.36 H -ATOM 485 HH11 ARG A 36 2.509 16.427 1.892 1.00133.36 H -ATOM 486 HH22 ARG A 36 -0.088 18.594 0.892 1.00135.19 H -ATOM 487 HH21 ARG A 36 0.651 19.018 -0.624 1.00135.19 H -ATOM 488 N HIS A 37 3.117 12.026 2.127 1.00 80.00 N -ATOM 489 CA HIS A 37 2.033 11.767 3.075 1.00 83.68 C -ATOM 490 C HIS A 37 1.598 13.102 3.702 1.00 89.82 C -ATOM 491 O HIS A 37 2.455 13.864 4.151 1.00 75.71 O -ATOM 492 CB HIS A 37 2.522 10.756 4.128 1.00 81.12 C -ATOM 493 CG HIS A 37 1.430 10.071 4.921 1.00 87.48 C -ATOM 494 ND1 HIS A 37 0.710 10.715 5.933 1.00 87.14 N -ATOM 495 CE1 HIS A 37 -0.119 9.794 6.409 1.00 85.98 C -ATOM 496 NE2 HIS A 37 0.008 8.619 5.798 1.00 82.69 N -ATOM 497 CD2 HIS A 37 0.983 8.770 4.829 1.00 87.17 C -ATOM 498 H HIS A 37 4.060 11.930 2.481 1.00 80.00 H -ATOM 499 HA HIS A 37 1.204 11.310 2.536 1.00 83.68 H -ATOM 500 HB3 HIS A 37 3.215 11.240 4.815 1.00 81.12 H -ATOM 501 HB2 HIS A 37 3.096 9.970 3.634 1.00 81.12 H -ATOM 502 HE1 HIS A 37 -0.826 9.964 7.205 1.00 85.98 H -ATOM 503 HD2 HIS A 37 1.288 7.957 4.186 1.00 87.17 H -ATOM 504 HE2 HIS A 37 -0.504 7.776 6.012 1.00 82.69 H -ATOM 505 N ALA A 38 0.282 13.362 3.710 1.00 95.53 N -ATOM 506 CA ALA A 38 -0.309 14.600 4.219 1.00 90.23 C -ATOM 507 C ALA A 38 -0.119 14.797 5.731 1.00 85.10 C -ATOM 508 O ALA A 38 0.100 15.933 6.147 1.00 78.86 O -ATOM 509 CB ALA A 38 -1.795 14.660 3.836 1.00 94.93 C -ATOM 510 H ALA A 38 -0.356 12.699 3.287 1.00 95.53 H -ATOM 511 HA ALA A 38 0.194 15.428 3.717 1.00 90.23 H -ATOM 512 HB1 ALA A 38 -2.255 15.585 4.184 1.00 94.93 H -ATOM 513 HB2 ALA A 38 -1.924 14.616 2.755 1.00 94.93 H -ATOM 514 HB3 ALA A 38 -2.352 13.830 4.270 1.00 94.93 H -ATOM 515 N ASP A 39 -0.178 13.707 6.515 1.00 80.58 N -ATOM 516 CA ASP A 39 -0.038 13.735 7.976 1.00 89.20 C -ATOM 517 C ASP A 39 1.413 13.587 8.439 1.00 97.32 C -ATOM 518 O ASP A 39 1.823 14.330 9.328 1.00 91.91 O -ATOM 519 CB ASP A 39 -0.885 12.667 8.711 1.00 99.20 C -ATOM 520 CG ASP A 39 -2.391 12.684 8.430 1.00 99.97 C -ATOM 521 OD1 ASP A 39 -2.918 13.755 8.056 1.00103.72 O -ATOM 522 OD2 ASP A 39 -3.026 11.648 8.722 1.00 94.93 O1- -ATOM 523 H ASP A 39 -0.339 12.800 6.099 1.00 80.58 H -ATOM 524 HA ASP A 39 -0.377 14.710 8.334 1.00 89.20 H -ATOM 525 HB3 ASP A 39 -0.774 12.804 9.787 1.00 99.20 H -ATOM 526 HB2 ASP A 39 -0.501 11.673 8.491 1.00 99.20 H -ATOM 527 N TRP A 40 2.140 12.606 7.877 1.00 98.68 N -ATOM 528 CA TRP A 40 3.472 12.213 8.349 1.00 85.35 C -ATOM 529 C TRP A 40 4.590 13.144 7.874 1.00 83.21 C -ATOM 530 O TRP A 40 5.608 13.235 8.557 1.00 73.65 O -ATOM 531 CB TRP A 40 3.772 10.756 7.961 1.00 84.88 C -ATOM 532 CG TRP A 40 2.821 9.712 8.464 1.00 73.20 C -ATOM 533 CD1 TRP A 40 1.939 9.846 9.482 1.00 77.90 C -ATOM 534 NE1 TRP A 40 1.257 8.665 9.668 1.00 81.56 N -ATOM 535 CE2 TRP A 40 1.692 7.690 8.800 1.00 72.21 C -ATOM 536 CD2 TRP A 40 2.700 8.331 8.016 1.00 74.93 C -ATOM 537 CE3 TRP A 40 3.333 7.556 7.020 1.00 70.06 C -ATOM 538 CZ3 TRP A 40 2.968 6.213 6.813 1.00 75.73 C -ATOM 539 CH2 TRP A 40 1.987 5.603 7.616 1.00 80.37 C -ATOM 540 CZ2 TRP A 40 1.336 6.346 8.613 1.00 77.87 C -ATOM 541 H TRP A 40 1.725 12.023 7.163 1.00 98.68 H -ATOM 542 HA TRP A 40 3.471 12.269 9.438 1.00 85.35 H -ATOM 543 HB3 TRP A 40 4.765 10.480 8.317 1.00 84.88 H -ATOM 544 HB2 TRP A 40 3.812 10.662 6.878 1.00 84.88 H -ATOM 545 HD1 TRP A 40 1.787 10.749 10.053 1.00 77.90 H -ATOM 546 HE1 TRP A 40 0.544 8.553 10.374 1.00 81.56 H -ATOM 547 HE3 TRP A 40 4.093 8.006 6.398 1.00 70.06 H -ATOM 548 HZ3 TRP A 40 3.436 5.653 6.022 1.00 75.73 H -ATOM 549 HH2 TRP A 40 1.729 4.565 7.466 1.00 80.37 H -ATOM 550 HZ2 TRP A 40 0.572 5.889 9.225 1.00 77.87 H -ATOM 551 N ARG A 41 4.364 13.857 6.759 1.00 76.18 N -ATOM 552 CA ARG A 41 5.232 14.919 6.237 1.00 75.05 C -ATOM 553 C ARG A 41 6.558 14.404 5.664 1.00 72.92 C -ATOM 554 O ARG A 41 7.587 15.062 5.816 1.00 72.59 O -ATOM 555 CB ARG A 41 5.448 16.044 7.283 1.00 79.01 C -ATOM 556 CG ARG A 41 4.170 16.565 7.966 1.00 77.81 C -ATOM 557 CD ARG A 41 3.038 16.961 7.008 1.00 78.21 C -ATOM 558 NE ARG A 41 3.423 18.114 6.180 1.00 85.83 N -ATOM 559 CZ ARG A 41 2.692 18.707 5.224 1.00 83.45 C -ATOM 560 NH1 ARG A 41 1.474 18.267 4.885 1.00 79.98 N -ATOM 561 NH2 ARG A 41 3.191 19.778 4.599 1.00 77.36 N1+ -ATOM 562 H ARG A 41 3.496 13.718 6.260 1.00 76.18 H -ATOM 563 HA ARG A 41 4.702 15.342 5.384 1.00 75.05 H -ATOM 564 HB3 ARG A 41 5.950 16.883 6.801 1.00 79.01 H -ATOM 565 HB2 ARG A 41 6.136 15.713 8.061 1.00 79.01 H -ATOM 566 HG3 ARG A 41 4.450 17.435 8.562 1.00 77.81 H -ATOM 567 HG2 ARG A 41 3.801 15.848 8.695 1.00 77.81 H -ATOM 568 HD3 ARG A 41 2.127 17.169 7.569 1.00 78.21 H -ATOM 569 HD2 ARG A 41 2.799 16.136 6.339 1.00 78.21 H -ATOM 570 HE ARG A 41 4.333 18.501 6.387 1.00 85.83 H -ATOM 571 HH12 ARG A 41 0.913 18.773 4.218 1.00 79.98 H -ATOM 572 HH11 ARG A 41 1.073 17.473 5.373 1.00 79.98 H -ATOM 573 HH22 ARG A 41 2.663 20.245 3.878 1.00 77.36 H -ATOM 574 HH21 ARG A 41 4.102 20.136 4.847 1.00 77.36 H -ATOM 575 N VAL A 42 6.504 13.235 5.017 1.00 68.67 N -ATOM 576 CA VAL A 42 7.650 12.577 4.402 1.00 75.96 C -ATOM 577 C VAL A 42 7.286 12.203 2.965 1.00 72.55 C -ATOM 578 O VAL A 42 6.116 11.932 2.685 1.00 70.10 O -ATOM 579 CB VAL A 42 8.032 11.277 5.168 1.00 72.50 C -ATOM 580 CG1 VAL A 42 8.500 11.584 6.599 1.00 70.35 C -ATOM 581 CG2 VAL A 42 6.949 10.178 5.182 1.00 75.93 C -ATOM 582 H VAL A 42 5.621 12.755 4.924 1.00 68.67 H -ATOM 583 HA VAL A 42 8.514 13.243 4.368 1.00 75.96 H -ATOM 584 HB VAL A 42 8.898 10.847 4.662 1.00 72.50 H -ATOM 585 HG11 VAL A 42 8.887 10.689 7.086 1.00 70.35 H -ATOM 586 HG12 VAL A 42 9.298 12.327 6.600 1.00 70.35 H -ATOM 587 HG13 VAL A 42 7.687 11.966 7.214 1.00 70.35 H -ATOM 588 HG21 VAL A 42 7.254 9.335 5.801 1.00 75.93 H -ATOM 589 HG22 VAL A 42 6.004 10.550 5.580 1.00 75.93 H -ATOM 590 HG23 VAL A 42 6.762 9.780 4.189 1.00 75.93 H -ATOM 591 N GLN A 43 8.309 12.137 2.098 1.00 72.50 N -ATOM 592 CA GLN A 43 8.198 11.482 0.800 1.00 71.55 C -ATOM 593 C GLN A 43 8.041 9.969 0.985 1.00 68.45 C -ATOM 594 O GLN A 43 8.641 9.401 1.898 1.00 64.57 O -ATOM 595 CB GLN A 43 9.417 11.803 -0.082 1.00 80.98 C -ATOM 596 CG GLN A 43 9.479 13.282 -0.499 1.00 85.32 C -ATOM 597 CD GLN A 43 10.282 13.457 -1.784 1.00 97.20 C -ATOM 598 OE1 GLN A 43 11.510 13.455 -1.765 1.00101.04 O -ATOM 599 NE2 GLN A 43 9.584 13.595 -2.912 1.00 92.26 N -ATOM 600 H GLN A 43 9.242 12.380 2.398 1.00 72.50 H -ATOM 601 HA GLN A 43 7.307 11.868 0.309 1.00 71.55 H -ATOM 602 HB3 GLN A 43 9.355 11.182 -0.978 1.00 80.98 H -ATOM 603 HB2 GLN A 43 10.345 11.517 0.415 1.00 80.98 H -ATOM 604 HG3 GLN A 43 9.914 13.888 0.297 1.00 85.32 H -ATOM 605 HG2 GLN A 43 8.473 13.670 -0.663 1.00 85.32 H -ATOM 606 HE22 GLN A 43 10.068 13.709 -3.790 1.00 92.26 H -ATOM 607 HE21 GLN A 43 8.575 13.580 -2.899 1.00 92.26 H -ATOM 608 N VAL A 44 7.227 9.351 0.126 1.00 65.62 N -ATOM 609 CA VAL A 44 6.984 7.912 0.129 1.00 61.62 C -ATOM 610 C VAL A 44 6.955 7.409 -1.321 1.00 64.70 C -ATOM 611 O VAL A 44 6.933 8.211 -2.255 1.00 61.14 O -ATOM 612 CB VAL A 44 5.650 7.545 0.850 1.00 74.96 C -ATOM 613 CG1 VAL A 44 5.605 8.056 2.298 1.00 73.95 C -ATOM 614 CG2 VAL A 44 4.364 7.949 0.106 1.00 79.31 C -ATOM 615 H VAL A 44 6.771 9.878 -0.607 1.00 65.62 H -ATOM 616 HA VAL A 44 7.809 7.393 0.621 1.00 61.62 H -ATOM 617 HB VAL A 44 5.630 6.460 0.931 1.00 74.96 H -ATOM 618 HG11 VAL A 44 4.765 7.625 2.842 1.00 73.95 H -ATOM 619 HG12 VAL A 44 6.515 7.790 2.835 1.00 73.95 H -ATOM 620 HG13 VAL A 44 5.495 9.139 2.332 1.00 73.95 H -ATOM 621 HG21 VAL A 44 3.481 7.717 0.701 1.00 79.31 H -ATOM 622 HG22 VAL A 44 4.350 9.019 -0.098 1.00 79.31 H -ATOM 623 HG23 VAL A 44 4.252 7.418 -0.839 1.00 79.31 H -ATOM 624 N ALA A 45 6.974 6.082 -1.473 1.00 62.90 N -ATOM 625 CA ALA A 45 6.810 5.399 -2.747 1.00 71.50 C -ATOM 626 C ALA A 45 5.624 4.442 -2.630 1.00 76.67 C -ATOM 627 O ALA A 45 5.424 3.870 -1.565 1.00 72.95 O -ATOM 628 CB ALA A 45 8.106 4.663 -3.103 1.00 81.09 C -ATOM 629 H ALA A 45 7.019 5.487 -0.656 1.00 62.90 H -ATOM 630 HA ALA A 45 6.601 6.121 -3.531 1.00 71.50 H -ATOM 631 HB1 ALA A 45 8.009 4.117 -4.041 1.00 81.09 H -ATOM 632 HB2 ALA A 45 8.933 5.364 -3.216 1.00 81.09 H -ATOM 633 HB3 ALA A 45 8.385 3.951 -2.331 1.00 81.09 H -ATOM 634 N VAL A 46 4.854 4.308 -3.715 1.00 83.53 N -ATOM 635 CA VAL A 46 3.601 3.558 -3.764 1.00 89.28 C -ATOM 636 C VAL A 46 3.668 2.606 -4.963 1.00 82.20 C -ATOM 637 O VAL A 46 4.014 3.072 -6.043 1.00 79.21 O -ATOM 638 CB VAL A 46 2.378 4.496 -4.002 1.00 95.63 C -ATOM 639 CG1 VAL A 46 1.041 3.766 -3.761 1.00 94.48 C -ATOM 640 CG2 VAL A 46 2.433 5.781 -3.156 1.00 96.96 C -ATOM 641 H VAL A 46 5.091 4.822 -4.554 1.00 83.53 H -ATOM 642 HA VAL A 46 3.450 2.989 -2.849 1.00 89.28 H -ATOM 643 HB VAL A 46 2.373 4.833 -5.040 1.00 95.63 H -ATOM 644 HG11 VAL A 46 0.196 4.443 -3.888 1.00 94.48 H -ATOM 645 HG12 VAL A 46 0.894 2.941 -4.458 1.00 94.48 H -ATOM 646 HG13 VAL A 46 0.988 3.359 -2.752 1.00 94.48 H -ATOM 647 HG21 VAL A 46 1.546 6.394 -3.314 1.00 96.96 H -ATOM 648 HG22 VAL A 46 2.494 5.553 -2.092 1.00 96.96 H -ATOM 649 HG23 VAL A 46 3.289 6.405 -3.414 1.00 96.96 H -ATOM 650 N LYS A 47 3.316 1.325 -4.768 1.00 73.68 N -ATOM 651 CA LYS A 47 3.272 0.319 -5.828 1.00 93.07 C -ATOM 652 C LYS A 47 1.829 -0.176 -6.014 1.00 85.78 C -ATOM 653 O LYS A 47 1.376 -0.993 -5.217 1.00 82.20 O -ATOM 654 CB LYS A 47 4.272 -0.824 -5.545 1.00 95.27 C -ATOM 655 CG LYS A 47 4.268 -1.922 -6.628 1.00 98.23 C -ATOM 656 CD LYS A 47 5.210 -3.103 -6.359 1.00104.56 C -ATOM 657 CE LYS A 47 6.622 -2.923 -6.933 1.00113.01 C -ATOM 658 NZ LYS A 47 7.343 -4.207 -6.953 1.00114.27 N1+ -ATOM 659 H LYS A 47 3.054 1.013 -3.842 1.00 73.68 H -ATOM 660 HA LYS A 47 3.609 0.772 -6.748 1.00 93.07 H -ATOM 661 HB3 LYS A 47 4.051 -1.272 -4.575 1.00 95.27 H -ATOM 662 HB2 LYS A 47 5.277 -0.412 -5.471 1.00 95.27 H -ATOM 663 HG3 LYS A 47 4.486 -1.481 -7.601 1.00 98.23 H -ATOM 664 HG2 LYS A 47 3.265 -2.339 -6.720 1.00 98.23 H -ATOM 665 HD3 LYS A 47 4.749 -4.003 -6.770 1.00104.56 H -ATOM 666 HD2 LYS A 47 5.278 -3.277 -5.285 1.00104.56 H -ATOM 667 HE3 LYS A 47 7.182 -2.192 -6.349 1.00113.01 H -ATOM 668 HE2 LYS A 47 6.576 -2.556 -7.958 1.00113.01 H -ATOM 669 HZ1 LYS A 47 6.874 -4.856 -7.571 1.00114.27 H -ATOM 670 HZ2 LYS A 47 8.294 -4.064 -7.265 1.00114.27 H -ATOM 671 HZ3 LYS A 47 7.363 -4.596 -6.021 1.00114.27 H -ATOM 672 N HIS A 48 1.160 0.309 -7.071 1.00105.69 N -ATOM 673 CA HIS A 48 -0.180 -0.101 -7.518 1.00116.71 C -ATOM 674 C HIS A 48 -0.090 -0.919 -8.822 1.00120.44 C -ATOM 675 O HIS A 48 1.003 -1.331 -9.190 1.00112.08 O -ATOM 676 CB HIS A 48 -1.088 1.141 -7.636 1.00118.24 C -ATOM 677 CG HIS A 48 -0.510 2.294 -8.415 1.00125.68 C -ATOM 678 ND1 HIS A 48 -0.605 2.387 -9.806 1.00133.05 N -ATOM 679 CE1 HIS A 48 0.021 3.514 -10.115 1.00140.46 C -ATOM 680 NE2 HIS A 48 0.512 4.143 -9.050 1.00122.77 N -ATOM 681 CD2 HIS A 48 0.190 3.384 -7.943 1.00124.14 C -ATOM 682 H HIS A 48 1.648 0.937 -7.696 1.00105.69 H -ATOM 683 HA HIS A 48 -0.629 -0.770 -6.783 1.00116.71 H -ATOM 684 HB3 HIS A 48 -1.299 1.496 -6.629 1.00118.24 H -ATOM 685 HB2 HIS A 48 -2.061 0.884 -8.055 1.00118.24 H -ATOM 686 HE1 HIS A 48 0.135 3.875 -11.125 1.00140.46 H -ATOM 687 HD2 HIS A 48 0.491 3.663 -6.946 1.00124.14 H -ATOM 688 HE2 HIS A 48 1.068 4.990 -9.055 1.00122.77 H -ATOM 689 N LEU A 49 -1.232 -1.209 -9.466 1.00135.32 N -ATOM 690 CA LEU A 49 -1.338 -2.225 -10.518 1.00139.59 C -ATOM 691 C LEU A 49 -0.974 -1.683 -11.914 1.00132.85 C -ATOM 692 O LEU A 49 -1.842 -1.157 -12.608 1.00131.90 O -ATOM 693 CB LEU A 49 -2.761 -2.844 -10.503 1.00140.10 C -ATOM 694 CG LEU A 49 -3.370 -3.143 -9.113 1.00145.20 C -ATOM 695 CD1 LEU A 49 -4.709 -3.885 -9.265 1.00147.27 C -ATOM 696 CD2 LEU A 49 -2.421 -3.885 -8.151 1.00133.59 C -ATOM 697 H LEU A 49 -2.103 -0.824 -9.132 1.00135.32 H -ATOM 698 HA LEU A 49 -0.633 -3.028 -10.296 1.00139.59 H -ATOM 699 HB3 LEU A 49 -2.737 -3.760 -11.096 1.00140.10 H -ATOM 700 HB2 LEU A 49 -3.465 -2.185 -11.011 1.00140.10 H -ATOM 701 HG LEU A 49 -3.604 -2.188 -8.642 1.00145.20 H -ATOM 702 HD11 LEU A 49 -5.067 -4.270 -8.310 1.00147.27 H -ATOM 703 HD12 LEU A 49 -5.480 -3.219 -9.651 1.00147.27 H -ATOM 704 HD13 LEU A 49 -4.627 -4.729 -9.950 1.00147.27 H -ATOM 705 HD21 LEU A 49 -2.885 -4.771 -7.718 1.00133.59 H -ATOM 706 HD22 LEU A 49 -1.506 -4.225 -8.634 1.00133.59 H -ATOM 707 HD23 LEU A 49 -2.131 -3.241 -7.320 1.00133.59 H -ATOM 708 N NMA A 49A 0.287 -1.867 -12.331 1.00 0.00 N -ATOM 709 CA NMA A 49A 0.685 -1.627 -13.711 1.00 0.00 C -ATOM 710 H NMA A 49A 0.950 -2.325 -11.724 1.00 0.00 H -ATOM 711 1HA NMA A 49A 0.261 -0.708 -14.116 1.00 0.00 H -ATOM 712 2HA NMA A 49A 1.772 -1.604 -13.798 1.00 0.00 H -ATOM 713 3HA NMA A 49A 0.336 -2.450 -14.334 1.00 0.00 H -ATOM 714 CH3 ACE A 54 -6.080 -2.618 -12.778 1.00 0.00 C -ATOM 715 C ACE A 54 -7.533 -3.070 -12.696 1.00 0.00 C -ATOM 716 O ACE A 54 -7.977 -3.810 -13.571 1.00 0.00 O -ATOM 717 1H ACE A 54 -5.838 -2.300 -13.791 1.00 0.00 H -ATOM 718 2H ACE A 54 -5.883 -1.784 -12.104 1.00 0.00 H -ATOM 719 3H ACE A 54 -5.417 -3.439 -12.509 1.00 0.00 H -ATOM 720 N LEU A 55 -8.262 -2.623 -11.654 1.00159.78 N -ATOM 721 CA LEU A 55 -9.671 -2.950 -11.383 1.00168.47 C -ATOM 722 C LEU A 55 -9.847 -4.462 -11.128 1.00173.45 C -ATOM 723 O LEU A 55 -10.023 -5.208 -12.086 1.00172.14 O -ATOM 724 CB LEU A 55 -10.569 -2.367 -12.520 1.00167.33 C -ATOM 725 CG LEU A 55 -12.092 -2.637 -12.464 1.00159.41 C -ATOM 726 CD1 LEU A 55 -12.526 -3.972 -13.102 1.00146.93 C -ATOM 727 CD2 LEU A 55 -12.703 -2.412 -11.072 1.00154.38 C -ATOM 728 H1 LEU A 55 -7.823 -2.012 -10.982 1.00159.78 H -ATOM 729 HA LEU A 55 -9.917 -2.435 -10.455 1.00168.47 H -ATOM 730 HB3 LEU A 55 -10.213 -2.668 -13.504 1.00167.33 H -ATOM 731 HB2 LEU A 55 -10.431 -1.286 -12.499 1.00167.33 H -ATOM 732 HG LEU A 55 -12.523 -1.869 -13.106 1.00159.41 H -ATOM 733 HD11 LEU A 55 -13.426 -3.835 -13.700 1.00146.93 H -ATOM 734 HD12 LEU A 55 -11.766 -4.374 -13.772 1.00146.93 H -ATOM 735 HD13 LEU A 55 -12.748 -4.735 -12.357 1.00146.93 H -ATOM 736 HD21 LEU A 55 -13.675 -1.926 -11.154 1.00154.38 H -ATOM 737 HD22 LEU A 55 -12.852 -3.348 -10.533 1.00154.38 H -ATOM 738 HD23 LEU A 55 -12.084 -1.769 -10.448 1.00154.38 H -ATOM 739 N LEU A 56 -9.747 -4.891 -9.858 1.00174.41 N -ATOM 740 CA LEU A 56 -9.741 -6.308 -9.464 1.00172.70 C -ATOM 741 C LEU A 56 -10.030 -6.499 -7.963 1.00163.78 C -ATOM 742 O LEU A 56 -10.098 -5.524 -7.213 1.00140.17 O -ATOM 743 CB LEU A 56 -8.381 -6.961 -9.849 1.00169.91 C -ATOM 744 CG LEU A 56 -8.408 -7.816 -11.131 1.00162.05 C -ATOM 745 CD1 LEU A 56 -6.988 -8.276 -11.493 1.00158.32 C -ATOM 746 CD2 LEU A 56 -9.409 -8.987 -11.037 1.00156.10 C -ATOM 747 H LEU A 56 -9.611 -4.229 -9.108 1.00174.41 H -ATOM 748 HA LEU A 56 -10.562 -6.799 -9.988 1.00172.70 H -ATOM 749 HB3 LEU A 56 -8.008 -7.599 -9.047 1.00169.91 H -ATOM 750 HB2 LEU A 56 -7.619 -6.186 -9.948 1.00169.91 H -ATOM 751 HG LEU A 56 -8.725 -7.206 -11.971 1.00162.05 H -ATOM 752 HD11 LEU A 56 -6.988 -9.191 -12.084 1.00158.32 H -ATOM 753 HD12 LEU A 56 -6.488 -7.520 -12.098 1.00158.32 H -ATOM 754 HD13 LEU A 56 -6.372 -8.440 -10.610 1.00158.32 H -ATOM 755 HD21 LEU A 56 -8.978 -9.930 -11.369 1.00156.10 H -ATOM 756 HD22 LEU A 56 -9.768 -9.142 -10.022 1.00156.10 H -ATOM 757 HD23 LEU A 56 -10.280 -8.800 -11.665 1.00156.10 H -ATOM 758 N ASP A 57 -10.171 -7.779 -7.568 1.00159.08 N -ATOM 759 CA ASP A 57 -10.380 -8.236 -6.192 1.00175.15 C -ATOM 760 C ASP A 57 -9.790 -9.645 -5.965 1.00177.47 C -ATOM 761 O ASP A 57 -9.330 -9.917 -4.858 1.00182.53 O -ATOM 762 CB ASP A 57 -11.876 -8.159 -5.780 1.00175.43 C -ATOM 763 CG ASP A 57 -12.198 -8.551 -4.327 1.00172.26 C -ATOM 764 OD1 ASP A 57 -12.350 -9.764 -4.059 1.00166.48 O -ATOM 765 OD2 ASP A 57 -12.150 -7.639 -3.475 1.00162.24 O1- -ATOM 766 H ASP A 57 -10.087 -8.506 -8.261 1.00159.08 H -ATOM 767 HA ASP A 57 -9.820 -7.566 -5.538 1.00175.15 H -ATOM 768 HB3 ASP A 57 -12.466 -8.784 -6.452 1.00175.43 H -ATOM 769 HB2 ASP A 57 -12.246 -7.149 -5.960 1.00175.43 H -ATOM 770 N SER A 58 -9.839 -10.524 -6.981 1.00164.95 N -ATOM 771 CA SER A 58 -9.430 -11.932 -6.908 1.00158.10 C -ATOM 772 C SER A 58 -8.003 -12.166 -6.378 1.00151.35 C -ATOM 773 O SER A 58 -7.857 -12.849 -5.364 1.00117.38 O -ATOM 774 CB SER A 58 -9.722 -12.625 -8.253 1.00157.16 C -ATOM 775 OG SER A 58 -9.275 -11.867 -9.356 1.00149.17 O -ATOM 776 H SER A 58 -10.241 -10.248 -7.863 1.00164.95 H -ATOM 777 HA SER A 58 -10.093 -12.398 -6.177 1.00158.10 H -ATOM 778 HB3 SER A 58 -10.796 -12.772 -8.367 1.00157.16 H -ATOM 779 HB2 SER A 58 -9.267 -13.615 -8.290 1.00157.16 H -ATOM 780 HG SER A 58 -8.320 -11.954 -9.462 1.00149.17 H -ATOM 781 N GLU A 59 -7.002 -11.535 -7.013 1.00163.10 N -ATOM 782 CA GLU A 59 -5.612 -11.504 -6.553 1.00153.45 C -ATOM 783 C GLU A 59 -5.309 -10.187 -5.812 1.00139.86 C -ATOM 784 O GLU A 59 -4.328 -9.510 -6.113 1.00127.87 O -ATOM 785 CB GLU A 59 -4.647 -11.817 -7.719 1.00154.05 C -ATOM 786 CG GLU A 59 -4.793 -10.930 -8.971 1.00163.82 C -ATOM 787 CD GLU A 59 -5.533 -11.644 -10.102 1.00171.24 C -ATOM 788 OE1 GLU A 59 -6.672 -11.227 -10.383 1.00177.51 O -ATOM 789 OE2 GLU A 59 -4.962 -12.603 -10.663 1.00160.52 O1- -ATOM 790 H GLU A 59 -7.202 -10.987 -7.838 1.00163.10 H -ATOM 791 HA GLU A 59 -5.451 -12.291 -5.815 1.00153.45 H -ATOM 792 HB3 GLU A 59 -4.739 -12.875 -7.967 1.00154.05 H -ATOM 793 HB2 GLU A 59 -3.620 -11.718 -7.382 1.00154.05 H -ATOM 794 HG3 GLU A 59 -3.801 -10.668 -9.341 1.00163.82 H -ATOM 795 HG2 GLU A 59 -5.273 -9.980 -8.732 1.00163.82 H -ATOM 796 N ARG A 60 -6.156 -9.871 -4.820 1.00132.08 N -ATOM 797 CA ARG A 60 -5.892 -8.875 -3.781 1.00132.01 C -ATOM 798 C ARG A 60 -5.078 -9.503 -2.642 1.00136.51 C -ATOM 799 O ARG A 60 -4.197 -8.839 -2.099 1.00130.23 O -ATOM 800 CB ARG A 60 -7.238 -8.340 -3.267 1.00131.89 C -ATOM 801 CG ARG A 60 -7.183 -7.349 -2.089 1.00133.48 C -ATOM 802 CD ARG A 60 -8.577 -7.013 -1.543 1.00131.53 C -ATOM 803 NE ARG A 60 -9.367 -6.252 -2.519 1.00134.77 N -ATOM 804 CZ ARG A 60 -9.365 -4.923 -2.712 1.00133.64 C -ATOM 805 NH1 ARG A 60 -8.677 -4.083 -1.927 1.00135.82 N -ATOM 806 NH2 ARG A 60 -10.081 -4.422 -3.723 1.00124.62 N1+ -ATOM 807 H ARG A 60 -6.981 -10.439 -4.686 1.00132.08 H -ATOM 808 HA ARG A 60 -5.321 -8.045 -4.201 1.00132.01 H -ATOM 809 HB3 ARG A 60 -7.841 -9.190 -2.946 1.00131.89 H -ATOM 810 HB2 ARG A 60 -7.767 -7.883 -4.102 1.00131.89 H -ATOM 811 HG3 ARG A 60 -6.737 -6.435 -2.479 1.00133.48 H -ATOM 812 HG2 ARG A 60 -6.537 -7.653 -1.273 1.00133.48 H -ATOM 813 HD3 ARG A 60 -8.538 -6.556 -0.553 1.00131.53 H -ATOM 814 HD2 ARG A 60 -9.136 -7.940 -1.419 1.00131.53 H -ATOM 815 HE ARG A 60 -9.981 -6.809 -3.102 1.00134.77 H -ATOM 816 HH12 ARG A 60 -8.717 -3.085 -2.089 1.00135.82 H -ATOM 817 HH11 ARG A 60 -8.134 -4.434 -1.150 1.00135.82 H -ATOM 818 HH22 ARG A 60 -10.113 -3.426 -3.887 1.00124.62 H -ATOM 819 HH21 ARG A 60 -10.602 -5.038 -4.331 1.00124.62 H -ATOM 820 N LYS A 61 -5.380 -10.775 -2.321 1.00140.65 N -ATOM 821 CA LYS A 61 -4.639 -11.618 -1.378 1.00144.73 C -ATOM 822 C LYS A 61 -3.192 -11.857 -1.815 1.00139.19 C -ATOM 823 O LYS A 61 -2.310 -11.859 -0.959 1.00126.29 O -ATOM 824 CB LYS A 61 -5.399 -12.946 -1.151 1.00142.22 C -ATOM 825 CG LYS A 61 -6.410 -12.909 0.009 1.00145.57 C -ATOM 826 CD LYS A 61 -7.321 -11.672 0.018 1.00148.35 C -ATOM 827 CE LYS A 61 -8.357 -11.687 1.144 1.00138.04 C -ATOM 828 NZ LYS A 61 -9.066 -10.398 1.230 1.00135.01 N1+ -ATOM 829 H LYS A 61 -6.130 -11.235 -2.817 1.00140.65 H -ATOM 830 HA LYS A 61 -4.579 -11.081 -0.432 1.00144.73 H -ATOM 831 HB3 LYS A 61 -4.695 -13.746 -0.917 1.00142.22 H -ATOM 832 HB2 LYS A 61 -5.888 -13.258 -2.074 1.00142.22 H -ATOM 833 HG3 LYS A 61 -5.863 -12.951 0.951 1.00145.57 H -ATOM 834 HG2 LYS A 61 -7.022 -13.812 -0.023 1.00145.57 H -ATOM 835 HD3 LYS A 61 -7.828 -11.595 -0.945 1.00148.35 H -ATOM 836 HD2 LYS A 61 -6.719 -10.772 0.117 1.00148.35 H -ATOM 837 HE3 LYS A 61 -7.869 -11.870 2.101 1.00138.04 H -ATOM 838 HE2 LYS A 61 -9.079 -12.490 0.990 1.00138.04 H -ATOM 839 HZ1 LYS A 61 -9.546 -10.219 0.361 1.00135.01 H -ATOM 840 HZ2 LYS A 61 -9.739 -10.434 1.981 1.00135.01 H -ATOM 841 HZ3 LYS A 61 -8.403 -9.658 1.409 1.00135.01 H -ATOM 842 N ASP A 62 -2.980 -11.968 -3.137 1.00140.79 N -ATOM 843 CA ASP A 62 -1.680 -11.965 -3.807 1.00147.10 C -ATOM 844 C ASP A 62 -0.794 -10.796 -3.322 1.00143.49 C -ATOM 845 O ASP A 62 0.321 -11.038 -2.863 1.00148.24 O -ATOM 846 CB ASP A 62 -1.890 -11.951 -5.338 1.00155.35 C -ATOM 847 CG ASP A 62 -0.634 -12.077 -6.211 1.00160.16 C -ATOM 848 OD1 ASP A 62 0.011 -11.037 -6.463 1.00153.41 O -ATOM 849 OD2 ASP A 62 -0.275 -13.235 -6.514 1.00159.93 O1- -ATOM 850 H ASP A 62 -3.779 -11.952 -3.754 1.00140.79 H -ATOM 851 HA ASP A 62 -1.181 -12.897 -3.537 1.00147.10 H -ATOM 852 HB3 ASP A 62 -2.397 -11.028 -5.609 1.00155.35 H -ATOM 853 HB2 ASP A 62 -2.586 -12.747 -5.604 1.00155.35 H -ATOM 854 N VAL A 63 -1.346 -9.571 -3.379 1.00131.99 N -ATOM 855 CA VAL A 63 -0.672 -8.326 -3.004 1.00113.32 C -ATOM 856 C VAL A 63 -0.455 -8.175 -1.485 1.00114.43 C -ATOM 857 O VAL A 63 0.610 -7.709 -1.082 1.00126.20 O -ATOM 858 CB VAL A 63 -1.449 -7.084 -3.530 1.00105.78 C -ATOM 859 CG1 VAL A 63 -0.891 -5.724 -3.056 1.00 99.87 C -ATOM 860 CG2 VAL A 63 -1.524 -7.098 -5.066 1.00117.34 C -ATOM 861 H VAL A 63 -2.279 -9.470 -3.751 1.00131.99 H -ATOM 862 HA VAL A 63 0.314 -8.333 -3.475 1.00113.32 H -ATOM 863 HB VAL A 63 -2.474 -7.142 -3.167 1.00105.78 H -ATOM 864 HG11 VAL A 63 -1.387 -4.899 -3.564 1.00 99.87 H -ATOM 865 HG12 VAL A 63 -1.036 -5.561 -1.989 1.00 99.87 H -ATOM 866 HG13 VAL A 63 0.174 -5.641 -3.273 1.00 99.87 H -ATOM 867 HG21 VAL A 63 -2.040 -6.220 -5.451 1.00117.34 H -ATOM 868 HG22 VAL A 63 -0.528 -7.112 -5.509 1.00117.34 H -ATOM 869 HG23 VAL A 63 -2.061 -7.972 -5.435 1.00117.34 H -ATOM 870 N LEU A 64 -1.445 -8.571 -0.666 1.00110.24 N -ATOM 871 CA LEU A 64 -1.369 -8.531 0.801 1.00113.52 C -ATOM 872 C LEU A 64 -0.254 -9.427 1.361 1.00105.63 C -ATOM 873 O LEU A 64 0.407 -9.023 2.316 1.00 91.92 O -ATOM 874 CB LEU A 64 -2.723 -8.956 1.401 1.00131.88 C -ATOM 875 CG LEU A 64 -3.846 -7.906 1.277 1.00138.12 C -ATOM 876 CD1 LEU A 64 -5.222 -8.585 1.248 1.00150.36 C -ATOM 877 CD2 LEU A 64 -3.775 -6.857 2.402 1.00134.24 C -ATOM 878 H LEU A 64 -2.301 -8.932 -1.063 1.00110.24 H -ATOM 879 HA LEU A 64 -1.152 -7.505 1.103 1.00113.52 H -ATOM 880 HB3 LEU A 64 -2.615 -9.226 2.452 1.00131.88 H -ATOM 881 HB2 LEU A 64 -3.029 -9.877 0.904 1.00131.88 H -ATOM 882 HG LEU A 64 -3.729 -7.383 0.327 1.00138.12 H -ATOM 883 HD11 LEU A 64 -6.009 -7.940 1.640 1.00150.36 H -ATOM 884 HD12 LEU A 64 -5.496 -8.845 0.231 1.00150.36 H -ATOM 885 HD13 LEU A 64 -5.231 -9.506 1.830 1.00150.36 H -ATOM 886 HD21 LEU A 64 -3.906 -5.853 2.002 1.00134.24 H -ATOM 887 HD22 LEU A 64 -4.550 -7.005 3.153 1.00134.24 H -ATOM 888 HD23 LEU A 64 -2.819 -6.883 2.924 1.00134.24 H -ATOM 889 N ARG A 65 -0.044 -10.602 0.740 1.00107.77 N -ATOM 890 CA ARG A 65 1.058 -11.508 1.057 1.00110.09 C -ATOM 891 C ARG A 65 2.425 -10.855 0.783 1.00105.04 C -ATOM 892 O ARG A 65 3.299 -10.952 1.640 1.00 93.21 O -ATOM 893 CB ARG A 65 0.869 -12.849 0.315 1.00115.89 C -ATOM 894 CG ARG A 65 2.028 -13.845 0.504 1.00120.96 C -ATOM 895 CD ARG A 65 1.867 -15.125 -0.326 1.00133.35 C -ATOM 896 NE ARG A 65 3.176 -15.752 -0.584 1.00139.37 N -ATOM 897 CZ ARG A 65 3.984 -15.493 -1.633 1.00137.62 C -ATOM 898 NH1 ARG A 65 3.630 -14.654 -2.620 1.00135.94 N -ATOM 899 NH2 ARG A 65 5.180 -16.089 -1.699 1.00128.76 N1+ -ATOM 900 H ARG A 65 -0.638 -10.872 -0.032 1.00107.77 H -ATOM 901 HA ARG A 65 1.011 -11.719 2.127 1.00110.09 H -ATOM 902 HB3 ARG A 65 0.766 -12.647 -0.751 1.00115.89 H -ATOM 903 HB2 ARG A 65 -0.069 -13.312 0.624 1.00115.89 H -ATOM 904 HG3 ARG A 65 2.039 -14.114 1.560 1.00120.96 H -ATOM 905 HG2 ARG A 65 2.996 -13.388 0.302 1.00120.96 H -ATOM 906 HD3 ARG A 65 1.259 -14.987 -1.220 1.00133.35 H -ATOM 907 HD2 ARG A 65 1.336 -15.857 0.283 1.00133.35 H -ATOM 908 HE ARG A 65 3.503 -16.388 0.127 1.00139.37 H -ATOM 909 HH12 ARG A 65 4.240 -14.486 -3.405 1.00135.94 H -ATOM 910 HH11 ARG A 65 2.735 -14.186 -2.585 1.00135.94 H -ATOM 911 HH22 ARG A 65 5.791 -15.926 -2.485 1.00128.76 H -ATOM 912 HH21 ARG A 65 5.477 -16.721 -0.969 1.00128.76 H -ATOM 913 N GLU A 66 2.564 -10.164 -0.364 1.00 90.57 N -ATOM 914 CA GLU A 66 3.742 -9.369 -0.721 1.00 97.63 C -ATOM 915 C GLU A 66 4.108 -8.328 0.359 1.00 93.39 C -ATOM 916 O GLU A 66 5.248 -8.325 0.811 1.00 97.61 O -ATOM 917 CB GLU A 66 3.592 -8.818 -2.163 1.00102.04 C -ATOM 918 CG GLU A 66 4.675 -7.817 -2.630 1.00115.36 C -ATOM 919 CD GLU A 66 4.627 -7.397 -4.109 1.00122.91 C -ATOM 920 OE1 GLU A 66 5.463 -6.540 -4.476 1.00106.02 O -ATOM 921 OE2 GLU A 66 3.790 -7.936 -4.866 1.00129.00 O1- -ATOM 922 H GLU A 66 1.793 -10.126 -1.015 1.00 90.57 H -ATOM 923 HA GLU A 66 4.579 -10.070 -0.750 1.00 97.63 H -ATOM 924 HB3 GLU A 66 2.614 -8.369 -2.303 1.00102.04 H -ATOM 925 HB2 GLU A 66 3.608 -9.679 -2.832 1.00102.04 H -ATOM 926 HG3 GLU A 66 5.641 -8.282 -2.486 1.00115.36 H -ATOM 927 HG2 GLU A 66 4.660 -6.919 -2.013 1.00115.36 H -ATOM 928 N ALA A 67 3.115 -7.564 0.848 1.00 76.33 N -ATOM 929 CA ALA A 67 3.274 -6.632 1.968 1.00 78.26 C -ATOM 930 C ALA A 67 3.718 -7.299 3.280 1.00 78.43 C -ATOM 931 O ALA A 67 4.581 -6.746 3.959 1.00 83.63 O -ATOM 932 CB ALA A 67 1.964 -5.868 2.190 1.00 80.77 C -ATOM 933 H ALA A 67 2.188 -7.641 0.452 1.00 76.33 H -ATOM 934 HA ALA A 67 4.041 -5.910 1.680 1.00 78.26 H -ATOM 935 HB1 ALA A 67 2.084 -5.072 2.923 1.00 80.77 H -ATOM 936 HB2 ALA A 67 1.623 -5.415 1.264 1.00 80.77 H -ATOM 937 HB3 ALA A 67 1.165 -6.520 2.542 1.00 80.77 H -ATOM 938 N GLU A 68 3.140 -8.472 3.597 1.00 79.54 N -ATOM 939 CA GLU A 68 3.437 -9.246 4.803 1.00 84.32 C -ATOM 940 C GLU A 68 4.885 -9.761 4.815 1.00 77.70 C -ATOM 941 O GLU A 68 5.524 -9.707 5.863 1.00 77.93 O -ATOM 942 CB GLU A 68 2.426 -10.402 4.948 1.00 90.25 C -ATOM 943 CG GLU A 68 2.515 -11.155 6.299 1.00 93.98 C -ATOM 944 CD GLU A 68 1.900 -12.560 6.283 1.00110.23 C -ATOM 945 OE1 GLU A 68 2.249 -13.341 5.369 1.00105.03 O -ATOM 946 OE2 GLU A 68 1.116 -12.852 7.212 1.00122.52 O1- -ATOM 947 H GLU A 68 2.435 -8.859 2.984 1.00 79.54 H -ATOM 948 HA GLU A 68 3.310 -8.577 5.656 1.00 84.32 H -ATOM 949 HB3 GLU A 68 2.561 -11.088 4.114 1.00 90.25 H -ATOM 950 HB2 GLU A 68 1.413 -10.012 4.838 1.00 90.25 H -ATOM 951 HG3 GLU A 68 2.053 -10.546 7.078 1.00 93.98 H -ATOM 952 HG2 GLU A 68 3.550 -11.290 6.609 1.00 93.98 H -ATOM 953 N ILE A 69 5.382 -10.207 3.647 1.00 83.09 N -ATOM 954 CA ILE A 69 6.770 -10.610 3.444 1.00 82.84 C -ATOM 955 C ILE A 69 7.724 -9.426 3.660 1.00 79.27 C -ATOM 956 O ILE A 69 8.629 -9.573 4.475 1.00 70.78 O -ATOM 957 CB ILE A 69 7.019 -11.255 2.050 1.00 81.19 C -ATOM 958 CG1 ILE A 69 6.252 -12.592 1.930 1.00 92.56 C -ATOM 959 CG2 ILE A 69 8.507 -11.507 1.718 1.00 88.25 C -ATOM 960 CD1 ILE A 69 6.078 -13.078 0.487 1.00101.51 C -ATOM 961 H ILE A 69 4.782 -10.236 2.834 1.00 83.09 H -ATOM 962 HA ILE A 69 7.000 -11.361 4.202 1.00 82.84 H -ATOM 963 HB ILE A 69 6.623 -10.572 1.298 1.00 81.19 H -ATOM 964 HG13 ILE A 69 5.261 -12.508 2.372 1.00 92.56 H -ATOM 965 HG12 ILE A 69 6.758 -13.361 2.513 1.00 92.56 H -ATOM 966 HG21 ILE A 69 8.632 -11.886 0.705 1.00 88.25 H -ATOM 967 HG22 ILE A 69 9.140 -10.627 1.796 1.00 88.25 H -ATOM 968 HG23 ILE A 69 8.915 -12.250 2.400 1.00 88.25 H -ATOM 969 HD11 ILE A 69 5.360 -13.895 0.447 1.00101.51 H -ATOM 970 HD12 ILE A 69 5.709 -12.282 -0.159 1.00101.51 H -ATOM 971 HD13 ILE A 69 7.014 -13.448 0.071 1.00101.51 H -ATOM 972 N LEU A 70 7.477 -8.273 3.002 1.00 71.08 N -ATOM 973 CA LEU A 70 8.277 -7.049 3.171 1.00 68.58 C -ATOM 974 C LEU A 70 8.364 -6.607 4.645 1.00 69.57 C -ATOM 975 O LEU A 70 9.444 -6.247 5.108 1.00 79.29 O -ATOM 976 CB LEU A 70 7.717 -5.888 2.302 1.00 72.63 C -ATOM 977 CG LEU A 70 8.737 -5.171 1.381 1.00 77.75 C -ATOM 978 CD1 LEU A 70 8.210 -3.796 0.929 1.00 76.40 C -ATOM 979 CD2 LEU A 70 10.161 -5.042 1.936 1.00 76.88 C -ATOM 980 H LEU A 70 6.696 -8.220 2.364 1.00 71.08 H -ATOM 981 HA LEU A 70 9.280 -7.318 2.842 1.00 68.58 H -ATOM 982 HB3 LEU A 70 7.256 -5.141 2.951 1.00 72.63 H -ATOM 983 HB2 LEU A 70 6.891 -6.241 1.685 1.00 72.63 H -ATOM 984 HG LEU A 70 8.834 -5.786 0.492 1.00 77.75 H -ATOM 985 HD11 LEU A 70 8.450 -3.613 -0.115 1.00 76.40 H -ATOM 986 HD12 LEU A 70 7.128 -3.714 1.033 1.00 76.40 H -ATOM 987 HD13 LEU A 70 8.654 -2.983 1.503 1.00 76.40 H -ATOM 988 HD21 LEU A 70 10.685 -4.197 1.491 1.00 76.88 H -ATOM 989 HD22 LEU A 70 10.169 -4.912 3.011 1.00 76.88 H -ATOM 990 HD23 LEU A 70 10.751 -5.923 1.699 1.00 76.88 H -ATOM 991 N HIS A 71 7.225 -6.688 5.350 1.00 69.30 N -ATOM 992 CA HIS A 71 7.061 -6.325 6.754 1.00 74.64 C -ATOM 993 C HIS A 71 7.714 -7.320 7.732 1.00 69.82 C -ATOM 994 O HIS A 71 8.141 -6.905 8.807 1.00 70.46 O -ATOM 995 CB HIS A 71 5.553 -6.147 7.017 1.00 83.80 C -ATOM 996 CG HIS A 71 5.172 -5.841 8.439 1.00 82.66 C -ATOM 997 ND1 HIS A 71 5.622 -4.705 9.114 1.00 90.04 N -ATOM 998 CE1 HIS A 71 5.113 -4.807 10.333 1.00 90.43 C -ATOM 999 NE2 HIS A 71 4.361 -5.894 10.489 1.00 94.62 N -ATOM 1000 CD2 HIS A 71 4.378 -6.577 9.288 1.00 93.98 C -ATOM 1001 H HIS A 71 6.383 -6.993 4.880 1.00 69.30 H -ATOM 1002 HA HIS A 71 7.549 -5.363 6.918 1.00 74.64 H -ATOM 1003 HB3 HIS A 71 5.021 -7.051 6.720 1.00 83.80 H -ATOM 1004 HB2 HIS A 71 5.151 -5.350 6.395 1.00 83.80 H -ATOM 1005 HE1 HIS A 71 5.273 -4.076 11.111 1.00 90.43 H -ATOM 1006 HD2 HIS A 71 3.847 -7.506 9.140 1.00 93.98 H -ATOM 1007 HE2 HIS A 71 3.847 -6.156 11.320 1.00 94.62 H -ATOM 1008 N LYS A 72 7.797 -8.602 7.348 1.00 72.13 N -ATOM 1009 CA LYS A 72 8.488 -9.639 8.110 1.00 74.33 C -ATOM 1010 C LYS A 72 10.007 -9.590 7.866 1.00 74.31 C -ATOM 1011 O LYS A 72 10.763 -9.926 8.770 1.00 60.34 O -ATOM 1012 CB LYS A 72 7.903 -11.017 7.741 1.00 82.94 C -ATOM 1013 CG LYS A 72 8.380 -12.167 8.645 1.00 86.43 C -ATOM 1014 CD LYS A 72 8.032 -13.547 8.081 1.00 95.50 C -ATOM 1015 CE LYS A 72 8.669 -14.678 8.900 1.00 98.44 C -ATOM 1016 NZ LYS A 72 8.654 -15.949 8.162 1.00102.11 N1+ -ATOM 1017 H LYS A 72 7.391 -8.887 6.468 1.00 72.13 H -ATOM 1018 HA LYS A 72 8.312 -9.473 9.174 1.00 74.33 H -ATOM 1019 HB3 LYS A 72 8.140 -11.237 6.699 1.00 82.94 H -ATOM 1020 HB2 LYS A 72 6.815 -10.979 7.800 1.00 82.94 H -ATOM 1021 HG3 LYS A 72 7.937 -12.054 9.635 1.00 86.43 H -ATOM 1022 HG2 LYS A 72 9.455 -12.120 8.796 1.00 86.43 H -ATOM 1023 HD3 LYS A 72 8.365 -13.596 7.043 1.00 95.50 H -ATOM 1024 HD2 LYS A 72 6.948 -13.669 8.062 1.00 95.50 H -ATOM 1025 HE3 LYS A 72 8.161 -14.797 9.857 1.00 98.44 H -ATOM 1026 HE2 LYS A 72 9.713 -14.446 9.116 1.00 98.44 H -ATOM 1027 HZ1 LYS A 72 9.103 -16.666 8.717 1.00102.11 H -ATOM 1028 HZ2 LYS A 72 7.700 -16.220 7.975 1.00102.11 H -ATOM 1029 HZ3 LYS A 72 9.152 -15.843 7.291 1.00102.11 H -ATOM 1030 N ALA A 73 10.421 -9.168 6.662 1.00 66.94 N -ATOM 1031 CA ALA A 73 11.808 -9.060 6.218 1.00 67.76 C -ATOM 1032 C ALA A 73 12.498 -7.750 6.632 1.00 66.20 C -ATOM 1033 O ALA A 73 13.614 -7.518 6.173 1.00 62.97 O -ATOM 1034 CB ALA A 73 11.839 -9.251 4.695 1.00 64.08 C -ATOM 1035 H ALA A 73 9.724 -8.931 5.968 1.00 66.94 H -ATOM 1036 HA ALA A 73 12.385 -9.863 6.672 1.00 67.76 H -ATOM 1037 HB1 ALA A 73 12.849 -9.170 4.295 1.00 64.08 H -ATOM 1038 HB2 ALA A 73 11.459 -10.234 4.415 1.00 64.08 H -ATOM 1039 HB3 ALA A 73 11.221 -8.503 4.198 1.00 64.08 H -ATOM 1040 N ARG A 74 11.853 -6.932 7.486 1.00 62.95 N -ATOM 1041 CA ARG A 74 12.367 -5.661 8.006 1.00 65.23 C -ATOM 1042 C ARG A 74 13.784 -5.761 8.566 1.00 61.21 C -ATOM 1043 O ARG A 74 14.035 -6.565 9.460 1.00 59.52 O -ATOM 1044 CB ARG A 74 11.490 -5.152 9.152 1.00 68.02 C -ATOM 1045 CG ARG A 74 10.229 -4.445 8.696 1.00 74.77 C -ATOM 1046 CD ARG A 74 9.440 -4.018 9.935 1.00 84.53 C -ATOM 1047 NE ARG A 74 8.273 -3.219 9.588 1.00 87.29 N -ATOM 1048 CZ ARG A 74 8.241 -1.935 9.211 1.00 88.89 C -ATOM 1049 NH1 ARG A 74 9.348 -1.193 9.051 1.00 93.80 N -ATOM 1050 NH2 ARG A 74 7.041 -1.395 8.996 1.00 94.11 N1+ -ATOM 1051 H ARG A 74 10.934 -7.199 7.811 1.00 62.95 H -ATOM 1052 HA ARG A 74 12.354 -4.945 7.188 1.00 65.23 H -ATOM 1053 HB3 ARG A 74 12.045 -4.422 9.745 1.00 68.02 H -ATOM 1054 HB2 ARG A 74 11.252 -5.970 9.834 1.00 68.02 H -ATOM 1055 HG3 ARG A 74 9.657 -5.144 8.094 1.00 74.77 H -ATOM 1056 HG2 ARG A 74 10.449 -3.605 8.038 1.00 74.77 H -ATOM 1057 HD3 ARG A 74 10.062 -3.530 10.686 1.00 84.53 H -ATOM 1058 HD2 ARG A 74 9.032 -4.908 10.412 1.00 84.53 H -ATOM 1059 HE ARG A 74 7.399 -3.732 9.577 1.00 87.29 H -ATOM 1060 HH12 ARG A 74 9.282 -0.236 8.736 1.00 93.80 H -ATOM 1061 HH11 ARG A 74 10.256 -1.598 9.224 1.00 93.80 H -ATOM 1062 HH22 ARG A 74 6.966 -0.458 8.622 1.00 94.11 H -ATOM 1063 HH21 ARG A 74 6.203 -1.941 9.130 1.00 94.11 H -ATOM 1064 N PHE A 75 14.662 -4.902 8.049 1.00 55.04 N -ATOM 1065 CA PHE A 75 16.062 -4.854 8.426 1.00 53.38 C -ATOM 1066 C PHE A 75 16.674 -3.575 7.858 1.00 53.93 C -ATOM 1067 O PHE A 75 16.101 -2.943 6.972 1.00 59.70 O -ATOM 1068 CB PHE A 75 16.781 -6.117 7.903 1.00 51.17 C -ATOM 1069 CG PHE A 75 18.162 -6.354 8.473 1.00 52.21 C -ATOM 1070 CD1 PHE A 75 18.333 -6.459 9.868 1.00 50.33 C -ATOM 1071 CE1 PHE A 75 19.589 -6.720 10.393 1.00 50.91 C -ATOM 1072 CZ PHE A 75 20.676 -6.895 9.548 1.00 52.93 C -ATOM 1073 CD2 PHE A 75 19.272 -6.532 7.624 1.00 49.86 C -ATOM 1074 CE2 PHE A 75 20.518 -6.805 8.172 1.00 50.24 C -ATOM 1075 H PHE A 75 14.369 -4.231 7.350 1.00 55.04 H -ATOM 1076 HA PHE A 75 16.111 -4.805 9.514 1.00 53.38 H -ATOM 1077 HB3 PHE A 75 16.843 -6.071 6.820 1.00 51.17 H -ATOM 1078 HB2 PHE A 75 16.207 -7.016 8.117 1.00 51.17 H -ATOM 1079 HD1 PHE A 75 17.489 -6.353 10.534 1.00 50.33 H -ATOM 1080 HE1 PHE A 75 19.719 -6.803 11.461 1.00 50.91 H -ATOM 1081 HZ PHE A 75 21.649 -7.113 9.961 1.00 52.93 H -ATOM 1082 HD2 PHE A 75 19.160 -6.473 6.552 1.00 49.86 H -ATOM 1083 HE2 PHE A 75 21.368 -6.962 7.526 1.00 50.24 H -ATOM 1084 N SER A 76 17.859 -3.232 8.372 1.00 51.98 N -ATOM 1085 CA SER A 76 18.583 -2.000 8.069 1.00 48.49 C -ATOM 1086 C SER A 76 18.945 -1.832 6.583 1.00 49.62 C -ATOM 1087 O SER A 76 19.136 -0.698 6.154 1.00 50.60 O -ATOM 1088 CB SER A 76 19.853 -1.978 8.930 1.00 48.14 C -ATOM 1089 OG SER A 76 19.508 -2.088 10.295 1.00 54.87 O -ATOM 1090 H SER A 76 18.281 -3.836 9.060 1.00 51.98 H -ATOM 1091 HA SER A 76 17.947 -1.159 8.352 1.00 48.49 H -ATOM 1092 HB3 SER A 76 20.409 -1.052 8.780 1.00 48.14 H -ATOM 1093 HB2 SER A 76 20.519 -2.801 8.666 1.00 48.14 H -ATOM 1094 HG SER A 76 19.037 -2.914 10.433 1.00 54.87 H -ATOM 1095 N TYR A 77 19.020 -2.949 5.838 1.00 47.73 N -ATOM 1096 CA TYR A 77 19.456 -3.006 4.440 1.00 50.70 C -ATOM 1097 C TYR A 77 18.371 -3.539 3.493 1.00 50.63 C -ATOM 1098 O TYR A 77 18.675 -3.841 2.340 1.00 52.93 O -ATOM 1099 CB TYR A 77 20.764 -3.816 4.362 1.00 49.90 C -ATOM 1100 CG TYR A 77 21.837 -3.241 5.264 1.00 46.07 C -ATOM 1101 CD1 TYR A 77 22.390 -1.985 4.957 1.00 46.85 C -ATOM 1102 CE1 TYR A 77 23.304 -1.385 5.835 1.00 45.42 C -ATOM 1103 CZ TYR A 77 23.697 -2.051 7.005 1.00 49.51 C -ATOM 1104 OH TYR A 77 24.615 -1.458 7.814 1.00 54.22 O -ATOM 1105 CE2 TYR A 77 23.149 -3.310 7.320 1.00 50.53 C -ATOM 1106 CD2 TYR A 77 22.217 -3.903 6.448 1.00 51.02 C -ATOM 1107 H TYR A 77 18.836 -3.839 6.277 1.00 47.73 H -ATOM 1108 HA TYR A 77 19.666 -1.999 4.087 1.00 50.70 H -ATOM 1109 HB3 TYR A 77 21.148 -3.829 3.342 1.00 49.90 H -ATOM 1110 HB2 TYR A 77 20.581 -4.854 4.638 1.00 49.90 H -ATOM 1111 HD1 TYR A 77 22.097 -1.464 4.059 1.00 46.85 H -ATOM 1112 HE1 TYR A 77 23.714 -0.413 5.603 1.00 45.42 H -ATOM 1113 HH TYR A 77 24.668 -1.852 8.694 1.00 54.22 H -ATOM 1114 HE2 TYR A 77 23.447 -3.824 8.221 1.00 50.53 H -ATOM 1115 HD2 TYR A 77 21.787 -4.860 6.694 1.00 51.02 H -ATOM 1116 N ILE A 78 17.126 -3.603 3.981 1.00 50.33 N -ATOM 1117 CA ILE A 78 15.928 -3.927 3.214 1.00 52.82 C -ATOM 1118 C ILE A 78 15.042 -2.667 3.200 1.00 58.00 C -ATOM 1119 O ILE A 78 14.973 -1.982 4.220 1.00 61.41 O -ATOM 1120 CB ILE A 78 15.152 -5.093 3.895 1.00 52.20 C -ATOM 1121 CG1 ILE A 78 16.034 -6.356 4.066 1.00 52.09 C -ATOM 1122 CG2 ILE A 78 13.825 -5.437 3.193 1.00 56.64 C -ATOM 1123 CD1 ILE A 78 16.558 -6.990 2.774 1.00 58.46 C -ATOM 1124 H ILE A 78 16.957 -3.308 4.932 1.00 50.33 H -ATOM 1125 HA ILE A 78 16.176 -4.200 2.188 1.00 52.82 H -ATOM 1126 HB ILE A 78 14.889 -4.778 4.906 1.00 52.20 H -ATOM 1127 HG13 ILE A 78 15.500 -7.115 4.630 1.00 52.09 H -ATOM 1128 HG12 ILE A 78 16.904 -6.112 4.670 1.00 52.09 H -ATOM 1129 HG21 ILE A 78 13.383 -6.346 3.601 1.00 56.64 H -ATOM 1130 HG22 ILE A 78 13.083 -4.648 3.308 1.00 56.64 H -ATOM 1131 HG23 ILE A 78 13.985 -5.585 2.130 1.00 56.64 H -ATOM 1132 HD11 ILE A 78 16.770 -8.047 2.923 1.00 58.46 H -ATOM 1133 HD12 ILE A 78 15.849 -6.914 1.951 1.00 58.46 H -ATOM 1134 HD13 ILE A 78 17.489 -6.517 2.461 1.00 58.46 H -ATOM 1135 N LEU A 79 14.384 -2.385 2.061 1.00 54.57 N -ATOM 1136 CA LEU A 79 13.443 -1.271 1.875 1.00 58.15 C -ATOM 1137 C LEU A 79 12.313 -1.308 2.928 1.00 63.38 C -ATOM 1138 O LEU A 79 11.526 -2.252 2.889 1.00 56.56 O -ATOM 1139 CB LEU A 79 12.875 -1.352 0.440 1.00 58.23 C -ATOM 1140 CG LEU A 79 11.853 -0.249 0.067 1.00 65.37 C -ATOM 1141 CD1 LEU A 79 12.408 1.179 0.243 1.00 64.12 C -ATOM 1142 CD2 LEU A 79 11.315 -0.471 -1.354 1.00 63.61 C -ATOM 1143 H LEU A 79 14.494 -3.001 1.266 1.00 54.57 H -ATOM 1144 HA LEU A 79 14.006 -0.348 1.937 1.00 58.15 H -ATOM 1145 HB3 LEU A 79 12.413 -2.330 0.292 1.00 58.23 H -ATOM 1146 HB2 LEU A 79 13.706 -1.310 -0.267 1.00 58.23 H -ATOM 1147 HG LEU A 79 10.993 -0.353 0.728 1.00 65.37 H -ATOM 1148 HD11 LEU A 79 12.156 1.828 -0.594 1.00 64.12 H -ATOM 1149 HD12 LEU A 79 11.996 1.644 1.138 1.00 64.12 H -ATOM 1150 HD13 LEU A 79 13.494 1.187 0.331 1.00 64.12 H -ATOM 1151 HD21 LEU A 79 10.254 -0.246 -1.411 1.00 63.61 H -ATOM 1152 HD22 LEU A 79 11.819 0.157 -2.088 1.00 63.61 H -ATOM 1153 HD23 LEU A 79 11.436 -1.503 -1.682 1.00 63.61 H -ATOM 1154 N PRO A 80 12.259 -0.333 3.867 1.00 63.15 N -ATOM 1155 CA PRO A 80 11.210 -0.295 4.897 1.00 64.74 C -ATOM 1156 C PRO A 80 9.832 -0.008 4.299 1.00 63.84 C -ATOM 1157 O PRO A 80 9.660 0.998 3.612 1.00 65.24 O -ATOM 1158 CB PRO A 80 11.663 0.797 5.880 1.00 64.07 C -ATOM 1159 CG PRO A 80 13.142 0.961 5.601 1.00 62.35 C -ATOM 1160 CD PRO A 80 13.224 0.736 4.103 1.00 64.86 C -ATOM 1161 HA PRO A 80 11.208 -1.243 5.426 1.00 64.74 H -ATOM 1162 HB3 PRO A 80 11.470 0.528 6.918 1.00 64.07 H -ATOM 1163 HB2 PRO A 80 11.152 1.741 5.691 1.00 64.07 H -ATOM 1164 HG3 PRO A 80 13.690 0.166 6.108 1.00 62.35 H -ATOM 1165 HG2 PRO A 80 13.559 1.903 5.946 1.00 62.35 H -ATOM 1166 HD2 PRO A 80 12.938 1.625 3.541 1.00 64.86 H -ATOM 1167 HD3 PRO A 80 14.241 0.462 3.855 1.00 64.86 H -ATOM 1168 N ILE A 81 8.888 -0.913 4.573 1.00 70.52 N -ATOM 1169 CA ILE A 81 7.471 -0.731 4.281 1.00 68.09 C -ATOM 1170 C ILE A 81 6.851 0.185 5.354 1.00 67.41 C -ATOM 1171 O ILE A 81 7.213 0.078 6.521 1.00 64.91 O -ATOM 1172 CB ILE A 81 6.754 -2.106 4.220 1.00 71.13 C -ATOM 1173 CG1 ILE A 81 5.273 -1.993 3.796 1.00 74.84 C -ATOM 1174 CG2 ILE A 81 6.911 -2.936 5.506 1.00 68.75 C -ATOM 1175 CD1 ILE A 81 4.625 -3.336 3.444 1.00 79.16 C -ATOM 1176 H ILE A 81 9.124 -1.726 5.122 1.00 70.52 H -ATOM 1177 HA ILE A 81 7.371 -0.254 3.307 1.00 68.09 H -ATOM 1178 HB ILE A 81 7.257 -2.668 3.434 1.00 71.13 H -ATOM 1179 HG13 ILE A 81 5.198 -1.350 2.921 1.00 74.84 H -ATOM 1180 HG12 ILE A 81 4.684 -1.512 4.577 1.00 74.84 H -ATOM 1181 HG21 ILE A 81 6.576 -3.953 5.339 1.00 68.75 H -ATOM 1182 HG22 ILE A 81 7.948 -3.006 5.832 1.00 68.75 H -ATOM 1183 HG23 ILE A 81 6.332 -2.524 6.331 1.00 68.75 H -ATOM 1184 HD11 ILE A 81 3.582 -3.196 3.167 1.00 79.16 H -ATOM 1185 HD12 ILE A 81 5.130 -3.811 2.604 1.00 79.16 H -ATOM 1186 HD13 ILE A 81 4.642 -4.032 4.279 1.00 79.16 H -ATOM 1187 N LEU A 82 5.984 1.112 4.940 1.00 72.60 N -ATOM 1188 CA LEU A 82 5.407 2.137 5.809 1.00 79.39 C -ATOM 1189 C LEU A 82 3.938 1.854 6.130 1.00 83.28 C -ATOM 1190 O LEU A 82 3.498 2.169 7.235 1.00 79.63 O -ATOM 1191 CB LEU A 82 5.562 3.511 5.134 1.00 72.18 C -ATOM 1192 CG LEU A 82 6.996 4.071 5.164 1.00 76.02 C -ATOM 1193 CD1 LEU A 82 7.058 5.414 4.422 1.00 79.48 C -ATOM 1194 CD2 LEU A 82 7.546 4.214 6.594 1.00 81.01 C -ATOM 1195 H LEU A 82 5.720 1.152 3.963 1.00 72.60 H -ATOM 1196 HA LEU A 82 5.917 2.152 6.771 1.00 79.39 H -ATOM 1197 HB3 LEU A 82 4.925 4.228 5.643 1.00 72.18 H -ATOM 1198 HB2 LEU A 82 5.197 3.457 4.110 1.00 72.18 H -ATOM 1199 HG LEU A 82 7.638 3.374 4.626 1.00 76.02 H -ATOM 1200 HD11 LEU A 82 8.065 5.614 4.064 1.00 79.48 H -ATOM 1201 HD12 LEU A 82 6.391 5.429 3.561 1.00 79.48 H -ATOM 1202 HD13 LEU A 82 6.773 6.244 5.069 1.00 79.48 H -ATOM 1203 HD21 LEU A 82 8.085 5.152 6.731 1.00 81.01 H -ATOM 1204 HD22 LEU A 82 6.758 4.191 7.348 1.00 81.01 H -ATOM 1205 HD23 LEU A 82 8.247 3.411 6.819 1.00 81.01 H -ATOM 1206 N GLY A 83 3.222 1.246 5.179 1.00 76.18 N -ATOM 1207 CA GLY A 83 1.842 0.846 5.373 1.00 84.26 C -ATOM 1208 C GLY A 83 1.298 0.284 4.063 1.00 85.97 C -ATOM 1209 O GLY A 83 1.958 0.331 3.026 1.00 96.39 O -ATOM 1210 H GLY A 83 3.643 1.019 4.289 1.00 76.18 H -ATOM 1211 HA3 GLY A 83 1.235 1.694 5.682 1.00 84.26 H -ATOM 1212 HA2 GLY A 83 1.784 0.105 6.164 1.00 84.26 H -ATOM 1213 N ILE A 84 0.069 -0.236 4.126 1.00 87.10 N -ATOM 1214 CA ILE A 84 -0.690 -0.700 2.970 1.00 96.25 C -ATOM 1215 C ILE A 84 -1.856 0.268 2.717 1.00 99.84 C -ATOM 1216 O ILE A 84 -2.416 0.818 3.655 1.00 95.28 O -ATOM 1217 CB ILE A 84 -1.218 -2.145 3.189 1.00108.80 C -ATOM 1218 CG1 ILE A 84 -1.851 -2.734 1.908 1.00120.61 C -ATOM 1219 CG2 ILE A 84 -2.159 -2.313 4.402 1.00 98.34 C -ATOM 1220 CD1 ILE A 84 -1.539 -4.215 1.689 1.00133.79 C -ATOM 1221 H ILE A 84 -0.430 -0.222 5.005 1.00 87.10 H -ATOM 1222 HA ILE A 84 -0.057 -0.704 2.081 1.00 96.25 H -ATOM 1223 HB ILE A 84 -0.332 -2.745 3.405 1.00108.80 H -ATOM 1224 HG13 ILE A 84 -1.463 -2.218 1.034 1.00120.61 H -ATOM 1225 HG12 ILE A 84 -2.925 -2.561 1.896 1.00120.61 H -ATOM 1226 HG21 ILE A 84 -2.400 -3.363 4.564 1.00 98.34 H -ATOM 1227 HG22 ILE A 84 -1.701 -1.943 5.319 1.00 98.34 H -ATOM 1228 HG23 ILE A 84 -3.102 -1.784 4.266 1.00 98.34 H -ATOM 1229 HD11 ILE A 84 -2.174 -4.637 0.911 1.00133.79 H -ATOM 1230 HD12 ILE A 84 -0.505 -4.350 1.373 1.00133.79 H -ATOM 1231 HD13 ILE A 84 -1.686 -4.792 2.601 1.00133.79 H -ATOM 1232 N CYS A 85 -2.186 0.473 1.443 1.00102.32 N -ATOM 1233 CA CYS A 85 -3.224 1.375 0.976 1.00112.03 C -ATOM 1234 C CYS A 85 -4.311 0.513 0.325 1.00120.86 C -ATOM 1235 O CYS A 85 -4.281 0.338 -0.885 1.00126.00 O -ATOM 1236 CB CYS A 85 -2.598 2.436 0.041 1.00105.36 C -ATOM 1237 SG CYS A 85 -3.716 3.824 -0.270 1.00136.35 S -ATOM 1238 H CYS A 85 -1.671 -0.006 0.713 1.00102.32 H -ATOM 1239 HA CYS A 85 -3.685 1.880 1.820 1.00112.03 H -ATOM 1240 HB3 CYS A 85 -2.280 2.005 -0.908 1.00105.36 H -ATOM 1241 HB2 CYS A 85 -1.703 2.852 0.505 1.00105.36 H -ATOM 1242 HG CYS A 85 -3.837 4.192 1.011 1.00136.35 H -ATOM 1243 N ASN A 86 -5.200 -0.063 1.154 1.00130.06 N -ATOM 1244 CA ASN A 86 -6.223 -1.044 0.770 1.00127.82 C -ATOM 1245 C ASN A 86 -7.614 -0.418 0.953 1.00123.67 C -ATOM 1246 O ASN A 86 -8.087 -0.284 2.082 1.00113.86 O -ATOM 1247 CB ASN A 86 -5.992 -2.326 1.614 1.00115.59 C -ATOM 1248 CG ASN A 86 -7.152 -3.332 1.619 1.00108.14 C -ATOM 1249 OD1 ASN A 86 -7.207 -4.233 0.789 1.00105.25 O -ATOM 1250 ND2 ASN A 86 -8.081 -3.185 2.566 1.00 97.78 N -ATOM 1251 H ASN A 86 -5.148 0.143 2.140 1.00130.06 H -ATOM 1252 HA ASN A 86 -6.065 -1.302 -0.277 1.00127.82 H -ATOM 1253 HB3 ASN A 86 -5.798 -2.050 2.652 1.00115.59 H -ATOM 1254 HB2 ASN A 86 -5.093 -2.835 1.268 1.00115.59 H -ATOM 1255 HD22 ASN A 86 -8.860 -3.824 2.621 1.00 97.78 H -ATOM 1256 HD21 ASN A 86 -8.029 -2.410 3.213 1.00 97.78 H -ATOM 1257 N GLU A 87 -8.241 -0.074 -0.174 1.00120.42 N -ATOM 1258 CA GLU A 87 -9.579 0.502 -0.271 1.00124.69 C -ATOM 1259 C GLU A 87 -10.339 -0.167 -1.430 1.00141.56 C -ATOM 1260 O GLU A 87 -9.699 -0.811 -2.267 1.00149.52 O -ATOM 1261 CB GLU A 87 -9.440 2.023 -0.484 1.00116.15 C -ATOM 1262 CG GLU A 87 -9.006 2.779 0.790 1.00110.70 C -ATOM 1263 CD GLU A 87 -8.783 4.282 0.593 1.00112.03 C -ATOM 1264 OE1 GLU A 87 -8.425 4.687 -0.532 1.00113.86 O -ATOM 1265 OE2 GLU A 87 -8.947 5.017 1.590 1.00103.95 O1- -ATOM 1266 H GLU A 87 -7.766 -0.193 -1.060 1.00120.42 H -ATOM 1267 HA GLU A 87 -10.130 0.305 0.649 1.00124.69 H -ATOM 1268 HB3 GLU A 87 -10.367 2.455 -0.853 1.00116.15 H -ATOM 1269 HB2 GLU A 87 -8.710 2.189 -1.279 1.00116.15 H -ATOM 1270 HG3 GLU A 87 -8.068 2.375 1.167 1.00110.70 H -ATOM 1271 HG2 GLU A 87 -9.748 2.619 1.573 1.00110.70 H -ATOM 1272 N PRO A 88 -11.681 0.009 -1.498 1.00150.24 N -ATOM 1273 CA PRO A 88 -12.475 -0.481 -2.638 1.00135.76 C -ATOM 1274 C PRO A 88 -12.013 -0.008 -4.033 1.00120.54 C -ATOM 1275 O PRO A 88 -12.097 -0.799 -4.969 1.00109.59 O -ATOM 1276 CB PRO A 88 -13.928 -0.084 -2.312 1.00146.09 C -ATOM 1277 CG PRO A 88 -13.860 0.882 -1.138 1.00149.15 C -ATOM 1278 CD PRO A 88 -12.544 0.552 -0.447 1.00150.86 C -ATOM 1279 HA PRO A 88 -12.409 -1.571 -2.637 1.00135.76 H -ATOM 1280 HB3 PRO A 88 -14.474 -0.978 -2.009 1.00146.09 H -ATOM 1281 HB2 PRO A 88 -14.468 0.344 -3.156 1.00146.09 H -ATOM 1282 HG3 PRO A 88 -14.721 0.806 -0.474 1.00149.15 H -ATOM 1283 HG2 PRO A 88 -13.841 1.900 -1.515 1.00149.15 H -ATOM 1284 HD2 PRO A 88 -12.146 1.435 0.052 1.00150.86 H -ATOM 1285 HD3 PRO A 88 -12.693 -0.221 0.307 1.00150.86 H -ATOM 1286 N GLU A 89 -11.495 1.228 -4.137 1.00107.93 N -ATOM 1287 CA GLU A 89 -11.033 1.833 -5.387 1.00117.26 C -ATOM 1288 C GLU A 89 -9.519 1.684 -5.646 1.00133.14 C -ATOM 1289 O GLU A 89 -9.145 1.704 -6.817 1.00125.56 O -ATOM 1290 CB GLU A 89 -11.472 3.316 -5.446 1.00120.80 C -ATOM 1291 CG GLU A 89 -10.865 4.278 -4.392 1.00122.66 C -ATOM 1292 CD GLU A 89 -11.773 4.544 -3.183 1.00123.10 C -ATOM 1293 OE1 GLU A 89 -12.058 5.733 -2.927 1.00120.27 O -ATOM 1294 OE2 GLU A 89 -12.166 3.564 -2.520 1.00114.59 O1- -ATOM 1295 H GLU A 89 -11.499 1.841 -3.331 1.00107.93 H -ATOM 1296 HA GLU A 89 -11.536 1.333 -6.216 1.00117.26 H -ATOM 1297 HB3 GLU A 89 -12.562 3.363 -5.413 1.00120.80 H -ATOM 1298 HB2 GLU A 89 -11.216 3.702 -6.433 1.00120.80 H -ATOM 1299 HG3 GLU A 89 -10.649 5.228 -4.884 1.00122.66 H -ATOM 1300 HG2 GLU A 89 -9.903 3.925 -4.025 1.00122.66 H -ATOM 1301 N PHE A 90 -8.679 1.556 -4.599 1.00141.89 N -ATOM 1302 CA PHE A 90 -7.214 1.587 -4.735 1.00132.94 C -ATOM 1303 C PHE A 90 -6.544 0.545 -3.829 1.00124.21 C -ATOM 1304 O PHE A 90 -6.872 0.470 -2.647 1.00100.40 O -ATOM 1305 CB PHE A 90 -6.702 3.010 -4.417 1.00132.21 C -ATOM 1306 CG PHE A 90 -5.245 3.266 -4.772 1.00131.25 C -ATOM 1307 CD2 PHE A 90 -4.208 2.968 -3.862 1.00132.44 C -ATOM 1308 CE2 PHE A 90 -2.884 3.177 -4.223 1.00119.64 C -ATOM 1309 CZ PHE A 90 -2.572 3.647 -5.490 1.00115.24 C -ATOM 1310 CD1 PHE A 90 -4.906 3.681 -6.076 1.00126.05 C -ATOM 1311 CE1 PHE A 90 -3.575 3.881 -6.420 1.00126.76 C -ATOM 1312 H PHE A 90 -9.044 1.512 -3.658 1.00141.89 H -ATOM 1313 HA PHE A 90 -6.938 1.352 -5.764 1.00132.94 H -ATOM 1314 HB3 PHE A 90 -6.854 3.238 -3.361 1.00132.21 H -ATOM 1315 HB2 PHE A 90 -7.302 3.740 -4.961 1.00132.21 H -ATOM 1316 HD2 PHE A 90 -4.443 2.592 -2.877 1.00132.44 H -ATOM 1317 HE2 PHE A 90 -2.096 2.973 -3.514 1.00119.64 H -ATOM 1318 HZ PHE A 90 -1.541 3.815 -5.757 1.00115.24 H -ATOM 1319 HD1 PHE A 90 -5.680 3.865 -6.805 1.00126.05 H -ATOM 1320 HE1 PHE A 90 -3.320 4.223 -7.411 1.00126.76 H -ATOM 1321 N LEU A 91 -5.573 -0.190 -4.400 1.00114.58 N -ATOM 1322 CA LEU A 91 -4.734 -1.163 -3.704 1.00111.39 C -ATOM 1323 C LEU A 91 -3.255 -0.856 -3.990 1.00105.60 C -ATOM 1324 O LEU A 91 -2.853 -0.908 -5.153 1.00 97.75 O -ATOM 1325 CB LEU A 91 -5.132 -2.591 -4.131 1.00106.07 C -ATOM 1326 CG LEU A 91 -4.399 -3.714 -3.366 1.00110.00 C -ATOM 1327 CD1 LEU A 91 -4.686 -3.668 -1.851 1.00110.78 C -ATOM 1328 CD2 LEU A 91 -4.745 -5.086 -3.965 1.00115.90 C -ATOM 1329 H LEU A 91 -5.346 -0.041 -5.372 1.00114.58 H -ATOM 1330 HA LEU A 91 -4.911 -1.097 -2.639 1.00111.39 H -ATOM 1331 HB3 LEU A 91 -4.954 -2.710 -5.201 1.00106.07 H -ATOM 1332 HB2 LEU A 91 -6.208 -2.716 -3.996 1.00106.07 H -ATOM 1333 HG LEU A 91 -3.325 -3.585 -3.496 1.00110.00 H -ATOM 1334 HD11 LEU A 91 -4.866 -4.656 -1.427 1.00110.78 H -ATOM 1335 HD12 LEU A 91 -3.844 -3.236 -1.309 1.00110.78 H -ATOM 1336 HD13 LEU A 91 -5.567 -3.071 -1.624 1.00110.78 H -ATOM 1337 HD21 LEU A 91 -4.599 -5.896 -3.253 1.00115.90 H -ATOM 1338 HD22 LEU A 91 -5.778 -5.128 -4.314 1.00115.90 H -ATOM 1339 HD23 LEU A 91 -4.107 -5.301 -4.821 1.00115.90 H -ATOM 1340 N GLY A 92 -2.474 -0.560 -2.938 1.00105.15 N -ATOM 1341 CA GLY A 92 -1.053 -0.260 -3.079 1.00100.80 C -ATOM 1342 C GLY A 92 -0.289 -0.554 -1.790 1.00 94.38 C -ATOM 1343 O GLY A 92 -0.839 -0.482 -0.698 1.00 77.16 O -ATOM 1344 H GLY A 92 -2.873 -0.510 -2.009 1.00105.15 H -ATOM 1345 HA3 GLY A 92 -0.915 0.784 -3.361 1.00100.80 H -ATOM 1346 HA2 GLY A 92 -0.640 -0.878 -3.872 1.00100.80 H -ATOM 1347 N ILE A 93 1.008 -0.850 -1.931 1.00 99.64 N -ATOM 1348 CA ILE A 93 1.950 -1.003 -0.823 1.00 85.96 C -ATOM 1349 C ILE A 93 2.806 0.272 -0.785 1.00 80.83 C -ATOM 1350 O ILE A 93 3.289 0.691 -1.836 1.00 77.74 O -ATOM 1351 CB ILE A 93 2.869 -2.239 -1.034 1.00 89.45 C -ATOM 1352 CG1 ILE A 93 2.032 -3.533 -1.151 1.00 96.30 C -ATOM 1353 CG2 ILE A 93 3.933 -2.377 0.078 1.00 98.15 C -ATOM 1354 CD1 ILE A 93 2.825 -4.748 -1.650 1.00 93.37 C -ATOM 1355 H ILE A 93 1.407 -0.900 -2.857 1.00 99.64 H -ATOM 1356 HA ILE A 93 1.427 -1.116 0.128 1.00 85.96 H -ATOM 1357 HB ILE A 93 3.380 -2.121 -1.988 1.00 89.45 H -ATOM 1358 HG13 ILE A 93 1.201 -3.396 -1.842 1.00 96.30 H -ATOM 1359 HG12 ILE A 93 1.572 -3.753 -0.190 1.00 96.30 H -ATOM 1360 HG21 ILE A 93 4.526 -3.284 -0.029 1.00 98.15 H -ATOM 1361 HG22 ILE A 93 4.638 -1.547 0.095 1.00 98.15 H -ATOM 1362 HG23 ILE A 93 3.450 -2.413 1.052 1.00 98.15 H -ATOM 1363 HD11 ILE A 93 2.158 -5.547 -1.970 1.00 93.37 H -ATOM 1364 HD12 ILE A 93 3.462 -4.493 -2.497 1.00 93.37 H -ATOM 1365 HD13 ILE A 93 3.458 -5.155 -0.864 1.00 93.37 H -ATOM 1366 N VAL A 94 2.954 0.871 0.406 1.00 73.35 N -ATOM 1367 CA VAL A 94 3.677 2.126 0.600 1.00 70.23 C -ATOM 1368 C VAL A 94 4.979 1.852 1.363 1.00 64.96 C -ATOM 1369 O VAL A 94 4.948 1.163 2.377 1.00 64.40 O -ATOM 1370 CB VAL A 94 2.853 3.176 1.394 1.00 73.20 C -ATOM 1371 CG1 VAL A 94 3.582 4.527 1.553 1.00 77.46 C -ATOM 1372 CG2 VAL A 94 1.486 3.421 0.732 1.00 83.16 C -ATOM 1373 H VAL A 94 2.537 0.471 1.237 1.00 73.35 H -ATOM 1374 HA VAL A 94 3.900 2.557 -0.367 1.00 70.23 H -ATOM 1375 HB VAL A 94 2.666 2.795 2.398 1.00 73.20 H -ATOM 1376 HG11 VAL A 94 2.956 5.252 2.073 1.00 77.46 H -ATOM 1377 HG12 VAL A 94 4.505 4.446 2.124 1.00 77.46 H -ATOM 1378 HG13 VAL A 94 3.830 4.947 0.580 1.00 77.46 H -ATOM 1379 HG21 VAL A 94 0.923 4.198 1.250 1.00 83.16 H -ATOM 1380 HG22 VAL A 94 1.602 3.736 -0.304 1.00 83.16 H -ATOM 1381 HG23 VAL A 94 0.868 2.522 0.741 1.00 83.16 H -ATOM 1382 N THR A 95 6.086 2.410 0.862 1.00 58.84 N -ATOM 1383 CA THR A 95 7.428 2.282 1.424 1.00 67.99 C -ATOM 1384 C THR A 95 8.065 3.673 1.543 1.00 62.05 C -ATOM 1385 O THR A 95 7.526 4.641 1.008 1.00 66.77 O -ATOM 1386 CB THR A 95 8.323 1.386 0.518 1.00 65.85 C -ATOM 1387 OG1 THR A 95 8.808 2.038 -0.640 1.00 61.98 O -ATOM 1388 CG2 THR A 95 7.647 0.065 0.122 1.00 69.29 C -ATOM 1389 H THR A 95 6.018 2.973 0.024 1.00 58.84 H -ATOM 1390 HA THR A 95 7.383 1.864 2.429 1.00 67.99 H -ATOM 1391 HB THR A 95 9.212 1.122 1.087 1.00 65.85 H -ATOM 1392 HG1 THR A 95 9.387 2.760 -0.372 1.00 61.98 H -ATOM 1393 HG21 THR A 95 8.311 -0.580 -0.449 1.00 69.29 H -ATOM 1394 HG22 THR A 95 7.339 -0.495 1.002 1.00 69.29 H -ATOM 1395 HG23 THR A 95 6.756 0.236 -0.476 1.00 69.29 H -ATOM 1396 N GLU A 96 9.244 3.740 2.183 1.00 63.25 N -ATOM 1397 CA GLU A 96 10.140 4.895 2.078 1.00 61.68 C -ATOM 1398 C GLU A 96 10.515 5.174 0.615 1.00 58.62 C -ATOM 1399 O GLU A 96 10.545 4.252 -0.202 1.00 57.57 O -ATOM 1400 CB GLU A 96 11.414 4.658 2.905 1.00 53.73 C -ATOM 1401 CG GLU A 96 11.173 4.607 4.425 1.00 60.22 C -ATOM 1402 CD GLU A 96 12.445 4.437 5.272 1.00 66.45 C -ATOM 1403 OE1 GLU A 96 13.545 4.251 4.703 1.00 70.55 O -ATOM 1404 OE2 GLU A 96 12.292 4.480 6.511 1.00 77.03 O1- -ATOM 1405 H GLU A 96 9.626 2.916 2.628 1.00 63.25 H -ATOM 1406 HA GLU A 96 9.624 5.775 2.464 1.00 61.68 H -ATOM 1407 HB3 GLU A 96 12.136 5.447 2.687 1.00 53.73 H -ATOM 1408 HB2 GLU A 96 11.875 3.723 2.583 1.00 53.73 H -ATOM 1409 HG3 GLU A 96 10.488 3.792 4.663 1.00 60.22 H -ATOM 1410 HG2 GLU A 96 10.675 5.525 4.738 1.00 60.22 H -ATOM 1411 N TYR A 97 10.793 6.447 0.324 1.00 52.81 N -ATOM 1412 CA TYR A 97 11.310 6.880 -0.964 1.00 62.62 C -ATOM 1413 C TYR A 97 12.842 6.939 -0.891 1.00 60.92 C -ATOM 1414 O TYR A 97 13.373 7.421 0.106 1.00 54.51 O -ATOM 1415 CB TYR A 97 10.681 8.237 -1.311 1.00 64.52 C -ATOM 1416 CG TYR A 97 11.213 8.862 -2.581 1.00 62.68 C -ATOM 1417 CD1 TYR A 97 10.922 8.281 -3.831 1.00 61.56 C -ATOM 1418 CE1 TYR A 97 11.471 8.832 -5.002 1.00 61.23 C -ATOM 1419 CZ TYR A 97 12.287 9.975 -4.927 1.00 62.56 C -ATOM 1420 OH TYR A 97 12.810 10.513 -6.064 1.00 71.33 O -ATOM 1421 CE2 TYR A 97 12.567 10.562 -3.681 1.00 64.40 C -ATOM 1422 CD2 TYR A 97 12.036 10.002 -2.508 1.00 64.93 C -ATOM 1423 H TYR A 97 10.742 7.153 1.045 1.00 52.81 H -ATOM 1424 HA TYR A 97 11.016 6.172 -1.740 1.00 62.62 H -ATOM 1425 HB3 TYR A 97 10.830 8.936 -0.487 1.00 64.52 H -ATOM 1426 HB2 TYR A 97 9.605 8.129 -1.418 1.00 64.52 H -ATOM 1427 HD1 TYR A 97 10.300 7.400 -3.894 1.00 61.56 H -ATOM 1428 HE1 TYR A 97 11.275 8.375 -5.958 1.00 61.23 H -ATOM 1429 HH TYR A 97 12.628 9.988 -6.847 1.00 71.33 H -ATOM 1430 HE2 TYR A 97 13.199 11.437 -3.619 1.00 64.40 H -ATOM 1431 HD2 TYR A 97 12.272 10.447 -1.552 1.00 64.93 H -ATOM 1432 N MET A 98 13.506 6.448 -1.946 1.00 62.74 N -ATOM 1433 CA MET A 98 14.958 6.347 -2.070 1.00 65.57 C -ATOM 1434 C MET A 98 15.429 7.397 -3.091 1.00 64.78 C -ATOM 1435 O MET A 98 15.280 7.158 -4.289 1.00 77.81 O -ATOM 1436 CB MET A 98 15.306 4.906 -2.501 1.00 61.21 C -ATOM 1437 CG MET A 98 14.916 3.861 -1.443 1.00 57.04 C -ATOM 1438 SD MET A 98 15.880 4.002 0.080 1.00 63.64 S -ATOM 1439 CE MET A 98 14.573 4.180 1.314 1.00 61.72 C -ATOM 1440 H MET A 98 12.978 6.068 -2.720 1.00 62.74 H -ATOM 1441 HA MET A 98 15.446 6.502 -1.112 1.00 65.57 H -ATOM 1442 HB3 MET A 98 16.375 4.828 -2.693 1.00 61.21 H -ATOM 1443 HB2 MET A 98 14.822 4.657 -3.445 1.00 61.21 H -ATOM 1444 HG3 MET A 98 15.067 2.858 -1.832 1.00 57.04 H -ATOM 1445 HG2 MET A 98 13.853 3.922 -1.209 1.00 57.04 H -ATOM 1446 HE1 MET A 98 15.016 4.346 2.294 1.00 61.72 H -ATOM 1447 HE2 MET A 98 13.932 5.026 1.080 1.00 61.72 H -ATOM 1448 HE3 MET A 98 13.962 3.281 1.362 1.00 61.72 H -ATOM 1449 N PRO A 99 15.940 8.563 -2.624 1.00 74.01 N -ATOM 1450 CA PRO A 99 16.252 9.704 -3.508 1.00 74.41 C -ATOM 1451 C PRO A 99 17.347 9.501 -4.566 1.00 71.74 C -ATOM 1452 O PRO A 99 17.391 10.295 -5.501 1.00 68.68 O -ATOM 1453 CB PRO A 99 16.660 10.835 -2.548 1.00 73.57 C -ATOM 1454 CG PRO A 99 16.072 10.451 -1.208 1.00 79.82 C -ATOM 1455 CD PRO A 99 16.159 8.937 -1.226 1.00 74.02 C -ATOM 1456 HA PRO A 99 15.328 9.983 -4.015 1.00 74.41 H -ATOM 1457 HB3 PRO A 99 16.313 11.813 -2.882 1.00 73.57 H -ATOM 1458 HB2 PRO A 99 17.746 10.891 -2.452 1.00 73.57 H -ATOM 1459 HG3 PRO A 99 15.025 10.755 -1.169 1.00 79.82 H -ATOM 1460 HG2 PRO A 99 16.588 10.904 -0.362 1.00 79.82 H -ATOM 1461 HD2 PRO A 99 17.155 8.606 -0.944 1.00 74.02 H -ATOM 1462 HD3 PRO A 99 15.453 8.534 -0.509 1.00 74.02 H -ATOM 1463 N ASN A 100 18.218 8.494 -4.401 1.00 69.40 N -ATOM 1464 CA ASN A 100 19.368 8.265 -5.287 1.00 56.49 C -ATOM 1465 C ASN A 100 19.157 7.062 -6.213 1.00 55.65 C -ATOM 1466 O ASN A 100 20.123 6.592 -6.813 1.00 67.28 O -ATOM 1467 CB ASN A 100 20.654 8.194 -4.438 1.00 57.70 C -ATOM 1468 CG ASN A 100 20.999 9.567 -3.857 1.00 53.90 C -ATOM 1469 OD1 ASN A 100 21.160 10.533 -4.597 1.00 61.10 O -ATOM 1470 ND2 ASN A 100 21.120 9.672 -2.537 1.00 62.35 N -ATOM 1471 H ASN A 100 18.131 7.868 -3.613 1.00 69.40 H -ATOM 1472 HA ASN A 100 19.473 9.116 -5.961 1.00 56.49 H -ATOM 1473 HB3 ASN A 100 21.498 7.903 -5.061 1.00 57.70 H -ATOM 1474 HB2 ASN A 100 20.579 7.442 -3.654 1.00 57.70 H -ATOM 1475 HD22 ASN A 100 21.340 10.561 -2.113 1.00 62.35 H -ATOM 1476 HD21 ASN A 100 20.981 8.863 -1.943 1.00 62.35 H -ATOM 1477 N GLY A 101 17.888 6.649 -6.374 1.00 55.36 N -ATOM 1478 CA GLY A 101 17.456 5.664 -7.351 1.00 64.39 C -ATOM 1479 C GLY A 101 18.041 4.291 -7.029 1.00 66.44 C -ATOM 1480 O GLY A 101 17.930 3.839 -5.892 1.00 62.16 O -ATOM 1481 H GLY A 101 17.161 7.098 -5.833 1.00 55.36 H -ATOM 1482 HA3 GLY A 101 17.750 6.007 -8.337 1.00 64.39 H -ATOM 1483 HA2 GLY A 101 16.369 5.614 -7.327 1.00 64.39 H -ATOM 1484 N SER A 102 18.631 3.643 -8.044 1.00 67.24 N -ATOM 1485 CA SER A 102 19.233 2.317 -7.945 1.00 68.83 C -ATOM 1486 C SER A 102 20.735 2.351 -8.245 1.00 59.61 C -ATOM 1487 O SER A 102 21.242 3.324 -8.806 1.00 64.02 O -ATOM 1488 CB SER A 102 18.478 1.341 -8.869 1.00 68.38 C -ATOM 1489 OG SER A 102 18.930 1.381 -10.206 1.00 69.65 O -ATOM 1490 H SER A 102 18.683 4.085 -8.951 1.00 67.24 H -ATOM 1491 HA SER A 102 19.125 1.963 -6.927 1.00 68.83 H -ATOM 1492 HB3 SER A 102 17.403 1.522 -8.840 1.00 68.38 H -ATOM 1493 HB2 SER A 102 18.624 0.324 -8.506 1.00 68.38 H -ATOM 1494 HG SER A 102 18.524 2.136 -10.653 1.00 69.65 H -ATOM 1495 N LEU A 103 21.404 1.241 -7.902 1.00 54.69 N -ATOM 1496 CA LEU A 103 22.807 0.981 -8.203 1.00 56.39 C -ATOM 1497 C LEU A 103 23.113 1.030 -9.709 1.00 49.67 C -ATOM 1498 O LEU A 103 24.181 1.513 -10.069 1.00 54.22 O -ATOM 1499 CB LEU A 103 23.208 -0.360 -7.555 1.00 58.01 C -ATOM 1500 CG LEU A 103 24.688 -0.757 -7.696 1.00 52.62 C -ATOM 1501 CD1 LEU A 103 25.624 0.332 -7.140 1.00 52.19 C -ATOM 1502 CD2 LEU A 103 24.951 -2.131 -7.052 1.00 52.60 C -ATOM 1503 H LEU A 103 20.908 0.498 -7.426 1.00 54.69 H -ATOM 1504 HA LEU A 103 23.377 1.781 -7.729 1.00 56.39 H -ATOM 1505 HB3 LEU A 103 22.599 -1.158 -7.977 1.00 58.01 H -ATOM 1506 HB2 LEU A 103 22.959 -0.319 -6.494 1.00 58.01 H -ATOM 1507 HG LEU A 103 24.898 -0.868 -8.757 1.00 52.62 H -ATOM 1508 HD11 LEU A 103 26.584 -0.073 -6.824 1.00 52.19 H -ATOM 1509 HD12 LEU A 103 25.838 1.093 -7.887 1.00 52.19 H -ATOM 1510 HD13 LEU A 103 25.178 0.842 -6.287 1.00 52.19 H -ATOM 1511 HD21 LEU A 103 25.361 -2.824 -7.785 1.00 52.60 H -ATOM 1512 HD22 LEU A 103 25.665 -2.078 -6.232 1.00 52.60 H -ATOM 1513 HD23 LEU A 103 24.042 -2.584 -6.656 1.00 52.60 H -ATOM 1514 N ASN A 104 22.159 0.608 -10.558 1.00 56.99 N -ATOM 1515 CA ASN A 104 22.254 0.682 -12.016 1.00 56.98 C -ATOM 1516 C ASN A 104 22.551 2.105 -12.522 1.00 55.41 C -ATOM 1517 O ASN A 104 23.508 2.276 -13.275 1.00 59.60 O -ATOM 1518 CB ASN A 104 20.969 0.123 -12.663 1.00 70.71 C -ATOM 1519 CG ASN A 104 21.160 -0.133 -14.157 1.00 78.03 C -ATOM 1520 OD1 ASN A 104 20.994 0.769 -14.972 1.00 92.96 O -ATOM 1521 ND2 ASN A 104 21.543 -1.355 -14.518 1.00 77.56 N -ATOM 1522 H ASN A 104 21.290 0.247 -10.185 1.00 56.99 H -ATOM 1523 HA ASN A 104 23.099 0.065 -12.329 1.00 56.98 H -ATOM 1524 HB3 ASN A 104 20.125 0.797 -12.518 1.00 70.71 H -ATOM 1525 HB2 ASN A 104 20.688 -0.816 -12.191 1.00 70.71 H -ATOM 1526 HD22 ASN A 104 21.706 -1.572 -15.490 1.00 77.56 H -ATOM 1527 HD21 ASN A 104 21.682 -2.073 -13.820 1.00 77.56 H -ATOM 1528 N GLU A 105 21.763 3.092 -12.061 1.00 54.19 N -ATOM 1529 CA GLU A 105 21.964 4.507 -12.376 1.00 58.61 C -ATOM 1530 C GLU A 105 23.319 5.030 -11.900 1.00 64.13 C -ATOM 1531 O GLU A 105 23.996 5.692 -12.682 1.00 63.79 O -ATOM 1532 CB GLU A 105 20.813 5.355 -11.813 1.00 63.61 C -ATOM 1533 CG GLU A 105 19.482 5.083 -12.541 1.00 79.74 C -ATOM 1534 CD GLU A 105 18.354 4.642 -11.613 1.00 95.99 C -ATOM 1535 OE1 GLU A 105 17.919 5.477 -10.795 1.00 96.48 O -ATOM 1536 OE2 GLU A 105 17.928 3.477 -11.750 1.00127.14 O1- -ATOM 1537 H GLU A 105 21.002 2.875 -11.432 1.00 54.19 H -ATOM 1538 HA GLU A 105 21.956 4.603 -13.463 1.00 58.61 H -ATOM 1539 HB3 GLU A 105 21.053 6.415 -11.902 1.00 63.61 H -ATOM 1540 HB2 GLU A 105 20.719 5.171 -10.742 1.00 63.61 H -ATOM 1541 HG3 GLU A 105 19.612 4.351 -13.341 1.00 79.74 H -ATOM 1542 HG2 GLU A 105 19.160 5.994 -13.043 1.00 79.74 H -ATOM 1543 N LEU A 106 23.720 4.675 -10.668 1.00 62.36 N -ATOM 1544 CA LEU A 106 25.025 5.044 -10.128 1.00 55.96 C -ATOM 1545 C LEU A 106 26.193 4.534 -10.984 1.00 59.52 C -ATOM 1546 O LEU A 106 27.090 5.318 -11.278 1.00 59.94 O -ATOM 1547 CB LEU A 106 25.156 4.608 -8.654 1.00 57.63 C -ATOM 1548 CG LEU A 106 26.464 5.082 -7.976 1.00 49.86 C -ATOM 1549 CD1 LEU A 106 26.619 6.615 -8.026 1.00 52.48 C -ATOM 1550 CD2 LEU A 106 26.586 4.540 -6.544 1.00 55.58 C -ATOM 1551 H LEU A 106 23.121 4.111 -10.081 1.00 62.36 H -ATOM 1552 HA LEU A 106 25.055 6.130 -10.159 1.00 55.96 H -ATOM 1553 HB3 LEU A 106 25.088 3.522 -8.589 1.00 57.63 H -ATOM 1554 HB2 LEU A 106 24.305 4.993 -8.090 1.00 57.63 H -ATOM 1555 HG LEU A 106 27.306 4.651 -8.517 1.00 49.86 H -ATOM 1556 HD11 LEU A 106 27.022 7.014 -7.098 1.00 52.48 H -ATOM 1557 HD12 LEU A 106 27.299 6.913 -8.823 1.00 52.48 H -ATOM 1558 HD13 LEU A 106 25.669 7.121 -8.195 1.00 52.48 H -ATOM 1559 HD21 LEU A 106 27.612 4.245 -6.326 1.00 55.58 H -ATOM 1560 HD22 LEU A 106 26.290 5.276 -5.796 1.00 55.58 H -ATOM 1561 HD23 LEU A 106 25.967 3.657 -6.394 1.00 55.58 H -ATOM 1562 N LEU A 107 26.149 3.252 -11.377 1.00 59.78 N -ATOM 1563 CA LEU A 107 27.216 2.604 -12.133 1.00 61.27 C -ATOM 1564 C LEU A 107 27.303 3.063 -13.594 1.00 63.70 C -ATOM 1565 O LEU A 107 28.414 3.123 -14.114 1.00 61.29 O -ATOM 1566 CB LEU A 107 27.056 1.070 -12.072 1.00 66.03 C -ATOM 1567 CG LEU A 107 27.254 0.440 -10.679 1.00 64.37 C -ATOM 1568 CD1 LEU A 107 27.021 -1.076 -10.747 1.00 60.99 C -ATOM 1569 CD2 LEU A 107 28.608 0.772 -10.036 1.00 65.51 C -ATOM 1570 H LEU A 107 25.370 2.668 -11.100 1.00 59.78 H -ATOM 1571 HA LEU A 107 28.166 2.876 -11.673 1.00 61.27 H -ATOM 1572 HB3 LEU A 107 27.773 0.607 -12.752 1.00 66.03 H -ATOM 1573 HB2 LEU A 107 26.070 0.801 -12.455 1.00 66.03 H -ATOM 1574 HG LEU A 107 26.499 0.846 -10.016 1.00 64.37 H -ATOM 1575 HD11 LEU A 107 26.761 -1.489 -9.777 1.00 60.99 H -ATOM 1576 HD12 LEU A 107 26.215 -1.329 -11.437 1.00 60.99 H -ATOM 1577 HD13 LEU A 107 27.915 -1.589 -11.092 1.00 60.99 H -ATOM 1578 HD21 LEU A 107 28.768 0.178 -9.138 1.00 65.51 H -ATOM 1579 HD22 LEU A 107 29.434 0.575 -10.718 1.00 65.51 H -ATOM 1580 HD23 LEU A 107 28.659 1.815 -9.726 1.00 65.51 H -ATOM 1581 N HIS A 108 26.163 3.349 -14.243 1.00 67.78 N -ATOM 1582 CA HIS A 108 26.103 3.470 -15.703 1.00 74.07 C -ATOM 1583 C HIS A 108 25.764 4.872 -16.230 1.00 76.93 C -ATOM 1584 O HIS A 108 25.993 5.098 -17.417 1.00 72.59 O -ATOM 1585 CB HIS A 108 25.198 2.354 -16.264 1.00 68.36 C -ATOM 1586 CG HIS A 108 25.713 0.973 -15.937 1.00 69.00 C -ATOM 1587 ND1 HIS A 108 27.020 0.580 -16.241 1.00 64.46 N -ATOM 1588 CE1 HIS A 108 27.139 -0.653 -15.781 1.00 64.87 C -ATOM 1589 NE2 HIS A 108 26.021 -1.083 -15.210 1.00 65.60 N -ATOM 1590 CD2 HIS A 108 25.088 -0.067 -15.289 1.00 68.08 C -ATOM 1591 H HIS A 108 25.278 3.280 -13.758 1.00 67.78 H -ATOM 1592 HA HIS A 108 27.091 3.288 -16.128 1.00 74.07 H -ATOM 1593 HB3 HIS A 108 25.125 2.437 -17.348 1.00 68.36 H -ATOM 1594 HB2 HIS A 108 24.184 2.458 -15.877 1.00 68.36 H -ATOM 1595 HE1 HIS A 108 28.044 -1.235 -15.846 1.00 64.87 H -ATOM 1596 HD2 HIS A 108 24.095 -0.160 -14.878 1.00 68.08 H -ATOM 1597 HE2 HIS A 108 25.866 -1.994 -14.788 1.00 65.60 H -ATOM 1598 N ARG A 109 25.318 5.812 -15.375 1.00 73.30 N -ATOM 1599 CA ARG A 109 25.236 7.238 -15.725 1.00 69.85 C -ATOM 1600 C ARG A 109 26.578 7.913 -15.418 1.00 66.71 C -ATOM 1601 O ARG A 109 26.736 8.527 -14.364 1.00 70.09 O -ATOM 1602 CB ARG A 109 24.074 7.935 -14.995 1.00 73.68 C -ATOM 1603 CG ARG A 109 22.694 7.427 -15.428 1.00 87.31 C -ATOM 1604 CD ARG A 109 21.577 8.240 -14.771 1.00 98.40 C -ATOM 1605 NE ARG A 109 20.240 7.772 -15.164 1.00123.18 N -ATOM 1606 CZ ARG A 109 19.072 8.194 -14.648 1.00129.89 C -ATOM 1607 NH1 ARG A 109 19.020 9.091 -13.652 1.00123.54 N -ATOM 1608 NH2 ARG A 109 17.928 7.707 -15.143 1.00115.29 N1+ -ATOM 1609 H ARG A 109 25.137 5.577 -14.409 1.00 73.30 H -ATOM 1610 HA ARG A 109 25.052 7.351 -16.795 1.00 69.85 H -ATOM 1611 HB3 ARG A 109 24.118 9.004 -15.211 1.00 73.68 H -ATOM 1612 HB2 ARG A 109 24.186 7.856 -13.915 1.00 73.68 H -ATOM 1613 HG3 ARG A 109 22.574 6.362 -15.226 1.00 87.31 H -ATOM 1614 HG2 ARG A 109 22.627 7.545 -16.509 1.00 87.31 H -ATOM 1615 HD3 ARG A 109 21.646 9.269 -15.124 1.00 98.40 H -ATOM 1616 HD2 ARG A 109 21.700 8.264 -13.688 1.00 98.40 H -ATOM 1617 HE ARG A 109 20.218 7.081 -15.899 1.00123.18 H -ATOM 1618 HH12 ARG A 109 18.138 9.381 -13.256 1.00123.54 H -ATOM 1619 HH11 ARG A 109 19.875 9.510 -13.309 1.00123.54 H -ATOM 1620 HH22 ARG A 109 17.041 7.995 -14.757 1.00115.29 H -ATOM 1621 HH21 ARG A 109 17.941 7.037 -15.898 1.00115.29 H -ATOM 1622 N LYS A 110 27.533 7.753 -16.345 1.00 72.95 N -ATOM 1623 CA LYS A 110 28.926 8.155 -16.157 1.00 69.67 C -ATOM 1624 C LYS A 110 29.214 9.642 -16.402 1.00 72.86 C -ATOM 1625 O LYS A 110 30.310 10.071 -16.059 1.00 75.79 O -ATOM 1626 CB LYS A 110 29.842 7.305 -17.045 1.00 74.73 C -ATOM 1627 CG LYS A 110 29.640 5.795 -16.880 1.00 79.83 C -ATOM 1628 CD LYS A 110 30.945 5.039 -17.122 1.00 83.82 C -ATOM 1629 CE LYS A 110 30.708 3.564 -17.425 1.00 91.35 C -ATOM 1630 NZ LYS A 110 31.977 2.854 -17.644 1.00101.11 N1+ -ATOM 1631 H LYS A 110 27.328 7.226 -17.182 1.00 72.95 H -ATOM 1632 HA LYS A 110 29.200 7.955 -15.121 1.00 69.67 H -ATOM 1633 HB3 LYS A 110 30.876 7.557 -16.801 1.00 74.73 H -ATOM 1634 HB2 LYS A 110 29.712 7.564 -18.096 1.00 74.73 H -ATOM 1635 HG3 LYS A 110 28.873 5.458 -17.578 1.00 79.83 H -ATOM 1636 HG2 LYS A 110 29.269 5.557 -15.884 1.00 79.83 H -ATOM 1637 HD3 LYS A 110 31.576 5.139 -16.237 1.00 83.82 H -ATOM 1638 HD2 LYS A 110 31.493 5.501 -17.944 1.00 83.82 H -ATOM 1639 HE3 LYS A 110 30.105 3.477 -18.326 1.00 91.35 H -ATOM 1640 HE2 LYS A 110 30.160 3.092 -16.609 1.00 91.35 H -ATOM 1641 HZ1 LYS A 110 32.559 2.939 -16.824 1.00101.11 H -ATOM 1642 HZ2 LYS A 110 31.778 1.877 -17.812 1.00101.11 H -ATOM 1643 HZ3 LYS A 110 32.453 3.247 -18.442 1.00101.11 H -ATOM 1644 N THR A 111 28.283 10.414 -16.979 1.00 79.90 N -ATOM 1645 CA THR A 111 28.448 11.868 -17.087 1.00 87.45 C -ATOM 1646 C THR A 111 27.832 12.572 -15.867 1.00 84.82 C -ATOM 1647 O THR A 111 28.417 13.550 -15.404 1.00 80.32 O -ATOM 1648 CB THR A 111 27.845 12.439 -18.390 1.00 88.28 C -ATOM 1649 OG1 THR A 111 26.452 12.213 -18.486 1.00 88.62 O -ATOM 1650 CG2 THR A 111 28.535 11.881 -19.644 1.00 94.20 C -ATOM 1651 H THR A 111 27.407 10.025 -17.296 1.00 79.90 H -ATOM 1652 HA THR A 111 29.508 12.128 -17.101 1.00 87.45 H -ATOM 1653 HB THR A 111 27.987 13.521 -18.393 1.00 88.28 H -ATOM 1654 HG1 THR A 111 26.005 12.758 -17.835 1.00 88.62 H -ATOM 1655 HG21 THR A 111 28.126 12.334 -20.546 1.00 94.20 H -ATOM 1656 HG22 THR A 111 29.604 12.090 -19.629 1.00 94.20 H -ATOM 1657 HG23 THR A 111 28.407 10.803 -19.729 1.00 94.20 H -ATOM 1658 N GLU A 112 26.733 12.026 -15.313 1.00 85.19 N -ATOM 1659 CA GLU A 112 26.170 12.477 -14.042 1.00 82.00 C -ATOM 1660 C GLU A 112 27.128 12.127 -12.878 1.00 81.88 C -ATOM 1661 O GLU A 112 27.342 12.971 -12.010 1.00 69.20 O -ATOM 1662 CB GLU A 112 24.746 11.890 -13.873 1.00 93.52 C -ATOM 1663 CG GLU A 112 23.833 12.805 -13.029 1.00115.63 C -ATOM 1664 CD GLU A 112 22.445 12.247 -12.667 1.00128.53 C -ATOM 1665 OE1 GLU A 112 21.934 11.351 -13.376 1.00119.24 O -ATOM 1666 OE2 GLU A 112 21.903 12.744 -11.657 1.00118.71 O1- -ATOM 1667 H GLU A 112 26.309 11.210 -15.729 1.00 85.19 H -ATOM 1668 HA GLU A 112 26.087 13.564 -14.096 1.00 82.00 H -ATOM 1669 HB3 GLU A 112 24.805 10.907 -13.404 1.00 93.52 H -ATOM 1670 HB2 GLU A 112 24.288 11.726 -14.849 1.00 93.52 H -ATOM 1671 HG3 GLU A 112 23.687 13.752 -13.549 1.00115.63 H -ATOM 1672 HG2 GLU A 112 24.353 13.049 -12.101 1.00115.63 H -ATOM 1673 N TYR A 113 27.741 10.929 -12.924 1.00 75.55 N -ATOM 1674 CA TYR A 113 28.675 10.421 -11.918 1.00 66.27 C -ATOM 1675 C TYR A 113 30.005 10.016 -12.573 1.00 63.29 C -ATOM 1676 O TYR A 113 30.234 8.820 -12.734 1.00 74.12 O -ATOM 1677 CB TYR A 113 28.050 9.208 -11.194 1.00 63.64 C -ATOM 1678 CG TYR A 113 26.700 9.453 -10.567 1.00 65.29 C -ATOM 1679 CD1 TYR A 113 26.546 10.440 -9.575 1.00 69.65 C -ATOM 1680 CE1 TYR A 113 25.290 10.641 -8.976 1.00 70.80 C -ATOM 1681 CZ TYR A 113 24.190 9.857 -9.371 1.00 67.50 C -ATOM 1682 OH TYR A 113 22.978 10.037 -8.776 1.00 75.09 O -ATOM 1683 CE2 TYR A 113 24.338 8.887 -10.379 1.00 73.53 C -ATOM 1684 CD2 TYR A 113 25.593 8.686 -10.978 1.00 65.74 C -ATOM 1685 H TYR A 113 27.516 10.292 -13.675 1.00 75.55 H -ATOM 1686 HA TYR A 113 28.885 11.172 -11.158 1.00 66.27 H -ATOM 1687 HB3 TYR A 113 28.722 8.859 -10.409 1.00 63.64 H -ATOM 1688 HB2 TYR A 113 27.936 8.370 -11.883 1.00 63.64 H -ATOM 1689 HD1 TYR A 113 27.385 11.046 -9.267 1.00 69.65 H -ATOM 1690 HE1 TYR A 113 25.174 11.394 -8.210 1.00 70.80 H -ATOM 1691 HH TYR A 113 22.283 9.496 -9.157 1.00 75.09 H -ATOM 1692 HE2 TYR A 113 23.495 8.288 -10.692 1.00 73.53 H -ATOM 1693 HD2 TYR A 113 25.699 7.935 -11.746 1.00 65.74 H -ATOM 1694 N PRO A 114 30.882 10.974 -12.948 1.00 72.20 N -ATOM 1695 CA PRO A 114 32.191 10.633 -13.544 1.00 74.76 C -ATOM 1696 C PRO A 114 33.055 9.696 -12.691 1.00 70.78 C -ATOM 1697 O PRO A 114 33.675 8.791 -13.250 1.00 87.21 O -ATOM 1698 CB PRO A 114 32.852 11.995 -13.811 1.00 69.28 C -ATOM 1699 CG PRO A 114 32.151 12.965 -12.873 1.00 62.79 C -ATOM 1700 CD PRO A 114 30.731 12.419 -12.790 1.00 61.49 C -ATOM 1701 HA PRO A 114 32.065 10.121 -14.491 1.00 74.76 H -ATOM 1702 HB3 PRO A 114 32.658 12.286 -14.843 1.00 69.28 H -ATOM 1703 HB2 PRO A 114 33.935 11.997 -13.672 1.00 69.28 H -ATOM 1704 HG3 PRO A 114 32.196 14.001 -13.208 1.00 62.79 H -ATOM 1705 HG2 PRO A 114 32.618 12.913 -11.890 1.00 62.79 H -ATOM 1706 HD2 PRO A 114 30.260 12.721 -11.855 1.00 61.49 H -ATOM 1707 HD3 PRO A 114 30.127 12.795 -13.613 1.00 61.49 H -ATOM 1708 N ASP A 115 33.029 9.902 -11.366 1.00 76.13 N -ATOM 1709 CA ASP A 115 33.891 9.236 -10.398 1.00 73.72 C -ATOM 1710 C ASP A 115 33.063 8.734 -9.215 1.00 72.74 C -ATOM 1711 O ASP A 115 32.497 9.541 -8.479 1.00 77.87 O -ATOM 1712 CB ASP A 115 35.019 10.182 -9.918 1.00 77.98 C -ATOM 1713 CG ASP A 115 35.966 10.650 -11.036 1.00101.93 C -ATOM 1714 OD1 ASP A 115 36.302 9.817 -11.906 1.00111.44 O -ATOM 1715 OD2 ASP A 115 36.440 11.802 -10.940 1.00120.60 O1- -ATOM 1716 H ASP A 115 32.462 10.651 -10.996 1.00 76.13 H -ATOM 1717 HA ASP A 115 34.350 8.358 -10.856 1.00 73.72 H -ATOM 1718 HB3 ASP A 115 35.620 9.696 -9.150 1.00 77.98 H -ATOM 1719 HB2 ASP A 115 34.573 11.066 -9.458 1.00 77.98 H -ATOM 1720 N VAL A 116 33.054 7.406 -9.038 1.00 65.54 N -ATOM 1721 CA VAL A 116 32.483 6.738 -7.876 1.00 54.60 C -ATOM 1722 C VAL A 116 33.661 6.076 -7.147 1.00 52.73 C -ATOM 1723 O VAL A 116 34.183 5.071 -7.621 1.00 58.57 O -ATOM 1724 CB VAL A 116 31.434 5.662 -8.278 1.00 57.64 C -ATOM 1725 CG1 VAL A 116 30.769 5.011 -7.049 1.00 63.85 C -ATOM 1726 CG2 VAL A 116 30.338 6.247 -9.185 1.00 62.40 C -ATOM 1727 H VAL A 116 33.555 6.817 -9.685 1.00 65.54 H -ATOM 1728 HA VAL A 116 32.000 7.447 -7.204 1.00 54.60 H -ATOM 1729 HB VAL A 116 31.925 4.875 -8.851 1.00 57.64 H -ATOM 1730 HG11 VAL A 116 30.031 4.268 -7.352 1.00 63.85 H -ATOM 1731 HG12 VAL A 116 31.490 4.503 -6.412 1.00 63.85 H -ATOM 1732 HG13 VAL A 116 30.255 5.754 -6.438 1.00 63.85 H -ATOM 1733 HG21 VAL A 116 29.639 5.474 -9.504 1.00 62.40 H -ATOM 1734 HG22 VAL A 116 29.764 7.013 -8.668 1.00 62.40 H -ATOM 1735 HG23 VAL A 116 30.745 6.703 -10.083 1.00 62.40 H -ATOM 1736 N ALA A 117 34.108 6.686 -6.040 1.00 55.22 N -ATOM 1737 CA ALA A 117 35.276 6.243 -5.282 1.00 58.17 C -ATOM 1738 C ALA A 117 35.089 4.840 -4.689 1.00 58.67 C -ATOM 1739 O ALA A 117 33.972 4.475 -4.315 1.00 58.59 O -ATOM 1740 CB ALA A 117 35.577 7.272 -4.189 1.00 53.47 C -ATOM 1741 H ALA A 117 33.651 7.529 -5.711 1.00 55.22 H -ATOM 1742 HA ALA A 117 36.124 6.220 -5.970 1.00 58.17 H -ATOM 1743 HB1 ALA A 117 36.506 7.040 -3.669 1.00 53.47 H -ATOM 1744 HB2 ALA A 117 35.685 8.272 -4.609 1.00 53.47 H -ATOM 1745 HB3 ALA A 117 34.779 7.308 -3.454 1.00 53.47 H -ATOM 1746 N TRP A 118 36.208 4.100 -4.601 1.00 59.01 N -ATOM 1747 CA TRP A 118 36.269 2.730 -4.096 1.00 55.96 C -ATOM 1748 C TRP A 118 35.603 2.474 -2.743 1.00 54.64 C -ATOM 1749 O TRP A 118 34.840 1.516 -2.688 1.00 56.11 O -ATOM 1750 CB TRP A 118 37.711 2.196 -4.073 1.00 58.57 C -ATOM 1751 CG TRP A 118 38.376 2.171 -5.405 1.00 62.62 C -ATOM 1752 CD1 TRP A 118 39.485 2.856 -5.765 1.00 56.16 C -ATOM 1753 NE1 TRP A 118 39.770 2.596 -7.089 1.00 66.83 N -ATOM 1754 CE2 TRP A 118 38.841 1.747 -7.650 1.00 58.12 C -ATOM 1755 CD2 TRP A 118 37.945 1.440 -6.584 1.00 61.41 C -ATOM 1756 CE3 TRP A 118 36.881 0.552 -6.863 1.00 62.95 C -ATOM 1757 CZ3 TRP A 118 36.703 0.025 -8.152 1.00 64.02 C -ATOM 1758 CH2 TRP A 118 37.584 0.372 -9.192 1.00 63.77 C -ATOM 1759 CZ2 TRP A 118 38.676 1.220 -8.939 1.00 57.32 C -ATOM 1760 H TRP A 118 37.082 4.488 -4.925 1.00 59.01 H -ATOM 1761 HA TRP A 118 35.707 2.136 -4.818 1.00 55.96 H -ATOM 1762 HB3 TRP A 118 37.711 1.172 -3.698 1.00 58.57 H -ATOM 1763 HB2 TRP A 118 38.332 2.770 -3.387 1.00 58.57 H -ATOM 1764 HD1 TRP A 118 40.052 3.497 -5.107 1.00 56.16 H -ATOM 1765 HE1 TRP A 118 40.569 2.990 -7.571 1.00 66.83 H -ATOM 1766 HE3 TRP A 118 36.191 0.275 -6.080 1.00 62.95 H -ATOM 1767 HZ3 TRP A 118 35.879 -0.641 -8.351 1.00 64.02 H -ATOM 1768 HH2 TRP A 118 37.436 -0.033 -10.181 1.00 63.77 H -ATOM 1769 HZ2 TRP A 118 39.374 1.469 -9.724 1.00 57.32 H -ATOM 1770 N PRO A 119 35.805 3.327 -1.709 1.00 58.65 N -ATOM 1771 CA PRO A 119 35.188 3.094 -0.396 1.00 56.33 C -ATOM 1772 C PRO A 119 33.664 2.940 -0.482 1.00 52.03 C -ATOM 1773 O PRO A 119 33.137 1.970 0.052 1.00 55.43 O -ATOM 1774 CB PRO A 119 35.620 4.297 0.457 1.00 59.75 C -ATOM 1775 CG PRO A 119 36.844 4.855 -0.246 1.00 54.29 C -ATOM 1776 CD PRO A 119 36.566 4.574 -1.705 1.00 54.21 C -ATOM 1777 HA PRO A 119 35.625 2.183 0.017 1.00 56.33 H -ATOM 1778 HB3 PRO A 119 35.828 4.021 1.490 1.00 59.75 H -ATOM 1779 HB2 PRO A 119 34.843 5.062 0.480 1.00 59.75 H -ATOM 1780 HG3 PRO A 119 37.733 4.313 0.068 1.00 54.29 H -ATOM 1781 HG2 PRO A 119 37.007 5.913 -0.049 1.00 54.29 H -ATOM 1782 HD2 PRO A 119 35.933 5.368 -2.095 1.00 54.21 H -ATOM 1783 HD3 PRO A 119 37.491 4.545 -2.278 1.00 54.21 H -ATOM 1784 N LEU A 120 32.997 3.813 -1.251 1.00 49.28 N -ATOM 1785 CA LEU A 120 31.562 3.704 -1.486 1.00 49.80 C -ATOM 1786 C LEU A 120 31.150 2.407 -2.197 1.00 48.07 C -ATOM 1787 O LEU A 120 30.166 1.803 -1.777 1.00 46.97 O -ATOM 1788 CB LEU A 120 31.053 4.948 -2.228 1.00 48.51 C -ATOM 1789 CG LEU A 120 29.526 4.986 -2.434 1.00 48.26 C -ATOM 1790 CD1 LEU A 120 28.760 4.914 -1.099 1.00 47.11 C -ATOM 1791 CD2 LEU A 120 29.120 6.209 -3.267 1.00 50.36 C -ATOM 1792 H LEU A 120 33.484 4.567 -1.715 1.00 49.28 H -ATOM 1793 HA LEU A 120 31.102 3.680 -0.498 1.00 49.80 H -ATOM 1794 HB3 LEU A 120 31.557 5.026 -3.192 1.00 48.51 H -ATOM 1795 HB2 LEU A 120 31.338 5.829 -1.660 1.00 48.51 H -ATOM 1796 HG LEU A 120 29.239 4.121 -3.030 1.00 48.26 H -ATOM 1797 HD11 LEU A 120 27.960 5.650 -1.043 1.00 47.11 H -ATOM 1798 HD12 LEU A 120 28.298 3.935 -0.967 1.00 47.11 H -ATOM 1799 HD13 LEU A 120 29.402 5.095 -0.238 1.00 47.11 H -ATOM 1800 HD21 LEU A 120 28.374 5.935 -4.014 1.00 50.36 H -ATOM 1801 HD22 LEU A 120 28.694 7.002 -2.653 1.00 50.36 H -ATOM 1802 HD23 LEU A 120 29.967 6.642 -3.800 1.00 50.36 H -ATOM 1803 N ARG A 121 31.908 1.986 -3.222 1.00 46.46 N -ATOM 1804 CA ARG A 121 31.643 0.739 -3.939 1.00 51.31 C -ATOM 1805 C ARG A 121 31.723 -0.498 -3.044 1.00 45.33 C -ATOM 1806 O ARG A 121 30.813 -1.317 -3.090 1.00 51.74 O -ATOM 1807 CB ARG A 121 32.587 0.556 -5.127 1.00 47.39 C -ATOM 1808 CG ARG A 121 32.582 1.709 -6.123 1.00 52.35 C -ATOM 1809 CD ARG A 121 33.068 1.218 -7.484 1.00 58.39 C -ATOM 1810 NE ARG A 121 33.608 2.305 -8.297 1.00 58.53 N -ATOM 1811 CZ ARG A 121 34.195 2.192 -9.497 1.00 60.87 C -ATOM 1812 NH1 ARG A 121 34.243 1.028 -10.155 1.00 60.72 N -ATOM 1813 NH2 ARG A 121 34.761 3.272 -10.042 1.00 59.08 N1+ -ATOM 1814 H ARG A 121 32.719 2.518 -3.507 1.00 46.46 H -ATOM 1815 HA ARG A 121 30.623 0.799 -4.326 1.00 51.31 H -ATOM 1816 HB3 ARG A 121 32.315 -0.364 -5.637 1.00 47.39 H -ATOM 1817 HB2 ARG A 121 33.611 0.402 -4.784 1.00 47.39 H -ATOM 1818 HG3 ARG A 121 33.143 2.568 -5.760 1.00 52.35 H -ATOM 1819 HG2 ARG A 121 31.548 2.038 -6.236 1.00 52.35 H -ATOM 1820 HD3 ARG A 121 32.189 0.884 -8.034 1.00 58.39 H -ATOM 1821 HD2 ARG A 121 33.745 0.366 -7.414 1.00 58.39 H -ATOM 1822 HE ARG A 121 33.622 3.219 -7.858 1.00 58.53 H -ATOM 1823 HH12 ARG A 121 34.749 0.941 -11.024 1.00 60.72 H -ATOM 1824 HH11 ARG A 121 33.749 0.224 -9.789 1.00 60.72 H -ATOM 1825 HH22 ARG A 121 35.234 3.218 -10.933 1.00 59.08 H -ATOM 1826 HH21 ARG A 121 34.760 4.145 -9.531 1.00 59.08 H -ATOM 1827 N PHE A 122 32.777 -0.583 -2.219 1.00 53.77 N -ATOM 1828 CA PHE A 122 32.955 -1.651 -1.243 1.00 52.58 C -ATOM 1829 C PHE A 122 31.874 -1.665 -0.156 1.00 50.39 C -ATOM 1830 O PHE A 122 31.433 -2.748 0.218 1.00 48.39 O -ATOM 1831 CB PHE A 122 34.375 -1.602 -0.653 1.00 53.62 C -ATOM 1832 CG PHE A 122 35.434 -2.235 -1.533 1.00 53.34 C -ATOM 1833 CD1 PHE A 122 36.000 -1.528 -2.612 1.00 59.47 C -ATOM 1834 CE1 PHE A 122 36.905 -2.132 -3.464 1.00 61.85 C -ATOM 1835 CZ PHE A 122 37.247 -3.457 -3.266 1.00 62.39 C -ATOM 1836 CD2 PHE A 122 35.768 -3.592 -1.371 1.00 60.43 C -ATOM 1837 CE2 PHE A 122 36.699 -4.174 -2.215 1.00 66.10 C -ATOM 1838 H PHE A 122 33.483 0.142 -2.231 1.00 53.77 H -ATOM 1839 HA PHE A 122 32.854 -2.599 -1.776 1.00 52.58 H -ATOM 1840 HB3 PHE A 122 34.407 -2.118 0.304 1.00 53.62 H -ATOM 1841 HB2 PHE A 122 34.662 -0.570 -0.445 1.00 53.62 H -ATOM 1842 HD1 PHE A 122 35.740 -0.515 -2.803 1.00 59.47 H -ATOM 1843 HE1 PHE A 122 37.327 -1.580 -4.290 1.00 61.85 H -ATOM 1844 HZ PHE A 122 37.921 -3.941 -3.951 1.00 62.39 H -ATOM 1845 HD2 PHE A 122 35.322 -4.174 -0.577 1.00 60.43 H -ATOM 1846 HE2 PHE A 122 36.998 -5.193 -2.059 1.00 66.10 H -ATOM 1847 N ARG A 123 31.424 -0.479 0.290 1.00 47.12 N -ATOM 1848 CA ARG A 123 30.340 -0.357 1.261 1.00 53.70 C -ATOM 1849 C ARG A 123 28.995 -0.834 0.703 1.00 48.45 C -ATOM 1850 O ARG A 123 28.286 -1.550 1.403 1.00 50.65 O -ATOM 1851 CB ARG A 123 30.251 1.078 1.795 1.00 52.16 C -ATOM 1852 CG ARG A 123 29.410 1.165 3.081 1.00 53.77 C -ATOM 1853 CD ARG A 123 29.197 2.588 3.597 1.00 49.74 C -ATOM 1854 NE ARG A 123 28.295 3.341 2.719 1.00 52.72 N -ATOM 1855 CZ ARG A 123 27.989 4.641 2.797 1.00 55.25 C -ATOM 1856 NH1 ARG A 123 28.522 5.438 3.728 1.00 53.30 N -ATOM 1857 NH2 ARG A 123 27.120 5.143 1.919 1.00 58.14 N1+ -ATOM 1858 H ARG A 123 31.829 0.381 -0.054 1.00 47.12 H -ATOM 1859 HA ARG A 123 30.594 -1.008 2.097 1.00 53.70 H -ATOM 1860 HB3 ARG A 123 29.864 1.743 1.022 1.00 52.16 H -ATOM 1861 HB2 ARG A 123 31.252 1.434 2.024 1.00 52.16 H -ATOM 1862 HG3 ARG A 123 29.833 0.547 3.868 1.00 53.77 H -ATOM 1863 HG2 ARG A 123 28.431 0.738 2.873 1.00 53.77 H -ATOM 1864 HD3 ARG A 123 30.152 3.111 3.566 1.00 49.74 H -ATOM 1865 HD2 ARG A 123 28.866 2.592 4.635 1.00 49.74 H -ATOM 1866 HE ARG A 123 27.829 2.790 2.006 1.00 52.72 H -ATOM 1867 HH12 ARG A 123 28.255 6.415 3.781 1.00 53.30 H -ATOM 1868 HH11 ARG A 123 29.171 5.063 4.403 1.00 53.30 H -ATOM 1869 HH22 ARG A 123 26.808 6.103 1.991 1.00 58.14 H -ATOM 1870 HH21 ARG A 123 26.706 4.547 1.218 1.00 58.14 H -ATOM 1871 N ILE A 124 28.694 -0.478 -0.554 1.00 44.09 N -ATOM 1872 CA ILE A 124 27.511 -0.947 -1.271 1.00 49.90 C -ATOM 1873 C ILE A 124 27.494 -2.480 -1.407 1.00 49.10 C -ATOM 1874 O ILE A 124 26.473 -3.086 -1.094 1.00 48.01 O -ATOM 1875 CB ILE A 124 27.366 -0.258 -2.659 1.00 47.76 C -ATOM 1876 CG1 ILE A 124 26.962 1.223 -2.479 1.00 47.89 C -ATOM 1877 CG2 ILE A 124 26.395 -0.960 -3.629 1.00 48.64 C -ATOM 1878 CD1 ILE A 124 27.119 2.085 -3.736 1.00 52.15 C -ATOM 1879 H ILE A 124 29.320 0.128 -1.067 1.00 44.09 H -ATOM 1880 HA ILE A 124 26.646 -0.672 -0.665 1.00 49.90 H -ATOM 1881 HB ILE A 124 28.348 -0.264 -3.133 1.00 47.76 H -ATOM 1882 HG13 ILE A 124 27.567 1.679 -1.700 1.00 47.89 H -ATOM 1883 HG12 ILE A 124 25.931 1.281 -2.129 1.00 47.89 H -ATOM 1884 HG21 ILE A 124 26.273 -0.389 -4.542 1.00 48.64 H -ATOM 1885 HG22 ILE A 124 26.762 -1.939 -3.937 1.00 48.64 H -ATOM 1886 HG23 ILE A 124 25.407 -1.088 -3.192 1.00 48.64 H -ATOM 1887 HD11 ILE A 124 27.101 3.144 -3.478 1.00 52.15 H -ATOM 1888 HD12 ILE A 124 28.061 1.885 -4.246 1.00 52.15 H -ATOM 1889 HD13 ILE A 124 26.307 1.916 -4.441 1.00 52.15 H -ATOM 1890 N LEU A 125 28.638 -3.081 -1.779 1.00 45.49 N -ATOM 1891 CA LEU A 125 28.811 -4.534 -1.849 1.00 51.61 C -ATOM 1892 C LEU A 125 28.601 -5.219 -0.497 1.00 49.70 C -ATOM 1893 O LEU A 125 27.897 -6.227 -0.445 1.00 51.47 O -ATOM 1894 CB LEU A 125 30.197 -4.874 -2.433 1.00 49.12 C -ATOM 1895 CG LEU A 125 30.359 -4.462 -3.905 1.00 52.44 C -ATOM 1896 CD1 LEU A 125 31.820 -4.584 -4.373 1.00 59.86 C -ATOM 1897 CD2 LEU A 125 29.391 -5.218 -4.822 1.00 60.15 C -ATOM 1898 H LEU A 125 29.446 -2.518 -2.012 1.00 45.49 H -ATOM 1899 HA LEU A 125 28.035 -4.927 -2.504 1.00 51.61 H -ATOM 1900 HB3 LEU A 125 30.388 -5.945 -2.348 1.00 49.12 H -ATOM 1901 HB2 LEU A 125 30.968 -4.388 -1.834 1.00 49.12 H -ATOM 1902 HG LEU A 125 30.083 -3.418 -4.005 1.00 52.44 H -ATOM 1903 HD11 LEU A 125 31.907 -5.132 -5.310 1.00 59.86 H -ATOM 1904 HD12 LEU A 125 32.255 -3.598 -4.542 1.00 59.86 H -ATOM 1905 HD13 LEU A 125 32.445 -5.091 -3.639 1.00 59.86 H -ATOM 1906 HD21 LEU A 125 29.603 -4.983 -5.859 1.00 60.15 H -ATOM 1907 HD22 LEU A 125 29.453 -6.296 -4.682 1.00 60.15 H -ATOM 1908 HD23 LEU A 125 28.358 -4.913 -4.665 1.00 60.15 H -ATOM 1909 N HIS A 126 29.159 -4.633 0.571 1.00 48.40 N -ATOM 1910 CA HIS A 126 29.002 -5.110 1.937 1.00 45.36 C -ATOM 1911 C HIS A 126 27.536 -5.113 2.403 1.00 47.66 C -ATOM 1912 O HIS A 126 27.101 -6.099 2.988 1.00 48.59 O -ATOM 1913 CB HIS A 126 29.894 -4.268 2.861 1.00 45.41 C -ATOM 1914 CG HIS A 126 30.011 -4.788 4.264 1.00 48.55 C -ATOM 1915 ND1 HIS A 126 30.210 -3.960 5.352 1.00 57.36 N -ATOM 1916 CE1 HIS A 126 30.265 -4.737 6.431 1.00 53.83 C -ATOM 1917 NE2 HIS A 126 30.119 -6.025 6.150 1.00 42.48 N -ATOM 1918 CD2 HIS A 126 29.957 -6.065 4.769 1.00 49.49 C -ATOM 1919 H HIS A 126 29.725 -3.803 0.446 1.00 48.40 H -ATOM 1920 HA HIS A 126 29.363 -6.140 1.954 1.00 45.36 H -ATOM 1921 HB3 HIS A 126 29.542 -3.238 2.905 1.00 45.41 H -ATOM 1922 HB2 HIS A 126 30.902 -4.229 2.453 1.00 45.41 H -ATOM 1923 HE1 HIS A 126 30.401 -4.356 7.432 1.00 53.83 H -ATOM 1924 HD2 HIS A 126 29.825 -6.999 4.246 1.00 49.49 H -ATOM 1925 HD1 HIS A 126 30.264 -2.948 5.346 1.00 57.36 H -ATOM 1926 N GLU A 127 26.802 -4.032 2.104 1.00 42.50 N -ATOM 1927 CA GLU A 127 25.411 -3.850 2.507 1.00 43.74 C -ATOM 1928 C GLU A 127 24.410 -4.686 1.711 1.00 42.29 C -ATOM 1929 O GLU A 127 23.432 -5.133 2.308 1.00 47.24 O -ATOM 1930 CB GLU A 127 25.039 -2.378 2.421 1.00 45.29 C -ATOM 1931 CG GLU A 127 25.788 -1.528 3.456 1.00 46.37 C -ATOM 1932 CD GLU A 127 25.526 -0.032 3.341 1.00 48.12 C -ATOM 1933 OE1 GLU A 127 24.874 0.398 2.370 1.00 46.70 O -ATOM 1934 OE2 GLU A 127 26.006 0.674 4.247 1.00 46.23 O1- -ATOM 1935 H GLU A 127 27.233 -3.254 1.622 1.00 42.50 H -ATOM 1936 HA GLU A 127 25.324 -4.150 3.551 1.00 43.74 H -ATOM 1937 HB3 GLU A 127 23.969 -2.265 2.589 1.00 45.29 H -ATOM 1938 HB2 GLU A 127 25.249 -2.020 1.411 1.00 45.29 H -ATOM 1939 HG3 GLU A 127 26.862 -1.686 3.393 1.00 46.37 H -ATOM 1940 HG2 GLU A 127 25.518 -1.863 4.455 1.00 46.37 H -ATOM 1941 N ILE A 128 24.671 -4.924 0.413 1.00 49.38 N -ATOM 1942 CA ILE A 128 23.904 -5.890 -0.377 1.00 47.73 C -ATOM 1943 C ILE A 128 24.015 -7.294 0.244 1.00 50.12 C -ATOM 1944 O ILE A 128 22.985 -7.931 0.449 1.00 54.54 O -ATOM 1945 CB ILE A 128 24.344 -5.970 -1.867 1.00 45.88 C -ATOM 1946 CG1 ILE A 128 24.056 -4.663 -2.626 1.00 45.59 C -ATOM 1947 CG2 ILE A 128 23.704 -7.145 -2.644 1.00 50.33 C -ATOM 1948 CD1 ILE A 128 24.876 -4.512 -3.913 1.00 47.67 C -ATOM 1949 H ILE A 128 25.475 -4.499 -0.032 1.00 49.38 H -ATOM 1950 HA ILE A 128 22.857 -5.585 -0.348 1.00 47.73 H -ATOM 1951 HB ILE A 128 25.425 -6.105 -1.871 1.00 45.88 H -ATOM 1952 HG13 ILE A 128 24.257 -3.804 -1.995 1.00 45.59 H -ATOM 1953 HG12 ILE A 128 22.994 -4.607 -2.860 1.00 45.59 H -ATOM 1954 HG21 ILE A 128 24.006 -7.144 -3.690 1.00 50.33 H -ATOM 1955 HG22 ILE A 128 23.979 -8.121 -2.250 1.00 50.33 H -ATOM 1956 HG23 ILE A 128 22.616 -7.082 -2.619 1.00 50.33 H -ATOM 1957 HD11 ILE A 128 24.950 -3.467 -4.204 1.00 47.67 H -ATOM 1958 HD12 ILE A 128 25.891 -4.893 -3.800 1.00 47.67 H -ATOM 1959 HD13 ILE A 128 24.407 -5.046 -4.737 1.00 47.67 H -ATOM 1960 N ALA A 129 25.248 -7.706 0.592 1.00 47.91 N -ATOM 1961 CA ALA A 129 25.522 -8.971 1.264 1.00 45.57 C -ATOM 1962 C ALA A 129 24.852 -9.086 2.640 1.00 48.95 C -ATOM 1963 O ALA A 129 24.294 -10.143 2.914 1.00 50.28 O -ATOM 1964 CB ALA A 129 27.033 -9.220 1.348 1.00 44.85 C -ATOM 1965 H ALA A 129 26.046 -7.111 0.411 1.00 47.91 H -ATOM 1966 HA ALA A 129 25.098 -9.757 0.636 1.00 45.57 H -ATOM 1967 HB1 ALA A 129 27.256 -10.126 1.911 1.00 44.85 H -ATOM 1968 HB2 ALA A 129 27.459 -9.351 0.357 1.00 44.85 H -ATOM 1969 HB3 ALA A 129 27.557 -8.393 1.823 1.00 44.85 H -ATOM 1970 N LEU A 130 24.851 -8.005 3.442 1.00 48.92 N -ATOM 1971 CA LEU A 130 24.152 -7.939 4.732 1.00 53.00 C -ATOM 1972 C LEU A 130 22.631 -8.101 4.600 1.00 54.36 C -ATOM 1973 O LEU A 130 22.037 -8.810 5.410 1.00 52.48 O -ATOM 1974 CB LEU A 130 24.460 -6.613 5.459 1.00 48.91 C -ATOM 1975 CG LEU A 130 25.862 -6.515 6.090 1.00 44.20 C -ATOM 1976 CD1 LEU A 130 26.179 -5.066 6.508 1.00 46.79 C -ATOM 1977 CD2 LEU A 130 26.055 -7.517 7.247 1.00 46.63 C -ATOM 1978 H LEU A 130 25.347 -7.171 3.157 1.00 48.92 H -ATOM 1979 HA LEU A 130 24.506 -8.771 5.339 1.00 53.00 H -ATOM 1980 HB3 LEU A 130 23.734 -6.451 6.257 1.00 48.91 H -ATOM 1981 HB2 LEU A 130 24.305 -5.793 4.760 1.00 48.91 H -ATOM 1982 HG LEU A 130 26.587 -6.773 5.324 1.00 44.20 H -ATOM 1983 HD11 LEU A 130 27.174 -4.778 6.167 1.00 46.79 H -ATOM 1984 HD12 LEU A 130 25.483 -4.350 6.075 1.00 46.79 H -ATOM 1985 HD13 LEU A 130 26.151 -4.919 7.587 1.00 46.79 H -ATOM 1986 HD21 LEU A 130 26.330 -7.031 8.181 1.00 46.63 H -ATOM 1987 HD22 LEU A 130 25.154 -8.096 7.450 1.00 46.63 H -ATOM 1988 HD23 LEU A 130 26.850 -8.225 7.018 1.00 46.63 H -ATOM 1989 N GLY A 131 22.026 -7.463 3.586 1.00 49.14 N -ATOM 1990 CA GLY A 131 20.589 -7.535 3.342 1.00 54.86 C -ATOM 1991 C GLY A 131 20.181 -8.948 2.911 1.00 52.36 C -ATOM 1992 O GLY A 131 19.239 -9.495 3.480 1.00 49.59 O -ATOM 1993 H GLY A 131 22.576 -6.889 2.960 1.00 49.14 H -ATOM 1994 HA3 GLY A 131 20.321 -6.816 2.572 1.00 54.86 H -ATOM 1995 HA2 GLY A 131 20.043 -7.248 4.242 1.00 54.86 H -ATOM 1996 N VAL A 132 20.913 -9.552 1.958 1.00 53.31 N -ATOM 1997 CA VAL A 132 20.647 -10.907 1.468 1.00 53.71 C -ATOM 1998 C VAL A 132 20.923 -11.980 2.536 1.00 52.84 C -ATOM 1999 O VAL A 132 20.129 -12.913 2.648 1.00 54.14 O -ATOM 2000 CB VAL A 132 21.461 -11.256 0.193 1.00 53.44 C -ATOM 2001 CG1 VAL A 132 21.213 -12.693 -0.309 1.00 60.67 C -ATOM 2002 CG2 VAL A 132 21.155 -10.290 -0.959 1.00 47.26 C -ATOM 2003 H VAL A 132 21.686 -9.059 1.529 1.00 53.31 H -ATOM 2004 HA VAL A 132 19.586 -10.961 1.214 1.00 53.71 H -ATOM 2005 HB VAL A 132 22.522 -11.154 0.423 1.00 53.44 H -ATOM 2006 HG11 VAL A 132 21.646 -12.839 -1.295 1.00 60.67 H -ATOM 2007 HG12 VAL A 132 21.649 -13.444 0.347 1.00 60.67 H -ATOM 2008 HG13 VAL A 132 20.146 -12.904 -0.395 1.00 60.67 H -ATOM 2009 HG21 VAL A 132 21.851 -10.448 -1.780 1.00 47.26 H -ATOM 2010 HG22 VAL A 132 20.142 -10.427 -1.337 1.00 47.26 H -ATOM 2011 HG23 VAL A 132 21.251 -9.252 -0.664 1.00 47.26 H -ATOM 2012 N ASN A 133 21.996 -11.808 3.332 1.00 52.85 N -ATOM 2013 CA ASN A 133 22.308 -12.664 4.478 1.00 48.86 C -ATOM 2014 C ASN A 133 21.155 -12.683 5.489 1.00 54.26 C -ATOM 2015 O ASN A 133 20.816 -13.766 5.956 1.00 52.53 O -ATOM 2016 CB ASN A 133 23.627 -12.226 5.152 1.00 52.09 C -ATOM 2017 CG ASN A 133 24.044 -13.115 6.330 1.00 50.69 C -ATOM 2018 OD1 ASN A 133 23.943 -12.705 7.483 1.00 56.28 O -ATOM 2019 ND2 ASN A 133 24.512 -14.329 6.047 1.00 52.03 N -ATOM 2020 H ASN A 133 22.620 -11.025 3.175 1.00 52.85 H -ATOM 2021 HA ASN A 133 22.437 -13.676 4.089 1.00 48.86 H -ATOM 2022 HB3 ASN A 133 23.542 -11.199 5.505 1.00 52.09 H -ATOM 2023 HB2 ASN A 133 24.441 -12.220 4.435 1.00 52.09 H -ATOM 2024 HD22 ASN A 133 24.829 -14.930 6.793 1.00 52.03 H -ATOM 2025 HD21 ASN A 133 24.582 -14.650 5.093 1.00 52.03 H -ATOM 2026 N TYR A 134 20.553 -11.510 5.762 1.00 52.65 N -ATOM 2027 CA TYR A 134 19.392 -11.405 6.640 1.00 53.25 C -ATOM 2028 C TYR A 134 18.206 -12.229 6.131 1.00 59.61 C -ATOM 2029 O TYR A 134 17.629 -12.960 6.930 1.00 55.46 O -ATOM 2030 CB TYR A 134 18.973 -9.945 6.882 1.00 50.47 C -ATOM 2031 CG TYR A 134 17.916 -9.830 7.965 1.00 45.56 C -ATOM 2032 CD1 TYR A 134 18.319 -9.845 9.313 1.00 47.90 C -ATOM 2033 CE1 TYR A 134 17.361 -9.811 10.338 1.00 49.37 C -ATOM 2034 CZ TYR A 134 15.993 -9.772 10.021 1.00 50.68 C -ATOM 2035 OH TYR A 134 15.085 -9.760 11.035 1.00 56.81 O -ATOM 2036 CE2 TYR A 134 15.579 -9.753 8.675 1.00 52.38 C -ATOM 2037 CD2 TYR A 134 16.541 -9.778 7.646 1.00 49.03 C -ATOM 2038 H TYR A 134 20.877 -10.657 5.328 1.00 52.65 H -ATOM 2039 HA TYR A 134 19.694 -11.823 7.601 1.00 53.25 H -ATOM 2040 HB3 TYR A 134 18.609 -9.475 5.970 1.00 50.47 H -ATOM 2041 HB2 TYR A 134 19.843 -9.369 7.194 1.00 50.47 H -ATOM 2042 HD1 TYR A 134 19.369 -9.894 9.564 1.00 47.90 H -ATOM 2043 HE1 TYR A 134 17.678 -9.827 11.370 1.00 49.37 H -ATOM 2044 HH TYR A 134 14.184 -9.563 10.747 1.00 56.81 H -ATOM 2045 HE2 TYR A 134 14.528 -9.724 8.425 1.00 52.38 H -ATOM 2046 HD2 TYR A 134 16.221 -9.777 6.615 1.00 49.03 H -ATOM 2047 N LEU A 135 17.901 -12.131 4.824 1.00 53.85 N -ATOM 2048 CA LEU A 135 16.848 -12.915 4.177 1.00 63.82 C -ATOM 2049 C LEU A 135 17.070 -14.428 4.338 1.00 63.96 C -ATOM 2050 O LEU A 135 16.159 -15.114 4.797 1.00 64.41 O -ATOM 2051 CB LEU A 135 16.696 -12.538 2.685 1.00 54.78 C -ATOM 2052 CG LEU A 135 16.295 -11.081 2.386 1.00 59.18 C -ATOM 2053 CD1 LEU A 135 16.155 -10.859 0.870 1.00 52.89 C -ATOM 2054 CD2 LEU A 135 15.032 -10.633 3.140 1.00 58.62 C -ATOM 2055 H LEU A 135 18.434 -11.512 4.229 1.00 53.85 H -ATOM 2056 HA LEU A 135 15.919 -12.683 4.697 1.00 63.82 H -ATOM 2057 HB3 LEU A 135 15.921 -13.168 2.254 1.00 54.78 H -ATOM 2058 HB2 LEU A 135 17.609 -12.783 2.144 1.00 54.78 H -ATOM 2059 HG LEU A 135 17.111 -10.447 2.718 1.00 59.18 H -ATOM 2060 HD11 LEU A 135 16.450 -9.845 0.597 1.00 52.89 H -ATOM 2061 HD12 LEU A 135 16.783 -11.543 0.300 1.00 52.89 H -ATOM 2062 HD13 LEU A 135 15.130 -11.008 0.532 1.00 52.89 H -ATOM 2063 HD21 LEU A 135 14.367 -10.050 2.506 1.00 58.62 H -ATOM 2064 HD22 LEU A 135 14.455 -11.475 3.517 1.00 58.62 H -ATOM 2065 HD23 LEU A 135 15.291 -10.003 3.991 1.00 58.62 H -ATOM 2066 N HIS A 136 18.287 -14.905 4.027 1.00 59.10 N -ATOM 2067 CA HIS A 136 18.692 -16.310 4.153 1.00 59.13 C -ATOM 2068 C HIS A 136 18.677 -16.851 5.596 1.00 61.17 C -ATOM 2069 O HIS A 136 18.576 -18.064 5.759 1.00 74.01 O -ATOM 2070 CB HIS A 136 20.085 -16.516 3.521 1.00 48.20 C -ATOM 2071 CG HIS A 136 20.160 -16.366 2.024 1.00 44.73 C -ATOM 2072 ND1 HIS A 136 21.304 -16.726 1.306 1.00 50.55 N -ATOM 2073 CE1 HIS A 136 21.009 -16.464 0.044 1.00 54.05 C -ATOM 2074 NE2 HIS A 136 19.787 -15.968 -0.109 1.00 46.68 N -ATOM 2075 CD2 HIS A 136 19.217 -15.892 1.140 1.00 53.23 C -ATOM 2076 H HIS A 136 18.990 -14.266 3.679 1.00 59.10 H -ATOM 2077 HA HIS A 136 17.971 -16.913 3.597 1.00 59.13 H -ATOM 2078 HB3 HIS A 136 20.458 -17.514 3.754 1.00 48.20 H -ATOM 2079 HB2 HIS A 136 20.797 -15.818 3.963 1.00 48.20 H -ATOM 2080 HE1 HIS A 136 21.688 -16.625 -0.772 1.00 54.05 H -ATOM 2081 HD2 HIS A 136 18.225 -15.502 1.292 1.00 53.23 H -ATOM 2082 HE2 HIS A 136 19.362 -15.671 -0.981 1.00 46.68 H -ATOM 2083 N ASN A 137 18.762 -15.961 6.601 1.00 61.41 N -ATOM 2084 CA ASN A 137 18.710 -16.282 8.033 1.00 55.14 C -ATOM 2085 C ASN A 137 17.314 -16.125 8.641 1.00 52.38 C -ATOM 2086 O ASN A 137 17.180 -16.396 9.834 1.00 64.38 O -ATOM 2087 CB ASN A 137 19.701 -15.378 8.798 1.00 57.65 C -ATOM 2088 CG ASN A 137 21.112 -15.950 8.810 1.00 54.47 C -ATOM 2089 OD1 ASN A 137 21.480 -16.673 9.730 1.00 63.89 O -ATOM 2090 ND2 ASN A 137 21.909 -15.625 7.796 1.00 59.76 N -ATOM 2091 H ASN A 137 18.846 -14.980 6.374 1.00 61.41 H -ATOM 2092 HA ASN A 137 19.026 -17.322 8.135 1.00 55.14 H -ATOM 2093 HB3 ASN A 137 19.431 -15.294 9.851 1.00 57.65 H -ATOM 2094 HB2 ASN A 137 19.691 -14.356 8.418 1.00 57.65 H -ATOM 2095 HD22 ASN A 137 22.857 -15.968 7.770 1.00 59.76 H -ATOM 2096 HD21 ASN A 137 21.575 -15.013 7.062 1.00 59.76 H -ATOM 2097 N MET A 138 16.294 -15.712 7.868 1.00 61.13 N -ATOM 2098 CA MET A 138 14.907 -15.728 8.345 1.00 67.20 C -ATOM 2099 C MET A 138 14.431 -17.166 8.587 1.00 76.24 C -ATOM 2100 O MET A 138 15.096 -18.113 8.161 1.00 68.41 O -ATOM 2101 CB MET A 138 13.985 -14.991 7.362 1.00 69.70 C -ATOM 2102 CG MET A 138 14.165 -13.471 7.420 1.00 69.32 C -ATOM 2103 SD MET A 138 13.249 -12.577 6.149 1.00 71.01 S -ATOM 2104 CE MET A 138 11.574 -12.731 6.813 1.00 82.29 C -ATOM 2105 H MET A 138 16.445 -15.494 6.893 1.00 61.13 H -ATOM 2106 HA MET A 138 14.864 -15.213 9.306 1.00 67.20 H -ATOM 2107 HB3 MET A 138 12.943 -15.211 7.597 1.00 69.70 H -ATOM 2108 HB2 MET A 138 14.134 -15.358 6.347 1.00 69.70 H -ATOM 2109 HG3 MET A 138 15.211 -13.217 7.291 1.00 69.32 H -ATOM 2110 HG2 MET A 138 13.877 -13.089 8.399 1.00 69.32 H -ATOM 2111 HE1 MET A 138 10.876 -12.142 6.219 1.00 82.29 H -ATOM 2112 HE2 MET A 138 11.244 -13.769 6.797 1.00 82.29 H -ATOM 2113 HE3 MET A 138 11.548 -12.372 7.840 1.00 82.29 H -ATOM 2114 N THR A 139 13.293 -17.300 9.279 1.00 97.04 N -ATOM 2115 CA THR A 139 12.740 -18.595 9.650 1.00 99.57 C -ATOM 2116 C THR A 139 11.290 -18.708 9.103 1.00 87.78 C -ATOM 2117 O THR A 139 10.388 -18.066 9.643 1.00 96.34 O -ATOM 2118 CB THR A 139 12.860 -18.802 11.184 1.00106.56 C -ATOM 2119 OG1 THR A 139 12.524 -20.135 11.505 1.00110.40 O -ATOM 2120 CG2 THR A 139 12.029 -17.871 12.086 1.00108.75 C -ATOM 2121 H THR A 139 12.795 -16.485 9.604 1.00 97.04 H -ATOM 2122 HA THR A 139 13.354 -19.391 9.239 1.00 99.57 H -ATOM 2123 HB THR A 139 13.910 -18.674 11.452 1.00106.56 H -ATOM 2124 HG1 THR A 139 11.573 -20.243 11.423 1.00110.40 H -ATOM 2125 HG21 THR A 139 12.341 -17.977 13.125 1.00108.75 H -ATOM 2126 HG22 THR A 139 12.169 -16.825 11.815 1.00108.75 H -ATOM 2127 HG23 THR A 139 10.964 -18.092 12.057 1.00108.75 H -ATOM 2128 N PRO A 140 11.078 -19.451 7.987 1.00 85.12 N -ATOM 2129 CA PRO A 140 12.094 -20.165 7.188 1.00 92.19 C -ATOM 2130 C PRO A 140 12.934 -19.192 6.333 1.00 85.58 C -ATOM 2131 O PRO A 140 12.519 -18.040 6.174 1.00 73.71 O -ATOM 2132 CB PRO A 140 11.241 -21.073 6.293 1.00 79.01 C -ATOM 2133 CG PRO A 140 9.995 -20.253 6.020 1.00 79.37 C -ATOM 2134 CD PRO A 140 9.760 -19.551 7.352 1.00 90.03 C -ATOM 2135 HA PRO A 140 12.718 -20.794 7.819 1.00 92.19 H -ATOM 2136 HB3 PRO A 140 10.975 -21.977 6.840 1.00 79.01 H -ATOM 2137 HB2 PRO A 140 11.733 -21.385 5.372 1.00 79.01 H -ATOM 2138 HG3 PRO A 140 9.145 -20.852 5.690 1.00 79.37 H -ATOM 2139 HG2 PRO A 140 10.205 -19.515 5.244 1.00 79.37 H -ATOM 2140 HD2 PRO A 140 9.284 -18.583 7.205 1.00 90.03 H -ATOM 2141 HD3 PRO A 140 9.113 -20.155 7.990 1.00 90.03 H -ATOM 2142 N PRO A 141 14.075 -19.667 5.775 1.00 75.71 N -ATOM 2143 CA PRO A 141 14.885 -18.890 4.818 1.00 73.31 C -ATOM 2144 C PRO A 141 14.055 -18.300 3.676 1.00 73.44 C -ATOM 2145 O PRO A 141 13.210 -19.003 3.121 1.00 81.23 O -ATOM 2146 CB PRO A 141 15.896 -19.910 4.271 1.00 72.87 C -ATOM 2147 CG PRO A 141 16.041 -20.937 5.374 1.00 80.36 C -ATOM 2148 CD PRO A 141 14.653 -20.993 5.999 1.00 80.00 C -ATOM 2149 HA PRO A 141 15.404 -18.105 5.373 1.00 73.31 H -ATOM 2150 HB3 PRO A 141 16.850 -19.451 4.010 1.00 72.87 H -ATOM 2151 HB2 PRO A 141 15.517 -20.404 3.375 1.00 72.87 H -ATOM 2152 HG3 PRO A 141 16.751 -20.565 6.113 1.00 80.36 H -ATOM 2153 HG2 PRO A 141 16.399 -21.905 5.023 1.00 80.36 H -ATOM 2154 HD2 PRO A 141 14.043 -21.742 5.495 1.00 80.00 H -ATOM 2155 HD3 PRO A 141 14.726 -21.256 7.053 1.00 80.00 H -ATOM 2156 N LEU A 142 14.296 -17.021 3.380 1.00 66.20 N -ATOM 2157 CA LEU A 142 13.678 -16.327 2.263 1.00 64.54 C -ATOM 2158 C LEU A 142 14.764 -16.089 1.216 1.00 65.91 C -ATOM 2159 O LEU A 142 15.826 -15.571 1.550 1.00 67.05 O -ATOM 2160 CB LEU A 142 13.025 -15.033 2.786 1.00 72.25 C -ATOM 2161 CG LEU A 142 12.348 -14.145 1.723 1.00 79.24 C -ATOM 2162 CD1 LEU A 142 11.334 -14.897 0.837 1.00 99.83 C -ATOM 2163 CD2 LEU A 142 11.680 -12.949 2.407 1.00 91.81 C -ATOM 2164 H LEU A 142 14.993 -16.500 3.896 1.00 66.20 H -ATOM 2165 HA LEU A 142 12.904 -16.950 1.815 1.00 64.54 H -ATOM 2166 HB3 LEU A 142 13.772 -14.437 3.314 1.00 72.25 H -ATOM 2167 HB2 LEU A 142 12.284 -15.308 3.538 1.00 72.25 H -ATOM 2168 HG LEU A 142 13.122 -13.742 1.068 1.00 79.24 H -ATOM 2169 HD11 LEU A 142 10.405 -14.340 0.715 1.00 99.83 H -ATOM 2170 HD12 LEU A 142 11.740 -15.061 -0.161 1.00 99.83 H -ATOM 2171 HD13 LEU A 142 11.058 -15.867 1.248 1.00 99.83 H -ATOM 2172 HD21 LEU A 142 11.133 -12.356 1.679 1.00 91.81 H -ATOM 2173 HD22 LEU A 142 10.982 -13.265 3.182 1.00 91.81 H -ATOM 2174 HD23 LEU A 142 12.416 -12.296 2.871 1.00 91.81 H -ATOM 2175 N LEU A 143 14.484 -16.503 -0.023 1.00 61.97 N -ATOM 2176 CA LEU A 143 15.410 -16.387 -1.143 1.00 63.44 C -ATOM 2177 C LEU A 143 14.868 -15.292 -2.064 1.00 63.70 C -ATOM 2178 O LEU A 143 13.671 -15.280 -2.354 1.00 69.79 O -ATOM 2179 CB LEU A 143 15.531 -17.745 -1.871 1.00 65.06 C -ATOM 2180 CG LEU A 143 15.700 -18.989 -0.963 1.00 72.11 C -ATOM 2181 CD1 LEU A 143 15.834 -20.266 -1.806 1.00 79.33 C -ATOM 2182 CD2 LEU A 143 16.846 -18.877 0.060 1.00 72.51 C -ATOM 2183 H LEU A 143 13.584 -16.912 -0.230 1.00 61.97 H -ATOM 2184 HA LEU A 143 16.403 -16.089 -0.800 1.00 63.44 H -ATOM 2185 HB3 LEU A 143 16.375 -17.686 -2.559 1.00 65.06 H -ATOM 2186 HB2 LEU A 143 14.650 -17.902 -2.494 1.00 65.06 H -ATOM 2187 HG LEU A 143 14.775 -19.105 -0.397 1.00 72.11 H -ATOM 2188 HD11 LEU A 143 15.616 -21.151 -1.210 1.00 79.33 H -ATOM 2189 HD12 LEU A 143 15.139 -20.268 -2.644 1.00 79.33 H -ATOM 2190 HD13 LEU A 143 16.840 -20.375 -2.211 1.00 79.33 H -ATOM 2191 HD21 LEU A 143 17.526 -19.727 0.009 1.00 72.51 H -ATOM 2192 HD22 LEU A 143 17.451 -17.985 -0.092 1.00 72.51 H -ATOM 2193 HD23 LEU A 143 16.456 -18.838 1.077 1.00 72.51 H -ATOM 2194 N HIS A 144 15.750 -14.376 -2.484 1.00 70.34 N -ATOM 2195 CA HIS A 144 15.410 -13.233 -3.323 1.00 75.87 C -ATOM 2196 C HIS A 144 15.013 -13.676 -4.742 1.00 70.68 C -ATOM 2197 O HIS A 144 13.908 -13.363 -5.181 1.00 72.91 O -ATOM 2198 CB HIS A 144 16.581 -12.225 -3.286 1.00 66.42 C -ATOM 2199 CG HIS A 144 16.315 -10.872 -3.892 1.00 73.70 C -ATOM 2200 ND1 HIS A 144 15.773 -10.701 -5.164 1.00 72.75 N -ATOM 2201 CE1 HIS A 144 15.692 -9.391 -5.338 1.00 77.72 C -ATOM 2202 NE2 HIS A 144 16.156 -8.704 -4.300 1.00 84.05 N -ATOM 2203 CD2 HIS A 144 16.558 -9.629 -3.353 1.00 79.17 C -ATOM 2204 H HIS A 144 16.730 -14.478 -2.247 1.00 70.34 H -ATOM 2205 HA HIS A 144 14.539 -12.763 -2.868 1.00 75.87 H -ATOM 2206 HB3 HIS A 144 17.457 -12.628 -3.787 1.00 66.42 H -ATOM 2207 HB2 HIS A 144 16.880 -12.063 -2.251 1.00 66.42 H -ATOM 2208 HE1 HIS A 144 15.292 -8.924 -6.224 1.00 77.72 H -ATOM 2209 HD2 HIS A 144 16.972 -9.351 -2.400 1.00 79.17 H -ATOM 2210 HE2 HIS A 144 16.181 -7.697 -4.218 1.00 84.05 H -ATOM 2211 N HIS A 145 15.926 -14.393 -5.414 1.00 71.42 N -ATOM 2212 CA HIS A 145 15.837 -14.961 -6.764 1.00 79.51 C -ATOM 2213 C HIS A 145 15.745 -13.968 -7.927 1.00 72.38 C -ATOM 2214 O HIS A 145 15.704 -14.422 -9.069 1.00 82.23 O -ATOM 2215 CB HIS A 145 14.740 -16.040 -6.869 1.00 75.69 C -ATOM 2216 CG HIS A 145 15.038 -17.338 -6.180 1.00 85.83 C -ATOM 2217 ND1 HIS A 145 16.291 -17.706 -5.723 1.00 94.30 N -ATOM 2218 CE1 HIS A 145 16.152 -18.894 -5.144 1.00 99.89 C -ATOM 2219 NE2 HIS A 145 14.912 -19.359 -5.190 1.00 95.10 N -ATOM 2220 CD2 HIS A 145 14.199 -18.378 -5.865 1.00 95.56 C -ATOM 2221 H HIS A 145 16.813 -14.567 -4.955 1.00 71.42 H -ATOM 2222 HA HIS A 145 16.799 -15.444 -6.938 1.00 79.51 H -ATOM 2223 HB3 HIS A 145 14.551 -16.306 -7.908 1.00 75.69 H -ATOM 2224 HB2 HIS A 145 13.790 -15.663 -6.490 1.00 75.69 H -ATOM 2225 HD1 HIS A 145 17.138 -17.159 -5.781 1.00 94.30 H -ATOM 2226 HE1 HIS A 145 16.958 -19.404 -4.646 1.00 99.89 H -ATOM 2227 HD2 HIS A 145 13.140 -18.485 -6.048 1.00 95.56 H -ATOM 2228 N ASP A 146 15.777 -12.655 -7.662 1.00 75.85 N -ATOM 2229 CA ASP A 146 15.865 -11.653 -8.716 1.00 68.16 C -ATOM 2230 C ASP A 146 16.756 -10.485 -8.272 1.00 70.69 C -ATOM 2231 O ASP A 146 16.412 -9.334 -8.529 1.00 58.92 O -ATOM 2232 CB ASP A 146 14.469 -11.222 -9.249 1.00 68.24 C -ATOM 2233 CG ASP A 146 14.463 -10.476 -10.599 1.00 77.14 C -ATOM 2234 OD1 ASP A 146 15.441 -10.605 -11.370 1.00 79.25 O -ATOM 2235 OD2 ASP A 146 13.421 -9.850 -10.891 1.00 85.66 O1- -ATOM 2236 H ASP A 146 15.807 -12.319 -6.709 1.00 75.85 H -ATOM 2237 HA ASP A 146 16.431 -12.099 -9.536 1.00 68.16 H -ATOM 2238 HB3 ASP A 146 13.962 -10.620 -8.493 1.00 68.24 H -ATOM 2239 HB2 ASP A 146 13.843 -12.107 -9.364 1.00 68.24 H -ATOM 2240 N LEU A 147 17.896 -10.782 -7.621 1.00 64.69 N -ATOM 2241 CA LEU A 147 18.927 -9.784 -7.321 1.00 64.38 C -ATOM 2242 C LEU A 147 19.473 -9.206 -8.633 1.00 62.83 C -ATOM 2243 O LEU A 147 19.863 -9.970 -9.515 1.00 66.07 O -ATOM 2244 CB LEU A 147 20.111 -10.402 -6.531 1.00 68.49 C -ATOM 2245 CG LEU A 147 20.340 -9.914 -5.091 1.00 71.79 C -ATOM 2246 CD1 LEU A 147 21.726 -10.400 -4.607 1.00 75.91 C -ATOM 2247 CD2 LEU A 147 20.197 -8.391 -4.936 1.00 71.69 C -ATOM 2248 H LEU A 147 18.135 -11.750 -7.441 1.00 64.69 H -ATOM 2249 HA LEU A 147 18.445 -8.990 -6.751 1.00 64.38 H -ATOM 2250 HB3 LEU A 147 21.038 -10.191 -7.063 1.00 68.49 H -ATOM 2251 HB2 LEU A 147 20.049 -11.485 -6.519 1.00 68.49 H -ATOM 2252 HG LEU A 147 19.580 -10.374 -4.458 1.00 71.79 H -ATOM 2253 HD11 LEU A 147 22.320 -9.616 -4.139 1.00 75.91 H -ATOM 2254 HD12 LEU A 147 21.608 -11.201 -3.879 1.00 75.91 H -ATOM 2255 HD13 LEU A 147 22.339 -10.814 -5.408 1.00 75.91 H -ATOM 2256 HD21 LEU A 147 20.827 -8.010 -4.136 1.00 71.69 H -ATOM 2257 HD22 LEU A 147 20.461 -7.862 -5.851 1.00 71.69 H -ATOM 2258 HD23 LEU A 147 19.173 -8.122 -4.674 1.00 71.69 H -ATOM 2259 N LYS A 148 19.515 -7.875 -8.715 1.00 66.70 N -ATOM 2260 CA LYS A 148 20.039 -7.145 -9.861 1.00 66.66 C -ATOM 2261 C LYS A 148 20.291 -5.698 -9.452 1.00 64.15 C -ATOM 2262 O LYS A 148 19.644 -5.219 -8.523 1.00 58.87 O -ATOM 2263 CB LYS A 148 19.073 -7.269 -11.056 1.00 77.19 C -ATOM 2264 CG LYS A 148 17.624 -6.829 -10.831 1.00 83.04 C -ATOM 2265 CD LYS A 148 16.820 -6.915 -12.132 1.00 85.18 C -ATOM 2266 CE LYS A 148 15.311 -6.830 -11.905 1.00 89.54 C -ATOM 2267 NZ LYS A 148 14.576 -6.854 -13.177 1.00 94.46 N1+ -ATOM 2268 H LYS A 148 19.160 -7.305 -7.959 1.00 66.70 H -ATOM 2269 HA LYS A 148 21.002 -7.580 -10.137 1.00 66.66 H -ATOM 2270 HB3 LYS A 148 19.050 -8.304 -11.392 1.00 77.19 H -ATOM 2271 HB2 LYS A 148 19.477 -6.694 -11.879 1.00 77.19 H -ATOM 2272 HG3 LYS A 148 17.579 -5.816 -10.433 1.00 83.04 H -ATOM 2273 HG2 LYS A 148 17.174 -7.482 -10.090 1.00 83.04 H -ATOM 2274 HD3 LYS A 148 17.053 -7.854 -12.637 1.00 85.18 H -ATOM 2275 HD2 LYS A 148 17.135 -6.121 -12.806 1.00 85.18 H -ATOM 2276 HE3 LYS A 148 15.065 -5.907 -11.380 1.00 89.54 H -ATOM 2277 HE2 LYS A 148 14.976 -7.652 -11.277 1.00 89.54 H -ATOM 2278 HZ1 LYS A 148 14.785 -7.719 -13.660 1.00 94.46 H -ATOM 2279 HZ2 LYS A 148 13.584 -6.809 -12.991 1.00 94.46 H -ATOM 2280 HZ3 LYS A 148 14.855 -6.071 -13.749 1.00 94.46 H -ATOM 2281 N THR A 149 21.201 -5.002 -10.152 1.00 62.17 N -ATOM 2282 CA THR A 149 21.557 -3.612 -9.832 1.00 65.27 C -ATOM 2283 C THR A 149 20.373 -2.616 -9.910 1.00 68.19 C -ATOM 2284 O THR A 149 20.440 -1.571 -9.268 1.00 68.88 O -ATOM 2285 CB THR A 149 22.724 -3.096 -10.712 1.00 61.37 C -ATOM 2286 OG1 THR A 149 22.374 -3.013 -12.080 1.00 59.95 O -ATOM 2287 CG2 THR A 149 24.001 -3.928 -10.559 1.00 59.61 C -ATOM 2288 H THR A 149 21.683 -5.421 -10.935 1.00 62.17 H -ATOM 2289 HA THR A 149 21.902 -3.602 -8.797 1.00 65.27 H -ATOM 2290 HB THR A 149 22.970 -2.084 -10.392 1.00 61.37 H -ATOM 2291 HG1 THR A 149 23.182 -3.084 -12.601 1.00 59.95 H -ATOM 2292 HG21 THR A 149 24.850 -3.440 -11.035 1.00 59.61 H -ATOM 2293 HG22 THR A 149 24.253 -4.053 -9.508 1.00 59.61 H -ATOM 2294 HG23 THR A 149 23.897 -4.922 -10.993 1.00 59.61 H -ATOM 2295 N GLN A 150 19.296 -2.976 -10.627 1.00 66.57 N -ATOM 2296 CA GLN A 150 18.063 -2.201 -10.765 1.00 62.98 C -ATOM 2297 C GLN A 150 17.189 -2.140 -9.502 1.00 59.47 C -ATOM 2298 O GLN A 150 16.417 -1.191 -9.385 1.00 60.81 O -ATOM 2299 CB GLN A 150 17.211 -2.748 -11.930 1.00 56.54 C -ATOM 2300 CG GLN A 150 17.819 -2.546 -13.331 1.00 58.26 C -ATOM 2301 CD GLN A 150 18.858 -3.595 -13.737 1.00 62.43 C -ATOM 2302 OE1 GLN A 150 19.139 -4.541 -13.012 1.00 48.81 O -ATOM 2303 NE2 GLN A 150 19.432 -3.437 -14.926 1.00 62.65 N -ATOM 2304 H GLN A 150 19.325 -3.844 -11.145 1.00 66.57 H -ATOM 2305 HA GLN A 150 18.346 -1.176 -11.005 1.00 62.98 H -ATOM 2306 HB3 GLN A 150 16.251 -2.229 -11.929 1.00 56.54 H -ATOM 2307 HB2 GLN A 150 16.961 -3.797 -11.764 1.00 56.54 H -ATOM 2308 HG3 GLN A 150 18.253 -1.550 -13.416 1.00 58.26 H -ATOM 2309 HG2 GLN A 150 17.015 -2.595 -14.065 1.00 58.26 H -ATOM 2310 HE22 GLN A 150 20.127 -4.098 -15.241 1.00 62.65 H -ATOM 2311 HE21 GLN A 150 19.193 -2.650 -15.511 1.00 62.65 H -ATOM 2312 N ASN A 151 17.289 -3.139 -8.610 1.00 60.86 N -ATOM 2313 CA ASN A 151 16.493 -3.216 -7.376 1.00 54.16 C -ATOM 2314 C ASN A 151 17.345 -3.120 -6.101 1.00 51.48 C -ATOM 2315 O ASN A 151 16.798 -3.284 -5.010 1.00 53.33 O -ATOM 2316 CB ASN A 151 15.535 -4.428 -7.410 1.00 61.05 C -ATOM 2317 CG ASN A 151 16.179 -5.804 -7.596 1.00 72.82 C -ATOM 2318 OD1 ASN A 151 17.298 -6.067 -7.159 1.00 84.59 O -ATOM 2319 ND2 ASN A 151 15.438 -6.704 -8.237 1.00 64.55 N -ATOM 2320 H ASN A 151 17.946 -3.892 -8.766 1.00 60.86 H -ATOM 2321 HA ASN A 151 15.844 -2.342 -7.318 1.00 54.16 H -ATOM 2322 HB3 ASN A 151 14.838 -4.275 -8.235 1.00 61.05 H -ATOM 2323 HB2 ASN A 151 14.917 -4.445 -6.514 1.00 61.05 H -ATOM 2324 HD22 ASN A 151 15.790 -7.645 -8.380 1.00 64.55 H -ATOM 2325 HD21 ASN A 151 14.508 -6.473 -8.555 1.00 64.55 H -ATOM 2326 N ILE A 152 18.640 -2.791 -6.246 1.00 49.34 N -ATOM 2327 CA ILE A 152 19.479 -2.326 -5.145 1.00 49.10 C -ATOM 2328 C ILE A 152 19.277 -0.809 -5.067 1.00 48.37 C -ATOM 2329 O ILE A 152 19.908 -0.086 -5.832 1.00 51.53 O -ATOM 2330 CB ILE A 152 20.994 -2.600 -5.397 1.00 49.65 C -ATOM 2331 CG1 ILE A 152 21.304 -4.073 -5.706 1.00 62.77 C -ATOM 2332 CG2 ILE A 152 21.889 -2.103 -4.244 1.00 53.58 C -ATOM 2333 CD1 ILE A 152 20.699 -5.074 -4.723 1.00 60.01 C -ATOM 2334 H ILE A 152 19.023 -2.681 -7.173 1.00 49.34 H -ATOM 2335 HA ILE A 152 19.173 -2.777 -4.199 1.00 49.10 H -ATOM 2336 HB ILE A 152 21.299 -2.063 -6.292 1.00 49.65 H -ATOM 2337 HG13 ILE A 152 22.380 -4.224 -5.776 1.00 62.77 H -ATOM 2338 HG12 ILE A 152 20.929 -4.300 -6.697 1.00 62.77 H -ATOM 2339 HG21 ILE A 152 22.942 -2.242 -4.483 1.00 53.58 H -ATOM 2340 HG22 ILE A 152 21.761 -1.044 -4.028 1.00 53.58 H -ATOM 2341 HG23 ILE A 152 21.689 -2.657 -3.333 1.00 53.58 H -ATOM 2342 HD11 ILE A 152 21.395 -5.895 -4.566 1.00 60.01 H -ATOM 2343 HD12 ILE A 152 20.506 -4.632 -3.749 1.00 60.01 H -ATOM 2344 HD13 ILE A 152 19.760 -5.483 -5.099 1.00 60.01 H -ATOM 2345 N LEU A 153 18.368 -0.349 -4.195 1.00 53.06 N -ATOM 2346 CA LEU A 153 18.055 1.075 -4.072 1.00 55.60 C -ATOM 2347 C LEU A 153 19.060 1.782 -3.160 1.00 55.48 C -ATOM 2348 O LEU A 153 19.691 1.132 -2.333 1.00 58.33 O -ATOM 2349 CB LEU A 153 16.613 1.283 -3.584 1.00 60.36 C -ATOM 2350 CG LEU A 153 15.540 0.570 -4.428 1.00 62.86 C -ATOM 2351 CD1 LEU A 153 14.143 0.842 -3.856 1.00 57.90 C -ATOM 2352 CD2 LEU A 153 15.600 0.940 -5.917 1.00 60.84 C -ATOM 2353 H LEU A 153 17.875 -0.978 -3.577 1.00 53.06 H -ATOM 2354 HA LEU A 153 18.129 1.523 -5.056 1.00 55.60 H -ATOM 2355 HB3 LEU A 153 16.404 2.353 -3.598 1.00 60.36 H -ATOM 2356 HB2 LEU A 153 16.524 0.975 -2.543 1.00 60.36 H -ATOM 2357 HG LEU A 153 15.700 -0.506 -4.346 1.00 62.86 H -ATOM 2358 HD11 LEU A 153 13.431 0.082 -4.175 1.00 57.90 H -ATOM 2359 HD12 LEU A 153 14.145 0.850 -2.766 1.00 57.90 H -ATOM 2360 HD13 LEU A 153 13.769 1.808 -4.190 1.00 57.90 H -ATOM 2361 HD21 LEU A 153 14.613 0.857 -6.367 1.00 60.84 H -ATOM 2362 HD22 LEU A 153 15.956 1.957 -6.077 1.00 60.84 H -ATOM 2363 HD23 LEU A 153 16.258 0.263 -6.463 1.00 60.84 H -ATOM 2364 N LEU A 154 19.200 3.098 -3.349 1.00 52.64 N -ATOM 2365 CA LEU A 154 20.184 3.918 -2.657 1.00 53.97 C -ATOM 2366 C LEU A 154 19.455 5.063 -1.964 1.00 55.96 C -ATOM 2367 O LEU A 154 18.797 5.860 -2.633 1.00 56.53 O -ATOM 2368 CB LEU A 154 21.221 4.428 -3.677 1.00 51.60 C -ATOM 2369 CG LEU A 154 22.086 3.310 -4.300 1.00 51.90 C -ATOM 2370 CD1 LEU A 154 22.931 3.862 -5.460 1.00 51.35 C -ATOM 2371 CD2 LEU A 154 22.945 2.577 -3.246 1.00 52.02 C -ATOM 2372 H LEU A 154 18.648 3.565 -4.057 1.00 52.64 H -ATOM 2373 HA LEU A 154 20.698 3.342 -1.892 1.00 53.97 H -ATOM 2374 HB3 LEU A 154 21.874 5.163 -3.208 1.00 51.60 H -ATOM 2375 HB2 LEU A 154 20.702 4.959 -4.476 1.00 51.60 H -ATOM 2376 HG LEU A 154 21.423 2.566 -4.744 1.00 51.90 H -ATOM 2377 HD11 LEU A 154 23.932 3.439 -5.487 1.00 51.35 H -ATOM 2378 HD12 LEU A 154 22.468 3.634 -6.416 1.00 51.35 H -ATOM 2379 HD13 LEU A 154 23.031 4.946 -5.415 1.00 51.35 H -ATOM 2380 HD21 LEU A 154 24.003 2.545 -3.504 1.00 52.02 H -ATOM 2381 HD22 LEU A 154 22.887 3.044 -2.264 1.00 52.02 H -ATOM 2382 HD23 LEU A 154 22.613 1.545 -3.132 1.00 52.02 H -ATOM 2383 N ASP A 155 19.592 5.122 -0.631 1.00 55.56 N -ATOM 2384 CA ASP A 155 18.964 6.145 0.198 1.00 54.45 C -ATOM 2385 C ASP A 155 19.682 7.497 0.026 1.00 57.14 C -ATOM 2386 O ASP A 155 20.643 7.610 -0.734 1.00 48.78 O -ATOM 2387 CB ASP A 155 18.798 5.688 1.680 1.00 51.20 C -ATOM 2388 CG ASP A 155 19.997 5.727 2.650 1.00 55.61 C -ATOM 2389 OD1 ASP A 155 21.110 6.142 2.266 1.00 52.30 O -ATOM 2390 OD2 ASP A 155 19.771 5.330 3.812 1.00 66.69 O1- -ATOM 2391 H ASP A 155 20.153 4.432 -0.148 1.00 55.56 H -ATOM 2392 HA ASP A 155 17.953 6.299 -0.185 1.00 54.45 H -ATOM 2393 HB3 ASP A 155 18.477 4.645 1.659 1.00 51.20 H -ATOM 2394 HB2 ASP A 155 17.960 6.222 2.129 1.00 51.20 H -ATOM 2395 N ASN A 156 19.214 8.468 0.808 1.00 61.88 N -ATOM 2396 CA ASN A 156 19.735 9.811 1.059 1.00 65.04 C -ATOM 2397 C ASN A 156 21.277 9.945 1.061 1.00 62.39 C -ATOM 2398 O ASN A 156 21.788 10.845 0.394 1.00 63.22 O -ATOM 2399 CB ASN A 156 19.073 10.413 2.341 1.00 69.27 C -ATOM 2400 CG ASN A 156 18.263 9.439 3.225 1.00 60.00 C -ATOM 2401 OD1 ASN A 156 17.292 8.832 2.772 1.00 50.04 O -ATOM 2402 ND2 ASN A 156 18.662 9.277 4.484 1.00 48.57 N -ATOM 2403 H ASN A 156 18.414 8.241 1.384 1.00 61.88 H -ATOM 2404 HA ASN A 156 19.370 10.390 0.211 1.00 65.04 H -ATOM 2405 HB3 ASN A 156 18.355 11.167 2.018 1.00 69.27 H -ATOM 2406 HB2 ASN A 156 19.796 10.967 2.942 1.00 69.27 H -ATOM 2407 HD22 ASN A 156 18.171 8.642 5.095 1.00 48.57 H -ATOM 2408 HD21 ASN A 156 19.498 9.743 4.818 1.00 48.57 H -ATOM 2409 N GLU A 157 21.983 9.027 1.748 1.00 62.18 N -ATOM 2410 CA GLU A 157 23.451 8.973 1.833 1.00 56.09 C -ATOM 2411 C GLU A 157 24.074 7.752 1.140 1.00 58.31 C -ATOM 2412 O GLU A 157 25.197 7.390 1.487 1.00 56.78 O -ATOM 2413 CB GLU A 157 23.940 9.081 3.297 1.00 66.07 C -ATOM 2414 CG GLU A 157 23.892 10.508 3.870 1.00 70.35 C -ATOM 2415 CD GLU A 157 22.547 10.938 4.459 1.00 81.13 C -ATOM 2416 OE1 GLU A 157 21.725 10.058 4.803 1.00 78.70 O -ATOM 2417 OE2 GLU A 157 22.363 12.167 4.574 1.00 77.05 O1- -ATOM 2418 H GLU A 157 21.492 8.290 2.238 1.00 62.18 H -ATOM 2419 HA GLU A 157 23.878 9.816 1.290 1.00 56.09 H -ATOM 2420 HB3 GLU A 157 24.977 8.773 3.396 1.00 66.07 H -ATOM 2421 HB2 GLU A 157 23.400 8.369 3.920 1.00 66.07 H -ATOM 2422 HG3 GLU A 157 24.214 11.226 3.115 1.00 70.35 H -ATOM 2423 HG2 GLU A 157 24.621 10.583 4.678 1.00 70.35 H -ATOM 2424 N PHE A 158 23.399 7.170 0.139 1.00 50.03 N -ATOM 2425 CA PHE A 158 23.911 6.075 -0.692 1.00 58.62 C -ATOM 2426 C PHE A 158 24.096 4.744 0.054 1.00 51.70 C -ATOM 2427 O PHE A 158 24.951 3.951 -0.340 1.00 57.07 O -ATOM 2428 CB PHE A 158 25.186 6.491 -1.470 1.00 49.75 C -ATOM 2429 CG PHE A 158 24.946 7.536 -2.529 1.00 57.39 C -ATOM 2430 CD1 PHE A 158 24.561 7.133 -3.820 1.00 52.11 C -ATOM 2431 CE1 PHE A 158 24.269 8.085 -4.781 1.00 54.86 C -ATOM 2432 CZ PHE A 158 24.335 9.436 -4.468 1.00 63.83 C -ATOM 2433 CD2 PHE A 158 24.950 8.906 -2.204 1.00 59.11 C -ATOM 2434 CE2 PHE A 158 24.669 9.844 -3.184 1.00 58.25 C -ATOM 2435 H PHE A 158 22.470 7.500 -0.090 1.00 50.03 H -ATOM 2436 HA PHE A 158 23.130 5.874 -1.423 1.00 58.62 H -ATOM 2437 HB3 PHE A 158 25.628 5.635 -1.981 1.00 49.75 H -ATOM 2438 HB2 PHE A 158 25.964 6.855 -0.804 1.00 49.75 H -ATOM 2439 HD1 PHE A 158 24.505 6.083 -4.065 1.00 52.11 H -ATOM 2440 HE1 PHE A 158 23.993 7.775 -5.778 1.00 54.86 H -ATOM 2441 HZ PHE A 158 24.109 10.172 -5.225 1.00 63.83 H -ATOM 2442 HD2 PHE A 158 25.180 9.221 -1.198 1.00 59.11 H -ATOM 2443 HE2 PHE A 158 24.703 10.892 -2.941 1.00 58.25 H -ATOM 2444 N HIS A 159 23.293 4.509 1.105 1.00 51.85 N -ATOM 2445 CA HIS A 159 23.180 3.209 1.755 1.00 52.79 C -ATOM 2446 C HIS A 159 22.128 2.363 1.035 1.00 52.59 C -ATOM 2447 O HIS A 159 21.122 2.892 0.565 1.00 50.48 O -ATOM 2448 CB HIS A 159 22.839 3.329 3.248 1.00 45.43 C -ATOM 2449 CG HIS A 159 23.898 3.979 4.091 1.00 52.19 C -ATOM 2450 ND1 HIS A 159 25.028 3.302 4.497 1.00 48.97 N -ATOM 2451 CE1 HIS A 159 25.742 4.124 5.259 1.00 53.46 C -ATOM 2452 NE2 HIS A 159 25.187 5.322 5.382 1.00 53.68 N -ATOM 2453 CD2 HIS A 159 24.003 5.233 4.646 1.00 49.65 C -ATOM 2454 H HIS A 159 22.622 5.210 1.400 1.00 51.85 H -ATOM 2455 HA HIS A 159 24.144 2.716 1.680 1.00 52.79 H -ATOM 2456 HB3 HIS A 159 22.702 2.329 3.657 1.00 45.43 H -ATOM 2457 HB2 HIS A 159 21.895 3.834 3.407 1.00 45.43 H -ATOM 2458 HD1 HIS A 159 25.269 2.335 4.287 1.00 48.97 H -ATOM 2459 HE1 HIS A 159 26.678 3.847 5.721 1.00 53.46 H -ATOM 2460 HD2 HIS A 159 23.320 6.066 4.574 1.00 49.65 H -ATOM 2461 N VAL A 160 22.401 1.058 0.962 1.00 52.95 N -ATOM 2462 CA VAL A 160 21.629 0.095 0.194 1.00 46.70 C -ATOM 2463 C VAL A 160 20.333 -0.294 0.902 1.00 47.68 C -ATOM 2464 O VAL A 160 20.364 -0.626 2.084 1.00 48.79 O -ATOM 2465 CB VAL A 160 22.450 -1.190 -0.059 1.00 48.05 C -ATOM 2466 CG1 VAL A 160 21.629 -2.404 -0.546 1.00 48.57 C -ATOM 2467 CG2 VAL A 160 23.611 -0.891 -1.017 1.00 47.95 C -ATOM 2468 H VAL A 160 23.239 0.704 1.409 1.00 52.95 H -ATOM 2469 HA VAL A 160 21.412 0.548 -0.768 1.00 46.70 H -ATOM 2470 HB VAL A 160 22.896 -1.484 0.885 1.00 48.05 H -ATOM 2471 HG11 VAL A 160 22.275 -3.197 -0.914 1.00 48.57 H -ATOM 2472 HG12 VAL A 160 21.043 -2.842 0.262 1.00 48.57 H -ATOM 2473 HG13 VAL A 160 20.940 -2.128 -1.341 1.00 48.57 H -ATOM 2474 HG21 VAL A 160 24.253 -1.759 -1.126 1.00 47.95 H -ATOM 2475 HG22 VAL A 160 23.249 -0.614 -2.005 1.00 47.95 H -ATOM 2476 HG23 VAL A 160 24.238 -0.078 -0.652 1.00 47.95 H -ATOM 2477 N LYS A 161 19.236 -0.307 0.138 1.00 52.84 N -ATOM 2478 CA LYS A 161 17.952 -0.848 0.556 1.00 52.94 C -ATOM 2479 C LYS A 161 17.487 -1.771 -0.569 1.00 54.58 C -ATOM 2480 O LYS A 161 17.254 -1.314 -1.685 1.00 58.70 O -ATOM 2481 CB LYS A 161 16.965 0.294 0.849 1.00 57.56 C -ATOM 2482 CG LYS A 161 17.497 1.309 1.883 1.00 61.60 C -ATOM 2483 CD LYS A 161 16.729 1.380 3.192 1.00 65.39 C -ATOM 2484 CE LYS A 161 17.406 2.360 4.159 1.00 65.85 C -ATOM 2485 NZ LYS A 161 16.553 2.676 5.311 1.00 90.13 N1+ -ATOM 2486 H LYS A 161 19.296 0.002 -0.824 1.00 52.84 H -ATOM 2487 HA LYS A 161 18.057 -1.436 1.467 1.00 52.94 H -ATOM 2488 HB3 LYS A 161 16.017 -0.120 1.177 1.00 57.56 H -ATOM 2489 HB2 LYS A 161 16.747 0.832 -0.073 1.00 57.56 H -ATOM 2490 HG3 LYS A 161 17.534 2.295 1.427 1.00 61.60 H -ATOM 2491 HG2 LYS A 161 18.527 1.121 2.158 1.00 61.60 H -ATOM 2492 HD3 LYS A 161 16.644 0.388 3.638 1.00 65.39 H -ATOM 2493 HD2 LYS A 161 15.725 1.733 2.959 1.00 65.39 H -ATOM 2494 HE3 LYS A 161 17.629 3.299 3.651 1.00 65.85 H -ATOM 2495 HE2 LYS A 161 18.347 1.962 4.523 1.00 65.85 H -ATOM 2496 HZ1 LYS A 161 16.353 1.832 5.828 1.00 90.13 H -ATOM 2497 HZ2 LYS A 161 17.031 3.333 5.910 1.00 90.13 H -ATOM 2498 HZ3 LYS A 161 15.685 3.090 4.994 1.00 90.13 H -ATOM 2499 N ILE A 162 17.414 -3.070 -0.263 1.00 59.68 N -ATOM 2500 CA ILE A 162 17.032 -4.112 -1.208 1.00 60.79 C -ATOM 2501 C ILE A 162 15.499 -4.164 -1.331 1.00 59.56 C -ATOM 2502 O ILE A 162 14.809 -4.220 -0.312 1.00 67.09 O -ATOM 2503 CB ILE A 162 17.590 -5.487 -0.750 1.00 60.95 C -ATOM 2504 CG1 ILE A 162 19.135 -5.471 -0.802 1.00 65.00 C -ATOM 2505 CG2 ILE A 162 17.044 -6.687 -1.549 1.00 69.14 C -ATOM 2506 CD1 ILE A 162 19.796 -6.719 -0.217 1.00 80.46 C -ATOM 2507 H ILE A 162 17.665 -3.382 0.666 1.00 59.68 H -ATOM 2508 HA ILE A 162 17.460 -3.879 -2.185 1.00 60.79 H -ATOM 2509 HB ILE A 162 17.297 -5.630 0.289 1.00 60.95 H -ATOM 2510 HG13 ILE A 162 19.526 -4.604 -0.272 1.00 65.00 H -ATOM 2511 HG12 ILE A 162 19.456 -5.355 -1.835 1.00 65.00 H -ATOM 2512 HG21 ILE A 162 17.480 -7.616 -1.190 1.00 69.14 H -ATOM 2513 HG22 ILE A 162 15.965 -6.806 -1.449 1.00 69.14 H -ATOM 2514 HG23 ILE A 162 17.277 -6.591 -2.609 1.00 69.14 H -ATOM 2515 HD11 ILE A 162 20.741 -6.469 0.262 1.00 80.46 H -ATOM 2516 HD12 ILE A 162 19.164 -7.205 0.526 1.00 80.46 H -ATOM 2517 HD13 ILE A 162 20.001 -7.440 -1.006 1.00 80.46 H -ATOM 2518 N ALA A 163 15.019 -4.140 -2.581 1.00 60.87 N -ATOM 2519 CA ALA A 163 13.607 -4.171 -2.954 1.00 66.14 C -ATOM 2520 C ALA A 163 13.342 -5.325 -3.934 1.00 63.12 C -ATOM 2521 O ALA A 163 14.286 -5.900 -4.476 1.00 57.05 O -ATOM 2522 CB ALA A 163 13.269 -2.821 -3.607 1.00 64.24 C -ATOM 2523 H ALA A 163 15.666 -4.095 -3.357 1.00 60.87 H -ATOM 2524 HA ALA A 163 12.974 -4.317 -2.077 1.00 66.14 H -ATOM 2525 HB1 ALA A 163 12.213 -2.754 -3.869 1.00 64.24 H -ATOM 2526 HB2 ALA A 163 13.487 -2.000 -2.926 1.00 64.24 H -ATOM 2527 HB3 ALA A 163 13.847 -2.658 -4.517 1.00 64.24 H -ATOM 2528 N ASP A 164 12.049 -5.608 -4.167 1.00 76.14 N -ATOM 2529 CA ASP A 164 11.523 -6.482 -5.229 1.00 68.81 C -ATOM 2530 C ASP A 164 12.009 -7.938 -5.098 1.00 69.01 C -ATOM 2531 O ASP A 164 12.728 -8.397 -5.983 1.00 64.36 O -ATOM 2532 CB ASP A 164 11.784 -5.923 -6.659 1.00 75.42 C -ATOM 2533 CG ASP A 164 11.322 -4.485 -6.958 1.00 86.64 C -ATOM 2534 OD1 ASP A 164 10.444 -3.960 -6.239 1.00 74.65 O -ATOM 2535 OD2 ASP A 164 11.774 -3.968 -8.002 1.00 89.49 O1- -ATOM 2536 H ASP A 164 11.342 -5.088 -3.668 1.00 76.14 H -ATOM 2537 HA ASP A 164 10.442 -6.536 -5.121 1.00 68.81 H -ATOM 2538 HB3 ASP A 164 11.292 -6.567 -7.390 1.00 75.42 H -ATOM 2539 HB2 ASP A 164 12.853 -5.962 -6.874 1.00 75.42 H -ATOM 2540 N PHE A 165 11.646 -8.635 -4.005 1.00 72.15 N -ATOM 2541 CA PHE A 165 12.198 -9.963 -3.701 1.00 79.34 C -ATOM 2542 C PHE A 165 11.139 -11.004 -3.318 1.00 95.86 C -ATOM 2543 O PHE A 165 10.229 -10.692 -2.556 1.00111.55 O -ATOM 2544 CB PHE A 165 13.294 -9.814 -2.631 1.00 86.31 C -ATOM 2545 CG PHE A 165 12.942 -9.277 -1.260 1.00 76.42 C -ATOM 2546 CD1 PHE A 165 12.382 -10.113 -0.272 1.00 76.48 C -ATOM 2547 CE1 PHE A 165 12.061 -9.585 0.970 1.00 75.12 C -ATOM 2548 CZ PHE A 165 12.280 -8.241 1.238 1.00 79.20 C -ATOM 2549 CD2 PHE A 165 13.116 -7.906 -0.989 1.00 70.37 C -ATOM 2550 CE2 PHE A 165 12.793 -7.404 0.258 1.00 67.72 C -ATOM 2551 H PHE A 165 11.037 -8.222 -3.313 1.00 72.15 H -ATOM 2552 HA PHE A 165 12.691 -10.369 -4.586 1.00 79.34 H -ATOM 2553 HB3 PHE A 165 14.040 -9.142 -3.031 1.00 86.31 H -ATOM 2554 HB2 PHE A 165 13.788 -10.770 -2.483 1.00 86.31 H -ATOM 2555 HD1 PHE A 165 12.214 -11.161 -0.470 1.00 76.48 H -ATOM 2556 HE1 PHE A 165 11.640 -10.209 1.740 1.00 75.12 H -ATOM 2557 HZ PHE A 165 12.031 -7.836 2.204 1.00 79.20 H -ATOM 2558 HD2 PHE A 165 13.511 -7.244 -1.744 1.00 70.37 H -ATOM 2559 HE2 PHE A 165 12.920 -6.350 0.448 1.00 67.72 H -ATOM 2560 N GLY A 166 11.320 -12.244 -3.805 1.00119.72 N -ATOM 2561 CA GLY A 166 10.475 -13.393 -3.471 1.00109.92 C -ATOM 2562 C GLY A 166 9.364 -13.566 -4.516 1.00100.41 C -ATOM 2563 O GLY A 166 9.610 -13.410 -5.711 1.00 92.55 O -ATOM 2564 H GLY A 166 12.098 -12.425 -4.426 1.00119.72 H -ATOM 2565 HA3 GLY A 166 10.056 -13.299 -2.468 1.00109.92 H -ATOM 2566 HA2 GLY A 166 11.097 -14.289 -3.472 1.00109.92 H -ATOM 2567 N NMA A 166A 8.155 -13.933 -4.058 1.00 0.00 N -ATOM 2568 CA NMA A 166A 6.988 -14.148 -4.908 1.00 0.00 C -ATOM 2569 H NMA A 166A 8.026 -14.048 -3.064 1.00 0.00 H -ATOM 2570 1HA NMA A 166A 7.178 -13.965 -5.966 1.00 0.00 H -ATOM 2571 2HA NMA A 166A 6.640 -15.175 -4.805 1.00 0.00 H -ATOM 2572 3HA NMA A 166A 6.182 -13.484 -4.596 1.00 0.00 H -ATOM 2573 CH3 ACE A 188 13.326 -9.034 -16.196 1.00 0.00 C -ATOM 2574 C ACE A 188 14.838 -9.184 -16.133 1.00 0.00 C -ATOM 2575 O ACE A 188 15.389 -9.167 -15.038 1.00 0.00 O -ATOM 2576 1H ACE A 188 12.900 -8.957 -15.195 1.00 0.00 H -ATOM 2577 2H ACE A 188 13.055 -8.137 -16.752 1.00 0.00 H -ATOM 2578 3H ACE A 188 12.878 -9.896 -16.689 1.00 0.00 H -ATOM 2579 N THR A 189 15.484 -9.336 -17.302 1.00107.01 N -ATOM 2580 CA THR A 189 16.925 -9.540 -17.516 1.00103.54 C -ATOM 2581 C THR A 189 17.470 -10.847 -16.883 1.00 93.63 C -ATOM 2582 O THR A 189 17.031 -11.261 -15.812 1.00 95.35 O -ATOM 2583 CB THR A 189 17.801 -8.308 -17.112 1.00 89.56 C -ATOM 2584 OG1 THR A 189 19.112 -8.464 -17.612 1.00 81.14 O -ATOM 2585 CG2 THR A 189 17.969 -7.993 -15.612 1.00 88.49 C -ATOM 2586 H1 THR A 189 14.933 -9.341 -18.147 1.00107.01 H -ATOM 2587 HA THR A 189 17.019 -9.658 -18.596 1.00103.54 H -ATOM 2588 HB THR A 189 17.395 -7.422 -17.599 1.00 89.56 H -ATOM 2589 HG1 THR A 189 19.651 -7.737 -17.289 1.00 81.14 H -ATOM 2590 HG21 THR A 189 18.812 -7.321 -15.446 1.00 88.49 H -ATOM 2591 HG22 THR A 189 17.105 -7.463 -15.217 1.00 88.49 H -ATOM 2592 HG23 THR A 189 18.146 -8.880 -15.006 1.00 88.49 H -ATOM 2593 N ILE A 190 18.403 -11.499 -17.587 1.00 87.05 N -ATOM 2594 CA ILE A 190 18.890 -12.846 -17.272 1.00 81.62 C -ATOM 2595 C ILE A 190 20.403 -12.887 -16.983 1.00 72.84 C -ATOM 2596 O ILE A 190 20.944 -13.973 -16.773 1.00 67.90 O -ATOM 2597 CB ILE A 190 18.537 -13.833 -18.426 1.00 89.01 C -ATOM 2598 CG1 ILE A 190 18.955 -13.364 -19.843 1.00 72.98 C -ATOM 2599 CG2 ILE A 190 17.029 -14.146 -18.415 1.00 83.25 C -ATOM 2600 CD1 ILE A 190 20.463 -13.244 -20.096 1.00 74.94 C -ATOM 2601 H ILE A 190 18.738 -11.100 -18.451 1.00 87.05 H -ATOM 2602 HA ILE A 190 18.421 -13.217 -16.360 1.00 81.62 H -ATOM 2603 HB ILE A 190 19.035 -14.786 -18.244 1.00 89.01 H -ATOM 2604 HG13 ILE A 190 18.474 -12.417 -20.085 1.00 72.98 H -ATOM 2605 HG12 ILE A 190 18.562 -14.072 -20.574 1.00 72.98 H -ATOM 2606 HG21 ILE A 190 16.778 -14.897 -19.164 1.00 83.25 H -ATOM 2607 HG22 ILE A 190 16.713 -14.539 -17.451 1.00 83.25 H -ATOM 2608 HG23 ILE A 190 16.431 -13.259 -18.624 1.00 83.25 H -ATOM 2609 HD11 ILE A 190 20.675 -13.322 -21.161 1.00 74.94 H -ATOM 2610 HD12 ILE A 190 20.850 -12.282 -19.764 1.00 74.94 H -ATOM 2611 HD13 ILE A 190 21.019 -14.037 -19.597 1.00 74.94 H -ATOM 2612 N ILE A 191 21.062 -11.715 -16.973 1.00 72.53 N -ATOM 2613 CA ILE A 191 22.514 -11.581 -16.811 1.00 70.91 C -ATOM 2614 C ILE A 191 22.997 -11.953 -15.390 1.00 59.71 C -ATOM 2615 O ILE A 191 24.167 -12.292 -15.235 1.00 68.96 O -ATOM 2616 CB ILE A 191 23.011 -10.147 -17.186 1.00 82.85 C -ATOM 2617 CG1 ILE A 191 22.848 -9.072 -16.084 1.00 87.58 C -ATOM 2618 CG2 ILE A 191 22.394 -9.683 -18.522 1.00 75.77 C -ATOM 2619 CD1 ILE A 191 23.356 -7.679 -16.477 1.00 93.42 C -ATOM 2620 H ILE A 191 20.553 -10.858 -17.136 1.00 72.53 H -ATOM 2621 HA ILE A 191 22.984 -12.285 -17.500 1.00 70.91 H -ATOM 2622 HB ILE A 191 24.084 -10.239 -17.364 1.00 82.85 H -ATOM 2623 HG13 ILE A 191 23.368 -9.356 -15.171 1.00 87.58 H -ATOM 2624 HG12 ILE A 191 21.791 -8.998 -15.829 1.00 87.58 H -ATOM 2625 HG21 ILE A 191 22.873 -8.781 -18.902 1.00 75.77 H -ATOM 2626 HG22 ILE A 191 22.520 -10.448 -19.289 1.00 75.77 H -ATOM 2627 HG23 ILE A 191 21.330 -9.478 -18.436 1.00 75.77 H -ATOM 2628 HD11 ILE A 191 23.773 -7.155 -15.619 1.00 93.42 H -ATOM 2629 HD12 ILE A 191 24.147 -7.736 -17.224 1.00 93.42 H -ATOM 2630 HD13 ILE A 191 22.554 -7.064 -16.882 1.00 93.42 H -ATOM 2631 N TYR A 192 22.086 -11.901 -14.401 1.00 60.17 N -ATOM 2632 CA TYR A 192 22.321 -12.237 -12.993 1.00 68.46 C -ATOM 2633 C TYR A 192 21.793 -13.630 -12.627 1.00 74.29 C -ATOM 2634 O TYR A 192 21.868 -14.001 -11.460 1.00 61.17 O -ATOM 2635 CB TYR A 192 21.622 -11.199 -12.098 1.00 61.35 C -ATOM 2636 CG TYR A 192 21.976 -9.769 -12.418 1.00 58.62 C -ATOM 2637 CD1 TYR A 192 23.248 -9.262 -12.098 1.00 60.10 C -ATOM 2638 CE1 TYR A 192 23.569 -7.929 -12.408 1.00 61.85 C -ATOM 2639 CZ TYR A 192 22.609 -7.110 -13.037 1.00 61.95 C -ATOM 2640 OH TYR A 192 22.857 -5.812 -13.343 1.00 62.38 O -ATOM 2641 CE2 TYR A 192 21.352 -7.625 -13.373 1.00 61.11 C -ATOM 2642 CD2 TYR A 192 21.032 -8.953 -13.062 1.00 59.01 C -ATOM 2643 H TYR A 192 21.147 -11.606 -14.626 1.00 60.17 H -ATOM 2644 HA TYR A 192 23.390 -12.224 -12.776 1.00 68.46 H -ATOM 2645 HB3 TYR A 192 21.869 -11.372 -11.052 1.00 61.35 H -ATOM 2646 HB2 TYR A 192 20.538 -11.312 -12.169 1.00 61.35 H -ATOM 2647 HD1 TYR A 192 23.969 -9.885 -11.595 1.00 60.10 H -ATOM 2648 HE1 TYR A 192 24.537 -7.541 -12.132 1.00 61.85 H -ATOM 2649 HH TYR A 192 23.800 -5.597 -13.306 1.00 62.38 H -ATOM 2650 HE2 TYR A 192 20.628 -6.998 -13.870 1.00 61.11 H -ATOM 2651 HD2 TYR A 192 20.060 -9.342 -13.326 1.00 59.01 H -ATOM 2652 N MET A 193 21.238 -14.367 -13.597 1.00 62.85 N -ATOM 2653 CA MET A 193 20.642 -15.673 -13.367 1.00 70.76 C -ATOM 2654 C MET A 193 21.701 -16.768 -13.580 1.00 63.35 C -ATOM 2655 O MET A 193 22.372 -16.753 -14.614 1.00 73.90 O -ATOM 2656 CB MET A 193 19.471 -15.827 -14.341 1.00 75.35 C -ATOM 2657 CG MET A 193 18.540 -16.980 -13.957 1.00 89.36 C -ATOM 2658 SD MET A 193 17.097 -17.150 -15.029 1.00 96.65 S -ATOM 2659 CE MET A 193 16.265 -15.572 -14.705 1.00 96.88 C -ATOM 2660 H MET A 193 21.227 -14.028 -14.549 1.00 62.85 H -ATOM 2661 HA MET A 193 20.228 -15.673 -12.360 1.00 70.76 H -ATOM 2662 HB3 MET A 193 19.827 -15.964 -15.361 1.00 75.35 H -ATOM 2663 HB2 MET A 193 18.906 -14.896 -14.345 1.00 75.35 H -ATOM 2664 HG3 MET A 193 18.192 -16.857 -12.932 1.00 89.36 H -ATOM 2665 HG2 MET A 193 19.090 -17.918 -13.999 1.00 89.36 H -ATOM 2666 HE1 MET A 193 15.286 -15.567 -15.183 1.00 96.88 H -ATOM 2667 HE2 MET A 193 16.124 -15.428 -13.635 1.00 96.88 H -ATOM 2668 HE3 MET A 193 16.833 -14.731 -15.098 1.00 96.88 H -ATOM 2669 N PRO A 194 21.846 -17.699 -12.611 1.00 59.58 N -ATOM 2670 CA PRO A 194 22.760 -18.837 -12.774 1.00 62.73 C -ATOM 2671 C PRO A 194 22.203 -19.849 -13.797 1.00 64.99 C -ATOM 2672 O PRO A 194 20.981 -19.943 -13.932 1.00 58.10 O -ATOM 2673 CB PRO A 194 22.792 -19.431 -11.368 1.00 54.59 C -ATOM 2674 CG PRO A 194 21.412 -19.170 -10.805 1.00 58.74 C -ATOM 2675 CD PRO A 194 21.079 -17.799 -11.368 1.00 64.98 C -ATOM 2676 HA PRO A 194 23.748 -18.484 -13.067 1.00 62.73 H -ATOM 2677 HB3 PRO A 194 23.528 -18.929 -10.755 1.00 54.59 H -ATOM 2678 HB2 PRO A 194 23.063 -20.474 -11.367 1.00 54.59 H -ATOM 2679 HG3 PRO A 194 21.374 -19.215 -9.725 1.00 58.74 H -ATOM 2680 HG2 PRO A 194 20.713 -19.914 -11.186 1.00 58.74 H -ATOM 2681 HD2 PRO A 194 20.003 -17.714 -11.520 1.00 64.98 H -ATOM 2682 HD3 PRO A 194 21.405 -17.010 -10.689 1.00 64.98 H -ATOM 2683 N PRO A 195 23.092 -20.593 -14.491 1.00 71.83 N -ATOM 2684 CA PRO A 195 22.682 -21.472 -15.598 1.00 80.00 C -ATOM 2685 C PRO A 195 21.662 -22.560 -15.230 1.00 77.75 C -ATOM 2686 O PRO A 195 20.776 -22.822 -16.041 1.00 79.41 O -ATOM 2687 CB PRO A 195 23.994 -22.068 -16.128 1.00 78.08 C -ATOM 2688 CG PRO A 195 24.983 -21.909 -14.986 1.00 81.76 C -ATOM 2689 CD PRO A 195 24.539 -20.625 -14.299 1.00 75.59 C -ATOM 2690 HA PRO A 195 22.233 -20.851 -16.368 1.00 80.00 H -ATOM 2691 HB3 PRO A 195 24.328 -21.499 -16.991 1.00 78.08 H -ATOM 2692 HB2 PRO A 195 23.912 -23.107 -16.450 1.00 78.08 H -ATOM 2693 HG3 PRO A 195 26.020 -21.876 -15.316 1.00 81.76 H -ATOM 2694 HG2 PRO A 195 24.876 -22.745 -14.295 1.00 81.76 H -ATOM 2695 HD2 PRO A 195 24.831 -20.624 -13.250 1.00 75.59 H -ATOM 2696 HD3 PRO A 195 24.980 -19.750 -14.777 1.00 75.59 H -ATOM 2697 N GLU A 196 21.759 -23.122 -14.009 1.00 75.31 N -ATOM 2698 CA GLU A 196 20.844 -24.161 -13.526 1.00 84.93 C -ATOM 2699 C GLU A 196 19.374 -23.711 -13.416 1.00 89.39 C -ATOM 2700 O GLU A 196 18.505 -24.581 -13.403 1.00 98.11 O -ATOM 2701 CB GLU A 196 21.349 -24.787 -12.202 1.00 78.52 C -ATOM 2702 CG GLU A 196 21.030 -24.044 -10.870 1.00 88.63 C -ATOM 2703 CD GLU A 196 22.048 -23.010 -10.393 1.00 81.17 C -ATOM 2704 OE1 GLU A 196 23.120 -22.904 -11.025 1.00 74.30 O -ATOM 2705 OE2 GLU A 196 21.750 -22.356 -9.368 1.00 91.73 O1- -ATOM 2706 H GLU A 196 22.493 -22.844 -13.373 1.00 75.31 H -ATOM 2707 HA GLU A 196 20.870 -24.952 -14.278 1.00 84.93 H -ATOM 2708 HB3 GLU A 196 22.411 -25.018 -12.286 1.00 78.52 H -ATOM 2709 HB2 GLU A 196 20.886 -25.772 -12.126 1.00 78.52 H -ATOM 2710 HG3 GLU A 196 20.992 -24.799 -10.084 1.00 88.63 H -ATOM 2711 HG2 GLU A 196 20.038 -23.596 -10.867 1.00 88.63 H -ATOM 2712 N ASN A 197 19.117 -22.393 -13.328 1.00 92.24 N -ATOM 2713 CA ASN A 197 17.774 -21.830 -13.175 1.00102.30 C -ATOM 2714 C ASN A 197 17.044 -21.599 -14.513 1.00 99.65 C -ATOM 2715 O ASN A 197 15.840 -21.346 -14.476 1.00 93.75 O -ATOM 2716 CB ASN A 197 17.856 -20.526 -12.346 1.00100.41 C -ATOM 2717 CG ASN A 197 16.489 -20.041 -11.843 1.00103.28 C -ATOM 2718 OD1 ASN A 197 15.745 -20.797 -11.224 1.00110.42 O -ATOM 2719 ND2 ASN A 197 16.144 -18.785 -12.124 1.00 96.88 N -ATOM 2720 H ASN A 197 19.881 -21.731 -13.354 1.00 92.24 H -ATOM 2721 HA ASN A 197 17.146 -22.539 -12.631 1.00102.30 H -ATOM 2722 HB3 ASN A 197 18.360 -19.745 -12.911 1.00100.41 H -ATOM 2723 HB2 ASN A 197 18.465 -20.702 -11.460 1.00100.41 H -ATOM 2724 HD22 ASN A 197 15.252 -18.428 -11.812 1.00 96.88 H -ATOM 2725 HD21 ASN A 197 16.763 -18.183 -12.644 1.00 96.88 H -ATOM 2726 N TYR A 198 17.735 -21.702 -15.664 1.00 90.10 N -ATOM 2727 CA TYR A 198 17.154 -21.472 -16.997 1.00100.86 C -ATOM 2728 C TYR A 198 15.921 -22.329 -17.332 1.00129.99 C -ATOM 2729 O TYR A 198 15.108 -21.892 -18.145 1.00119.00 O -ATOM 2730 CB TYR A 198 18.236 -21.656 -18.085 1.00 84.98 C -ATOM 2731 CG TYR A 198 19.376 -20.650 -18.109 1.00 80.28 C -ATOM 2732 CD1 TYR A 198 19.254 -19.378 -17.504 1.00 75.36 C -ATOM 2733 CE1 TYR A 198 20.299 -18.447 -17.584 1.00 69.13 C -ATOM 2734 CZ TYR A 198 21.483 -18.782 -18.254 1.00 74.11 C -ATOM 2735 OH TYR A 198 22.485 -17.865 -18.317 1.00 79.13 O -ATOM 2736 CE2 TYR A 198 21.627 -20.052 -18.841 1.00 83.70 C -ATOM 2737 CD2 TYR A 198 20.570 -20.979 -18.783 1.00 81.04 C -ATOM 2738 H TYR A 198 18.719 -21.931 -15.638 1.00 90.10 H -ATOM 2739 HA TYR A 198 16.783 -20.448 -17.018 1.00100.86 H -ATOM 2740 HB3 TYR A 198 17.773 -21.600 -19.070 1.00 84.98 H -ATOM 2741 HB2 TYR A 198 18.657 -22.659 -18.011 1.00 84.98 H -ATOM 2742 HD1 TYR A 198 18.359 -19.076 -16.987 1.00 75.36 H -ATOM 2743 HE1 TYR A 198 20.187 -17.475 -17.129 1.00 69.13 H -ATOM 2744 HH TYR A 198 22.291 -17.062 -17.829 1.00 79.13 H -ATOM 2745 HE2 TYR A 198 22.558 -20.328 -19.305 1.00 83.70 H -ATOM 2746 HD2 TYR A 198 20.685 -21.951 -19.240 1.00 81.04 H -ATOM 2747 N GLU A 199 15.797 -23.502 -16.691 1.00151.56 N -ATOM 2748 CA GLU A 199 14.775 -24.506 -16.969 1.00160.00 C -ATOM 2749 C GLU A 199 14.119 -24.942 -15.641 1.00171.36 C -ATOM 2750 O GLU A 199 14.501 -25.982 -15.106 1.00167.96 O -ATOM 2751 CB GLU A 199 15.430 -25.695 -17.722 1.00153.10 C -ATOM 2752 CG GLU A 199 16.511 -25.294 -18.752 1.00150.15 C -ATOM 2753 CD GLU A 199 17.141 -26.445 -19.540 1.00140.29 C -ATOM 2754 OE1 GLU A 199 16.670 -27.598 -19.420 1.00133.23 O -ATOM 2755 OE2 GLU A 199 18.107 -26.140 -20.272 1.00127.31 O1- -ATOM 2756 H GLU A 199 16.497 -23.766 -16.013 1.00151.56 H -ATOM 2757 HA GLU A 199 14.000 -24.095 -17.618 1.00160.00 H -ATOM 2758 HB3 GLU A 199 14.637 -26.249 -18.227 1.00153.10 H -ATOM 2759 HB2 GLU A 199 15.892 -26.399 -17.031 1.00153.10 H -ATOM 2760 HG3 GLU A 199 17.335 -24.783 -18.253 1.00150.15 H -ATOM 2761 HG2 GLU A 199 16.087 -24.586 -19.465 1.00150.15 H -ATOM 2762 N PRO A 200 13.161 -24.150 -15.099 1.00181.60 N -ATOM 2763 CA PRO A 200 12.470 -24.499 -13.840 1.00175.87 C -ATOM 2764 C PRO A 200 11.741 -25.858 -13.846 1.00165.00 C -ATOM 2765 O PRO A 200 11.909 -26.618 -12.895 1.00144.57 O -ATOM 2766 CB PRO A 200 11.490 -23.336 -13.604 1.00167.11 C -ATOM 2767 CG PRO A 200 12.057 -22.178 -14.404 1.00172.37 C -ATOM 2768 CD PRO A 200 12.697 -22.858 -15.605 1.00177.06 C -ATOM 2769 HA PRO A 200 13.222 -24.496 -13.049 1.00175.87 H -ATOM 2770 HB3 PRO A 200 11.381 -23.089 -12.548 1.00167.11 H -ATOM 2771 HB2 PRO A 200 10.496 -23.575 -13.984 1.00167.11 H -ATOM 2772 HG3 PRO A 200 12.833 -21.683 -13.818 1.00172.37 H -ATOM 2773 HG2 PRO A 200 11.312 -21.430 -14.674 1.00172.37 H -ATOM 2774 HD2 PRO A 200 11.962 -23.033 -16.391 1.00177.06 H -ATOM 2775 HD3 PRO A 200 13.487 -22.229 -16.006 1.00177.06 H -ATOM 2776 N NMA A 200A 10.977 -26.143 -14.913 1.00 0.00 N -ATOM 2777 CA NMA A 200A 10.225 -27.383 -15.066 1.00 0.00 C -ATOM 2778 H NMA A 200A 10.905 -25.468 -15.658 1.00 0.00 H -ATOM 2779 1HA NMA A 200A 10.379 -28.090 -14.251 1.00 0.00 H -ATOM 2780 2HA NMA A 200A 9.160 -27.161 -15.121 1.00 0.00 H -ATOM 2781 3HA NMA A 200A 10.516 -27.873 -15.994 1.00 0.00 H -ATOM 2782 CH3 ACE A 206 15.011 -22.148 -6.385 1.00 0.00 C -ATOM 2783 C ACE A 206 16.512 -22.087 -6.141 1.00 0.00 C -ATOM 2784 O ACE A 206 17.179 -21.187 -6.646 1.00 0.00 O -ATOM 2785 1H ACE A 206 14.694 -21.360 -7.068 1.00 0.00 H -ATOM 2786 2H ACE A 206 14.742 -23.104 -6.833 1.00 0.00 H -ATOM 2787 3H ACE A 206 14.461 -22.044 -5.451 1.00 0.00 H -ATOM 2788 N SER A 207 17.031 -23.057 -5.372 1.00 94.33 N -ATOM 2789 CA SER A 207 18.436 -23.196 -4.982 1.00 98.26 C -ATOM 2790 C SER A 207 18.857 -22.070 -4.028 1.00103.12 C -ATOM 2791 O SER A 207 18.840 -20.901 -4.407 1.00 94.88 O -ATOM 2792 CB SER A 207 19.361 -23.281 -6.227 1.00102.56 C -ATOM 2793 OG SER A 207 20.692 -23.610 -5.882 1.00 96.76 O -ATOM 2794 H1 SER A 207 16.409 -23.761 -5.000 1.00 94.33 H -ATOM 2795 HA SER A 207 18.502 -24.146 -4.451 1.00 98.26 H -ATOM 2796 HB3 SER A 207 19.397 -22.342 -6.778 1.00102.56 H -ATOM 2797 HB2 SER A 207 18.993 -24.039 -6.919 1.00102.56 H -ATOM 2798 HG SER A 207 21.209 -23.640 -6.691 1.00 96.76 H -ATOM 2799 N ILE A 208 19.307 -22.448 -2.824 1.00 94.08 N -ATOM 2800 CA ILE A 208 19.943 -21.543 -1.862 1.00 90.84 C -ATOM 2801 C ILE A 208 21.154 -20.771 -2.434 1.00 70.76 C -ATOM 2802 O ILE A 208 21.482 -19.735 -1.869 1.00 72.00 O -ATOM 2803 CB ILE A 208 20.400 -22.305 -0.584 1.00103.70 C -ATOM 2804 CG1 ILE A 208 21.419 -23.436 -0.880 1.00117.84 C -ATOM 2805 CG2 ILE A 208 19.176 -22.807 0.204 1.00111.75 C -ATOM 2806 CD1 ILE A 208 21.770 -24.327 0.315 1.00118.48 C -ATOM 2807 H ILE A 208 19.301 -23.425 -2.574 1.00 94.08 H -ATOM 2808 HA ILE A 208 19.198 -20.798 -1.578 1.00 90.84 H -ATOM 2809 HB ILE A 208 20.903 -21.589 0.069 1.00103.70 H -ATOM 2810 HG13 ILE A 208 22.343 -22.993 -1.239 1.00117.84 H -ATOM 2811 HG12 ILE A 208 21.051 -24.077 -1.680 1.00117.84 H -ATOM 2812 HG21 ILE A 208 19.456 -23.195 1.182 1.00111.75 H -ATOM 2813 HG22 ILE A 208 18.464 -22.001 0.378 1.00111.75 H -ATOM 2814 HG23 ILE A 208 18.653 -23.600 -0.331 1.00111.75 H -ATOM 2815 HD11 ILE A 208 22.694 -24.876 0.129 1.00118.48 H -ATOM 2816 HD12 ILE A 208 21.914 -23.738 1.221 1.00118.48 H -ATOM 2817 HD13 ILE A 208 20.986 -25.060 0.507 1.00118.48 H -ATOM 2818 N LYS A 209 21.744 -21.258 -3.542 1.00 64.29 N -ATOM 2819 CA LYS A 209 22.923 -20.725 -4.221 1.00 63.10 C -ATOM 2820 C LYS A 209 22.623 -19.846 -5.447 1.00 63.24 C -ATOM 2821 O LYS A 209 23.574 -19.464 -6.132 1.00 64.87 O -ATOM 2822 CB LYS A 209 23.813 -21.912 -4.630 1.00 70.54 C -ATOM 2823 CG LYS A 209 24.264 -22.803 -3.471 1.00 69.75 C -ATOM 2824 CD LYS A 209 24.954 -22.019 -2.336 1.00 74.77 C -ATOM 2825 CE LYS A 209 25.599 -22.912 -1.271 1.00 70.80 C -ATOM 2826 NZ LYS A 209 26.720 -23.698 -1.813 1.00 79.71 N1+ -ATOM 2827 H LYS A 209 21.362 -22.099 -3.953 1.00 64.29 H -ATOM 2828 HA LYS A 209 23.482 -20.093 -3.535 1.00 63.10 H -ATOM 2829 HB3 LYS A 209 24.710 -21.546 -5.113 1.00 70.54 H -ATOM 2830 HB2 LYS A 209 23.294 -22.523 -5.368 1.00 70.54 H -ATOM 2831 HG3 LYS A 209 24.924 -23.565 -3.874 1.00 69.75 H -ATOM 2832 HG2 LYS A 209 23.413 -23.361 -3.089 1.00 69.75 H -ATOM 2833 HD3 LYS A 209 24.221 -21.389 -1.832 1.00 74.77 H -ATOM 2834 HD2 LYS A 209 25.697 -21.336 -2.751 1.00 74.77 H -ATOM 2835 HE3 LYS A 209 24.857 -23.590 -0.850 1.00 70.80 H -ATOM 2836 HE2 LYS A 209 25.975 -22.299 -0.452 1.00 70.80 H -ATOM 2837 HZ1 LYS A 209 27.454 -23.070 -2.117 1.00 79.71 H -ATOM 2838 HZ2 LYS A 209 27.086 -24.311 -1.100 1.00 79.71 H -ATOM 2839 HZ3 LYS A 209 26.406 -24.247 -2.600 1.00 79.71 H -ATOM 2840 N HIS A 210 21.352 -19.507 -5.718 1.00 58.42 N -ATOM 2841 CA HIS A 210 21.004 -18.559 -6.779 1.00 60.13 C -ATOM 2842 C HIS A 210 21.529 -17.152 -6.473 1.00 58.00 C -ATOM 2843 O HIS A 210 22.194 -16.561 -7.320 1.00 51.03 O -ATOM 2844 CB HIS A 210 19.480 -18.566 -7.010 1.00 61.38 C -ATOM 2845 CG HIS A 210 18.898 -17.712 -8.121 1.00 72.62 C -ATOM 2846 ND1 HIS A 210 19.434 -16.522 -8.592 1.00 80.16 N -ATOM 2847 CE1 HIS A 210 18.629 -16.069 -9.554 1.00 77.30 C -ATOM 2848 NE2 HIS A 210 17.592 -16.866 -9.776 1.00 78.45 N -ATOM 2849 CD2 HIS A 210 17.759 -17.910 -8.868 1.00 79.40 C -ATOM 2850 H HIS A 210 20.594 -19.846 -5.139 1.00 58.42 H -ATOM 2851 HA HIS A 210 21.500 -18.904 -7.681 1.00 60.13 H -ATOM 2852 HB3 HIS A 210 18.971 -18.298 -6.085 1.00 61.38 H -ATOM 2853 HB2 HIS A 210 19.177 -19.591 -7.224 1.00 61.38 H -ATOM 2854 HD1 HIS A 210 20.280 -16.074 -8.267 1.00 80.16 H -ATOM 2855 HE1 HIS A 210 18.807 -15.153 -10.098 1.00 77.30 H -ATOM 2856 HD2 HIS A 210 17.046 -18.720 -8.815 1.00 79.40 H -ATOM 2857 N ASP A 211 21.198 -16.640 -5.281 1.00 57.30 N -ATOM 2858 CA ASP A 211 21.457 -15.257 -4.880 1.00 53.48 C -ATOM 2859 C ASP A 211 22.935 -14.874 -4.876 1.00 55.83 C -ATOM 2860 O ASP A 211 23.251 -13.764 -5.299 1.00 56.02 O -ATOM 2861 CB ASP A 211 20.757 -14.891 -3.552 1.00 51.91 C -ATOM 2862 CG ASP A 211 19.228 -14.990 -3.620 1.00 49.06 C -ATOM 2863 OD1 ASP A 211 18.678 -14.815 -4.723 1.00 54.65 O -ATOM 2864 OD2 ASP A 211 18.604 -15.143 -2.554 1.00 52.71 O1- -ATOM 2865 H ASP A 211 20.651 -17.195 -4.636 1.00 57.30 H -ATOM 2866 HA ASP A 211 21.036 -14.631 -5.669 1.00 53.48 H -ATOM 2867 HB3 ASP A 211 21.013 -13.872 -3.262 1.00 51.91 H -ATOM 2868 HB2 ASP A 211 21.113 -15.553 -2.764 1.00 51.91 H -ATOM 2869 N ILE A 212 23.820 -15.799 -4.478 1.00 48.62 N -ATOM 2870 CA ILE A 212 25.262 -15.582 -4.514 1.00 51.79 C -ATOM 2871 C ILE A 212 25.829 -15.535 -5.949 1.00 52.29 C -ATOM 2872 O ILE A 212 26.825 -14.841 -6.156 1.00 54.89 O -ATOM 2873 CB ILE A 212 26.043 -16.617 -3.662 1.00 52.34 C -ATOM 2874 CG1 ILE A 212 27.521 -16.230 -3.436 1.00 54.60 C -ATOM 2875 CG2 ILE A 212 25.949 -18.045 -4.218 1.00 60.01 C -ATOM 2876 CD1 ILE A 212 27.710 -14.956 -2.601 1.00 58.48 C -ATOM 2877 H ILE A 212 23.498 -16.687 -4.112 1.00 48.62 H -ATOM 2878 HA ILE A 212 25.430 -14.606 -4.069 1.00 51.79 H -ATOM 2879 HB ILE A 212 25.579 -16.636 -2.676 1.00 52.34 H -ATOM 2880 HG13 ILE A 212 28.058 -16.136 -4.378 1.00 54.60 H -ATOM 2881 HG12 ILE A 212 28.023 -17.043 -2.927 1.00 54.60 H -ATOM 2882 HG21 ILE A 212 26.385 -18.762 -3.523 1.00 60.01 H -ATOM 2883 HG22 ILE A 212 24.914 -18.336 -4.359 1.00 60.01 H -ATOM 2884 HG23 ILE A 212 26.461 -18.145 -5.172 1.00 60.01 H -ATOM 2885 HD11 ILE A 212 28.751 -14.841 -2.298 1.00 58.48 H -ATOM 2886 HD12 ILE A 212 27.436 -14.066 -3.163 1.00 58.48 H -ATOM 2887 HD13 ILE A 212 27.104 -14.981 -1.695 1.00 58.48 H -ATOM 2888 N TYR A 213 25.167 -16.198 -6.920 1.00 63.68 N -ATOM 2889 CA TYR A 213 25.504 -16.059 -8.338 1.00 55.13 C -ATOM 2890 C TYR A 213 25.251 -14.630 -8.822 1.00 46.95 C -ATOM 2891 O TYR A 213 26.151 -14.033 -9.411 1.00 54.15 O -ATOM 2892 CB TYR A 213 24.781 -17.091 -9.228 1.00 58.45 C -ATOM 2893 CG TYR A 213 25.192 -17.003 -10.689 1.00 60.59 C -ATOM 2894 CD1 TYR A 213 24.636 -16.020 -11.532 1.00 59.65 C -ATOM 2895 CE1 TYR A 213 25.102 -15.854 -12.846 1.00 60.50 C -ATOM 2896 CZ TYR A 213 26.100 -16.709 -13.342 1.00 61.10 C -ATOM 2897 OH TYR A 213 26.565 -16.547 -14.611 1.00 65.17 O -ATOM 2898 CE2 TYR A 213 26.606 -17.736 -12.525 1.00 65.09 C -ATOM 2899 CD2 TYR A 213 26.159 -17.883 -11.202 1.00 61.47 C -ATOM 2900 H TYR A 213 24.340 -16.734 -6.698 1.00 63.68 H -ATOM 2901 HA TYR A 213 26.572 -16.241 -8.446 1.00 55.13 H -ATOM 2902 HB3 TYR A 213 23.702 -16.965 -9.188 1.00 58.45 H -ATOM 2903 HB2 TYR A 213 24.986 -18.096 -8.861 1.00 58.45 H -ATOM 2904 HD1 TYR A 213 23.877 -15.359 -11.152 1.00 59.65 H -ATOM 2905 HE1 TYR A 213 24.688 -15.078 -13.472 1.00 60.50 H -ATOM 2906 HH TYR A 213 27.255 -17.173 -14.840 1.00 65.17 H -ATOM 2907 HE2 TYR A 213 27.348 -18.413 -12.905 1.00 65.09 H -ATOM 2908 HD2 TYR A 213 26.572 -18.661 -10.580 1.00 61.47 H -ATOM 2909 N SER A 214 24.035 -14.123 -8.550 1.00 51.77 N -ATOM 2910 CA SER A 214 23.603 -12.766 -8.876 1.00 54.48 C -ATOM 2911 C SER A 214 24.534 -11.723 -8.251 1.00 54.26 C -ATOM 2912 O SER A 214 24.957 -10.803 -8.946 1.00 58.38 O -ATOM 2913 CB SER A 214 22.169 -12.537 -8.371 1.00 59.50 C -ATOM 2914 OG SER A 214 21.284 -13.526 -8.842 1.00 52.57 O -ATOM 2915 H SER A 214 23.354 -14.697 -8.070 1.00 51.77 H -ATOM 2916 HA SER A 214 23.635 -12.655 -9.960 1.00 54.48 H -ATOM 2917 HB3 SER A 214 21.812 -11.565 -8.706 1.00 59.50 H -ATOM 2918 HB2 SER A 214 22.124 -12.536 -7.283 1.00 59.50 H -ATOM 2919 HG SER A 214 21.346 -13.557 -9.804 1.00 52.57 H -ATOM 2920 N TYR A 215 24.879 -11.940 -6.972 1.00 51.05 N -ATOM 2921 CA TYR A 215 25.810 -11.130 -6.203 1.00 53.74 C -ATOM 2922 C TYR A 215 27.216 -11.057 -6.813 1.00 53.39 C -ATOM 2923 O TYR A 215 27.783 -9.970 -6.832 1.00 59.22 O -ATOM 2924 CB TYR A 215 25.870 -11.644 -4.759 1.00 50.56 C -ATOM 2925 CG TYR A 215 26.750 -10.805 -3.860 1.00 45.45 C -ATOM 2926 CD1 TYR A 215 26.270 -9.567 -3.399 1.00 56.87 C -ATOM 2927 CE1 TYR A 215 27.090 -8.746 -2.609 1.00 50.98 C -ATOM 2928 CZ TYR A 215 28.397 -9.159 -2.296 1.00 50.36 C -ATOM 2929 OH TYR A 215 29.204 -8.366 -1.546 1.00 47.37 O -ATOM 2930 CE2 TYR A 215 28.883 -10.390 -2.764 1.00 51.74 C -ATOM 2931 CD2 TYR A 215 28.058 -11.219 -3.541 1.00 49.05 C -ATOM 2932 H TYR A 215 24.480 -12.732 -6.485 1.00 51.05 H -ATOM 2933 HA TYR A 215 25.402 -10.118 -6.187 1.00 53.74 H -ATOM 2934 HB3 TYR A 215 26.231 -12.669 -4.743 1.00 50.56 H -ATOM 2935 HB2 TYR A 215 24.867 -11.662 -4.332 1.00 50.56 H -ATOM 2936 HD1 TYR A 215 25.279 -9.246 -3.671 1.00 56.87 H -ATOM 2937 HE1 TYR A 215 26.724 -7.797 -2.259 1.00 50.98 H -ATOM 2938 HH TYR A 215 28.750 -7.587 -1.208 1.00 47.37 H -ATOM 2939 HE2 TYR A 215 29.894 -10.694 -2.543 1.00 51.74 H -ATOM 2940 HD2 TYR A 215 28.446 -12.153 -3.919 1.00 49.05 H -ATOM 2941 N ALA A 216 27.753 -12.187 -7.301 1.00 57.04 N -ATOM 2942 CA ALA A 216 29.064 -12.228 -7.948 1.00 56.89 C -ATOM 2943 C ALA A 216 29.119 -11.423 -9.250 1.00 59.21 C -ATOM 2944 O ALA A 216 30.112 -10.733 -9.476 1.00 52.62 O -ATOM 2945 CB ALA A 216 29.480 -13.675 -8.188 1.00 59.75 C -ATOM 2946 H ALA A 216 27.245 -13.060 -7.242 1.00 57.04 H -ATOM 2947 HA ALA A 216 29.790 -11.786 -7.264 1.00 56.89 H -ATOM 2948 HB1 ALA A 216 30.351 -13.738 -8.838 1.00 59.75 H -ATOM 2949 HB2 ALA A 216 29.738 -14.126 -7.239 1.00 59.75 H -ATOM 2950 HB3 ALA A 216 28.684 -14.266 -8.641 1.00 59.75 H -ATOM 2951 N VAL A 217 28.040 -11.477 -10.050 1.00 60.37 N -ATOM 2952 CA VAL A 217 27.893 -10.663 -11.257 1.00 56.99 C -ATOM 2953 C VAL A 217 27.728 -9.170 -10.921 1.00 57.82 C -ATOM 2954 O VAL A 217 28.374 -8.351 -11.571 1.00 56.16 O -ATOM 2955 CB VAL A 217 26.700 -11.117 -12.142 1.00 59.69 C -ATOM 2956 CG1 VAL A 217 26.417 -10.182 -13.339 1.00 55.70 C -ATOM 2957 CG2 VAL A 217 26.905 -12.550 -12.661 1.00 64.53 C -ATOM 2958 H VAL A 217 27.259 -12.068 -9.801 1.00 60.37 H -ATOM 2959 HA VAL A 217 28.807 -10.773 -11.844 1.00 56.99 H -ATOM 2960 HB VAL A 217 25.805 -11.140 -11.520 1.00 59.69 H -ATOM 2961 HG11 VAL A 217 25.619 -10.576 -13.965 1.00 55.70 H -ATOM 2962 HG12 VAL A 217 26.098 -9.186 -13.037 1.00 55.70 H -ATOM 2963 HG13 VAL A 217 27.300 -10.069 -13.968 1.00 55.70 H -ATOM 2964 HG21 VAL A 217 26.045 -12.884 -13.240 1.00 64.53 H -ATOM 2965 HG22 VAL A 217 27.782 -12.616 -13.304 1.00 64.53 H -ATOM 2966 HG23 VAL A 217 27.037 -13.262 -11.848 1.00 64.53 H -ATOM 2967 N ILE A 218 26.922 -8.843 -9.893 1.00 52.32 N -ATOM 2968 CA ILE A 218 26.789 -7.481 -9.372 1.00 53.47 C -ATOM 2969 C ILE A 218 28.141 -6.930 -8.877 1.00 54.35 C -ATOM 2970 O ILE A 218 28.450 -5.784 -9.177 1.00 50.67 O -ATOM 2971 CB ILE A 218 25.711 -7.361 -8.251 1.00 55.30 C -ATOM 2972 CG1 ILE A 218 24.293 -7.583 -8.825 1.00 55.59 C -ATOM 2973 CG2 ILE A 218 25.746 -6.028 -7.468 1.00 54.73 C -ATOM 2974 CD1 ILE A 218 23.218 -7.881 -7.769 1.00 58.50 C -ATOM 2975 H ILE A 218 26.400 -9.564 -9.412 1.00 52.32 H -ATOM 2976 HA ILE A 218 26.469 -6.853 -10.206 1.00 53.47 H -ATOM 2977 HB ILE A 218 25.896 -8.160 -7.534 1.00 55.30 H -ATOM 2978 HG13 ILE A 218 24.300 -8.401 -9.541 1.00 55.59 H -ATOM 2979 HG12 ILE A 218 23.994 -6.707 -9.399 1.00 55.59 H -ATOM 2980 HG21 ILE A 218 24.889 -5.936 -6.804 1.00 54.73 H -ATOM 2981 HG22 ILE A 218 26.634 -5.939 -6.842 1.00 54.73 H -ATOM 2982 HG23 ILE A 218 25.730 -5.175 -8.144 1.00 54.73 H -ATOM 2983 HD11 ILE A 218 22.496 -8.601 -8.153 1.00 58.50 H -ATOM 2984 HD12 ILE A 218 23.642 -8.301 -6.858 1.00 58.50 H -ATOM 2985 HD13 ILE A 218 22.669 -6.979 -7.499 1.00 58.50 H -ATOM 2986 N THR A 219 28.945 -7.768 -8.203 1.00 52.97 N -ATOM 2987 CA THR A 219 30.286 -7.427 -7.727 1.00 51.66 C -ATOM 2988 C THR A 219 31.252 -7.106 -8.874 1.00 53.31 C -ATOM 2989 O THR A 219 31.922 -6.075 -8.810 1.00 61.33 O -ATOM 2990 CB THR A 219 30.890 -8.536 -6.834 1.00 47.01 C -ATOM 2991 OG1 THR A 219 30.042 -8.726 -5.721 1.00 48.44 O -ATOM 2992 CG2 THR A 219 32.302 -8.257 -6.293 1.00 45.90 C -ATOM 2993 H THR A 219 28.621 -8.704 -7.997 1.00 52.97 H -ATOM 2994 HA THR A 219 30.202 -6.525 -7.132 1.00 51.66 H -ATOM 2995 HB THR A 219 30.911 -9.478 -7.378 1.00 47.01 H -ATOM 2996 HG1 THR A 219 29.202 -9.083 -6.028 1.00 48.44 H -ATOM 2997 HG21 THR A 219 32.634 -9.066 -5.643 1.00 45.90 H -ATOM 2998 HG22 THR A 219 33.039 -8.167 -7.088 1.00 45.90 H -ATOM 2999 HG23 THR A 219 32.330 -7.337 -5.711 1.00 45.90 H -ATOM 3000 N TRP A 220 31.230 -7.937 -9.931 1.00 60.98 N -ATOM 3001 CA TRP A 220 31.937 -7.679 -11.181 1.00 62.16 C -ATOM 3002 C TRP A 220 31.529 -6.338 -11.809 1.00 60.35 C -ATOM 3003 O TRP A 220 32.406 -5.549 -12.148 1.00 57.28 O -ATOM 3004 CB TRP A 220 31.750 -8.858 -12.156 1.00 61.75 C -ATOM 3005 CG TRP A 220 32.489 -8.707 -13.450 1.00 64.78 C -ATOM 3006 CD1 TRP A 220 33.742 -9.150 -13.687 1.00 64.00 C -ATOM 3007 NE1 TRP A 220 34.143 -8.751 -14.942 1.00 68.71 N -ATOM 3008 CE2 TRP A 220 33.170 -8.013 -15.577 1.00 74.12 C -ATOM 3009 CD2 TRP A 220 32.091 -7.971 -14.644 1.00 62.93 C -ATOM 3010 CE3 TRP A 220 30.933 -7.261 -15.032 1.00 61.68 C -ATOM 3011 CZ3 TRP A 220 30.870 -6.607 -16.273 1.00 73.27 C -ATOM 3012 CH2 TRP A 220 31.942 -6.682 -17.181 1.00 64.48 C -ATOM 3013 CZ2 TRP A 220 33.103 -7.391 -16.833 1.00 69.95 C -ATOM 3014 H TRP A 220 30.644 -8.761 -9.909 1.00 60.98 H -ATOM 3015 HA TRP A 220 32.999 -7.605 -10.943 1.00 62.16 H -ATOM 3016 HB3 TRP A 220 30.698 -9.004 -12.391 1.00 61.75 H -ATOM 3017 HB2 TRP A 220 32.081 -9.783 -11.682 1.00 61.75 H -ATOM 3018 HD1 TRP A 220 34.331 -9.721 -12.985 1.00 64.00 H -ATOM 3019 HE1 TRP A 220 35.043 -8.989 -15.338 1.00 68.71 H -ATOM 3020 HE3 TRP A 220 30.089 -7.210 -14.363 1.00 61.68 H -ATOM 3021 HZ3 TRP A 220 29.988 -6.047 -16.528 1.00 73.27 H -ATOM 3022 HH2 TRP A 220 31.872 -6.191 -18.140 1.00 64.48 H -ATOM 3023 HZ2 TRP A 220 33.934 -7.452 -17.519 1.00 69.95 H -ATOM 3024 N GLU A 221 30.214 -6.102 -11.917 1.00 51.31 N -ATOM 3025 CA GLU A 221 29.631 -4.898 -12.494 1.00 54.73 C -ATOM 3026 C GLU A 221 29.970 -3.630 -11.702 1.00 59.06 C -ATOM 3027 O GLU A 221 30.307 -2.626 -12.322 1.00 63.32 O -ATOM 3028 CB GLU A 221 28.129 -5.130 -12.658 1.00 56.35 C -ATOM 3029 CG GLU A 221 27.344 -4.002 -13.364 1.00 58.55 C -ATOM 3030 CD GLU A 221 25.875 -4.361 -13.601 1.00 65.71 C -ATOM 3031 OE1 GLU A 221 25.542 -5.551 -13.449 1.00 62.31 O -ATOM 3032 OE2 GLU A 221 25.084 -3.449 -13.916 1.00 71.61 O1- -ATOM 3033 H GLU A 221 29.557 -6.809 -11.610 1.00 51.31 H -ATOM 3034 HA GLU A 221 30.050 -4.781 -13.494 1.00 54.73 H -ATOM 3035 HB3 GLU A 221 27.682 -5.322 -11.683 1.00 56.35 H -ATOM 3036 HB2 GLU A 221 28.023 -6.056 -13.226 1.00 56.35 H -ATOM 3037 HG3 GLU A 221 27.800 -3.780 -14.326 1.00 58.55 H -ATOM 3038 HG2 GLU A 221 27.390 -3.085 -12.781 1.00 58.55 H -ATOM 3039 N VAL A 222 29.937 -3.705 -10.362 1.00 55.85 N -ATOM 3040 CA VAL A 222 30.328 -2.614 -9.472 1.00 57.41 C -ATOM 3041 C VAL A 222 31.816 -2.246 -9.604 1.00 57.38 C -ATOM 3042 O VAL A 222 32.120 -1.057 -9.659 1.00 57.54 O -ATOM 3043 CB VAL A 222 29.973 -2.898 -7.984 1.00 49.91 C -ATOM 3044 CG1 VAL A 222 30.642 -1.957 -6.963 1.00 53.54 C -ATOM 3045 CG2 VAL A 222 28.453 -2.848 -7.754 1.00 55.12 C -ATOM 3046 H VAL A 222 29.628 -4.561 -9.917 1.00 55.85 H -ATOM 3047 HA VAL A 222 29.766 -1.738 -9.784 1.00 57.41 H -ATOM 3048 HB VAL A 222 30.301 -3.913 -7.759 1.00 49.91 H -ATOM 3049 HG11 VAL A 222 30.234 -2.106 -5.965 1.00 53.54 H -ATOM 3050 HG12 VAL A 222 31.714 -2.144 -6.892 1.00 53.54 H -ATOM 3051 HG13 VAL A 222 30.487 -0.910 -7.225 1.00 53.54 H -ATOM 3052 HG21 VAL A 222 28.186 -3.213 -6.763 1.00 55.12 H -ATOM 3053 HG22 VAL A 222 28.083 -1.827 -7.833 1.00 55.12 H -ATOM 3054 HG23 VAL A 222 27.902 -3.443 -8.480 1.00 55.12 H -ATOM 3055 N LEU A 223 32.708 -3.245 -9.674 1.00 59.46 N -ATOM 3056 CA LEU A 223 34.151 -3.014 -9.743 1.00 64.94 C -ATOM 3057 C LEU A 223 34.648 -2.611 -11.141 1.00 65.97 C -ATOM 3058 O LEU A 223 35.688 -1.958 -11.220 1.00 68.81 O -ATOM 3059 CB LEU A 223 34.897 -4.252 -9.212 1.00 65.44 C -ATOM 3060 CG LEU A 223 34.717 -4.501 -7.699 1.00 64.85 C -ATOM 3061 CD1 LEU A 223 35.392 -5.821 -7.286 1.00 61.25 C -ATOM 3062 CD2 LEU A 223 35.207 -3.322 -6.835 1.00 62.36 C -ATOM 3063 H LEU A 223 32.399 -4.208 -9.624 1.00 59.46 H -ATOM 3064 HA LEU A 223 34.386 -2.172 -9.093 1.00 64.94 H -ATOM 3065 HB3 LEU A 223 35.963 -4.152 -9.414 1.00 65.44 H -ATOM 3066 HB2 LEU A 223 34.566 -5.129 -9.770 1.00 65.44 H -ATOM 3067 HG LEU A 223 33.652 -4.620 -7.500 1.00 64.85 H -ATOM 3068 HD11 LEU A 223 34.723 -6.416 -6.664 1.00 61.25 H -ATOM 3069 HD12 LEU A 223 35.659 -6.435 -8.147 1.00 61.25 H -ATOM 3070 HD13 LEU A 223 36.309 -5.659 -6.720 1.00 61.25 H -ATOM 3071 HD21 LEU A 223 35.680 -3.657 -5.912 1.00 62.36 H -ATOM 3072 HD22 LEU A 223 35.941 -2.714 -7.362 1.00 62.36 H -ATOM 3073 HD23 LEU A 223 34.377 -2.677 -6.549 1.00 62.36 H -ATOM 3074 N SER A 224 33.905 -2.976 -12.198 1.00 60.99 N -ATOM 3075 CA SER A 224 34.237 -2.672 -13.589 1.00 64.52 C -ATOM 3076 C SER A 224 33.584 -1.380 -14.102 1.00 67.57 C -ATOM 3077 O SER A 224 34.184 -0.709 -14.941 1.00 70.86 O -ATOM 3078 CB SER A 224 33.864 -3.881 -14.482 1.00 60.13 C -ATOM 3079 OG SER A 224 32.469 -4.093 -14.566 1.00 61.44 O -ATOM 3080 H SER A 224 33.072 -3.531 -12.049 1.00 60.99 H -ATOM 3081 HA SER A 224 35.315 -2.530 -13.663 1.00 64.52 H -ATOM 3082 HB3 SER A 224 34.329 -4.795 -14.113 1.00 60.13 H -ATOM 3083 HB2 SER A 224 34.242 -3.735 -15.493 1.00 60.13 H -ATOM 3084 HG SER A 224 32.204 -4.625 -13.809 1.00 61.44 H -ATOM 3085 N ARG A 225 32.346 -1.100 -13.651 1.00 66.43 N -ATOM 3086 CA ARG A 225 31.371 -0.182 -14.265 1.00 69.68 C -ATOM 3087 C ARG A 225 31.063 -0.504 -15.735 1.00 69.88 C -ATOM 3088 O ARG A 225 30.634 0.381 -16.470 1.00 68.98 O -ATOM 3089 CB ARG A 225 31.757 1.301 -14.105 1.00 66.02 C -ATOM 3090 CG ARG A 225 31.769 1.768 -12.656 1.00 62.22 C -ATOM 3091 CD ARG A 225 32.005 3.276 -12.518 1.00 69.86 C -ATOM 3092 NE ARG A 225 30.797 4.067 -12.775 1.00 64.10 N -ATOM 3093 CZ ARG A 225 30.693 5.403 -12.757 1.00 61.50 C -ATOM 3094 NH1 ARG A 225 31.765 6.186 -12.593 1.00 58.51 N -ATOM 3095 NH2 ARG A 225 29.494 5.966 -12.912 1.00 64.53 N1+ -ATOM 3096 H ARG A 225 31.945 -1.715 -12.955 1.00 66.43 H -ATOM 3097 HA ARG A 225 30.428 -0.340 -13.739 1.00 69.68 H -ATOM 3098 HB3 ARG A 225 31.036 1.931 -14.626 1.00 66.02 H -ATOM 3099 HB2 ARG A 225 32.721 1.496 -14.573 1.00 66.02 H -ATOM 3100 HG3 ARG A 225 32.473 1.197 -12.063 1.00 62.22 H -ATOM 3101 HG2 ARG A 225 30.787 1.530 -12.248 1.00 62.22 H -ATOM 3102 HD3 ARG A 225 32.703 3.574 -13.298 1.00 69.86 H -ATOM 3103 HD2 ARG A 225 32.468 3.530 -11.568 1.00 69.86 H -ATOM 3104 HE ARG A 225 29.962 3.538 -12.997 1.00 64.10 H -ATOM 3105 HH12 ARG A 225 31.666 7.193 -12.597 1.00 58.51 H -ATOM 3106 HH11 ARG A 225 32.689 5.780 -12.535 1.00 58.51 H -ATOM 3107 HH22 ARG A 225 29.412 6.975 -12.917 1.00 64.53 H -ATOM 3108 HH21 ARG A 225 28.656 5.402 -12.961 1.00 64.53 H -ATOM 3109 N LYS A 226 31.272 -1.756 -16.150 1.00 75.27 N -ATOM 3110 CA LYS A 226 30.939 -2.224 -17.485 1.00 72.33 C -ATOM 3111 C LYS A 226 29.639 -3.011 -17.401 1.00 68.18 C -ATOM 3112 O LYS A 226 29.331 -3.582 -16.354 1.00 72.53 O -ATOM 3113 CB LYS A 226 32.099 -3.071 -18.033 1.00 71.37 C -ATOM 3114 CG LYS A 226 33.387 -2.247 -18.167 1.00 69.57 C -ATOM 3115 CD LYS A 226 34.409 -2.855 -19.135 1.00 79.06 C -ATOM 3116 CE LYS A 226 35.764 -2.127 -19.123 1.00 88.98 C -ATOM 3117 NZ LYS A 226 35.670 -0.711 -19.513 1.00 89.42 N1+ -ATOM 3118 H LYS A 226 31.617 -2.456 -15.506 1.00 75.27 H -ATOM 3119 HA LYS A 226 30.780 -1.389 -18.170 1.00 72.33 H -ATOM 3120 HB3 LYS A 226 31.817 -3.456 -19.013 1.00 71.37 H -ATOM 3121 HB2 LYS A 226 32.283 -3.938 -17.402 1.00 71.37 H -ATOM 3122 HG3 LYS A 226 33.844 -2.133 -17.186 1.00 69.57 H -ATOM 3123 HG2 LYS A 226 33.130 -1.241 -18.498 1.00 69.57 H -ATOM 3124 HD3 LYS A 226 34.001 -2.857 -20.146 1.00 79.06 H -ATOM 3125 HD2 LYS A 226 34.567 -3.903 -18.878 1.00 79.06 H -ATOM 3126 HE3 LYS A 226 36.458 -2.631 -19.795 1.00 88.98 H -ATOM 3127 HE2 LYS A 226 36.191 -2.158 -18.123 1.00 88.98 H -ATOM 3128 HZ1 LYS A 226 35.058 -0.226 -18.873 1.00 89.42 H -ATOM 3129 HZ2 LYS A 226 36.591 -0.297 -19.486 1.00 89.42 H -ATOM 3130 HZ3 LYS A 226 35.300 -0.650 -20.450 1.00 89.42 H -ATOM 3131 N GLN A 227 28.896 -3.033 -18.514 1.00 81.61 N -ATOM 3132 CA GLN A 227 27.737 -3.906 -18.653 1.00 85.24 C -ATOM 3133 C GLN A 227 28.304 -5.328 -18.860 1.00 80.71 C -ATOM 3134 O GLN A 227 29.164 -5.494 -19.729 1.00 84.48 O -ATOM 3135 CB GLN A 227 26.901 -3.437 -19.864 1.00 96.21 C -ATOM 3136 CG GLN A 227 25.403 -3.808 -19.756 1.00103.85 C -ATOM 3137 CD GLN A 227 24.613 -3.024 -18.696 1.00102.34 C -ATOM 3138 OE1 GLN A 227 23.712 -3.571 -18.064 1.00 94.57 O -ATOM 3139 NE2 GLN A 227 24.921 -1.739 -18.506 1.00 86.01 N -ATOM 3140 H GLN A 227 29.209 -2.555 -19.347 1.00 81.61 H -ATOM 3141 HA GLN A 227 27.134 -3.802 -17.753 1.00 85.24 H -ATOM 3142 HB3 GLN A 227 27.302 -3.863 -20.785 1.00 96.21 H -ATOM 3143 HB2 GLN A 227 27.000 -2.360 -19.998 1.00 96.21 H -ATOM 3144 HG3 GLN A 227 25.298 -4.877 -19.567 1.00103.85 H -ATOM 3145 HG2 GLN A 227 24.923 -3.624 -20.716 1.00103.85 H -ATOM 3146 HE22 GLN A 227 24.422 -1.198 -17.815 1.00 86.01 H -ATOM 3147 HE21 GLN A 227 25.656 -1.303 -19.041 1.00 86.01 H -ATOM 3148 N PRO A 228 27.882 -6.321 -18.042 1.00 81.24 N -ATOM 3149 CA PRO A 228 28.260 -7.727 -18.273 1.00 84.57 C -ATOM 3150 C PRO A 228 27.788 -8.178 -19.655 1.00 83.73 C -ATOM 3151 O PRO A 228 26.613 -7.979 -19.963 1.00 86.10 O -ATOM 3152 CB PRO A 228 27.539 -8.508 -17.158 1.00 83.65 C -ATOM 3153 CG PRO A 228 27.141 -7.478 -16.120 1.00 85.48 C -ATOM 3154 CD PRO A 228 26.966 -6.193 -16.911 1.00 84.41 C -ATOM 3155 HA PRO A 228 29.341 -7.835 -18.176 1.00 84.57 H -ATOM 3156 HB3 PRO A 228 28.160 -9.285 -16.721 1.00 83.65 H -ATOM 3157 HB2 PRO A 228 26.633 -8.993 -17.526 1.00 83.65 H -ATOM 3158 HG3 PRO A 228 27.965 -7.348 -15.419 1.00 85.48 H -ATOM 3159 HG2 PRO A 228 26.262 -7.756 -15.538 1.00 85.48 H -ATOM 3160 HD2 PRO A 228 25.947 -6.095 -17.285 1.00 84.41 H -ATOM 3161 HD3 PRO A 228 27.184 -5.341 -16.269 1.00 84.41 H -ATOM 3162 N PHE A 229 28.709 -8.720 -20.468 1.00 86.05 N -ATOM 3163 CA PHE A 229 28.444 -9.161 -21.841 1.00 87.30 C -ATOM 3164 C PHE A 229 28.016 -7.969 -22.723 1.00 93.29 C -ATOM 3165 O PHE A 229 26.918 -7.981 -23.279 1.00 92.76 O -ATOM 3166 CB PHE A 229 27.365 -10.276 -21.864 1.00 80.34 C -ATOM 3167 CG PHE A 229 27.560 -11.427 -20.901 1.00 81.69 C -ATOM 3168 CD1 PHE A 229 28.560 -12.388 -21.142 1.00 88.28 C -ATOM 3169 CE1 PHE A 229 28.733 -13.439 -20.254 1.00 82.42 C -ATOM 3170 CZ PHE A 229 27.940 -13.531 -19.118 1.00 77.81 C -ATOM 3171 CD2 PHE A 229 26.798 -11.503 -19.715 1.00 77.24 C -ATOM 3172 CE2 PHE A 229 26.989 -12.560 -18.839 1.00 71.42 C -ATOM 3173 H PHE A 229 29.657 -8.830 -20.141 1.00 86.05 H -ATOM 3174 HA PHE A 229 29.376 -9.562 -22.238 1.00 87.30 H -ATOM 3175 HB3 PHE A 229 27.326 -10.697 -22.869 1.00 80.34 H -ATOM 3176 HB2 PHE A 229 26.368 -9.869 -21.689 1.00 80.34 H -ATOM 3177 HD1 PHE A 229 29.179 -12.324 -22.025 1.00 88.28 H -ATOM 3178 HE1 PHE A 229 29.485 -14.190 -20.446 1.00 82.42 H -ATOM 3179 HZ PHE A 229 28.075 -14.359 -18.442 1.00 77.81 H -ATOM 3180 HD2 PHE A 229 26.049 -10.755 -19.497 1.00 77.24 H -ATOM 3181 HE2 PHE A 229 26.391 -12.631 -17.942 1.00 71.42 H -ATOM 3182 N GLU A 230 28.869 -6.933 -22.800 1.00110.48 N -ATOM 3183 CA GLU A 230 28.578 -5.705 -23.548 1.00122.67 C -ATOM 3184 C GLU A 230 28.574 -5.909 -25.075 1.00123.82 C -ATOM 3185 O GLU A 230 27.891 -5.160 -25.770 1.00128.80 O -ATOM 3186 CB GLU A 230 29.543 -4.590 -23.093 1.00128.10 C -ATOM 3187 CG GLU A 230 31.029 -4.804 -23.467 1.00128.83 C -ATOM 3188 CD GLU A 230 32.049 -3.957 -22.689 1.00122.83 C -ATOM 3189 OE1 GLU A 230 33.254 -4.158 -22.952 1.00118.43 O -ATOM 3190 OE2 GLU A 230 31.642 -3.131 -21.841 1.00127.28 O1- -ATOM 3191 H GLU A 230 29.743 -6.955 -22.296 1.00110.48 H -ATOM 3192 HA GLU A 230 27.572 -5.387 -23.268 1.00122.67 H -ATOM 3193 HB3 GLU A 230 29.430 -4.473 -22.018 1.00128.10 H -ATOM 3194 HB2 GLU A 230 29.210 -3.641 -23.515 1.00128.10 H -ATOM 3195 HG3 GLU A 230 31.152 -4.567 -24.521 1.00128.83 H -ATOM 3196 HG2 GLU A 230 31.302 -5.852 -23.347 1.00128.83 H -ATOM 3197 N ASP A 231 29.302 -6.930 -25.557 1.00120.43 N -ATOM 3198 CA ASP A 231 29.463 -7.264 -26.976 1.00117.90 C -ATOM 3199 C ASP A 231 28.347 -8.165 -27.536 1.00118.92 C -ATOM 3200 O ASP A 231 28.430 -8.525 -28.710 1.00128.61 O -ATOM 3201 CB ASP A 231 30.845 -7.908 -27.272 1.00128.37 C -ATOM 3202 CG ASP A 231 32.090 -7.092 -26.881 1.00139.50 C -ATOM 3203 OD1 ASP A 231 31.960 -5.882 -26.600 1.00126.83 O -ATOM 3204 OD2 ASP A 231 33.189 -7.680 -26.967 1.00145.75 O1- -ATOM 3205 H ASP A 231 29.840 -7.489 -24.913 1.00120.43 H -ATOM 3206 HA ASP A 231 29.406 -6.338 -27.551 1.00117.90 H -ATOM 3207 HB3 ASP A 231 30.939 -8.116 -28.338 1.00128.37 H -ATOM 3208 HB2 ASP A 231 30.908 -8.868 -26.757 1.00128.37 H -ATOM 3209 N VAL A 232 27.348 -8.543 -26.718 1.00108.81 N -ATOM 3210 CA VAL A 232 26.346 -9.536 -27.100 1.00108.39 C -ATOM 3211 C VAL A 232 24.987 -8.895 -27.420 1.00107.54 C -ATOM 3212 O VAL A 232 24.400 -8.207 -26.585 1.00 88.53 O -ATOM 3213 CB VAL A 232 26.176 -10.634 -26.023 1.00105.12 C -ATOM 3214 CG1 VAL A 232 24.960 -11.537 -26.280 1.00 93.17 C -ATOM 3215 CG2 VAL A 232 27.441 -11.505 -25.933 1.00106.32 C -ATOM 3216 H VAL A 232 27.308 -8.195 -25.771 1.00108.81 H -ATOM 3217 HA VAL A 232 26.678 -10.059 -28.000 1.00108.39 H -ATOM 3218 HB VAL A 232 26.041 -10.161 -25.050 1.00105.12 H -ATOM 3219 HG11 VAL A 232 25.083 -12.518 -25.828 1.00 93.17 H -ATOM 3220 HG12 VAL A 232 24.045 -11.089 -25.894 1.00 93.17 H -ATOM 3221 HG13 VAL A 232 24.825 -11.721 -27.345 1.00 93.17 H -ATOM 3222 HG21 VAL A 232 27.345 -12.258 -25.151 1.00106.32 H -ATOM 3223 HG22 VAL A 232 27.636 -12.023 -26.872 1.00106.32 H -ATOM 3224 HG23 VAL A 232 28.320 -10.907 -25.695 1.00106.32 H -ATOM 3225 N THR A 233 24.524 -9.189 -28.641 1.00126.69 N -ATOM 3226 CA THR A 233 23.306 -8.671 -29.242 1.00131.10 C -ATOM 3227 C THR A 233 22.028 -9.327 -28.670 1.00121.53 C -ATOM 3228 O THR A 233 21.141 -8.590 -28.240 1.00124.32 O -ATOM 3229 CB THR A 233 23.376 -8.836 -30.786 1.00130.98 C -ATOM 3230 OG1 THR A 233 23.454 -10.189 -31.193 1.00130.74 O -ATOM 3231 CG2 THR A 233 24.572 -8.099 -31.412 1.00115.50 C -ATOM 3232 H THR A 233 25.076 -9.782 -29.243 1.00126.69 H -ATOM 3233 HA THR A 233 23.255 -7.603 -29.021 1.00131.10 H -ATOM 3234 HB THR A 233 22.463 -8.425 -31.218 1.00130.98 H -ATOM 3235 HG1 THR A 233 23.604 -10.205 -32.141 1.00130.74 H -ATOM 3236 HG21 THR A 233 24.558 -8.180 -32.498 1.00115.50 H -ATOM 3237 HG22 THR A 233 24.548 -7.037 -31.164 1.00115.50 H -ATOM 3238 HG23 THR A 233 25.526 -8.496 -31.064 1.00115.50 H -ATOM 3239 N ASN A 234 21.956 -10.670 -28.638 1.00 98.75 N -ATOM 3240 CA ASN A 234 20.761 -11.416 -28.229 1.00 86.62 C -ATOM 3241 C ASN A 234 20.948 -11.966 -26.796 1.00 86.10 C -ATOM 3242 O ASN A 234 22.001 -12.544 -26.533 1.00 81.43 O -ATOM 3243 CB ASN A 234 20.555 -12.578 -29.237 1.00 80.78 C -ATOM 3244 CG ASN A 234 19.145 -13.192 -29.229 1.00 90.97 C -ATOM 3245 OD1 ASN A 234 18.576 -13.466 -28.177 1.00 83.43 O -ATOM 3246 ND2 ASN A 234 18.578 -13.444 -30.410 1.00 94.13 N -ATOM 3247 H ASN A 234 22.736 -11.213 -28.978 1.00 98.75 H -ATOM 3248 HA ASN A 234 19.890 -10.768 -28.279 1.00 86.62 H -ATOM 3249 HB3 ASN A 234 21.293 -13.367 -29.086 1.00 80.78 H -ATOM 3250 HB2 ASN A 234 20.728 -12.196 -30.243 1.00 80.78 H -ATOM 3251 HD22 ASN A 234 17.657 -13.855 -30.448 1.00 94.13 H -ATOM 3252 HD21 ASN A 234 19.058 -13.222 -31.269 1.00 94.13 H -ATOM 3253 N PRO A 235 19.935 -11.849 -25.900 1.00 82.09 N -ATOM 3254 CA PRO A 235 19.970 -12.528 -24.586 1.00 84.71 C -ATOM 3255 C PRO A 235 20.173 -14.056 -24.614 1.00 89.13 C -ATOM 3256 O PRO A 235 20.738 -14.583 -23.661 1.00 86.42 O -ATOM 3257 CB PRO A 235 18.637 -12.153 -23.916 1.00 81.69 C -ATOM 3258 CG PRO A 235 17.731 -11.706 -25.048 1.00 85.89 C -ATOM 3259 CD PRO A 235 18.692 -11.087 -26.052 1.00 83.93 C -ATOM 3260 HA PRO A 235 20.789 -12.107 -24.002 1.00 84.71 H -ATOM 3261 HB3 PRO A 235 18.807 -11.317 -23.237 1.00 81.69 H -ATOM 3262 HB2 PRO A 235 18.191 -12.955 -23.326 1.00 81.69 H -ATOM 3263 HG3 PRO A 235 16.941 -11.025 -24.729 1.00 85.89 H -ATOM 3264 HG2 PRO A 235 17.258 -12.581 -25.496 1.00 85.89 H -ATOM 3265 HD2 PRO A 235 18.243 -11.124 -27.041 1.00 83.93 H -ATOM 3266 HD3 PRO A 235 18.893 -10.043 -25.806 1.00 83.93 H -ATOM 3267 N LEU A 236 19.755 -14.734 -25.696 1.00 87.76 N -ATOM 3268 CA LEU A 236 19.965 -16.171 -25.893 1.00 80.35 C -ATOM 3269 C LEU A 236 21.445 -16.542 -26.058 1.00 78.04 C -ATOM 3270 O LEU A 236 21.834 -17.606 -25.582 1.00 84.48 O -ATOM 3271 CB LEU A 236 19.161 -16.668 -27.109 1.00 85.74 C -ATOM 3272 CG LEU A 236 17.634 -16.650 -26.904 1.00 96.08 C -ATOM 3273 CD1 LEU A 236 16.905 -16.851 -28.239 1.00116.92 C -ATOM 3274 CD2 LEU A 236 17.172 -17.678 -25.852 1.00 98.62 C -ATOM 3275 H LEU A 236 19.288 -14.245 -26.447 1.00 87.76 H -ATOM 3276 HA LEU A 236 19.607 -16.681 -24.999 1.00 80.35 H -ATOM 3277 HB3 LEU A 236 19.459 -17.688 -27.362 1.00 85.74 H -ATOM 3278 HB2 LEU A 236 19.429 -16.065 -27.977 1.00 85.74 H -ATOM 3279 HG LEU A 236 17.355 -15.658 -26.549 1.00 96.08 H -ATOM 3280 HD11 LEU A 236 15.841 -16.638 -28.137 1.00116.92 H -ATOM 3281 HD12 LEU A 236 17.295 -16.188 -29.010 1.00116.92 H -ATOM 3282 HD13 LEU A 236 17.006 -17.875 -28.599 1.00116.92 H -ATOM 3283 HD21 LEU A 236 16.421 -18.362 -26.249 1.00 98.62 H -ATOM 3284 HD22 LEU A 236 17.993 -18.291 -25.482 1.00 98.62 H -ATOM 3285 HD23 LEU A 236 16.729 -17.176 -24.992 1.00 98.62 H -ATOM 3286 N GLN A 237 22.249 -15.660 -26.679 1.00 69.94 N -ATOM 3287 CA GLN A 237 23.702 -15.818 -26.755 1.00 73.33 C -ATOM 3288 C GLN A 237 24.372 -15.752 -25.378 1.00 74.72 C -ATOM 3289 O GLN A 237 25.246 -16.578 -25.122 1.00 92.20 O -ATOM 3290 CB GLN A 237 24.327 -14.788 -27.706 1.00 73.05 C -ATOM 3291 CG GLN A 237 24.052 -15.065 -29.187 1.00 88.71 C -ATOM 3292 CD GLN A 237 24.642 -13.960 -30.058 1.00 91.28 C -ATOM 3293 OE1 GLN A 237 25.853 -13.891 -30.251 1.00 93.70 O -ATOM 3294 NE2 GLN A 237 23.785 -13.087 -30.582 1.00 89.08 N -ATOM 3295 H GLN A 237 21.870 -14.790 -27.022 1.00 69.94 H -ATOM 3296 HA GLN A 237 23.901 -16.811 -27.163 1.00 73.33 H -ATOM 3297 HB3 GLN A 237 25.408 -14.747 -27.554 1.00 73.05 H -ATOM 3298 HB2 GLN A 237 23.950 -13.802 -27.458 1.00 73.05 H -ATOM 3299 HG3 GLN A 237 22.980 -15.153 -29.369 1.00 88.71 H -ATOM 3300 HG2 GLN A 237 24.495 -16.018 -29.480 1.00 88.71 H -ATOM 3301 HE22 GLN A 237 24.123 -12.322 -31.148 1.00 89.08 H -ATOM 3302 HE21 GLN A 237 22.795 -13.177 -30.415 1.00 89.08 H -ATOM 3303 N ILE A 238 23.921 -14.826 -24.507 1.00 80.81 N -ATOM 3304 CA ILE A 238 24.356 -14.746 -23.108 1.00 81.29 C -ATOM 3305 C ILE A 238 24.060 -16.062 -22.377 1.00 75.27 C -ATOM 3306 O ILE A 238 24.995 -16.680 -21.877 1.00 75.93 O -ATOM 3307 CB ILE A 238 23.719 -13.558 -22.316 1.00 73.32 C -ATOM 3308 CG1 ILE A 238 24.276 -12.208 -22.797 1.00 77.72 C -ATOM 3309 CG2 ILE A 238 23.869 -13.647 -20.780 1.00 70.13 C -ATOM 3310 CD1 ILE A 238 23.338 -11.012 -22.591 1.00 72.95 C -ATOM 3311 H ILE A 238 23.191 -14.188 -24.787 1.00 80.81 H -ATOM 3312 HA ILE A 238 25.440 -14.606 -23.113 1.00 81.29 H -ATOM 3313 HB ILE A 238 22.654 -13.548 -22.529 1.00 73.32 H -ATOM 3314 HG13 ILE A 238 24.480 -12.274 -23.853 1.00 77.72 H -ATOM 3315 HG12 ILE A 238 25.241 -12.020 -22.332 1.00 77.72 H -ATOM 3316 HG21 ILE A 238 23.515 -12.741 -20.289 1.00 70.13 H -ATOM 3317 HG22 ILE A 238 23.301 -14.470 -20.350 1.00 70.13 H -ATOM 3318 HG23 ILE A 238 24.913 -13.782 -20.499 1.00 70.13 H -ATOM 3319 HD11 ILE A 238 23.901 -10.124 -22.301 1.00 72.95 H -ATOM 3320 HD12 ILE A 238 22.805 -10.775 -23.511 1.00 72.95 H -ATOM 3321 HD13 ILE A 238 22.593 -11.198 -21.818 1.00 72.95 H -ATOM 3322 N MET A 239 22.785 -16.490 -22.415 1.00 65.13 N -ATOM 3323 CA MET A 239 22.306 -17.741 -21.829 1.00 71.10 C -ATOM 3324 C MET A 239 23.027 -18.996 -22.338 1.00 81.83 C -ATOM 3325 O MET A 239 23.181 -19.943 -21.573 1.00 88.37 O -ATOM 3326 CB MET A 239 20.793 -17.893 -22.043 1.00 73.86 C -ATOM 3327 CG MET A 239 19.940 -16.902 -21.243 1.00 78.82 C -ATOM 3328 SD MET A 239 18.156 -17.084 -21.506 1.00 82.59 S -ATOM 3329 CE MET A 239 17.888 -18.773 -20.908 1.00 93.12 C -ATOM 3330 H MET A 239 22.087 -15.923 -22.878 1.00 65.13 H -ATOM 3331 HA MET A 239 22.503 -17.679 -20.765 1.00 71.10 H -ATOM 3332 HB3 MET A 239 20.504 -18.903 -21.754 1.00 73.86 H -ATOM 3333 HB2 MET A 239 20.556 -17.809 -23.103 1.00 73.86 H -ATOM 3334 HG3 MET A 239 20.213 -15.879 -21.495 1.00 78.82 H -ATOM 3335 HG2 MET A 239 20.138 -17.013 -20.179 1.00 78.82 H -ATOM 3336 HE1 MET A 239 16.820 -18.985 -20.857 1.00 93.12 H -ATOM 3337 HE2 MET A 239 18.345 -19.507 -21.571 1.00 93.12 H -ATOM 3338 HE3 MET A 239 18.305 -18.883 -19.914 1.00 93.12 H -ATOM 3339 N TYR A 240 23.476 -18.985 -23.600 1.00 79.03 N -ATOM 3340 CA TYR A 240 24.243 -20.075 -24.185 1.00 78.63 C -ATOM 3341 C TYR A 240 25.694 -20.074 -23.685 1.00 73.66 C -ATOM 3342 O TYR A 240 26.166 -21.121 -23.259 1.00 78.03 O -ATOM 3343 CB TYR A 240 24.138 -20.040 -25.718 1.00 78.61 C -ATOM 3344 CG TYR A 240 24.924 -21.137 -26.412 1.00 73.94 C -ATOM 3345 CD1 TYR A 240 24.364 -22.422 -26.561 1.00 80.11 C -ATOM 3346 CE1 TYR A 240 25.107 -23.448 -27.175 1.00 80.64 C -ATOM 3347 CZ TYR A 240 26.414 -23.192 -27.634 1.00 77.39 C -ATOM 3348 OH TYR A 240 27.138 -24.182 -28.229 1.00 82.81 O -ATOM 3349 CE2 TYR A 240 26.977 -21.912 -27.479 1.00 75.81 C -ATOM 3350 CD2 TYR A 240 26.231 -20.884 -26.874 1.00 72.36 C -ATOM 3351 H TYR A 240 23.294 -18.187 -24.192 1.00 79.03 H -ATOM 3352 HA TYR A 240 23.786 -21.012 -23.864 1.00 78.63 H -ATOM 3353 HB3 TYR A 240 24.477 -19.075 -26.097 1.00 78.61 H -ATOM 3354 HB2 TYR A 240 23.092 -20.124 -26.016 1.00 78.61 H -ATOM 3355 HD1 TYR A 240 23.368 -22.626 -26.198 1.00 80.11 H -ATOM 3356 HE1 TYR A 240 24.673 -24.430 -27.286 1.00 80.64 H -ATOM 3357 HH TYR A 240 26.666 -25.015 -28.284 1.00 82.81 H -ATOM 3358 HE2 TYR A 240 27.980 -21.714 -27.826 1.00 75.81 H -ATOM 3359 HD2 TYR A 240 26.671 -19.906 -26.754 1.00 72.36 H -ATOM 3360 N SER A 241 26.365 -18.909 -23.702 1.00 76.14 N -ATOM 3361 CA SER A 241 27.707 -18.730 -23.142 1.00 88.52 C -ATOM 3362 C SER A 241 27.786 -19.175 -21.674 1.00 90.93 C -ATOM 3363 O SER A 241 28.645 -19.984 -21.334 1.00 89.29 O -ATOM 3364 CB SER A 241 28.168 -17.263 -23.307 1.00 83.03 C -ATOM 3365 OG SER A 241 29.084 -17.148 -24.374 1.00 95.12 O -ATOM 3366 H SER A 241 25.917 -18.079 -24.068 1.00 76.14 H -ATOM 3367 HA SER A 241 28.381 -19.384 -23.699 1.00 88.52 H -ATOM 3368 HB3 SER A 241 28.676 -16.896 -22.414 1.00 83.03 H -ATOM 3369 HB2 SER A 241 27.328 -16.588 -23.469 1.00 83.03 H -ATOM 3370 HG SER A 241 28.606 -17.260 -25.198 1.00 95.12 H -ATOM 3371 N VAL A 242 26.845 -18.685 -20.854 1.00 83.36 N -ATOM 3372 CA VAL A 242 26.756 -18.969 -19.426 1.00 87.49 C -ATOM 3373 C VAL A 242 26.552 -20.463 -19.108 1.00 88.58 C -ATOM 3374 O VAL A 242 27.281 -20.990 -18.268 1.00 95.84 O -ATOM 3375 CB VAL A 242 25.682 -18.080 -18.748 1.00 73.23 C -ATOM 3376 CG1 VAL A 242 25.306 -18.481 -17.309 1.00 71.84 C -ATOM 3377 CG2 VAL A 242 26.111 -16.601 -18.751 1.00 72.95 C -ATOM 3378 H VAL A 242 26.153 -18.044 -21.221 1.00 83.36 H -ATOM 3379 HA VAL A 242 27.715 -18.703 -19.000 1.00 87.49 H -ATOM 3380 HB VAL A 242 24.782 -18.146 -19.357 1.00 73.23 H -ATOM 3381 HG11 VAL A 242 24.707 -17.712 -16.823 1.00 71.84 H -ATOM 3382 HG12 VAL A 242 24.712 -19.390 -17.293 1.00 71.84 H -ATOM 3383 HG13 VAL A 242 26.185 -18.634 -16.688 1.00 71.84 H -ATOM 3384 HG21 VAL A 242 25.305 -15.958 -18.396 1.00 72.95 H -ATOM 3385 HG22 VAL A 242 26.969 -16.446 -18.098 1.00 72.95 H -ATOM 3386 HG23 VAL A 242 26.391 -16.252 -19.743 1.00 72.95 H -ATOM 3387 N SER A 243 25.655 -21.142 -19.843 1.00 84.19 N -ATOM 3388 CA SER A 243 25.465 -22.597 -19.774 1.00 78.70 C -ATOM 3389 C SER A 243 26.731 -23.422 -20.100 1.00 68.66 C -ATOM 3390 O SER A 243 26.879 -24.515 -19.560 1.00 70.93 O -ATOM 3391 CB SER A 243 24.270 -22.996 -20.659 1.00 80.01 C -ATOM 3392 OG SER A 243 24.593 -23.005 -22.034 1.00 78.41 O -ATOM 3393 H SER A 243 25.096 -20.650 -20.526 1.00 84.19 H -ATOM 3394 HA SER A 243 25.194 -22.826 -18.744 1.00 78.70 H -ATOM 3395 HB3 SER A 243 23.414 -22.345 -20.485 1.00 80.01 H -ATOM 3396 HB2 SER A 243 23.943 -24.002 -20.397 1.00 80.01 H -ATOM 3397 HG SER A 243 24.898 -22.131 -22.296 1.00 78.41 H -ATOM 3398 N GLN A 244 27.625 -22.864 -20.938 1.00 68.11 N -ATOM 3399 CA GLN A 244 28.933 -23.413 -21.308 1.00 68.98 C -ATOM 3400 C GLN A 244 30.067 -22.953 -20.367 1.00 84.55 C -ATOM 3401 O GLN A 244 31.234 -23.131 -20.716 1.00 82.14 O -ATOM 3402 CB GLN A 244 29.254 -23.019 -22.771 1.00 85.49 C -ATOM 3403 CG GLN A 244 28.276 -23.562 -23.827 1.00101.99 C -ATOM 3404 CD GLN A 244 28.411 -25.063 -24.050 1.00100.95 C -ATOM 3405 OE1 GLN A 244 29.424 -25.528 -24.567 1.00 99.08 O -ATOM 3406 NE2 GLN A 244 27.381 -25.824 -23.679 1.00 87.48 N -ATOM 3407 H GLN A 244 27.414 -21.959 -21.334 1.00 68.11 H -ATOM 3408 HA GLN A 244 28.897 -24.501 -21.240 1.00 68.98 H -ATOM 3409 HB3 GLN A 244 30.261 -23.339 -23.043 1.00 85.49 H -ATOM 3410 HB2 GLN A 244 29.269 -21.933 -22.856 1.00 85.49 H -ATOM 3411 HG3 GLN A 244 28.467 -23.068 -24.780 1.00101.99 H -ATOM 3412 HG2 GLN A 244 27.245 -23.328 -23.569 1.00101.99 H -ATOM 3413 HE22 GLN A 244 27.419 -26.824 -23.810 1.00 87.48 H -ATOM 3414 HE21 GLN A 244 26.562 -25.407 -23.261 1.00 87.48 H -ATOM 3415 N GLY A 245 29.737 -22.361 -19.207 1.00 91.96 N -ATOM 3416 CA GLY A 245 30.718 -21.951 -18.203 1.00 78.89 C -ATOM 3417 C GLY A 245 31.440 -20.637 -18.519 1.00 76.44 C -ATOM 3418 O GLY A 245 32.381 -20.312 -17.797 1.00 88.23 O -ATOM 3419 H GLY A 245 28.761 -22.218 -18.990 1.00 91.96 H -ATOM 3420 HA3 GLY A 245 31.452 -22.741 -18.043 1.00 78.89 H -ATOM 3421 HA2 GLY A 245 30.222 -21.792 -17.255 1.00 78.89 H -ATOM 3422 N HIS A 246 31.020 -19.876 -19.545 1.00 78.13 N -ATOM 3423 CA HIS A 246 31.568 -18.548 -19.832 1.00 84.60 C -ATOM 3424 C HIS A 246 30.944 -17.478 -18.931 1.00 77.02 C -ATOM 3425 O HIS A 246 29.771 -17.562 -18.582 1.00 64.03 O -ATOM 3426 CB HIS A 246 31.415 -18.183 -21.316 1.00101.02 C -ATOM 3427 CG HIS A 246 32.464 -18.812 -22.184 1.00115.58 C -ATOM 3428 ND1 HIS A 246 32.344 -20.054 -22.786 1.00113.33 N -ATOM 3429 CE1 HIS A 246 33.476 -20.261 -23.467 1.00114.71 C -ATOM 3430 NE2 HIS A 246 34.342 -19.259 -23.366 1.00114.10 N -ATOM 3431 CD2 HIS A 246 33.697 -18.331 -22.554 1.00112.99 C -ATOM 3432 H HIS A 246 30.241 -20.177 -20.116 1.00 78.13 H -ATOM 3433 HA HIS A 246 32.639 -18.554 -19.613 1.00 84.60 H -ATOM 3434 HB3 HIS A 246 31.512 -17.104 -21.449 1.00101.02 H -ATOM 3435 HB2 HIS A 246 30.437 -18.425 -21.709 1.00101.02 H -ATOM 3436 HD1 HIS A 246 31.562 -20.689 -22.713 1.00113.33 H -ATOM 3437 HE1 HIS A 246 33.668 -21.156 -24.039 1.00114.71 H -ATOM 3438 HD2 HIS A 246 34.169 -17.395 -22.294 1.00112.99 H -ATOM 3439 N ARG A 247 31.757 -16.491 -18.553 1.00 66.69 N -ATOM 3440 CA ARG A 247 31.391 -15.443 -17.606 1.00 67.86 C -ATOM 3441 C ARG A 247 31.884 -14.093 -18.140 1.00 67.13 C -ATOM 3442 O ARG A 247 32.737 -14.092 -19.031 1.00 70.67 O -ATOM 3443 CB ARG A 247 32.038 -15.786 -16.248 1.00 66.65 C -ATOM 3444 CG ARG A 247 31.519 -17.076 -15.593 1.00 57.36 C -ATOM 3445 CD ARG A 247 30.061 -16.966 -15.130 1.00 63.07 C -ATOM 3446 NE ARG A 247 29.604 -18.209 -14.501 1.00 68.40 N -ATOM 3447 CZ ARG A 247 29.046 -19.277 -15.088 1.00 75.33 C -ATOM 3448 NH1 ARG A 247 28.864 -19.334 -16.405 1.00 75.54 N -ATOM 3449 NH2 ARG A 247 28.653 -20.309 -14.340 1.00 72.32 N1+ -ATOM 3450 H ARG A 247 32.705 -16.453 -18.902 1.00 66.69 H -ATOM 3451 HA ARG A 247 30.309 -15.382 -17.514 1.00 67.86 H -ATOM 3452 HB3 ARG A 247 31.888 -14.972 -15.545 1.00 66.65 H -ATOM 3453 HB2 ARG A 247 33.119 -15.863 -16.370 1.00 66.65 H -ATOM 3454 HG3 ARG A 247 32.144 -17.253 -14.723 1.00 57.36 H -ATOM 3455 HG2 ARG A 247 31.677 -17.953 -16.220 1.00 57.36 H -ATOM 3456 HD3 ARG A 247 29.387 -16.639 -15.920 1.00 63.07 H -ATOM 3457 HD2 ARG A 247 29.993 -16.203 -14.356 1.00 63.07 H -ATOM 3458 HE ARG A 247 29.767 -18.270 -13.503 1.00 68.40 H -ATOM 3459 HH12 ARG A 247 28.388 -20.113 -16.839 1.00 75.54 H -ATOM 3460 HH11 ARG A 247 29.194 -18.579 -16.995 1.00 75.54 H -ATOM 3461 HH22 ARG A 247 28.207 -21.114 -14.755 1.00 72.32 H -ATOM 3462 HH21 ARG A 247 28.801 -20.280 -13.339 1.00 72.32 H -ATOM 3463 N PRO A 248 31.406 -12.963 -17.558 1.00 75.91 N -ATOM 3464 CA PRO A 248 32.019 -11.639 -17.786 1.00 61.07 C -ATOM 3465 C PRO A 248 33.543 -11.666 -17.600 1.00 65.08 C -ATOM 3466 O PRO A 248 34.035 -12.349 -16.702 1.00 73.44 O -ATOM 3467 CB PRO A 248 31.323 -10.730 -16.765 1.00 64.73 C -ATOM 3468 CG PRO A 248 29.972 -11.383 -16.550 1.00 66.00 C -ATOM 3469 CD PRO A 248 30.304 -12.864 -16.598 1.00 66.94 C -ATOM 3470 HA PRO A 248 31.759 -11.326 -18.798 1.00 61.07 H -ATOM 3471 HB3 PRO A 248 31.225 -9.703 -17.114 1.00 64.73 H -ATOM 3472 HB2 PRO A 248 31.868 -10.714 -15.822 1.00 64.73 H -ATOM 3473 HG3 PRO A 248 29.317 -11.141 -17.386 1.00 66.00 H -ATOM 3474 HG2 PRO A 248 29.479 -11.078 -15.627 1.00 66.00 H -ATOM 3475 HD2 PRO A 248 30.643 -13.195 -15.622 1.00 66.94 H -ATOM 3476 HD3 PRO A 248 29.431 -13.455 -16.859 1.00 66.94 H -ATOM 3477 N VAL A 249 34.258 -11.023 -18.528 1.00 74.72 N -ATOM 3478 CA VAL A 249 35.704 -11.162 -18.641 1.00 79.27 C -ATOM 3479 C VAL A 249 36.415 -10.470 -17.472 1.00 80.08 C -ATOM 3480 O VAL A 249 36.075 -9.335 -17.153 1.00 83.13 O -ATOM 3481 CB VAL A 249 36.217 -10.574 -19.980 1.00 90.48 C -ATOM 3482 CG1 VAL A 249 37.750 -10.571 -20.104 1.00 87.36 C -ATOM 3483 CG2 VAL A 249 35.610 -11.329 -21.176 1.00 98.75 C -ATOM 3484 H VAL A 249 33.797 -10.496 -19.253 1.00 74.72 H -ATOM 3485 HA VAL A 249 35.944 -12.227 -18.622 1.00 79.27 H -ATOM 3486 HB VAL A 249 35.885 -9.537 -20.053 1.00 90.48 H -ATOM 3487 HG11 VAL A 249 38.057 -10.263 -21.102 1.00 87.36 H -ATOM 3488 HG12 VAL A 249 38.210 -9.879 -19.401 1.00 87.36 H -ATOM 3489 HG13 VAL A 249 38.166 -11.562 -19.922 1.00 87.36 H -ATOM 3490 HG21 VAL A 249 35.965 -10.919 -22.121 1.00 98.75 H -ATOM 3491 HG22 VAL A 249 35.876 -12.386 -21.153 1.00 98.75 H -ATOM 3492 HG23 VAL A 249 34.522 -11.262 -21.188 1.00 98.75 H -ATOM 3493 N ILE A 250 37.382 -11.178 -16.877 1.00 82.94 N -ATOM 3494 CA ILE A 250 38.276 -10.679 -15.843 1.00 83.76 C -ATOM 3495 C ILE A 250 39.684 -10.604 -16.457 1.00 80.86 C -ATOM 3496 O ILE A 250 40.320 -11.634 -16.678 1.00 97.25 O -ATOM 3497 CB ILE A 250 38.276 -11.601 -14.590 1.00 81.63 C -ATOM 3498 CG1 ILE A 250 36.882 -11.583 -13.919 1.00 81.40 C -ATOM 3499 CG2 ILE A 250 39.388 -11.247 -13.574 1.00 77.65 C -ATOM 3500 CD1 ILE A 250 36.669 -12.671 -12.864 1.00 83.79 C -ATOM 3501 H ILE A 250 37.572 -12.120 -17.196 1.00 82.94 H -ATOM 3502 HA ILE A 250 37.978 -9.682 -15.517 1.00 83.76 H -ATOM 3503 HB ILE A 250 38.455 -12.626 -14.921 1.00 81.63 H -ATOM 3504 HG13 ILE A 250 36.098 -11.702 -14.665 1.00 81.40 H -ATOM 3505 HG12 ILE A 250 36.706 -10.611 -13.470 1.00 81.40 H -ATOM 3506 HG21 ILE A 250 39.326 -11.855 -12.675 1.00 77.65 H -ATOM 3507 HG22 ILE A 250 40.386 -11.423 -13.975 1.00 77.65 H -ATOM 3508 HG23 ILE A 250 39.336 -10.203 -13.277 1.00 77.65 H -ATOM 3509 HD11 ILE A 250 35.656 -12.626 -12.470 1.00 83.79 H -ATOM 3510 HD12 ILE A 250 36.833 -13.665 -13.277 1.00 83.79 H -ATOM 3511 HD13 ILE A 250 37.330 -12.544 -12.011 1.00 83.79 H -ATOM 3512 N ASN A 251 40.117 -9.368 -16.724 1.00 87.23 N -ATOM 3513 CA ASN A 251 41.450 -8.989 -17.193 1.00 90.46 C -ATOM 3514 C ASN A 251 41.732 -7.554 -16.718 1.00 89.67 C -ATOM 3515 O ASN A 251 40.869 -6.948 -16.081 1.00 91.87 O -ATOM 3516 CB ASN A 251 41.581 -9.185 -18.729 1.00 83.48 C -ATOM 3517 CG ASN A 251 40.622 -8.355 -19.594 1.00 85.12 C -ATOM 3518 OD1 ASN A 251 40.112 -7.320 -19.179 1.00 83.30 O -ATOM 3519 ND2 ASN A 251 40.373 -8.806 -20.821 1.00 81.27 N -ATOM 3520 H ASN A 251 39.509 -8.584 -16.529 1.00 87.23 H -ATOM 3521 HA ASN A 251 42.183 -9.630 -16.700 1.00 90.46 H -ATOM 3522 HB3 ASN A 251 41.429 -10.240 -18.964 1.00 83.48 H -ATOM 3523 HB2 ASN A 251 42.599 -8.956 -19.045 1.00 83.48 H -ATOM 3524 HD22 ASN A 251 39.762 -8.284 -21.433 1.00 81.27 H -ATOM 3525 HD21 ASN A 251 40.799 -9.658 -21.155 1.00 81.27 H -ATOM 3526 N GLU A 252 42.911 -7.010 -17.061 1.00 88.89 N -ATOM 3527 CA GLU A 252 43.320 -5.637 -16.733 1.00 90.85 C -ATOM 3528 C GLU A 252 42.374 -4.540 -17.281 1.00 83.91 C -ATOM 3529 O GLU A 252 42.350 -3.441 -16.734 1.00 90.67 O -ATOM 3530 CB GLU A 252 44.760 -5.437 -17.247 1.00 97.24 C -ATOM 3531 CG GLU A 252 45.438 -4.112 -16.818 1.00104.72 C -ATOM 3532 CD GLU A 252 46.815 -3.846 -17.444 1.00112.79 C -ATOM 3533 OE1 GLU A 252 47.236 -4.611 -18.339 1.00102.39 O -ATOM 3534 OE2 GLU A 252 47.434 -2.848 -17.013 1.00109.71 O1- -ATOM 3535 H GLU A 252 43.575 -7.549 -17.596 1.00 88.89 H -ATOM 3536 HA GLU A 252 43.331 -5.550 -15.646 1.00 90.85 H -ATOM 3537 HB3 GLU A 252 44.740 -5.500 -18.336 1.00 97.24 H -ATOM 3538 HB2 GLU A 252 45.378 -6.272 -16.918 1.00 97.24 H -ATOM 3539 HG3 GLU A 252 45.529 -4.089 -15.732 1.00104.72 H -ATOM 3540 HG2 GLU A 252 44.822 -3.257 -17.092 1.00104.72 H -ATOM 3541 N GLU A 253 41.617 -4.846 -18.345 1.00 80.64 N -ATOM 3542 CA GLU A 253 40.759 -3.897 -19.046 1.00 98.78 C -ATOM 3543 C GLU A 253 39.351 -3.776 -18.432 1.00 96.09 C -ATOM 3544 O GLU A 253 38.795 -2.679 -18.446 1.00 92.72 O -ATOM 3545 CB GLU A 253 40.750 -4.285 -20.534 1.00114.70 C -ATOM 3546 CG GLU A 253 39.956 -3.340 -21.454 1.00120.17 C -ATOM 3547 CD GLU A 253 39.913 -3.793 -22.920 1.00129.00 C -ATOM 3548 OE1 GLU A 253 40.853 -4.485 -23.372 1.00116.97 O -ATOM 3549 OE2 GLU A 253 38.913 -3.433 -23.577 1.00115.49 O1- -ATOM 3550 H GLU A 253 41.658 -5.777 -18.735 1.00 80.64 H -ATOM 3551 HA GLU A 253 41.217 -2.908 -18.983 1.00 98.78 H -ATOM 3552 HB3 GLU A 253 40.364 -5.296 -20.652 1.00114.70 H -ATOM 3553 HB2 GLU A 253 41.786 -4.322 -20.875 1.00114.70 H -ATOM 3554 HG3 GLU A 253 40.385 -2.339 -21.414 1.00120.17 H -ATOM 3555 HG2 GLU A 253 38.929 -3.251 -21.098 1.00120.17 H -ATOM 3556 N SER A 254 38.813 -4.879 -17.890 1.00 87.84 N -ATOM 3557 CA SER A 254 37.556 -4.902 -17.141 1.00 76.98 C -ATOM 3558 C SER A 254 37.760 -4.536 -15.666 1.00 71.51 C -ATOM 3559 O SER A 254 36.916 -3.849 -15.101 1.00 68.09 O -ATOM 3560 CB SER A 254 36.901 -6.280 -17.293 1.00 76.37 C -ATOM 3561 OG SER A 254 37.713 -7.285 -16.726 1.00 79.09 O -ATOM 3562 H SER A 254 39.312 -5.757 -17.944 1.00 87.84 H -ATOM 3563 HA SER A 254 36.868 -4.180 -17.571 1.00 76.98 H -ATOM 3564 HB3 SER A 254 36.724 -6.513 -18.343 1.00 76.37 H -ATOM 3565 HB2 SER A 254 35.931 -6.294 -16.795 1.00 76.37 H -ATOM 3566 HG SER A 254 37.247 -8.123 -16.835 1.00 79.09 H -ATOM 3567 N LEU A 255 38.867 -5.011 -15.084 1.00 74.30 N -ATOM 3568 CA LEU A 255 39.193 -4.890 -13.675 1.00 71.04 C -ATOM 3569 C LEU A 255 40.653 -4.429 -13.594 1.00 74.16 C -ATOM 3570 O LEU A 255 41.530 -5.283 -13.561 1.00 77.11 O -ATOM 3571 CB LEU A 255 38.979 -6.259 -12.978 1.00 73.72 C -ATOM 3572 CG LEU A 255 37.506 -6.701 -12.832 1.00 72.73 C -ATOM 3573 CD1 LEU A 255 37.411 -8.054 -12.115 1.00 75.52 C -ATOM 3574 CD2 LEU A 255 36.627 -5.667 -12.113 1.00 73.51 C -ATOM 3575 H LEU A 255 39.506 -5.572 -15.632 1.00 74.30 H -ATOM 3576 HA LEU A 255 38.553 -4.163 -13.185 1.00 71.04 H -ATOM 3577 HB3 LEU A 255 39.419 -6.223 -11.981 1.00 73.72 H -ATOM 3578 HB2 LEU A 255 39.527 -7.034 -13.516 1.00 73.72 H -ATOM 3579 HG LEU A 255 37.100 -6.843 -13.834 1.00 72.73 H -ATOM 3580 HD11 LEU A 255 36.648 -8.671 -12.581 1.00 75.52 H -ATOM 3581 HD12 LEU A 255 38.353 -8.596 -12.133 1.00 75.52 H -ATOM 3582 HD13 LEU A 255 37.132 -7.942 -11.067 1.00 75.52 H -ATOM 3583 HD21 LEU A 255 35.771 -6.134 -11.624 1.00 73.51 H -ATOM 3584 HD22 LEU A 255 37.184 -5.128 -11.353 1.00 73.51 H -ATOM 3585 HD23 LEU A 255 36.229 -4.935 -12.810 1.00 73.51 H -ATOM 3586 N PRO A 256 40.932 -3.109 -13.605 1.00 89.73 N -ATOM 3587 CA PRO A 256 42.320 -2.616 -13.525 1.00 90.03 C -ATOM 3588 C PRO A 256 43.050 -2.997 -12.228 1.00 86.31 C -ATOM 3589 O PRO A 256 42.413 -3.194 -11.195 1.00 90.51 O -ATOM 3590 CB PRO A 256 42.178 -1.100 -13.709 1.00 91.07 C -ATOM 3591 CG PRO A 256 40.751 -0.784 -13.290 1.00 87.52 C -ATOM 3592 CD PRO A 256 39.985 -2.007 -13.769 1.00 90.74 C -ATOM 3593 HA PRO A 256 42.904 -3.022 -14.349 1.00 90.03 H -ATOM 3594 HB3 PRO A 256 42.300 -0.865 -14.766 1.00 91.07 H -ATOM 3595 HB2 PRO A 256 42.926 -0.520 -13.172 1.00 91.07 H -ATOM 3596 HG3 PRO A 256 40.377 0.152 -13.702 1.00 87.52 H -ATOM 3597 HG2 PRO A 256 40.696 -0.719 -12.204 1.00 87.52 H -ATOM 3598 HD2 PRO A 256 39.049 -2.103 -13.225 1.00 90.74 H -ATOM 3599 HD3 PRO A 256 39.746 -1.919 -14.830 1.00 90.74 H -ATOM 3600 N TYR A 257 44.382 -3.117 -12.334 1.00 83.72 N -ATOM 3601 CA TYR A 257 45.293 -3.511 -11.257 1.00 85.46 C -ATOM 3602 C TYR A 257 45.322 -2.560 -10.045 1.00 79.41 C -ATOM 3603 O TYR A 257 45.815 -2.975 -8.998 1.00 86.91 O -ATOM 3604 CB TYR A 257 46.707 -3.747 -11.836 1.00 97.23 C -ATOM 3605 CG TYR A 257 46.852 -4.838 -12.894 1.00106.55 C -ATOM 3606 CD1 TYR A 257 45.967 -5.938 -12.949 1.00114.06 C -ATOM 3607 CE1 TYR A 257 46.126 -6.945 -13.915 1.00114.37 C -ATOM 3608 CZ TYR A 257 47.191 -6.879 -14.827 1.00108.20 C -ATOM 3609 OH TYR A 257 47.350 -7.862 -15.758 1.00 95.21 O -ATOM 3610 CE2 TYR A 257 48.089 -5.796 -14.777 1.00101.79 C -ATOM 3611 CD2 TYR A 257 47.913 -4.775 -13.821 1.00106.65 C -ATOM 3612 H TYR A 257 44.818 -2.943 -13.229 1.00 83.72 H -ATOM 3613 HA TYR A 257 44.939 -4.452 -10.854 1.00 85.46 H -ATOM 3614 HB3 TYR A 257 47.394 -4.002 -11.028 1.00 97.23 H -ATOM 3615 HB2 TYR A 257 47.080 -2.813 -12.259 1.00 97.23 H -ATOM 3616 HD1 TYR A 257 45.158 -6.032 -12.251 1.00114.06 H -ATOM 3617 HE1 TYR A 257 45.434 -7.773 -13.947 1.00114.37 H -ATOM 3618 HH TYR A 257 46.668 -8.535 -15.721 1.00 95.21 H -ATOM 3619 HE2 TYR A 257 48.905 -5.738 -15.482 1.00101.79 H -ATOM 3620 HD2 TYR A 257 48.600 -3.942 -13.805 1.00106.65 H -ATOM 3621 N ASP A 258 44.774 -1.338 -10.178 1.00 85.34 N -ATOM 3622 CA ASP A 258 44.690 -0.351 -9.098 1.00 93.39 C -ATOM 3623 C ASP A 258 43.537 -0.632 -8.107 1.00 84.00 C -ATOM 3624 O ASP A 258 43.551 -0.017 -7.041 1.00 80.35 O -ATOM 3625 CB ASP A 258 44.643 1.110 -9.627 1.00 94.36 C -ATOM 3626 CG ASP A 258 43.274 1.634 -10.100 1.00 95.13 C -ATOM 3627 OD1 ASP A 258 42.749 1.078 -11.086 1.00 84.67 O -ATOM 3628 OD2 ASP A 258 42.738 2.536 -9.417 1.00 90.82 O1- -ATOM 3629 H ASP A 258 44.365 -1.063 -11.060 1.00 85.34 H -ATOM 3630 HA ASP A 258 45.608 -0.428 -8.513 1.00 93.39 H -ATOM 3631 HB3 ASP A 258 45.316 1.190 -10.482 1.00 94.36 H -ATOM 3632 HB2 ASP A 258 45.067 1.782 -8.879 1.00 94.36 H -ATOM 3633 N ILE A 259 42.570 -1.511 -8.449 1.00 70.83 N -ATOM 3634 CA ILE A 259 41.423 -1.860 -7.596 1.00 75.49 C -ATOM 3635 C ILE A 259 41.910 -2.388 -6.224 1.00 71.50 C -ATOM 3636 O ILE A 259 42.679 -3.347 -6.215 1.00 71.01 O -ATOM 3637 CB ILE A 259 40.520 -2.957 -8.250 1.00 77.47 C -ATOM 3638 CG1 ILE A 259 39.820 -2.395 -9.499 1.00 81.98 C -ATOM 3639 CG2 ILE A 259 39.447 -3.542 -7.293 1.00 72.16 C -ATOM 3640 CD1 ILE A 259 39.091 -3.442 -10.341 1.00 83.84 C -ATOM 3641 H ILE A 259 42.616 -1.973 -9.346 1.00 70.83 H -ATOM 3642 HA ILE A 259 40.823 -0.957 -7.506 1.00 75.49 H -ATOM 3643 HB ILE A 259 41.162 -3.778 -8.573 1.00 77.47 H -ATOM 3644 HG13 ILE A 259 40.520 -1.853 -10.131 1.00 81.98 H -ATOM 3645 HG12 ILE A 259 39.095 -1.659 -9.173 1.00 81.98 H -ATOM 3646 HG21 ILE A 259 38.806 -4.274 -7.780 1.00 72.16 H -ATOM 3647 HG22 ILE A 259 39.887 -4.081 -6.458 1.00 72.16 H -ATOM 3648 HG23 ILE A 259 38.806 -2.759 -6.887 1.00 72.16 H -ATOM 3649 HD11 ILE A 259 38.693 -2.983 -11.241 1.00 83.84 H -ATOM 3650 HD12 ILE A 259 39.757 -4.254 -10.630 1.00 83.84 H -ATOM 3651 HD13 ILE A 259 38.240 -3.864 -9.814 1.00 83.84 H -ATOM 3652 N PRO A 260 41.490 -1.759 -5.099 1.00 71.75 N -ATOM 3653 CA PRO A 260 41.778 -2.267 -3.742 1.00 64.83 C -ATOM 3654 C PRO A 260 41.393 -3.738 -3.547 1.00 64.72 C -ATOM 3655 O PRO A 260 40.278 -4.107 -3.904 1.00 64.76 O -ATOM 3656 CB PRO A 260 40.920 -1.380 -2.824 1.00 67.43 C -ATOM 3657 CG PRO A 260 40.727 -0.091 -3.592 1.00 71.15 C -ATOM 3658 CD PRO A 260 40.691 -0.535 -5.046 1.00 76.46 C -ATOM 3659 HA PRO A 260 42.839 -2.109 -3.539 1.00 64.83 H -ATOM 3660 HB3 PRO A 260 41.387 -1.209 -1.854 1.00 67.43 H -ATOM 3661 HB2 PRO A 260 39.940 -1.823 -2.639 1.00 67.43 H -ATOM 3662 HG3 PRO A 260 41.595 0.551 -3.437 1.00 71.15 H -ATOM 3663 HG2 PRO A 260 39.846 0.465 -3.279 1.00 71.15 H -ATOM 3664 HD2 PRO A 260 39.670 -0.761 -5.358 1.00 76.46 H -ATOM 3665 HD3 PRO A 260 41.087 0.255 -5.685 1.00 76.46 H -ATOM 3666 N HIS A 261 42.313 -4.552 -3.004 1.00 61.15 N -ATOM 3667 CA HIS A 261 42.066 -5.961 -2.664 1.00 57.93 C -ATOM 3668 C HIS A 261 41.613 -6.800 -3.873 1.00 55.88 C -ATOM 3669 O HIS A 261 40.763 -7.675 -3.718 1.00 59.44 O -ATOM 3670 CB HIS A 261 41.068 -6.056 -1.483 1.00 60.47 C -ATOM 3671 CG HIS A 261 41.486 -5.268 -0.273 1.00 60.48 C -ATOM 3672 ND1 HIS A 261 42.382 -5.786 0.662 1.00 64.59 N -ATOM 3673 CE1 HIS A 261 42.528 -4.824 1.560 1.00 69.83 C -ATOM 3674 NE2 HIS A 261 41.803 -3.740 1.285 1.00 68.03 N -ATOM 3675 CD2 HIS A 261 41.125 -3.992 0.108 1.00 65.77 C -ATOM 3676 H HIS A 261 43.217 -4.183 -2.747 1.00 61.15 H -ATOM 3677 HA HIS A 261 43.020 -6.376 -2.339 1.00 57.93 H -ATOM 3678 HB3 HIS A 261 40.954 -7.095 -1.172 1.00 60.47 H -ATOM 3679 HB2 HIS A 261 40.073 -5.723 -1.780 1.00 60.47 H -ATOM 3680 HE1 HIS A 261 43.172 -4.915 2.421 1.00 69.83 H -ATOM 3681 HD2 HIS A 261 40.461 -3.273 -0.345 1.00 65.77 H -ATOM 3682 HE2 HIS A 261 41.740 -2.901 1.848 1.00 68.03 H -ATOM 3683 N ARG A 262 42.163 -6.479 -5.057 1.00 57.16 N -ATOM 3684 CA ARG A 262 41.753 -7.001 -6.358 1.00 62.02 C -ATOM 3685 C ARG A 262 41.620 -8.526 -6.410 1.00 60.19 C -ATOM 3686 O ARG A 262 40.573 -9.020 -6.819 1.00 69.00 O -ATOM 3687 CB ARG A 262 42.732 -6.505 -7.434 1.00 66.85 C -ATOM 3688 CG ARG A 262 42.340 -6.929 -8.848 1.00 68.92 C -ATOM 3689 CD ARG A 262 43.210 -6.249 -9.896 1.00 72.24 C -ATOM 3690 NE ARG A 262 42.783 -6.617 -11.250 1.00 69.83 N -ATOM 3691 CZ ARG A 262 43.037 -7.763 -11.909 1.00 77.35 C -ATOM 3692 NH1 ARG A 262 43.774 -8.745 -11.377 1.00 74.17 N -ATOM 3693 NH2 ARG A 262 42.538 -7.941 -13.135 1.00 81.08 N1+ -ATOM 3694 H ARG A 262 42.838 -5.729 -5.085 1.00 57.16 H -ATOM 3695 HA ARG A 262 40.770 -6.575 -6.568 1.00 62.02 H -ATOM 3696 HB3 ARG A 262 43.742 -6.856 -7.218 1.00 66.85 H -ATOM 3697 HB2 ARG A 262 42.781 -5.422 -7.409 1.00 66.85 H -ATOM 3698 HG3 ARG A 262 41.290 -6.690 -9.023 1.00 68.92 H -ATOM 3699 HG2 ARG A 262 42.437 -8.009 -8.944 1.00 68.92 H -ATOM 3700 HD3 ARG A 262 44.259 -6.507 -9.754 1.00 72.24 H -ATOM 3701 HD2 ARG A 262 43.133 -5.172 -9.773 1.00 72.24 H -ATOM 3702 HE ARG A 262 42.216 -5.926 -11.726 1.00 69.83 H -ATOM 3703 HH12 ARG A 262 43.945 -9.598 -11.889 1.00 74.17 H -ATOM 3704 HH11 ARG A 262 44.169 -8.634 -10.456 1.00 74.17 H -ATOM 3705 HH22 ARG A 262 42.688 -8.801 -13.640 1.00 81.08 H -ATOM 3706 HH21 ARG A 262 42.012 -7.193 -13.571 1.00 81.08 H -ATOM 3707 N ALA A 263 42.686 -9.221 -5.981 1.00 67.96 N -ATOM 3708 CA ALA A 263 42.789 -10.678 -5.979 1.00 59.97 C -ATOM 3709 C ALA A 263 41.705 -11.359 -5.136 1.00 61.60 C -ATOM 3710 O ALA A 263 41.135 -12.360 -5.560 1.00 64.03 O -ATOM 3711 CB ALA A 263 44.188 -11.072 -5.487 1.00 55.16 C -ATOM 3712 H ALA A 263 43.497 -8.720 -5.649 1.00 67.96 H -ATOM 3713 HA ALA A 263 42.676 -11.021 -7.009 1.00 59.97 H -ATOM 3714 HB1 ALA A 263 44.312 -12.155 -5.483 1.00 55.16 H -ATOM 3715 HB2 ALA A 263 44.961 -10.658 -6.133 1.00 55.16 H -ATOM 3716 HB3 ALA A 263 44.374 -10.713 -4.475 1.00 55.16 H -ATOM 3717 N ARG A 264 41.416 -10.767 -3.974 1.00 60.88 N -ATOM 3718 CA ARG A 264 40.429 -11.239 -3.014 1.00 63.98 C -ATOM 3719 C ARG A 264 38.997 -11.089 -3.542 1.00 57.17 C -ATOM 3720 O ARG A 264 38.212 -12.026 -3.411 1.00 54.76 O -ATOM 3721 CB ARG A 264 40.695 -10.445 -1.738 1.00 70.80 C -ATOM 3722 CG ARG A 264 40.285 -11.080 -0.410 1.00 86.23 C -ATOM 3723 CD ARG A 264 41.273 -10.542 0.629 1.00100.47 C -ATOM 3724 NE ARG A 264 40.775 -10.542 1.998 1.00 94.78 N -ATOM 3725 CZ ARG A 264 41.448 -10.006 3.030 1.00 89.09 C -ATOM 3726 NH1 ARG A 264 40.851 -9.941 4.218 1.00101.75 N -ATOM 3727 NH2 ARG A 264 42.700 -9.532 2.912 1.00 95.37 N1+ -ATOM 3728 H ARG A 264 41.905 -9.921 -3.722 1.00 60.88 H -ATOM 3729 HA ARG A 264 40.634 -12.295 -2.832 1.00 63.98 H -ATOM 3730 HB3 ARG A 264 40.277 -9.440 -1.807 1.00 70.80 H -ATOM 3731 HB2 ARG A 264 41.777 -10.295 -1.698 1.00 70.80 H -ATOM 3732 HG3 ARG A 264 40.413 -12.160 -0.489 1.00 86.23 H -ATOM 3733 HG2 ARG A 264 39.239 -10.900 -0.157 1.00 86.23 H -ATOM 3734 HD3 ARG A 264 41.661 -9.556 0.365 1.00100.47 H -ATOM 3735 HD2 ARG A 264 42.127 -11.221 0.650 1.00100.47 H -ATOM 3736 HE ARG A 264 39.854 -10.932 2.148 1.00 94.78 H -ATOM 3737 HH12 ARG A 264 41.338 -9.562 5.016 1.00101.75 H -ATOM 3738 HH11 ARG A 264 39.909 -10.288 4.331 1.00101.75 H -ATOM 3739 HH22 ARG A 264 43.182 -9.141 3.707 1.00 95.37 H -ATOM 3740 HH21 ARG A 264 43.166 -9.562 2.018 1.00 95.37 H -ATOM 3741 N MET A 265 38.710 -9.949 -4.193 1.00 54.88 N -ATOM 3742 CA MET A 265 37.432 -9.696 -4.855 1.00 54.10 C -ATOM 3743 C MET A 265 37.213 -10.590 -6.077 1.00 51.08 C -ATOM 3744 O MET A 265 36.106 -11.090 -6.241 1.00 58.59 O -ATOM 3745 CB MET A 265 37.289 -8.208 -5.227 1.00 51.78 C -ATOM 3746 CG MET A 265 37.323 -7.254 -4.024 1.00 55.31 C -ATOM 3747 SD MET A 265 36.227 -7.688 -2.642 1.00 55.76 S -ATOM 3748 CE MET A 265 34.632 -7.282 -3.387 1.00 51.65 C -ATOM 3749 H MET A 265 39.411 -9.224 -4.271 1.00 54.88 H -ATOM 3750 HA MET A 265 36.640 -9.957 -4.153 1.00 54.10 H -ATOM 3751 HB3 MET A 265 36.355 -8.060 -5.768 1.00 51.78 H -ATOM 3752 HB2 MET A 265 38.082 -7.925 -5.920 1.00 51.78 H -ATOM 3753 HG3 MET A 265 37.077 -6.248 -4.358 1.00 55.31 H -ATOM 3754 HG2 MET A 265 38.330 -7.193 -3.623 1.00 55.31 H -ATOM 3755 HE1 MET A 265 33.824 -7.445 -2.676 1.00 51.65 H -ATOM 3756 HE2 MET A 265 34.613 -6.238 -3.700 1.00 51.65 H -ATOM 3757 HE3 MET A 265 34.451 -7.910 -4.257 1.00 51.65 H -ATOM 3758 N ILE A 266 38.264 -10.824 -6.876 1.00 59.95 N -ATOM 3759 CA ILE A 266 38.230 -11.745 -8.011 1.00 63.97 C -ATOM 3760 C ILE A 266 37.970 -13.203 -7.594 1.00 59.36 C -ATOM 3761 O ILE A 266 37.186 -13.868 -8.267 1.00 62.62 O -ATOM 3762 CB ILE A 266 39.509 -11.622 -8.887 1.00 69.75 C -ATOM 3763 CG1 ILE A 266 39.438 -10.312 -9.700 1.00 61.12 C -ATOM 3764 CG2 ILE A 266 39.796 -12.817 -9.825 1.00 64.87 C -ATOM 3765 CD1 ILE A 266 40.779 -9.879 -10.291 1.00 68.12 C -ATOM 3766 H ILE A 266 39.148 -10.368 -6.691 1.00 59.95 H -ATOM 3767 HA ILE A 266 37.381 -11.451 -8.630 1.00 63.97 H -ATOM 3768 HB ILE A 266 40.360 -11.541 -8.210 1.00 69.75 H -ATOM 3769 HG13 ILE A 266 39.066 -9.496 -9.079 1.00 61.12 H -ATOM 3770 HG12 ILE A 266 38.708 -10.424 -10.501 1.00 61.12 H -ATOM 3771 HG21 ILE A 266 40.658 -12.631 -10.463 1.00 64.87 H -ATOM 3772 HG22 ILE A 266 40.024 -13.727 -9.271 1.00 64.87 H -ATOM 3773 HG23 ILE A 266 38.947 -13.029 -10.472 1.00 64.87 H -ATOM 3774 HD11 ILE A 266 40.763 -8.815 -10.523 1.00 68.12 H -ATOM 3775 HD12 ILE A 266 41.598 -10.064 -9.598 1.00 68.12 H -ATOM 3776 HD13 ILE A 266 40.996 -10.410 -11.217 1.00 68.12 H -ATOM 3777 N SER A 267 38.550 -13.644 -6.463 1.00 56.29 N -ATOM 3778 CA SER A 267 38.275 -14.955 -5.865 1.00 61.72 C -ATOM 3779 C SER A 267 36.801 -15.086 -5.471 1.00 64.74 C -ATOM 3780 O SER A 267 36.189 -16.094 -5.807 1.00 63.35 O -ATOM 3781 CB SER A 267 39.148 -15.187 -4.621 1.00 56.07 C -ATOM 3782 OG SER A 267 40.517 -15.134 -4.947 1.00 70.95 O -ATOM 3783 H SER A 267 39.185 -13.041 -5.960 1.00 56.29 H -ATOM 3784 HA SER A 267 38.505 -15.722 -6.606 1.00 61.72 H -ATOM 3785 HB3 SER A 267 38.941 -16.165 -4.187 1.00 56.07 H -ATOM 3786 HB2 SER A 267 38.948 -14.451 -3.844 1.00 56.07 H -ATOM 3787 HG SER A 267 40.743 -14.230 -5.187 1.00 70.95 H -ATOM 3788 N LEU A 268 36.261 -14.043 -4.815 1.00 66.61 N -ATOM 3789 CA LEU A 268 34.868 -13.927 -4.388 1.00 60.57 C -ATOM 3790 C LEU A 268 33.884 -13.998 -5.567 1.00 51.85 C -ATOM 3791 O LEU A 268 32.879 -14.698 -5.470 1.00 54.14 O -ATOM 3792 CB LEU A 268 34.719 -12.618 -3.579 1.00 64.04 C -ATOM 3793 CG LEU A 268 33.440 -12.479 -2.733 1.00 73.72 C -ATOM 3794 CD1 LEU A 268 33.320 -13.586 -1.667 1.00 83.56 C -ATOM 3795 CD2 LEU A 268 33.367 -11.074 -2.101 1.00 82.55 C -ATOM 3796 H LEU A 268 36.850 -13.252 -4.591 1.00 66.61 H -ATOM 3797 HA LEU A 268 34.671 -14.781 -3.740 1.00 60.57 H -ATOM 3798 HB3 LEU A 268 34.783 -11.769 -4.254 1.00 64.04 H -ATOM 3799 HB2 LEU A 268 35.570 -12.518 -2.905 1.00 64.04 H -ATOM 3800 HG LEU A 268 32.585 -12.566 -3.404 1.00 73.72 H -ATOM 3801 HD11 LEU A 268 33.147 -13.178 -0.673 1.00 83.56 H -ATOM 3802 HD12 LEU A 268 32.483 -14.249 -1.889 1.00 83.56 H -ATOM 3803 HD13 LEU A 268 34.217 -14.200 -1.597 1.00 83.56 H -ATOM 3804 HD21 LEU A 268 32.335 -10.730 -2.035 1.00 82.55 H -ATOM 3805 HD22 LEU A 268 33.784 -11.054 -1.094 1.00 82.55 H -ATOM 3806 HD23 LEU A 268 33.915 -10.333 -2.684 1.00 82.55 H -ATOM 3807 N ILE A 269 34.223 -13.315 -6.671 1.00 53.84 N -ATOM 3808 CA ILE A 269 33.469 -13.327 -7.919 1.00 63.30 C -ATOM 3809 C ILE A 269 33.485 -14.719 -8.582 1.00 60.04 C -ATOM 3810 O ILE A 269 32.416 -15.240 -8.890 1.00 49.96 O -ATOM 3811 CB ILE A 269 33.996 -12.245 -8.907 1.00 61.80 C -ATOM 3812 CG1 ILE A 269 33.724 -10.820 -8.375 1.00 56.76 C -ATOM 3813 CG2 ILE A 269 33.436 -12.361 -10.335 1.00 65.25 C -ATOM 3814 CD1 ILE A 269 34.614 -9.742 -9.014 1.00 56.74 C -ATOM 3815 H ILE A 269 35.064 -12.751 -6.665 1.00 53.84 H -ATOM 3816 HA ILE A 269 32.432 -13.086 -7.677 1.00 63.30 H -ATOM 3817 HB ILE A 269 35.076 -12.368 -8.975 1.00 61.80 H -ATOM 3818 HG13 ILE A 269 33.843 -10.774 -7.295 1.00 56.76 H -ATOM 3819 HG12 ILE A 269 32.679 -10.569 -8.550 1.00 56.76 H -ATOM 3820 HG21 ILE A 269 33.777 -11.539 -10.965 1.00 65.25 H -ATOM 3821 HG22 ILE A 269 33.765 -13.276 -10.823 1.00 65.25 H -ATOM 3822 HG23 ILE A 269 32.346 -12.348 -10.332 1.00 65.25 H -ATOM 3823 HD11 ILE A 269 34.867 -8.964 -8.296 1.00 56.74 H -ATOM 3824 HD12 ILE A 269 35.552 -10.152 -9.388 1.00 56.74 H -ATOM 3825 HD13 ILE A 269 34.108 -9.271 -9.854 1.00 56.74 H -ATOM 3826 N GLU A 270 34.684 -15.304 -8.750 1.00 55.59 N -ATOM 3827 CA GLU A 270 34.882 -16.608 -9.384 1.00 67.91 C -ATOM 3828 C GLU A 270 34.235 -17.777 -8.636 1.00 59.32 C -ATOM 3829 O GLU A 270 33.548 -18.578 -9.267 1.00 68.73 O -ATOM 3830 CB GLU A 270 36.369 -16.844 -9.700 1.00 65.36 C -ATOM 3831 CG GLU A 270 36.844 -15.950 -10.866 1.00 67.94 C -ATOM 3832 CD GLU A 270 38.319 -16.102 -11.261 1.00 68.41 C -ATOM 3833 OE1 GLU A 270 39.137 -16.519 -10.412 1.00 73.45 O -ATOM 3834 OE2 GLU A 270 38.615 -15.774 -12.430 1.00 82.83 O1- -ATOM 3835 H GLU A 270 35.525 -14.817 -8.465 1.00 55.59 H -ATOM 3836 HA GLU A 270 34.369 -16.561 -10.334 1.00 67.91 H -ATOM 3837 HB3 GLU A 270 36.544 -17.893 -9.945 1.00 65.36 H -ATOM 3838 HB2 GLU A 270 36.960 -16.636 -8.807 1.00 65.36 H -ATOM 3839 HG3 GLU A 270 36.674 -14.900 -10.629 1.00 67.94 H -ATOM 3840 HG2 GLU A 270 36.228 -16.159 -11.742 1.00 67.94 H -ATOM 3841 N SER A 271 34.396 -17.814 -7.306 1.00 54.81 N -ATOM 3842 CA SER A 271 33.689 -18.754 -6.440 1.00 61.98 C -ATOM 3843 C SER A 271 32.168 -18.528 -6.447 1.00 55.33 C -ATOM 3844 O SER A 271 31.434 -19.502 -6.581 1.00 58.27 O -ATOM 3845 CB SER A 271 34.320 -18.756 -5.036 1.00 58.94 C -ATOM 3846 OG SER A 271 34.297 -17.487 -4.422 1.00 84.18 O -ATOM 3847 H SER A 271 34.974 -17.120 -6.851 1.00 54.81 H -ATOM 3848 HA SER A 271 33.855 -19.752 -6.851 1.00 61.98 H -ATOM 3849 HB3 SER A 271 35.358 -19.086 -5.097 1.00 58.94 H -ATOM 3850 HB2 SER A 271 33.809 -19.471 -4.391 1.00 58.94 H -ATOM 3851 HG SER A 271 34.963 -16.934 -4.845 1.00 84.18 H -ATOM 3852 N GLY A 272 31.730 -17.261 -6.382 1.00 57.01 N -ATOM 3853 CA GLY A 272 30.326 -16.865 -6.360 1.00 53.57 C -ATOM 3854 C GLY A 272 29.562 -17.224 -7.637 1.00 53.64 C -ATOM 3855 O GLY A 272 28.409 -17.626 -7.520 1.00 53.47 O -ATOM 3856 H GLY A 272 32.405 -16.514 -6.289 1.00 57.01 H -ATOM 3857 HA3 GLY A 272 30.279 -15.801 -6.164 1.00 53.57 H -ATOM 3858 HA2 GLY A 272 29.809 -17.329 -5.529 1.00 53.57 H -ATOM 3859 N TRP A 273 30.184 -17.127 -8.824 1.00 54.39 N -ATOM 3860 CA TRP A 273 29.540 -17.476 -10.090 1.00 63.37 C -ATOM 3861 C TRP A 273 29.903 -18.874 -10.606 1.00 69.49 C -ATOM 3862 O TRP A 273 29.524 -19.168 -11.733 1.00 75.81 O -ATOM 3863 CB TRP A 273 29.759 -16.371 -11.147 1.00 55.91 C -ATOM 3864 CG TRP A 273 31.122 -16.117 -11.729 1.00 53.04 C -ATOM 3865 CD1 TRP A 273 32.150 -16.989 -11.874 1.00 57.17 C -ATOM 3866 NE1 TRP A 273 33.197 -16.376 -12.521 1.00 55.85 N -ATOM 3867 CE2 TRP A 273 32.895 -15.078 -12.851 1.00 54.06 C -ATOM 3868 CD2 TRP A 273 31.565 -14.888 -12.370 1.00 55.49 C -ATOM 3869 CE3 TRP A 273 30.973 -13.625 -12.596 1.00 63.86 C -ATOM 3870 CZ3 TRP A 273 31.683 -12.598 -13.247 1.00 58.61 C -ATOM 3871 CH2 TRP A 273 32.997 -12.818 -13.700 1.00 60.69 C -ATOM 3872 CZ2 TRP A 273 33.606 -14.070 -13.514 1.00 55.05 C -ATOM 3873 H TRP A 273 31.133 -16.778 -8.874 1.00 54.39 H -ATOM 3874 HA TRP A 273 28.464 -17.498 -9.932 1.00 63.37 H -ATOM 3875 HB3 TRP A 273 29.397 -15.428 -10.739 1.00 55.91 H -ATOM 3876 HB2 TRP A 273 29.106 -16.566 -11.996 1.00 55.91 H -ATOM 3877 HD1 TRP A 273 32.173 -18.010 -11.534 1.00 57.17 H -ATOM 3878 HE1 TRP A 273 34.070 -16.845 -12.715 1.00 55.85 H -ATOM 3879 HE3 TRP A 273 29.968 -13.438 -12.246 1.00 63.86 H -ATOM 3880 HZ3 TRP A 273 31.217 -11.635 -13.395 1.00 58.61 H -ATOM 3881 HH2 TRP A 273 33.536 -12.024 -14.191 1.00 60.69 H -ATOM 3882 HZ2 TRP A 273 34.603 -14.257 -13.882 1.00 55.05 H -ATOM 3883 N ALA A 274 30.631 -19.704 -9.834 1.00 65.68 N -ATOM 3884 CA ALA A 274 31.089 -21.046 -10.237 1.00 68.25 C -ATOM 3885 C ALA A 274 29.961 -21.907 -10.831 1.00 65.79 C -ATOM 3886 O ALA A 274 28.841 -21.822 -10.335 1.00 60.20 O -ATOM 3887 CB ALA A 274 31.701 -21.747 -9.017 1.00 66.63 C -ATOM 3888 H ALA A 274 30.921 -19.397 -8.917 1.00 65.68 H -ATOM 3889 HA ALA A 274 31.866 -20.914 -10.992 1.00 68.25 H -ATOM 3890 HB1 ALA A 274 32.070 -22.741 -9.270 1.00 66.63 H -ATOM 3891 HB2 ALA A 274 32.545 -21.181 -8.621 1.00 66.63 H -ATOM 3892 HB3 ALA A 274 30.972 -21.861 -8.213 1.00 66.63 H -ATOM 3893 N GLN A 275 30.242 -22.680 -11.895 1.00 64.65 N -ATOM 3894 CA GLN A 275 29.234 -23.484 -12.607 1.00 68.75 C -ATOM 3895 C GLN A 275 28.470 -24.450 -11.685 1.00 63.71 C -ATOM 3896 O GLN A 275 27.250 -24.535 -11.796 1.00 67.74 O -ATOM 3897 CB GLN A 275 29.885 -24.232 -13.792 1.00 69.30 C -ATOM 3898 CG GLN A 275 28.915 -25.023 -14.711 1.00 79.96 C -ATOM 3899 CD GLN A 275 28.049 -24.189 -15.664 1.00 91.34 C -ATOM 3900 OE1 GLN A 275 27.013 -24.650 -16.133 1.00 77.65 O -ATOM 3901 NE2 GLN A 275 28.468 -22.976 -16.004 1.00 81.98 N -ATOM 3902 H GLN A 275 31.187 -22.722 -12.251 1.00 64.65 H -ATOM 3903 HA GLN A 275 28.498 -22.787 -13.009 1.00 68.75 H -ATOM 3904 HB3 GLN A 275 30.617 -24.934 -13.391 1.00 69.30 H -ATOM 3905 HB2 GLN A 275 30.476 -23.535 -14.387 1.00 69.30 H -ATOM 3906 HG3 GLN A 275 28.274 -25.689 -14.133 1.00 79.96 H -ATOM 3907 HG2 GLN A 275 29.511 -25.680 -15.344 1.00 79.96 H -ATOM 3908 HE22 GLN A 275 27.934 -22.441 -16.674 1.00 81.98 H -ATOM 3909 HE21 GLN A 275 29.353 -22.630 -15.663 1.00 81.98 H -ATOM 3910 N ASN A 276 29.196 -25.105 -10.769 1.00 61.25 N -ATOM 3911 CA ASN A 276 28.650 -25.976 -9.738 1.00 68.60 C -ATOM 3912 C ASN A 276 28.132 -25.099 -8.579 1.00 68.46 C -ATOM 3913 O ASN A 276 28.946 -24.411 -7.958 1.00 61.56 O -ATOM 3914 CB ASN A 276 29.768 -26.932 -9.266 1.00 72.11 C -ATOM 3915 CG ASN A 276 29.302 -28.023 -8.294 1.00 68.89 C -ATOM 3916 OD1 ASN A 276 28.116 -28.167 -8.009 1.00 71.59 O -ATOM 3917 ND2 ASN A 276 30.250 -28.801 -7.775 1.00 81.42 N -ATOM 3918 H ASN A 276 30.201 -24.968 -10.742 1.00 61.25 H -ATOM 3919 HA ASN A 276 27.874 -26.592 -10.189 1.00 68.60 H -ATOM 3920 HB3 ASN A 276 30.573 -26.365 -8.803 1.00 72.11 H -ATOM 3921 HB2 ASN A 276 30.198 -27.440 -10.129 1.00 72.11 H -ATOM 3922 HD22 ASN A 276 30.001 -29.538 -7.132 1.00 81.42 H -ATOM 3923 HD21 ASN A 276 31.223 -28.649 -8.012 1.00 81.42 H -ATOM 3924 N PRO A 277 26.810 -25.150 -8.286 1.00 66.91 N -ATOM 3925 CA PRO A 277 26.226 -24.470 -7.115 1.00 68.13 C -ATOM 3926 C PRO A 277 26.934 -24.747 -5.781 1.00 75.64 C -ATOM 3927 O PRO A 277 27.136 -23.813 -5.010 1.00 80.02 O -ATOM 3928 CB PRO A 277 24.769 -24.958 -7.088 1.00 70.04 C -ATOM 3929 CG PRO A 277 24.465 -25.321 -8.525 1.00 69.49 C -ATOM 3930 CD PRO A 277 25.782 -25.886 -9.025 1.00 68.76 C -ATOM 3931 HA PRO A 277 26.243 -23.400 -7.316 1.00 68.13 H -ATOM 3932 HB3 PRO A 277 24.080 -24.206 -6.707 1.00 70.04 H -ATOM 3933 HB2 PRO A 277 24.663 -25.847 -6.464 1.00 70.04 H -ATOM 3934 HG3 PRO A 277 24.237 -24.411 -9.074 1.00 69.49 H -ATOM 3935 HG2 PRO A 277 23.623 -26.005 -8.636 1.00 69.49 H -ATOM 3936 HD2 PRO A 277 25.857 -26.946 -8.781 1.00 68.76 H -ATOM 3937 HD3 PRO A 277 25.842 -25.776 -10.105 1.00 68.76 H -ATOM 3938 N ASP A 278 27.337 -26.010 -5.562 1.00 76.56 N -ATOM 3939 CA ASP A 278 28.023 -26.496 -4.361 1.00 80.37 C -ATOM 3940 C ASP A 278 29.365 -25.796 -4.067 1.00 67.72 C -ATOM 3941 O ASP A 278 29.723 -25.699 -2.896 1.00 77.25 O -ATOM 3942 CB ASP A 278 28.223 -28.032 -4.377 1.00 83.25 C -ATOM 3943 CG ASP A 278 26.958 -28.869 -4.645 1.00 95.48 C -ATOM 3944 OD1 ASP A 278 25.856 -28.440 -4.232 1.00 82.68 O -ATOM 3945 OD2 ASP A 278 27.134 -29.999 -5.148 1.00117.87 O1- -ATOM 3946 H ASP A 278 27.140 -26.714 -6.259 1.00 76.56 H -ATOM 3947 HA ASP A 278 27.370 -26.257 -3.520 1.00 80.37 H -ATOM 3948 HB3 ASP A 278 28.625 -28.360 -3.418 1.00 83.25 H -ATOM 3949 HB2 ASP A 278 28.966 -28.285 -5.136 1.00 83.25 H -ATOM 3950 N GLU A 279 30.058 -25.293 -5.105 1.00 59.59 N -ATOM 3951 CA GLU A 279 31.312 -24.539 -4.978 1.00 70.41 C -ATOM 3952 C GLU A 279 31.113 -23.051 -4.636 1.00 68.99 C -ATOM 3953 O GLU A 279 32.108 -22.368 -4.388 1.00 62.57 O -ATOM 3954 CB GLU A 279 32.141 -24.682 -6.269 1.00 75.04 C -ATOM 3955 CG GLU A 279 32.612 -26.127 -6.536 1.00 91.13 C -ATOM 3956 CD GLU A 279 33.261 -26.339 -7.911 1.00 96.36 C -ATOM 3957 OE1 GLU A 279 33.837 -25.374 -8.462 1.00 86.91 O -ATOM 3958 OE2 GLU A 279 33.146 -27.478 -8.412 1.00104.27 O1- -ATOM 3959 H GLU A 279 29.695 -25.396 -6.041 1.00 59.59 H -ATOM 3960 HA GLU A 279 31.896 -24.967 -4.163 1.00 70.41 H -ATOM 3961 HB3 GLU A 279 33.013 -24.027 -6.226 1.00 75.04 H -ATOM 3962 HB2 GLU A 279 31.546 -24.333 -7.114 1.00 75.04 H -ATOM 3963 HG3 GLU A 279 31.768 -26.810 -6.440 1.00 91.13 H -ATOM 3964 HG2 GLU A 279 33.329 -26.423 -5.771 1.00 91.13 H -ATOM 3965 N ARG A 280 29.863 -22.559 -4.627 1.00 67.16 N -ATOM 3966 CA ARG A 280 29.561 -21.165 -4.313 1.00 70.15 C -ATOM 3967 C ARG A 280 29.461 -20.948 -2.797 1.00 63.99 C -ATOM 3968 O ARG A 280 28.866 -21.779 -2.116 1.00 61.30 O -ATOM 3969 CB ARG A 280 28.256 -20.735 -4.983 1.00 66.14 C -ATOM 3970 CG ARG A 280 28.263 -20.876 -6.505 1.00 68.31 C -ATOM 3971 CD ARG A 280 26.911 -20.475 -7.080 1.00 65.79 C -ATOM 3972 NE ARG A 280 26.795 -20.874 -8.478 1.00 63.75 N -ATOM 3973 CZ ARG A 280 25.670 -21.209 -9.116 1.00 65.58 C -ATOM 3974 NH1 ARG A 280 24.469 -21.110 -8.535 1.00 59.96 N -ATOM 3975 NH2 ARG A 280 25.766 -21.667 -10.364 1.00 65.09 N1+ -ATOM 3976 H ARG A 280 29.078 -23.162 -4.835 1.00 67.16 H -ATOM 3977 HA ARG A 280 30.362 -20.570 -4.731 1.00 70.15 H -ATOM 3978 HB3 ARG A 280 28.087 -19.687 -4.745 1.00 66.14 H -ATOM 3979 HB2 ARG A 280 27.416 -21.286 -4.561 1.00 66.14 H -ATOM 3980 HG3 ARG A 280 28.563 -21.870 -6.840 1.00 68.31 H -ATOM 3981 HG2 ARG A 280 29.016 -20.188 -6.885 1.00 68.31 H -ATOM 3982 HD3 ARG A 280 26.812 -19.395 -7.099 1.00 65.79 H -ATOM 3983 HD2 ARG A 280 26.102 -20.832 -6.458 1.00 65.79 H -ATOM 3984 HE ARG A 280 27.670 -20.994 -8.976 1.00 63.75 H -ATOM 3985 HH12 ARG A 280 23.635 -21.437 -9.017 1.00 59.96 H -ATOM 3986 HH11 ARG A 280 24.375 -20.710 -7.612 1.00 59.96 H -ATOM 3987 HH22 ARG A 280 24.934 -22.010 -10.834 1.00 65.09 H -ATOM 3988 HH21 ARG A 280 26.673 -21.794 -10.791 1.00 65.09 H -ATOM 3989 N PRO A 281 30.031 -19.839 -2.282 1.00 63.00 N -ATOM 3990 CA PRO A 281 29.975 -19.530 -0.852 1.00 57.53 C -ATOM 3991 C PRO A 281 28.557 -19.184 -0.365 1.00 58.38 C -ATOM 3992 O PRO A 281 27.738 -18.679 -1.129 1.00 59.72 O -ATOM 3993 CB PRO A 281 30.947 -18.346 -0.707 1.00 59.03 C -ATOM 3994 CG PRO A 281 30.936 -17.651 -2.054 1.00 57.20 C -ATOM 3995 CD PRO A 281 30.738 -18.802 -3.027 1.00 61.11 C -ATOM 3996 HA PRO A 281 30.350 -20.381 -0.285 1.00 57.53 H -ATOM 3997 HB3 PRO A 281 31.948 -18.731 -0.512 1.00 59.03 H -ATOM 3998 HB2 PRO A 281 30.700 -17.666 0.110 1.00 59.03 H -ATOM 3999 HG3 PRO A 281 31.837 -17.069 -2.253 1.00 57.20 H -ATOM 4000 HG2 PRO A 281 30.088 -16.971 -2.097 1.00 57.20 H -ATOM 4001 HD2 PRO A 281 30.170 -18.485 -3.889 1.00 61.11 H -ATOM 4002 HD3 PRO A 281 31.700 -19.195 -3.356 1.00 61.11 H -ATOM 4003 N SER A 282 28.313 -19.429 0.928 1.00 51.21 N -ATOM 4004 CA SER A 282 27.219 -18.803 1.670 1.00 50.09 C -ATOM 4005 C SER A 282 27.463 -17.287 1.801 1.00 45.76 C -ATOM 4006 O SER A 282 28.604 -16.837 1.664 1.00 44.83 O -ATOM 4007 CB SER A 282 27.090 -19.496 3.041 1.00 48.75 C -ATOM 4008 OG SER A 282 28.206 -19.251 3.876 1.00 53.11 O -ATOM 4009 H SER A 282 29.023 -19.890 1.482 1.00 51.21 H -ATOM 4010 HA SER A 282 26.293 -18.958 1.115 1.00 50.09 H -ATOM 4011 HB3 SER A 282 26.969 -20.572 2.914 1.00 48.75 H -ATOM 4012 HB2 SER A 282 26.196 -19.142 3.555 1.00 48.75 H -ATOM 4013 HG SER A 282 28.933 -19.808 3.583 1.00 53.11 H -ATOM 4014 N PHE A 283 26.400 -16.522 2.093 1.00 48.73 N -ATOM 4015 CA PHE A 283 26.541 -15.095 2.388 1.00 47.62 C -ATOM 4016 C PHE A 283 27.316 -14.809 3.681 1.00 49.45 C -ATOM 4017 O PHE A 283 27.977 -13.780 3.742 1.00 52.02 O -ATOM 4018 CB PHE A 283 25.193 -14.365 2.324 1.00 46.70 C -ATOM 4019 CG PHE A 283 24.796 -13.987 0.915 1.00 52.66 C -ATOM 4020 CD1 PHE A 283 24.137 -14.915 0.088 1.00 49.26 C -ATOM 4021 CE1 PHE A 283 23.864 -14.587 -1.229 1.00 49.57 C -ATOM 4022 CZ PHE A 283 24.275 -13.369 -1.752 1.00 54.51 C -ATOM 4023 CD2 PHE A 283 25.250 -12.772 0.360 1.00 49.73 C -ATOM 4024 CE2 PHE A 283 24.974 -12.468 -0.963 1.00 48.44 C -ATOM 4025 H PHE A 283 25.480 -16.925 2.192 1.00 48.73 H -ATOM 4026 HA PHE A 283 27.152 -14.668 1.592 1.00 47.62 H -ATOM 4027 HB3 PHE A 283 25.247 -13.442 2.894 1.00 46.70 H -ATOM 4028 HB2 PHE A 283 24.404 -14.966 2.779 1.00 46.70 H -ATOM 4029 HD1 PHE A 283 23.834 -15.874 0.480 1.00 49.26 H -ATOM 4030 HE1 PHE A 283 23.324 -15.275 -1.854 1.00 49.57 H -ATOM 4031 HZ PHE A 283 24.047 -13.121 -2.775 1.00 54.51 H -ATOM 4032 HD2 PHE A 283 25.809 -12.074 0.966 1.00 49.73 H -ATOM 4033 HE2 PHE A 283 25.303 -11.527 -1.378 1.00 48.44 H -ATOM 4034 N LEU A 284 27.292 -15.746 4.643 1.00 53.28 N -ATOM 4035 CA LEU A 284 28.123 -15.717 5.845 1.00 54.09 C -ATOM 4036 C LEU A 284 29.628 -15.756 5.526 1.00 60.42 C -ATOM 4037 O LEU A 284 30.356 -14.897 6.014 1.00 54.82 O -ATOM 4038 CB LEU A 284 27.706 -16.869 6.783 1.00 52.15 C -ATOM 4039 CG LEU A 284 28.501 -16.956 8.104 1.00 55.86 C -ATOM 4040 CD1 LEU A 284 28.384 -15.672 8.947 1.00 60.31 C -ATOM 4041 CD2 LEU A 284 28.102 -18.202 8.909 1.00 54.67 C -ATOM 4042 H LEU A 284 26.716 -16.567 4.522 1.00 53.28 H -ATOM 4043 HA LEU A 284 27.917 -14.768 6.342 1.00 54.09 H -ATOM 4044 HB3 LEU A 284 27.804 -17.813 6.246 1.00 52.15 H -ATOM 4045 HB2 LEU A 284 26.644 -16.772 7.015 1.00 52.15 H -ATOM 4046 HG LEU A 284 29.554 -17.097 7.861 1.00 55.86 H -ATOM 4047 HD11 LEU A 284 28.191 -15.887 9.997 1.00 60.31 H -ATOM 4048 HD12 LEU A 284 29.306 -15.092 8.903 1.00 60.31 H -ATOM 4049 HD13 LEU A 284 27.577 -15.024 8.606 1.00 60.31 H -ATOM 4050 HD21 LEU A 284 28.942 -18.564 9.503 1.00 54.67 H -ATOM 4051 HD22 LEU A 284 27.278 -17.996 9.592 1.00 54.67 H -ATOM 4052 HD23 LEU A 284 27.787 -19.021 8.262 1.00 54.67 H -ATOM 4053 N LYS A 285 30.058 -16.731 4.706 1.00 56.40 N -ATOM 4054 CA LYS A 285 31.440 -16.886 4.236 1.00 55.53 C -ATOM 4055 C LYS A 285 31.945 -15.636 3.503 1.00 51.03 C -ATOM 4056 O LYS A 285 33.030 -15.146 3.807 1.00 54.57 O -ATOM 4057 CB LYS A 285 31.522 -18.171 3.380 1.00 56.79 C -ATOM 4058 CG LYS A 285 32.746 -18.353 2.463 1.00 62.34 C -ATOM 4059 CD LYS A 285 34.097 -18.432 3.183 1.00 73.34 C -ATOM 4060 CE LYS A 285 35.203 -18.897 2.224 1.00 75.07 C -ATOM 4061 NZ LYS A 285 36.530 -18.868 2.857 1.00 86.61 N1+ -ATOM 4062 H LYS A 285 29.390 -17.402 4.350 1.00 56.40 H -ATOM 4063 HA LYS A 285 32.067 -17.027 5.117 1.00 55.53 H -ATOM 4064 HB3 LYS A 285 30.653 -18.199 2.723 1.00 56.79 H -ATOM 4065 HB2 LYS A 285 31.418 -19.040 4.030 1.00 56.79 H -ATOM 4066 HG3 LYS A 285 32.779 -17.564 1.712 1.00 62.34 H -ATOM 4067 HG2 LYS A 285 32.600 -19.274 1.898 1.00 62.34 H -ATOM 4068 HD3 LYS A 285 34.020 -19.117 4.028 1.00 73.34 H -ATOM 4069 HD2 LYS A 285 34.351 -17.456 3.597 1.00 73.34 H -ATOM 4070 HE3 LYS A 285 35.231 -18.258 1.341 1.00 75.07 H -ATOM 4071 HE2 LYS A 285 35.000 -19.911 1.879 1.00 75.07 H -ATOM 4072 HZ1 LYS A 285 36.529 -19.430 3.695 1.00 86.61 H -ATOM 4073 HZ2 LYS A 285 37.218 -19.222 2.209 1.00 86.61 H -ATOM 4074 HZ3 LYS A 285 36.765 -17.910 3.083 1.00 86.61 H -ATOM 4075 N CYS A 286 31.100 -15.125 2.599 1.00 49.45 N -ATOM 4076 CA CYS A 286 31.287 -13.886 1.862 1.00 54.22 C -ATOM 4077 C CYS A 286 31.419 -12.655 2.785 1.00 48.59 C -ATOM 4078 O CYS A 286 32.326 -11.855 2.574 1.00 47.93 O -ATOM 4079 CB CYS A 286 30.176 -13.756 0.803 1.00 61.55 C -ATOM 4080 SG CYS A 286 30.176 -12.173 -0.069 1.00 89.56 S -ATOM 4081 H CYS A 286 30.227 -15.607 2.428 1.00 49.45 H -ATOM 4082 HA CYS A 286 32.235 -13.981 1.331 1.00 54.22 H -ATOM 4083 HB3 CYS A 286 29.201 -13.865 1.272 1.00 61.55 H -ATOM 4084 HB2 CYS A 286 30.260 -14.557 0.068 1.00 61.55 H -ATOM 4085 HG CYS A 286 29.805 -11.432 0.978 1.00 89.56 H -ATOM 4086 N LEU A 287 30.566 -12.541 3.816 1.00 51.31 N -ATOM 4087 CA LEU A 287 30.648 -11.478 4.822 1.00 49.13 C -ATOM 4088 C LEU A 287 31.908 -11.573 5.686 1.00 54.26 C -ATOM 4089 O LEU A 287 32.505 -10.537 5.957 1.00 50.50 O -ATOM 4090 CB LEU A 287 29.383 -11.455 5.700 1.00 48.12 C -ATOM 4091 CG LEU A 287 28.166 -10.834 4.994 1.00 51.40 C -ATOM 4092 CD1 LEU A 287 26.895 -11.103 5.804 1.00 54.16 C -ATOM 4093 CD2 LEU A 287 28.357 -9.333 4.732 1.00 51.30 C -ATOM 4094 H LEU A 287 29.825 -13.219 3.940 1.00 51.31 H -ATOM 4095 HA LEU A 287 30.717 -10.530 4.288 1.00 49.13 H -ATOM 4096 HB3 LEU A 287 29.570 -10.896 6.618 1.00 48.12 H -ATOM 4097 HB2 LEU A 287 29.150 -12.471 6.020 1.00 48.12 H -ATOM 4098 HG LEU A 287 28.030 -11.305 4.022 1.00 51.40 H -ATOM 4099 HD11 LEU A 287 26.049 -10.528 5.432 1.00 54.16 H -ATOM 4100 HD12 LEU A 287 26.632 -12.157 5.742 1.00 54.16 H -ATOM 4101 HD13 LEU A 287 27.029 -10.857 6.857 1.00 54.16 H -ATOM 4102 HD21 LEU A 287 27.414 -8.793 4.767 1.00 51.30 H -ATOM 4103 HD22 LEU A 287 29.027 -8.878 5.461 1.00 51.30 H -ATOM 4104 HD23 LEU A 287 28.782 -9.164 3.745 1.00 51.30 H -ATOM 4105 N ILE A 288 32.333 -12.791 6.055 1.00 49.91 N -ATOM 4106 CA ILE A 288 33.575 -13.014 6.797 1.00 49.28 C -ATOM 4107 C ILE A 288 34.829 -12.625 5.981 1.00 50.05 C -ATOM 4108 O ILE A 288 35.812 -12.195 6.580 1.00 54.25 O -ATOM 4109 CB ILE A 288 33.670 -14.471 7.341 1.00 55.45 C -ATOM 4110 CG1 ILE A 288 32.611 -14.688 8.449 1.00 60.96 C -ATOM 4111 CG2 ILE A 288 35.065 -14.877 7.868 1.00 51.48 C -ATOM 4112 CD1 ILE A 288 32.304 -16.160 8.749 1.00 64.48 C -ATOM 4113 H ILE A 288 31.789 -13.611 5.817 1.00 49.91 H -ATOM 4114 HA ILE A 288 33.553 -12.346 7.661 1.00 49.28 H -ATOM 4115 HB ILE A 288 33.426 -15.144 6.519 1.00 55.45 H -ATOM 4116 HG13 ILE A 288 31.673 -14.201 8.184 1.00 60.96 H -ATOM 4117 HG12 ILE A 288 32.937 -14.192 9.363 1.00 60.96 H -ATOM 4118 HG21 ILE A 288 35.056 -15.877 8.297 1.00 51.48 H -ATOM 4119 HG22 ILE A 288 35.815 -14.899 7.077 1.00 51.48 H -ATOM 4120 HG23 ILE A 288 35.411 -14.191 8.641 1.00 51.48 H -ATOM 4121 HD11 ILE A 288 31.403 -16.251 9.354 1.00 64.48 H -ATOM 4122 HD12 ILE A 288 32.143 -16.728 7.832 1.00 64.48 H -ATOM 4123 HD13 ILE A 288 33.113 -16.633 9.302 1.00 64.48 H -ATOM 4124 N GLU A 289 34.741 -12.700 4.643 1.00 51.27 N -ATOM 4125 CA GLU A 289 35.757 -12.204 3.715 1.00 55.59 C -ATOM 4126 C GLU A 289 35.709 -10.678 3.530 1.00 53.77 C -ATOM 4127 O GLU A 289 36.772 -10.060 3.500 1.00 48.66 O -ATOM 4128 CB GLU A 289 35.613 -12.915 2.359 1.00 62.18 C -ATOM 4129 CG GLU A 289 35.881 -14.437 2.417 1.00 88.40 C -ATOM 4130 CD GLU A 289 37.159 -14.920 1.716 1.00104.67 C -ATOM 4131 OE1 GLU A 289 38.097 -14.115 1.516 1.00109.38 O -ATOM 4132 OE2 GLU A 289 37.180 -16.127 1.394 1.00115.49 O1- -ATOM 4133 H GLU A 289 33.900 -13.073 4.225 1.00 51.27 H -ATOM 4134 HA GLU A 289 36.741 -12.453 4.115 1.00 55.59 H -ATOM 4135 HB3 GLU A 289 36.216 -12.413 1.601 1.00 62.18 H -ATOM 4136 HB2 GLU A 289 34.594 -12.784 2.000 1.00 62.18 H -ATOM 4137 HG3 GLU A 289 35.034 -14.948 1.957 1.00 88.40 H -ATOM 4138 HG2 GLU A 289 35.910 -14.791 3.448 1.00 88.40 H -ATOM 4139 N LEU A 290 34.503 -10.094 3.410 1.00 50.01 N -ATOM 4140 CA LEU A 290 34.313 -8.654 3.210 1.00 53.96 C -ATOM 4141 C LEU A 290 34.619 -7.814 4.453 1.00 49.20 C -ATOM 4142 O LEU A 290 35.088 -6.694 4.285 1.00 54.10 O -ATOM 4143 CB LEU A 290 32.875 -8.349 2.744 1.00 52.04 C -ATOM 4144 CG LEU A 290 32.580 -8.696 1.274 1.00 53.35 C -ATOM 4145 CD1 LEU A 290 31.072 -8.563 0.998 1.00 53.05 C -ATOM 4146 CD2 LEU A 290 33.425 -7.867 0.283 1.00 56.22 C -ATOM 4147 H LEU A 290 33.667 -10.664 3.417 1.00 50.01 H -ATOM 4148 HA LEU A 290 35.013 -8.334 2.438 1.00 53.96 H -ATOM 4149 HB3 LEU A 290 32.652 -7.290 2.880 1.00 52.04 H -ATOM 4150 HB2 LEU A 290 32.182 -8.877 3.401 1.00 52.04 H -ATOM 4151 HG LEU A 290 32.838 -9.744 1.123 1.00 53.35 H -ATOM 4152 HD11 LEU A 290 30.718 -9.396 0.394 1.00 53.05 H -ATOM 4153 HD12 LEU A 290 30.479 -8.559 1.912 1.00 53.05 H -ATOM 4154 HD13 LEU A 290 30.829 -7.643 0.467 1.00 53.05 H -ATOM 4155 HD21 LEU A 290 32.816 -7.382 -0.479 1.00 56.22 H -ATOM 4156 HD22 LEU A 290 33.992 -7.080 0.779 1.00 56.22 H -ATOM 4157 HD23 LEU A 290 34.139 -8.504 -0.238 1.00 56.22 H -ATOM 4158 N GLU A 291 34.347 -8.330 5.660 1.00 58.35 N -ATOM 4159 CA GLU A 291 34.553 -7.619 6.924 1.00 55.19 C -ATOM 4160 C GLU A 291 35.963 -7.017 7.093 1.00 55.35 C -ATOM 4161 O GLU A 291 36.045 -5.796 7.211 1.00 57.23 O -ATOM 4162 CB GLU A 291 34.153 -8.524 8.099 1.00 48.35 C -ATOM 4163 CG GLU A 291 32.640 -8.494 8.388 1.00 58.71 C -ATOM 4164 CD GLU A 291 32.144 -9.585 9.348 1.00 61.58 C -ATOM 4165 OE1 GLU A 291 32.979 -10.273 9.978 1.00 64.02 O -ATOM 4166 OE2 GLU A 291 30.905 -9.705 9.456 1.00 60.02 O1- -ATOM 4167 H GLU A 291 33.926 -9.249 5.728 1.00 58.35 H -ATOM 4168 HA GLU A 291 33.866 -6.772 6.915 1.00 55.19 H -ATOM 4169 HB3 GLU A 291 34.694 -8.239 8.997 1.00 48.35 H -ATOM 4170 HB2 GLU A 291 34.448 -9.551 7.875 1.00 48.35 H -ATOM 4171 HG3 GLU A 291 32.078 -8.560 7.458 1.00 58.71 H -ATOM 4172 HG2 GLU A 291 32.383 -7.525 8.818 1.00 58.71 H -ATOM 4173 N PRO A 292 37.043 -7.828 7.024 1.00 60.04 N -ATOM 4174 CA PRO A 292 38.416 -7.296 7.084 1.00 53.76 C -ATOM 4175 C PRO A 292 38.817 -6.367 5.925 1.00 49.59 C -ATOM 4176 O PRO A 292 39.596 -5.450 6.169 1.00 54.03 O -ATOM 4177 CB PRO A 292 39.300 -8.549 7.175 1.00 52.46 C -ATOM 4178 CG PRO A 292 38.454 -9.662 6.580 1.00 56.52 C -ATOM 4179 CD PRO A 292 37.046 -9.289 6.993 1.00 57.25 C -ATOM 4180 HA PRO A 292 38.530 -6.717 8.001 1.00 53.76 H -ATOM 4181 HB3 PRO A 292 39.502 -8.771 8.222 1.00 52.46 H -ATOM 4182 HB2 PRO A 292 40.266 -8.442 6.681 1.00 52.46 H -ATOM 4183 HG3 PRO A 292 38.750 -10.662 6.897 1.00 56.52 H -ATOM 4184 HG2 PRO A 292 38.500 -9.620 5.495 1.00 56.52 H -ATOM 4185 HD2 PRO A 292 36.330 -9.720 6.302 1.00 57.25 H -ATOM 4186 HD3 PRO A 292 36.833 -9.664 7.994 1.00 57.25 H -ATOM 4187 N VAL A 293 38.251 -6.573 4.723 1.00 55.31 N -ATOM 4188 CA VAL A 293 38.423 -5.682 3.573 1.00 54.79 C -ATOM 4189 C VAL A 293 37.812 -4.284 3.820 1.00 60.50 C -ATOM 4190 O VAL A 293 38.480 -3.290 3.544 1.00 62.25 O -ATOM 4191 CB VAL A 293 37.825 -6.300 2.275 1.00 58.70 C -ATOM 4192 CG1 VAL A 293 37.736 -5.338 1.076 1.00 61.89 C -ATOM 4193 CG2 VAL A 293 38.591 -7.567 1.859 1.00 55.85 C -ATOM 4194 H VAL A 293 37.607 -7.340 4.598 1.00 55.31 H -ATOM 4195 HA VAL A 293 39.496 -5.548 3.418 1.00 54.79 H -ATOM 4196 HB VAL A 293 36.806 -6.619 2.482 1.00 58.70 H -ATOM 4197 HG11 VAL A 293 37.432 -5.870 0.176 1.00 61.89 H -ATOM 4198 HG12 VAL A 293 37.003 -4.547 1.236 1.00 61.89 H -ATOM 4199 HG13 VAL A 293 38.696 -4.868 0.875 1.00 61.89 H -ATOM 4200 HG21 VAL A 293 38.133 -8.040 0.991 1.00 55.85 H -ATOM 4201 HG22 VAL A 293 39.626 -7.339 1.605 1.00 55.85 H -ATOM 4202 HG23 VAL A 293 38.603 -8.307 2.657 1.00 55.85 H -ATOM 4203 N LEU A 294 36.583 -4.227 4.365 1.00 53.16 N -ATOM 4204 CA LEU A 294 35.885 -2.977 4.677 1.00 58.12 C -ATOM 4205 C LEU A 294 36.536 -2.173 5.815 1.00 58.12 C -ATOM 4206 O LEU A 294 36.502 -0.944 5.753 1.00 59.09 O -ATOM 4207 CB LEU A 294 34.385 -3.243 4.950 1.00 47.25 C -ATOM 4208 CG LEU A 294 33.476 -3.016 3.725 1.00 55.00 C -ATOM 4209 CD1 LEU A 294 33.392 -1.528 3.332 1.00 52.43 C -ATOM 4210 CD2 LEU A 294 33.856 -3.916 2.538 1.00 52.09 C -ATOM 4211 H LEU A 294 36.082 -5.084 4.564 1.00 53.16 H -ATOM 4212 HA LEU A 294 35.962 -2.355 3.788 1.00 58.12 H -ATOM 4213 HB3 LEU A 294 34.021 -2.595 5.748 1.00 47.25 H -ATOM 4214 HB2 LEU A 294 34.247 -4.255 5.332 1.00 47.25 H -ATOM 4215 HG LEU A 294 32.476 -3.313 4.031 1.00 55.00 H -ATOM 4216 HD11 LEU A 294 32.386 -1.142 3.494 1.00 52.43 H -ATOM 4217 HD12 LEU A 294 34.063 -0.914 3.929 1.00 52.43 H -ATOM 4218 HD13 LEU A 294 33.646 -1.355 2.289 1.00 52.43 H -ATOM 4219 HD21 LEU A 294 33.104 -3.877 1.755 1.00 52.09 H -ATOM 4220 HD22 LEU A 294 34.806 -3.622 2.093 1.00 52.09 H -ATOM 4221 HD23 LEU A 294 33.939 -4.957 2.840 1.00 52.09 H -ATOM 4222 N ARG A 295 37.149 -2.859 6.798 1.00 58.39 N -ATOM 4223 CA ARG A 295 37.897 -2.222 7.890 1.00 56.44 C -ATOM 4224 C ARG A 295 39.177 -1.496 7.446 1.00 56.16 C -ATOM 4225 O ARG A 295 39.661 -0.681 8.229 1.00 54.89 O -ATOM 4226 CB ARG A 295 38.293 -3.237 8.975 1.00 61.55 C -ATOM 4227 CG ARG A 295 37.134 -3.833 9.775 1.00 70.16 C -ATOM 4228 CD ARG A 295 37.672 -4.764 10.872 1.00 77.58 C -ATOM 4229 NE ARG A 295 36.752 -5.879 11.147 1.00 87.85 N -ATOM 4230 CZ ARG A 295 37.030 -7.194 11.051 1.00 80.43 C -ATOM 4231 NH1 ARG A 295 38.247 -7.655 10.726 1.00 71.05 N -ATOM 4232 NH2 ARG A 295 36.061 -8.081 11.300 1.00 96.98 N1+ -ATOM 4233 H ARG A 295 37.131 -3.870 6.788 1.00 58.39 H -ATOM 4234 HA ARG A 295 37.251 -1.469 8.345 1.00 56.44 H -ATOM 4235 HB3 ARG A 295 38.963 -2.762 9.693 1.00 61.55 H -ATOM 4236 HB2 ARG A 295 38.870 -4.042 8.517 1.00 61.55 H -ATOM 4237 HG3 ARG A 295 36.411 -4.323 9.129 1.00 70.16 H -ATOM 4238 HG2 ARG A 295 36.598 -3.009 10.247 1.00 70.16 H -ATOM 4239 HD3 ARG A 295 37.703 -4.200 11.804 1.00 77.58 H -ATOM 4240 HD2 ARG A 295 38.700 -5.070 10.683 1.00 77.58 H -ATOM 4241 HE ARG A 295 35.815 -5.611 11.415 1.00 87.85 H -ATOM 4242 HH12 ARG A 295 38.422 -8.647 10.660 1.00 71.05 H -ATOM 4243 HH11 ARG A 295 39.000 -7.005 10.555 1.00 71.05 H -ATOM 4244 HH22 ARG A 295 36.237 -9.072 11.221 1.00 96.98 H -ATOM 4245 HH21 ARG A 295 35.137 -7.777 11.575 1.00 96.98 H -ATOM 4246 N THR A 296 39.718 -1.779 6.247 1.00 56.66 N -ATOM 4247 CA THR A 296 40.902 -1.075 5.738 1.00 55.41 C -ATOM 4248 C THR A 296 40.610 0.365 5.263 1.00 67.64 C -ATOM 4249 O THR A 296 41.557 1.147 5.189 1.00 71.79 O -ATOM 4250 CB THR A 296 41.615 -1.834 4.589 1.00 57.18 C -ATOM 4251 OG1 THR A 296 40.886 -1.813 3.376 1.00 59.83 O -ATOM 4252 CG2 THR A 296 41.994 -3.273 4.949 1.00 53.02 C -ATOM 4253 H THR A 296 39.289 -2.463 5.640 1.00 56.66 H -ATOM 4254 HA THR A 296 41.620 -0.993 6.557 1.00 55.41 H -ATOM 4255 HB THR A 296 42.550 -1.310 4.385 1.00 57.18 H -ATOM 4256 HG1 THR A 296 40.063 -2.300 3.497 1.00 59.83 H -ATOM 4257 HG21 THR A 296 42.707 -3.676 4.234 1.00 53.02 H -ATOM 4258 HG22 THR A 296 42.456 -3.327 5.934 1.00 53.02 H -ATOM 4259 HG23 THR A 296 41.122 -3.923 4.946 1.00 53.02 H -ATOM 4260 N PHE A 297 39.339 0.706 4.982 1.00 63.26 N -ATOM 4261 CA PHE A 297 38.933 2.060 4.604 1.00 58.67 C -ATOM 4262 C PHE A 297 38.573 2.862 5.862 1.00 63.49 C -ATOM 4263 O PHE A 297 37.656 2.466 6.585 1.00 61.48 O -ATOM 4264 CB PHE A 297 37.707 2.017 3.668 1.00 55.32 C -ATOM 4265 CG PHE A 297 37.863 1.250 2.370 1.00 57.25 C -ATOM 4266 CD1 PHE A 297 38.511 1.826 1.260 1.00 60.62 C -ATOM 4267 CE1 PHE A 297 38.642 1.100 0.083 1.00 62.00 C -ATOM 4268 CZ PHE A 297 38.179 -0.208 0.011 1.00 64.61 C -ATOM 4269 CD2 PHE A 297 37.442 -0.092 2.296 1.00 57.33 C -ATOM 4270 CE2 PHE A 297 37.593 -0.807 1.118 1.00 62.86 C -ATOM 4271 H PHE A 297 38.597 0.028 5.090 1.00 63.26 H -ATOM 4272 HA PHE A 297 39.746 2.560 4.074 1.00 58.67 H -ATOM 4273 HB3 PHE A 297 37.416 3.036 3.410 1.00 55.32 H -ATOM 4274 HB2 PHE A 297 36.852 1.595 4.197 1.00 55.32 H -ATOM 4275 HD1 PHE A 297 38.888 2.836 1.320 1.00 60.62 H -ATOM 4276 HE1 PHE A 297 39.113 1.552 -0.776 1.00 62.00 H -ATOM 4277 HZ PHE A 297 38.293 -0.769 -0.905 1.00 64.61 H -ATOM 4278 HD2 PHE A 297 36.987 -0.557 3.154 1.00 57.33 H -ATOM 4279 HE2 PHE A 297 37.252 -1.831 1.063 1.00 62.86 H -ATOM 4280 N GLU A 298 39.247 4.009 6.057 1.00 71.37 N -ATOM 4281 CA GLU A 298 38.884 5.016 7.060 1.00 66.96 C -ATOM 4282 C GLU A 298 37.447 5.514 6.863 1.00 58.81 C -ATOM 4283 O GLU A 298 37.034 5.698 5.720 1.00 61.07 O -ATOM 4284 CB GLU A 298 39.874 6.201 6.992 1.00 73.81 C -ATOM 4285 CG GLU A 298 41.279 5.879 7.537 1.00 83.31 C -ATOM 4286 CD GLU A 298 41.321 5.519 9.030 1.00 93.89 C -ATOM 4287 OE1 GLU A 298 40.504 6.073 9.801 1.00100.97 O -ATOM 4288 OE2 GLU A 298 42.181 4.683 9.378 1.00 97.66 O1- -ATOM 4289 H GLU A 298 39.993 4.263 5.427 1.00 71.37 H -ATOM 4290 HA GLU A 298 38.933 4.537 8.038 1.00 66.96 H -ATOM 4291 HB3 GLU A 298 39.469 7.078 7.497 1.00 73.81 H -ATOM 4292 HB2 GLU A 298 39.989 6.504 5.954 1.00 73.81 H -ATOM 4293 HG3 GLU A 298 41.927 6.743 7.388 1.00 83.31 H -ATOM 4294 HG2 GLU A 298 41.718 5.070 6.950 1.00 83.31 H -ATOM 4295 N GLU A 299 36.718 5.706 7.974 1.00 66.62 N -ATOM 4296 CA GLU A 299 35.299 6.084 7.993 1.00 65.84 C -ATOM 4297 C GLU A 299 34.964 7.312 7.134 1.00 64.24 C -ATOM 4298 O GLU A 299 33.963 7.294 6.422 1.00 68.02 O -ATOM 4299 CB GLU A 299 34.820 6.290 9.451 1.00 81.85 C -ATOM 4300 CG GLU A 299 34.023 5.093 10.015 1.00105.23 C -ATOM 4301 CD GLU A 299 32.612 4.914 9.422 1.00120.44 C -ATOM 4302 OE1 GLU A 299 32.220 3.740 9.242 1.00 99.22 O -ATOM 4303 OE2 GLU A 299 31.936 5.935 9.167 1.00117.15 O1- -ATOM 4304 H GLU A 299 37.139 5.535 8.875 1.00 66.62 H -ATOM 4305 HA GLU A 299 34.762 5.241 7.561 1.00 65.84 H -ATOM 4306 HB3 GLU A 299 34.236 7.206 9.558 1.00 81.85 H -ATOM 4307 HB2 GLU A 299 35.684 6.452 10.097 1.00 81.85 H -ATOM 4308 HG3 GLU A 299 33.907 5.221 11.090 1.00105.23 H -ATOM 4309 HG2 GLU A 299 34.604 4.179 9.881 1.00105.23 H -ATOM 4310 N ILE A 300 35.819 8.343 7.193 1.00 66.30 N -ATOM 4311 CA ILE A 300 35.581 9.604 6.501 1.00 55.58 C -ATOM 4312 C ILE A 300 35.715 9.513 4.968 1.00 53.15 C -ATOM 4313 O ILE A 300 35.087 10.313 4.279 1.00 53.16 O -ATOM 4314 CB ILE A 300 36.491 10.730 7.050 1.00 56.11 C -ATOM 4315 CG1 ILE A 300 35.953 12.130 6.677 1.00 55.59 C -ATOM 4316 CG2 ILE A 300 37.982 10.583 6.677 1.00 48.82 C -ATOM 4317 CD1 ILE A 300 36.104 13.155 7.801 1.00 68.03 C -ATOM 4318 H ILE A 300 36.629 8.298 7.798 1.00 66.30 H -ATOM 4319 HA ILE A 300 34.545 9.878 6.711 1.00 55.58 H -ATOM 4320 HB ILE A 300 36.436 10.649 8.136 1.00 56.11 H -ATOM 4321 HG13 ILE A 300 34.889 12.077 6.446 1.00 55.59 H -ATOM 4322 HG12 ILE A 300 36.425 12.495 5.765 1.00 55.59 H -ATOM 4323 HG21 ILE A 300 38.592 11.299 7.228 1.00 48.82 H -ATOM 4324 HG22 ILE A 300 38.357 9.587 6.910 1.00 48.82 H -ATOM 4325 HG23 ILE A 300 38.160 10.761 5.616 1.00 48.82 H -ATOM 4326 HD11 ILE A 300 35.847 14.154 7.449 1.00 68.03 H -ATOM 4327 HD12 ILE A 300 35.449 12.919 8.639 1.00 68.03 H -ATOM 4328 HD13 ILE A 300 37.129 13.188 8.171 1.00 68.03 H -ATOM 4329 N THR A 301 36.450 8.514 4.450 1.00 56.58 N -ATOM 4330 CA THR A 301 36.531 8.252 3.012 1.00 58.91 C -ATOM 4331 C THR A 301 35.189 7.790 2.401 1.00 56.01 C -ATOM 4332 O THR A 301 34.996 8.009 1.206 1.00 59.94 O -ATOM 4333 CB THR A 301 37.629 7.224 2.648 1.00 59.44 C -ATOM 4334 OG1 THR A 301 37.293 5.897 3.008 1.00 58.79 O -ATOM 4335 CG2 THR A 301 39.012 7.595 3.194 1.00 52.33 C -ATOM 4336 H THR A 301 36.924 7.865 5.061 1.00 56.58 H -ATOM 4337 HA THR A 301 36.802 9.191 2.529 1.00 58.91 H -ATOM 4338 HB THR A 301 37.729 7.228 1.565 1.00 59.44 H -ATOM 4339 HG1 THR A 301 37.238 5.836 3.968 1.00 58.79 H -ATOM 4340 HG21 THR A 301 39.763 6.862 2.901 1.00 52.33 H -ATOM 4341 HG22 THR A 301 39.331 8.566 2.814 1.00 52.33 H -ATOM 4342 HG23 THR A 301 39.011 7.656 4.281 1.00 52.33 H -ATOM 4343 N PHE A 302 34.265 7.239 3.214 1.00 56.36 N -ATOM 4344 CA PHE A 302 32.893 6.966 2.780 1.00 60.33 C -ATOM 4345 C PHE A 302 32.094 8.265 2.592 1.00 51.29 C -ATOM 4346 O PHE A 302 31.412 8.393 1.580 1.00 54.66 O -ATOM 4347 CB PHE A 302 32.157 6.028 3.753 1.00 51.64 C -ATOM 4348 CG PHE A 302 32.778 4.658 3.947 1.00 52.74 C -ATOM 4349 CD1 PHE A 302 32.890 3.750 2.875 1.00 52.55 C -ATOM 4350 CE1 PHE A 302 33.493 2.515 3.085 1.00 52.87 C -ATOM 4351 CZ PHE A 302 33.999 2.174 4.325 1.00 52.34 C -ATOM 4352 CD2 PHE A 302 33.283 4.287 5.207 1.00 53.20 C -ATOM 4353 CE2 PHE A 302 33.896 3.058 5.384 1.00 54.59 C -ATOM 4354 H PHE A 302 34.474 7.081 4.190 1.00 56.36 H -ATOM 4355 HA PHE A 302 32.939 6.466 1.810 1.00 60.33 H -ATOM 4356 HB3 PHE A 302 31.155 5.864 3.367 1.00 51.64 H -ATOM 4357 HB2 PHE A 302 32.030 6.510 4.723 1.00 51.64 H -ATOM 4358 HD1 PHE A 302 32.504 4.010 1.902 1.00 52.55 H -ATOM 4359 HE1 PHE A 302 33.592 1.786 2.303 1.00 52.87 H -ATOM 4360 HZ PHE A 302 34.475 1.218 4.473 1.00 52.34 H -ATOM 4361 HD2 PHE A 302 33.181 4.953 6.048 1.00 53.20 H -ATOM 4362 HE2 PHE A 302 34.285 2.785 6.353 1.00 54.59 H -ATOM 4363 N LEU A 303 32.221 9.213 3.539 1.00 57.36 N -ATOM 4364 CA LEU A 303 31.585 10.534 3.478 1.00 59.40 C -ATOM 4365 C LEU A 303 32.091 11.377 2.299 1.00 53.46 C -ATOM 4366 O LEU A 303 31.276 11.985 1.607 1.00 55.08 O -ATOM 4367 CB LEU A 303 31.801 11.299 4.803 1.00 61.23 C -ATOM 4368 CG LEU A 303 31.169 10.637 6.043 1.00 69.10 C -ATOM 4369 CD1 LEU A 303 31.504 11.427 7.321 1.00 68.73 C -ATOM 4370 CD2 LEU A 303 29.650 10.423 5.889 1.00 71.13 C -ATOM 4371 H LEU A 303 32.816 9.041 4.336 1.00 57.36 H -ATOM 4372 HA LEU A 303 30.518 10.375 3.317 1.00 59.40 H -ATOM 4373 HB3 LEU A 303 31.388 12.304 4.707 1.00 61.23 H -ATOM 4374 HB2 LEU A 303 32.868 11.437 4.974 1.00 61.23 H -ATOM 4375 HG LEU A 303 31.630 9.655 6.159 1.00 69.10 H -ATOM 4376 HD11 LEU A 303 31.642 10.754 8.166 1.00 68.73 H -ATOM 4377 HD12 LEU A 303 32.425 12.001 7.214 1.00 68.73 H -ATOM 4378 HD13 LEU A 303 30.716 12.134 7.585 1.00 68.73 H -ATOM 4379 HD21 LEU A 303 29.100 10.725 6.781 1.00 71.13 H -ATOM 4380 HD22 LEU A 303 29.230 10.987 5.058 1.00 71.13 H -ATOM 4381 HD23 LEU A 303 29.427 9.370 5.721 1.00 71.13 H -ATOM 4382 N GLU A 304 33.416 11.365 2.079 1.00 50.95 N -ATOM 4383 CA GLU A 304 34.094 12.050 0.980 1.00 57.68 C -ATOM 4384 C GLU A 304 33.716 11.502 -0.401 1.00 55.78 C -ATOM 4385 O GLU A 304 33.565 12.287 -1.334 1.00 51.72 O -ATOM 4386 CB GLU A 304 35.614 12.022 1.199 1.00 53.60 C -ATOM 4387 CG GLU A 304 36.053 12.988 2.322 1.00 61.74 C -ATOM 4388 CD GLU A 304 37.520 12.883 2.765 1.00 70.21 C -ATOM 4389 OE1 GLU A 304 38.249 11.993 2.270 1.00 82.80 O -ATOM 4390 OE2 GLU A 304 37.891 13.709 3.625 1.00 74.00 O1- -ATOM 4391 H GLU A 304 34.015 10.853 2.714 1.00 50.95 H -ATOM 4392 HA GLU A 304 33.784 13.091 1.020 1.00 57.68 H -ATOM 4393 HB3 GLU A 304 36.139 12.279 0.278 1.00 53.60 H -ATOM 4394 HB2 GLU A 304 35.911 11.003 1.442 1.00 53.60 H -ATOM 4395 HG3 GLU A 304 35.436 12.827 3.206 1.00 61.74 H -ATOM 4396 HG2 GLU A 304 35.863 14.013 2.003 1.00 61.74 H -ATOM 4397 N ALA A 305 33.514 10.178 -0.501 1.00 53.58 N -ATOM 4398 CA ALA A 305 32.994 9.539 -1.703 1.00 54.75 C -ATOM 4399 C ALA A 305 31.580 10.031 -2.046 1.00 54.80 C -ATOM 4400 O ALA A 305 31.335 10.346 -3.205 1.00 48.39 O -ATOM 4401 CB ALA A 305 33.022 8.017 -1.534 1.00 60.16 C -ATOM 4402 H ALA A 305 33.670 9.582 0.299 1.00 53.58 H -ATOM 4403 HA ALA A 305 33.656 9.798 -2.531 1.00 54.75 H -ATOM 4404 HB1 ALA A 305 32.693 7.521 -2.446 1.00 60.16 H -ATOM 4405 HB2 ALA A 305 34.028 7.664 -1.309 1.00 60.16 H -ATOM 4406 HB3 ALA A 305 32.374 7.689 -0.724 1.00 60.16 H -ATOM 4407 N VAL A 306 30.704 10.150 -1.034 1.00 47.43 N -ATOM 4408 CA VAL A 306 29.335 10.638 -1.195 1.00 53.46 C -ATOM 4409 C VAL A 306 29.264 12.129 -1.570 1.00 54.64 C -ATOM 4410 O VAL A 306 28.538 12.452 -2.508 1.00 54.77 O -ATOM 4411 CB VAL A 306 28.457 10.366 0.057 1.00 53.53 C -ATOM 4412 CG1 VAL A 306 27.073 11.052 0.027 1.00 52.74 C -ATOM 4413 CG2 VAL A 306 28.268 8.855 0.266 1.00 63.64 C -ATOM 4414 H VAL A 306 30.981 9.887 -0.099 1.00 47.43 H -ATOM 4415 HA VAL A 306 28.897 10.081 -2.026 1.00 53.46 H -ATOM 4416 HB VAL A 306 28.983 10.738 0.936 1.00 53.53 H -ATOM 4417 HG11 VAL A 306 26.411 10.651 0.794 1.00 52.74 H -ATOM 4418 HG12 VAL A 306 27.152 12.124 0.212 1.00 52.74 H -ATOM 4419 HG13 VAL A 306 26.587 10.921 -0.938 1.00 52.74 H -ATOM 4420 HG21 VAL A 306 27.713 8.647 1.179 1.00 63.64 H -ATOM 4421 HG22 VAL A 306 27.713 8.415 -0.562 1.00 63.64 H -ATOM 4422 HG23 VAL A 306 29.215 8.325 0.333 1.00 63.64 H -ATOM 4423 N ILE A 307 30.018 13.008 -0.881 1.00 57.79 N -ATOM 4424 CA ILE A 307 30.006 14.443 -1.188 1.00 67.71 C -ATOM 4425 C ILE A 307 30.557 14.745 -2.599 1.00 61.23 C -ATOM 4426 O ILE A 307 30.021 15.638 -3.249 1.00 68.41 O -ATOM 4427 CB ILE A 307 30.736 15.315 -0.121 1.00 63.45 C -ATOM 4428 CG1 ILE A 307 30.250 16.781 -0.152 1.00 67.01 C -ATOM 4429 CG2 ILE A 307 32.271 15.276 -0.212 1.00 67.10 C -ATOM 4430 CD1 ILE A 307 30.792 17.643 0.996 1.00 67.33 C -ATOM 4431 H ILE A 307 30.603 12.699 -0.115 1.00 57.79 H -ATOM 4432 HA ILE A 307 28.956 14.743 -1.189 1.00 67.71 H -ATOM 4433 HB ILE A 307 30.464 14.902 0.851 1.00 63.45 H -ATOM 4434 HG13 ILE A 307 29.160 16.808 -0.123 1.00 67.01 H -ATOM 4435 HG12 ILE A 307 30.534 17.247 -1.095 1.00 67.01 H -ATOM 4436 HG21 ILE A 307 32.738 15.676 0.687 1.00 67.10 H -ATOM 4437 HG22 ILE A 307 32.603 14.255 -0.320 1.00 67.10 H -ATOM 4438 HG23 ILE A 307 32.653 15.840 -1.062 1.00 67.10 H -ATOM 4439 HD11 ILE A 307 30.145 18.502 1.173 1.00 67.33 H -ATOM 4440 HD12 ILE A 307 30.851 17.080 1.926 1.00 67.33 H -ATOM 4441 HD13 ILE A 307 31.788 18.023 0.767 1.00 67.33 H -ATOM 4442 N GLN A 308 31.529 13.950 -3.088 1.00 63.71 N -ATOM 4443 CA GLN A 308 32.048 14.070 -4.453 1.00 61.81 C -ATOM 4444 C GLN A 308 31.012 13.693 -5.535 1.00 61.92 C -ATOM 4445 O GLN A 308 31.149 14.177 -6.655 1.00 57.24 O -ATOM 4446 CB GLN A 308 33.364 13.267 -4.594 1.00 60.70 C -ATOM 4447 CG GLN A 308 34.180 13.529 -5.885 1.00 67.70 C -ATOM 4448 CD GLN A 308 34.599 14.990 -6.109 1.00 65.45 C -ATOM 4449 OE1 GLN A 308 34.642 15.457 -7.244 1.00 68.98 O -ATOM 4450 NE2 GLN A 308 34.927 15.719 -5.041 1.00 48.93 N -ATOM 4451 H GLN A 308 31.925 13.218 -2.514 1.00 63.71 H -ATOM 4452 HA GLN A 308 32.271 15.127 -4.596 1.00 61.81 H -ATOM 4453 HB3 GLN A 308 33.147 12.202 -4.517 1.00 60.70 H -ATOM 4454 HB2 GLN A 308 34.004 13.487 -3.739 1.00 60.70 H -ATOM 4455 HG3 GLN A 308 33.624 13.184 -6.757 1.00 67.70 H -ATOM 4456 HG2 GLN A 308 35.088 12.926 -5.861 1.00 67.70 H -ATOM 4457 HE22 GLN A 308 35.213 16.680 -5.157 1.00 48.93 H -ATOM 4458 HE21 GLN A 308 34.895 15.318 -4.116 1.00 48.93 H -ATOM 4459 N LEU A 309 29.978 12.897 -5.196 1.00 62.91 N -ATOM 4460 CA LEU A 309 28.865 12.601 -6.107 1.00 69.02 C -ATOM 4461 C LEU A 309 27.877 13.769 -6.252 1.00 71.48 C -ATOM 4462 O LEU A 309 27.288 13.897 -7.324 1.00 78.55 O -ATOM 4463 CB LEU A 309 28.081 11.346 -5.665 1.00 69.53 C -ATOM 4464 CG LEU A 309 28.889 10.039 -5.643 1.00 65.92 C -ATOM 4465 CD1 LEU A 309 28.026 8.885 -5.114 1.00 68.42 C -ATOM 4466 CD2 LEU A 309 29.501 9.705 -7.010 1.00 64.29 C -ATOM 4467 H LEU A 309 29.904 12.534 -4.257 1.00 62.91 H -ATOM 4468 HA LEU A 309 29.275 12.416 -7.101 1.00 69.02 H -ATOM 4469 HB3 LEU A 309 27.234 11.205 -6.338 1.00 69.53 H -ATOM 4470 HB2 LEU A 309 27.641 11.511 -4.683 1.00 69.53 H -ATOM 4471 HG LEU A 309 29.714 10.158 -4.953 1.00 65.92 H -ATOM 4472 HD11 LEU A 309 28.370 7.919 -5.477 1.00 68.42 H -ATOM 4473 HD12 LEU A 309 28.054 8.854 -4.026 1.00 68.42 H -ATOM 4474 HD13 LEU A 309 26.984 8.994 -5.411 1.00 68.42 H -ATOM 4475 HD21 LEU A 309 29.790 8.658 -7.079 1.00 64.29 H -ATOM 4476 HD22 LEU A 309 28.811 9.914 -7.825 1.00 64.29 H -ATOM 4477 HD23 LEU A 309 30.400 10.296 -7.176 1.00 64.29 H -ATOM 4478 N LYS A 310 27.695 14.576 -5.190 1.00 71.69 N -ATOM 4479 CA LYS A 310 26.753 15.702 -5.154 1.00 79.72 C -ATOM 4480 C LYS A 310 27.139 16.847 -6.106 1.00 85.46 C -ATOM 4481 O LYS A 310 28.287 16.928 -6.544 1.00 77.47 O -ATOM 4482 CB LYS A 310 26.595 16.206 -3.699 1.00 71.00 C -ATOM 4483 CG LYS A 310 25.854 15.221 -2.780 1.00 85.59 C -ATOM 4484 CD LYS A 310 24.341 15.127 -3.070 1.00 97.79 C -ATOM 4485 CE LYS A 310 23.737 13.740 -2.796 1.00107.28 C -ATOM 4486 NZ LYS A 310 23.828 13.350 -1.378 1.00115.83 N1+ -ATOM 4487 H LYS A 310 28.240 14.424 -4.354 1.00 71.69 H -ATOM 4488 HA LYS A 310 25.797 15.316 -5.507 1.00 79.72 H -ATOM 4489 HB3 LYS A 310 26.053 17.152 -3.679 1.00 71.00 H -ATOM 4490 HB2 LYS A 310 27.577 16.428 -3.281 1.00 71.00 H -ATOM 4491 HG3 LYS A 310 26.004 15.519 -1.743 1.00 85.59 H -ATOM 4492 HG2 LYS A 310 26.316 14.237 -2.871 1.00 85.59 H -ATOM 4493 HD3 LYS A 310 24.121 15.403 -4.099 1.00 97.79 H -ATOM 4494 HD2 LYS A 310 23.821 15.872 -2.465 1.00 97.79 H -ATOM 4495 HE3 LYS A 310 24.235 12.995 -3.415 1.00107.28 H -ATOM 4496 HE2 LYS A 310 22.685 13.733 -3.084 1.00107.28 H -ATOM 4497 HZ1 LYS A 310 23.405 12.442 -1.244 1.00115.83 H -ATOM 4498 HZ2 LYS A 310 24.798 13.313 -1.100 1.00115.83 H -ATOM 4499 HZ3 LYS A 310 23.342 14.027 -0.808 1.00115.83 H -ATOM 4500 N NMA A 310A 26.157 17.710 -6.409 1.00 0.00 N -ATOM 4501 CA NMA A 310A 26.328 18.840 -7.311 1.00 0.00 C -ATOM 4502 H NMA A 310A 25.241 17.580 -6.006 1.00 0.00 H -ATOM 4503 1HA NMA A 310A 27.227 18.769 -7.925 1.00 0.00 H -ATOM 4504 2HA NMA A 310A 25.473 18.902 -7.983 1.00 0.00 H -ATOM 4505 3HA NMA A 310A 26.377 19.768 -6.742 1.00 0.00 H -TER 4506 NMA A 310A -HETATM 4507 O HOH S 2 10.079 12.368 -7.294 1.00 78.69 O -HETATM 4508 H1 HOH S 2 9.198 12.069 -6.920 1.00 78.69 H -HETATM 4509 H2 HOH S 2 10.812 12.108 -6.666 1.00 78.69 H -CONECT 1 4 5 6 -CONECT 4 1 -CONECT 5 1 -CONECT 6 1 -CONECT 714 717 718 719 -CONECT 717 714 -CONECT 718 714 -CONECT 719 714 -CONECT 2573 2576 2577 2578 -CONECT 2576 2573 -CONECT 2577 2573 -CONECT 2578 2573 -CONECT 2782 2785 2786 2787 -CONECT 2785 2782 -CONECT 2786 2782 -CONECT 2787 2782 -CONECT 4507 4508 4509 -CONECT 4508 4507 -CONECT 4509 4507 -END diff --git a/examples/protein-ligand-repex/cli/README.md b/examples/protein-ligand-repex/cli/README.md new file mode 100644 index 000000000..467971b61 --- /dev/null +++ b/examples/protein-ligand-repex/cli/README.md @@ -0,0 +1,24 @@ +# Run tyk2 protein-ligand example +The files in this directory are the input files needed to run a single transformation (edge) for an +alchemical relative binding free energy simulation using the perses command line interface (CLI). + +It runs an alchemical relative binding free energy calculation using replica exchange with `5 ns/replica`. + +To run the example: +```bash +perses-cli --yaml protein-ligand.yaml +``` + +Please run `perses-cli --help` for more details and options to run the simulation. + +The file `protein-ligand.yaml` has information on the different parameters to set up a replica exchange (repex) +simulation. + +## Scripts +The directory `scripts_utils` has different shell scripts that can help automating typical runs of a complete +alchemical network of transformations. These are only meant for illustrative purposes, adapt to your needs. + +* `run_star_map.sh`: Example script to run a star map network in serial. +* `submit-star-map-serial.sh`: Example script to submit an LSF scheduler job of a star map network in an HPC environment. +* `submit-dense-map.sh`: Example script to submit an LSF scheduler job of a dense map (all-to-all) network in an HPC environment. +* `cleanup.sh`: Example script to clean up results from a simulation, useful for restarting simulations from scratch. \ No newline at end of file diff --git a/examples/new-cli/template.yaml b/examples/protein-ligand-repex/cli/protein-ligand.yaml similarity index 79% rename from examples/new-cli/template.yaml rename to examples/protein-ligand-repex/cli/protein-ligand.yaml index 71f9c2641..b053662e6 100644 --- a/examples/new-cli/template.yaml +++ b/examples/protein-ligand-repex/cli/protein-ligand.yaml @@ -1,12 +1,12 @@ # Path to protein file -protein_pdb: ripk2_receptor.pdb +protein_pdb: tyk2_protein.pdb # Path to ligand SDF file -ligand_file: ligands.sdf +ligand_file: tyk2_ligands.sdf # Indices of old and new ligands within SDF file old_ligand_index: 0 -new_ligand_index: 1 +new_ligand_index: 3 # # Force fields @@ -23,8 +23,11 @@ forcefield_files: # Small molecule force field # Options include anything allowed by the openmmforcefields SystemGenerator -# e.g. one of ['openff-2.0.0', 'gaff-2.11'] -small_molecule_forcefield: openff-2.0.0 +# Examples for this parameter are 'openff-2.1.0', 'gaff-2.11' or 'espaloma-0.3.1' +small_molecule_forcefield: openff-2.1.0 + +# Solvent model +solvent_model: "tip3p" # # Simulation conditions @@ -32,7 +35,7 @@ small_molecule_forcefield: openff-2.0.0 # Simulation setup options solvent_padding: 9.0 # angstroms -pressure: 1 # atmsopheres +pressure: 1 # atmospheres temperature: 300 # kelvin timestep: 4 # femtoseconds ionic_strength: 0.15 # molar @@ -46,12 +49,13 @@ bond_expession: # Multi-state sampling scheme # One of ['repex', 'nonequilibrium', 'sams'] fe_type: repex -checkpoint_interval: 50 # number of iterations +checkpoint_interval: 100 # number of iterations +#offline-freq: 100 # Real time FE estimate analysis -- multiple of checkpoint interval (optional) # Number of iterations to run n_cycles: 5000 -# Number of integration stpes per iteration +# Number of integration steps per iteration n_steps_per_move_application: 250 # Number of alchemical intermediate states to use @@ -61,7 +65,7 @@ n_states: 12 n_equilibration_iterations: 0 # Location for storing trajectories -trajectory_directory: lig0to1 +trajectory_directory: lig0to3 # Prefix for trajectory files (project-specific name) trajectory_prefix: out @@ -78,6 +82,3 @@ phases: # Use geometry-derived mapping use_given_geometries: true given_geometries_tolerance: 0.4 # angstroms - -# Solvent model -solvent_model: "tip3p" diff --git a/examples/new-cli/cleanup.sh b/examples/protein-ligand-repex/cli/scripts_utils/cleanup.sh similarity index 100% rename from examples/new-cli/cleanup.sh rename to examples/protein-ligand-repex/cli/scripts_utils/cleanup.sh diff --git a/examples/new-cli/run_star_map.sh b/examples/protein-ligand-repex/cli/scripts_utils/run_star_map.sh similarity index 100% rename from examples/new-cli/run_star_map.sh rename to examples/protein-ligand-repex/cli/scripts_utils/run_star_map.sh diff --git a/examples/new-cli/submit-dense-map.sh b/examples/protein-ligand-repex/cli/scripts_utils/submit-dense-map.sh similarity index 94% rename from examples/new-cli/submit-dense-map.sh rename to examples/protein-ligand-repex/cli/scripts_utils/submit-dense-map.sh index 7a4450fda..0a22579e5 100644 --- a/examples/new-cli/submit-dense-map.sh +++ b/examples/protein-ligand-repex/cli/scripts_utils/submit-dense-map.sh @@ -1,6 +1,6 @@ #!/bin/bash -#BSUB -P "perses-ripk2" -#BSUB -J "perses-ripk2-1ns-[1-182]" +#BSUB -P "perses-tyk2" +#BSUB -J "perses-tyk2-5ns-[1-100]" #BSUB -n 1 #BSUB -R rusage[mem=8] #BSUB -R span[hosts=1] diff --git a/examples/new-cli/submit-star-map.sh b/examples/protein-ligand-repex/cli/scripts_utils/submit-star-map-serial.sh similarity index 93% rename from examples/new-cli/submit-star-map.sh rename to examples/protein-ligand-repex/cli/scripts_utils/submit-star-map-serial.sh index 1c72d6d10..f3d77aedc 100644 --- a/examples/new-cli/submit-star-map.sh +++ b/examples/protein-ligand-repex/cli/scripts_utils/submit-star-map-serial.sh @@ -1,6 +1,6 @@ #!/bin/bash -#BSUB -P "perses-ripk2" -#BSUB -J "perses-benchmark-rip2-5ns-[1-14]" +#BSUB -P "perses-tyk2" +#BSUB -J "perses-benchmark-tyk2-5ns-[1-14]" #BSUB -n 1 #BSUB -R rusage[mem=8] #BSUB -R span[hosts=1] diff --git a/examples/protein-ligand-repex/cli/tyk2_ligands.sdf b/examples/protein-ligand-repex/cli/tyk2_ligands.sdf new file mode 100644 index 000000000..5b3d5f2fe --- /dev/null +++ b/examples/protein-ligand-repex/cli/tyk2_ligands.sdf @@ -0,0 +1,2689 @@ +lig_ejm_54 + 3D + Schrodinger Suite 2022-3. + 37 38 0 0 1 0 999 V2000 + -4.7602 -2.7967 -16.4775 H 0 0 0 0 0 0 + -5.3578 -3.6575 -16.2147 C 0 0 0 0 0 0 + -6.7173 -3.5185 -15.8797 C 0 0 0 0 0 0 + -7.4848 -4.6454 -15.5162 C 0 0 0 0 0 0 + -6.8879 -5.9328 -15.4883 C 0 0 0 0 0 0 + -5.5234 -6.0640 -15.8525 C 0 0 0 0 0 0 + -4.7659 -4.9308 -16.2070 C 0 0 0 0 0 0 + -3.7225 -5.0393 -16.4690 H 0 0 0 0 0 0 + -4.7348 -7.5990 -15.8694 Cl 0 0 0 0 0 0 + -7.6913 -7.1293 -15.0548 C 0 0 0 0 0 0 + -8.1104 -7.2012 -13.9013 O 0 0 0 0 0 0 + -7.8794 -8.0487 -16.0173 N 0 0 0 0 0 0 + -7.3978 -7.8691 -16.8840 H 0 0 0 0 0 0 + -8.7120 -9.1989 -16.0189 C 0 0 0 0 0 0 + -9.5627 -9.5847 -14.9619 C 0 0 0 0 0 0 + -10.3712 -10.7186 -15.1360 C 0 0 0 0 0 0 + -10.3584 -11.4774 -16.2525 N 0 0 0 0 0 0 + -9.5337 -11.1357 -17.2710 C 0 0 0 0 0 0 + -8.7164 -9.9833 -17.1862 C 0 0 0 0 0 0 + -8.0973 -9.6795 -18.0140 H 0 0 0 0 0 0 + -9.5727 -11.9161 -18.4574 N 0 0 0 0 0 0 + -10.4238 -12.4536 -18.5581 H 0 0 0 0 0 0 + -8.6553 -12.0654 -19.4295 C 0 0 0 0 0 0 + -7.5631 -11.4966 -19.4761 O 0 0 0 0 0 0 + -9.0712 -12.9354 -20.3605 N 0 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+-0.617253380275747 + +> +-0 + +> +-1.93342468814675 + +> +-50.1463508605957 + +> +-8.30576133728027 + +> +0.568823582988235 + +> +0 + +> +-80.8880188268105 + +> +-58.452112197876 + +> +0.0368328206241131 + +> +1 + +> +3 + +> +-0 + +> +0.0940436998421653 + +> +snapped_core_restrain + +$$$$ diff --git a/examples/protein-ligand-repex/cli/tyk2_protein.pdb b/examples/protein-ligand-repex/cli/tyk2_protein.pdb new file mode 100644 index 000000000..cc91d4366 --- /dev/null +++ b/examples/protein-ligand-repex/cli/tyk2_protein.pdb @@ -0,0 +1,4997 @@ +HEADER TRANSFERASE/TRANSFERASE INHIBITOR 08-AUG-12 4GIH +TITLE TYK2 (JH1) IN COMPLEX WITH +TITLE 2 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL) +TITLE 3 AMINO]PYRIDIN-4-YL}BENZAMIDE +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 2.00 ANGSTROMS +REMARK 3 R VALUE : 0.188000 +REMARK 3 FREE R VALUE : 0.217000 +REMARK 4 4GIH COMPLIES WITH FORMAT V. 3.30, +REMARK 200 TEMPERATURE (KELVIN) : 173.00 +REMARK 200 PH : 6.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +SEQRES 1 A 290 ACE THR VAL PHE HIS LYS ARG TYR LEU LYS LYS ILE ARG +SEQRES 2 A 290 ASP LEU GLY GLU GLY HIS PHE GLY LYS VAL SER LEU TYR +SEQRES 3 A 290 CYS TYR ASP PRO THR ASN ASP GLY THR GLY GLU MET VAL +SEQRES 4 A 290 ALA VAL LYS ALA LEU LYS ALA ASP ALA GLY PRO GLN HIS +SEQRES 5 A 290 ARG SER GLY TRP LYS GLN GLU ILE ASP ILE LEU ARG THR +SEQRES 6 A 290 LEU TYR HIS GLU HIS ILE ILE LYS TYR LYS GLY CYS CYS +SEQRES 7 A 290 GLU ASP ALA GLY ALA ALA SER LEU GLN LEU VAL MET GLU +SEQRES 8 A 290 TYR VAL PRO LEU GLY SER LEU ARG ASP TYR LEU PRO ARG +SEQRES 9 A 290 HIS SER ILE GLY LEU ALA GLN LEU LEU LEU PHE ALA GLN +SEQRES 10 A 290 GLN ILE CYS GLU GLY MET ALA TYR LEU HIS ALA GLN HIS +SEQRES 11 A 290 TYR ILE HIS ARG ASN LEU ALA ALA ARG ASN VAL LEU LEU +SEQRES 12 A 290 ASP ASN ASP ARG LEU VAL LYS ILE GLY ASP PHE GLY LEU +SEQRES 13 A 290 ALA LYS ALA VAL PRO GLU GLY HIS GLU TYR TYR ARG VAL +SEQRES 14 A 290 ARG GLU ASP GLY ASP SER PRO VAL PHE TRP TYR ALA PRO +SEQRES 15 A 290 GLU CYS LEU LYS GLU TYR LYS PHE TYR TYR ALA SER ASP +SEQRES 16 A 290 VAL TRP SER PHE GLY VAL THR LEU TYR GLU LEU LEU THR +SEQRES 17 A 290 HIS CYS ASP SER SER GLN SER PRO PRO THR LYS PHE LEU +SEQRES 18 A 290 GLU LEU ILE GLY ILE ALA GLN GLY GLN MET THR VAL LEU +SEQRES 19 A 290 ARG LEU THR GLU LEU LEU GLU ARG GLY GLU ARG LEU PRO +SEQRES 20 A 290 ARG PRO ASP LYS CYS PRO ALA GLU VAL TYR HIS LEU MET +SEQRES 21 A 290 LYS ASN CYS TRP GLU THR GLU ALA SER PHE ARG PRO THR +SEQRES 22 A 290 PHE GLU ASN LEU ILE PRO ILE LEU LYS THR VAL HIS GLU +SEQRES 23 A 290 LYS TYR ARG NME +FORMUL 2 HOH *2(H2 0) +HELIX 1 1 HIS A 940 HIS A 940 1 +HELIX 2 2 ARG A 941 ARG A 941 1 +HELIX 3 3 SER A 942 SER A 942 1 +HELIX 4 4 GLY A 943 GLY A 943 1 +HELIX 5 5 TRP A 944 TRP A 944 1 +HELIX 6 6 LYS A 945 LYS A 945 1 +HELIX 7 7 GLN A 946 GLN A 946 1 +HELIX 8 8 GLU A 947 GLU A 947 1 +HELIX 9 9 ILE A 948 ILE A 948 1 +HELIX 10 10 ASP A 949 ASP A 949 1 +HELIX 11 11 ILE A 950 ILE A 950 1 +HELIX 12 12 LEU A 951 LEU A 951 1 +HELIX 13 13 ARG A 952 ARG A 952 1 +HELIX 14 14 THR A 953 THR A 953 1 +HELIX 15 15 LEU A 986 LEU A 986 1 +HELIX 16 16 ARG A 987 ARG A 987 1 +HELIX 17 17 ASP A 988 ASP A 988 1 +HELIX 18 18 TYR A 989 TYR A 989 1 +HELIX 19 19 LEU A 997 LEU A 997 1 +HELIX 20 20 ALA A 998 ALA A 998 1 +HELIX 21 21 GLN A 999 GLN A 999 1 +HELIX 22 22 LEU A 1000 LEU A 1000 1 +HELIX 23 23 LEU A 1001 LEU A 1001 1 +HELIX 24 24 LEU A 1002 LEU A 1002 1 +HELIX 25 25 PHE A 1003 PHE A 1003 1 +HELIX 26 26 ALA A 1004 ALA A 1004 1 +HELIX 27 27 GLN A 1005 GLN A 1005 1 +HELIX 28 28 GLN A 1006 GLN A 1006 1 +HELIX 29 29 ILE A 1007 ILE A 1007 1 +HELIX 30 30 CYS A 1008 CYS A 1008 1 +HELIX 31 31 GLU A 1009 GLU A 1009 1 +HELIX 32 32 GLY A 1010 GLY A 1010 1 +HELIX 33 33 MET A 1011 MET A 1011 1 +HELIX 34 34 ALA A 1012 ALA A 1012 1 +HELIX 35 35 TYR A 1013 TYR A 1013 1 +HELIX 36 36 LEU A 1014 LEU A 1014 1 +HELIX 37 37 HIS A 1015 HIS A 1015 1 +HELIX 38 38 ALA A 1016 ALA A 1016 1 +HELIX 39 39 TYR A 1080 TYR A 1080 1 +HELIX 40 40 ALA A 1081 ALA A 1081 1 +HELIX 41 41 SER A 1082 SER A 1082 1 +HELIX 42 42 ASP A 1083 ASP A 1083 1 +HELIX 43 43 VAL A 1084 VAL A 1084 1 +HELIX 44 44 TRP A 1085 TRP A 1085 1 +HELIX 45 45 SER A 1086 SER A 1086 1 +HELIX 46 46 PHE A 1087 PHE A 1087 1 +HELIX 47 47 GLY A 1088 GLY A 1088 1 +HELIX 48 48 VAL A 1089 VAL A 1089 1 +HELIX 49 49 THR A 1090 THR A 1090 1 +HELIX 50 50 LEU A 1091 LEU A 1091 1 +HELIX 51 51 TYR A 1092 TYR A 1092 1 +HELIX 52 52 GLU A 1093 GLU A 1093 1 +HELIX 53 53 LEU A 1094 LEU A 1094 1 +HELIX 54 54 LEU A 1095 LEU A 1095 1 +HELIX 55 55 LYS A 1107 LYS A 1107 1 +HELIX 56 56 PHE A 1108 PHE A 1108 1 +HELIX 57 57 LEU A 1109 LEU A 1109 1 +HELIX 58 58 GLU A 1110 GLU A 1110 1 +HELIX 59 59 LEU A 1111 LEU A 1111 1 +HELIX 60 60 ILE A 1112 ILE A 1112 1 +HELIX 61 61 THR A 1120 THR A 1120 1 +HELIX 62 62 VAL A 1121 VAL A 1121 1 +HELIX 63 63 LEU A 1122 LEU A 1122 1 +HELIX 64 64 ARG A 1123 ARG A 1123 1 +HELIX 65 65 LEU A 1124 LEU A 1124 1 +HELIX 66 66 THR A 1125 THR A 1125 1 +HELIX 67 67 GLU A 1126 GLU A 1126 1 +HELIX 68 68 LEU A 1127 LEU A 1127 1 +HELIX 69 69 LEU A 1128 LEU A 1128 1 +HELIX 70 70 GLU A 1129 GLU A 1129 1 +HELIX 71 71 GLU A 1143 GLU A 1143 1 +HELIX 72 72 VAL A 1144 VAL A 1144 1 +HELIX 73 73 TYR A 1145 TYR A 1145 1 +HELIX 74 74 HIS A 1146 HIS A 1146 1 +HELIX 75 75 LEU A 1147 LEU A 1147 1 +HELIX 76 76 MET A 1148 MET A 1148 1 +HELIX 77 77 LYS A 1149 LYS A 1149 1 +HELIX 78 78 ASN A 1150 ASN A 1150 1 +HELIX 79 79 CYS A 1151 CYS A 1151 1 +HELIX 80 80 PHE A 1162 PHE A 1162 1 +HELIX 81 81 GLU A 1163 GLU A 1163 1 +HELIX 82 82 ASN A 1164 ASN A 1164 1 +HELIX 83 83 LEU A 1165 LEU A 1165 1 +HELIX 84 84 ILE A 1166 ILE A 1166 1 +HELIX 85 85 PRO A 1167 PRO A 1167 1 +HELIX 86 86 ILE A 1168 ILE A 1168 1 +HELIX 87 87 LEU A 1169 LEU A 1169 1 +HELIX 88 88 LYS A 1170 LYS A 1170 1 +HELIX 89 89 THR A 1171 THR A 1171 1 +HELIX 90 90 VAL A 1172 VAL A 1172 1 +HELIX 91 91 HIS A 1173 HIS A 1173 1 +HELIX 92 92 GLU A 1174 GLU A 1174 1 +HELIX 93 93 LYS A 1175 LYS A 1175 1 +HELIX 94 94 TYR A 1176 TYR A 1176 1 +TURN 1 1 THR A 890 THR A 890 +TURN 2 2 VAL A 891 VAL A 891 +TURN 3 3 HIS A 893 HIS A 893 +TURN 4 4 LYS A 894 LYS A 894 +TURN 5 5 ARG A 895 ARG A 895 +TURN 6 6 TYR A 896 TYR A 896 +TURN 7 7 GLY A 906 GLY A 906 +TURN 8 8 HIS A 907 HIS A 907 +TURN 9 9 PHE A 908 PHE A 908 +TURN 10 10 GLY A 909 GLY A 909 +TURN 11 11 ASP A 917 ASP A 917 +TURN 12 12 PRO A 918 PRO A 918 +TURN 13 13 THR A 919 THR A 919 +TURN 14 14 ASN A 920 ASN A 920 +TURN 15 15 ASP A 921 ASP A 921 +TURN 16 16 GLY A 922 GLY A 922 +TURN 17 17 THR A 923 THR A 923 +TURN 18 18 GLY A 924 GLY A 924 +TURN 19 19 ALA A 931 ALA A 931 +TURN 20 20 LEU A 932 LEU A 932 +TURN 21 21 LYS A 933 LYS A 933 +TURN 22 22 ALA A 934 ALA A 934 +TURN 23 23 ASP A 935 ASP A 935 +TURN 24 24 ALA A 936 ALA A 936 +TURN 25 25 GLY A 937 GLY A 937 +TURN 26 26 PRO A 938 PRO A 938 +TURN 27 27 GLN A 939 GLN A 939 +TURN 28 28 LEU A 954 LEU A 954 +TURN 29 29 TYR A 955 TYR A 955 +TURN 30 30 HIS A 956 HIS A 956 +TURN 31 31 GLU A 957 GLU A 957 +TURN 32 32 HIS A 958 HIS A 958 +TURN 33 33 ILE A 959 ILE A 959 +TURN 34 34 ILE A 960 ILE A 960 +TURN 35 35 LYS A 961 LYS A 961 +TURN 36 36 ALA A 969 ALA A 969 +TURN 37 37 GLY A 970 GLY A 970 +TURN 38 38 ALA A 971 ALA A 971 +TURN 39 39 ALA A 972 ALA A 972 +TURN 40 40 TYR A 980 TYR A 980 +TURN 41 41 VAL A 981 VAL A 981 +TURN 42 42 PRO A 982 PRO A 982 +TURN 43 43 LEU A 983 LEU A 983 +TURN 44 44 LEU A 990 LEU A 990 +TURN 45 45 PRO A 991 PRO A 991 +TURN 46 46 ARG A 992 ARG A 992 +TURN 47 47 HIS A 993 HIS A 993 +TURN 48 48 SER A 994 SER A 994 +TURN 49 49 ILE A 995 ILE A 995 +TURN 50 50 GLY A 996 GLY A 996 +TURN 51 51 GLN A1017 GLN A1017 +TURN 52 52 HIS A1018 HIS A1018 +TURN 53 53 HIS A1021 HIS A1021 +TURN 54 54 ARG A1022 ARG A1022 +TURN 55 55 ASN A1023 ASN A1023 +TURN 56 56 LEU A1024 LEU A1024 +TURN 57 57 ALA A1025 ALA A1025 +TURN 58 58 ALA A1026 ALA A1026 +TURN 59 59 ARG A1027 ARG A1027 +TURN 60 60 ASN A1028 ASN A1028 +TURN 61 61 ASP A1034 ASP A1034 +TURN 62 62 ARG A1035 ARG A1035 +TURN 63 63 GLY A1040 GLY A1040 +TURN 64 64 ASP A1041 ASP A1041 +TURN 65 65 PHE A1042 PHE A1042 +TURN 66 66 GLY A1043 GLY A1043 +TURN 67 67 LEU A1044 LEU A1044 +TURN 68 68 ALA A1045 ALA A1045 +TURN 69 69 VAL A1048 VAL A1048 +TURN 70 70 PRO A1049 PRO A1049 +TURN 71 71 GLU A1050 GLU A1050 +TURN 72 72 GLY A1051 GLY A1051 +TURN 73 73 HIS A1052 HIS A1052 +TURN 74 74 GLU A1053 GLU A1053 +TURN 75 75 VAL A1057 VAL A1057 +TURN 76 76 ARG A1058 ARG A1058 +TURN 77 77 GLU A1059 GLU A1059 +TURN 78 78 ASP A1060 ASP A1060 +TURN 79 79 GLY A1061 GLY A1061 +TURN 80 80 ASP A1062 ASP A1062 +TURN 81 81 SER A1063 SER A1063 +TURN 82 82 PRO A1064 PRO A1064 +TURN 83 83 VAL A1065 VAL A1065 +TURN 84 84 PHE A1066 PHE A1066 +TURN 85 85 TRP A1067 TRP A1067 +TURN 86 86 TYR A1068 TYR A1068 +TURN 87 87 ALA A1069 ALA A1069 +TURN 88 88 PRO A1070 PRO A1070 +TURN 89 89 GLU A1071 GLU A1071 +TURN 90 90 CYS A1072 CYS A1072 +TURN 91 91 LEU A1073 LEU A1073 +TURN 92 92 LYS A1074 LYS A1074 +TURN 93 93 GLU A1075 GLU A1075 +TURN 94 94 TYR A1076 TYR A1076 +TURN 95 95 THR A1096 THR A1096 +TURN 96 96 HIS A1097 HIS A1097 +TURN 97 97 CYS A1098 CYS A1098 +TURN 98 98 ASP A1099 ASP A1099 +TURN 99 99 SER A1100 SER A1100 +TURN 100 100 SER A1101 SER A1101 +TURN 101 101 GLN A1102 GLN A1102 +TURN 102 102 SER A1103 SER A1103 +TURN 103 103 PRO A1104 PRO A1104 +TURN 104 104 PRO A1105 PRO A1105 +TURN 105 105 THR A1106 THR A1106 +TURN 106 106 GLY A1113 GLY A1113 +TURN 107 107 ILE A1114 ILE A1114 +TURN 108 108 ALA A1115 ALA A1115 +TURN 109 109 GLN A1116 GLN A1116 +TURN 110 110 GLY A1117 GLY A1117 +TURN 111 111 GLN A1118 GLN A1118 +TURN 112 112 MET A1119 MET A1119 +TURN 113 113 ARG A1130 ARG A1130 +TURN 114 114 GLY A1131 GLY A1131 +TURN 115 115 GLU A1132 GLU A1132 +TURN 116 116 ARG A1133 ARG A1133 +TURN 117 117 LEU A1134 LEU A1134 +TURN 118 118 PRO A1135 PRO A1135 +TURN 119 119 ARG A1136 ARG A1136 +TURN 120 120 PRO A1137 PRO A1137 +TURN 121 121 ASP A1138 ASP A1138 +TURN 122 122 LYS A1139 LYS A1139 +TURN 123 123 CYS A1140 CYS A1140 +TURN 124 124 PRO A1141 PRO A1141 +TURN 125 125 ALA A1142 ALA A1142 +TURN 126 126 TRP A1152 TRP A1152 +TURN 127 127 GLU A1153 GLU A1153 +TURN 128 128 THR A1154 THR A1154 +TURN 129 129 GLU A1155 GLU A1155 +TURN 130 130 ALA A1156 ALA A1156 +TURN 131 131 SER A1157 SER A1157 +TURN 132 132 PHE A1158 PHE A1158 +TURN 133 133 ARG A1159 ARG A1159 +TURN 134 134 PRO A1160 PRO A1160 +TURN 135 135 THR A1161 THR A1161 +TURN 136 136 ARG A1177 ARG A1177 +SHEET 1 1 1 PHE A 892 PHE A 892 0 +SHEET 1 2 1 LEU A 897 LEU A 897 0 +SHEET 1 3 1 LYS A 898 LYS A 898 0 +SHEET 1 4 1 LYS A 899 LYS A 899 0 +SHEET 1 5 1 ILE A 900 ILE A 900 0 +SHEET 1 6 1 ARG A 901 ARG A 901 0 +SHEET 1 7 1 ASP A 902 ASP A 902 0 +SHEET 1 8 1 LEU A 903 LEU A 903 0 +SHEET 1 9 1 GLY A 904 GLY A 904 0 +SHEET 1 10 1 GLU A 905 GLU A 905 0 +SHEET 1 11 1 LYS A 910 LYS A 910 0 +SHEET 1 12 1 VAL A 911 VAL A 911 0 +SHEET 1 13 1 SER A 912 SER A 912 0 +SHEET 1 14 1 LEU A 913 LEU A 913 0 +SHEET 1 15 1 TYR A 914 TYR A 914 0 +SHEET 1 16 1 CYS A 915 CYS A 915 0 +SHEET 1 17 1 TYR A 916 TYR A 916 0 +SHEET 1 18 1 GLU A 925 GLU A 925 0 +SHEET 1 19 1 MET A 926 MET A 926 0 +SHEET 1 20 1 VAL A 927 VAL A 927 0 +SHEET 1 21 1 ALA A 928 ALA A 928 0 +SHEET 1 22 1 VAL A 929 VAL A 929 0 +SHEET 1 23 1 LYS A 930 LYS A 930 0 +SHEET 1 24 1 TYR A 962 TYR A 962 0 +SHEET 1 25 1 LYS A 963 LYS A 963 0 +SHEET 1 26 1 GLY A 964 GLY A 964 0 +SHEET 1 27 1 CYS A 965 CYS A 965 0 +SHEET 1 28 1 CYS A 966 CYS A 966 0 +SHEET 1 29 1 GLU A 967 GLU A 967 0 +SHEET 1 30 1 ASP A 968 ASP A 968 0 +SHEET 1 31 1 SER A 973 SER A 973 0 +SHEET 1 32 1 LEU A 974 LEU A 974 0 +SHEET 1 33 1 GLN A 975 GLN A 975 0 +SHEET 1 34 1 LEU A 976 LEU A 976 0 +SHEET 1 35 1 VAL A 977 VAL A 977 0 +SHEET 1 36 1 MET A 978 MET A 978 0 +SHEET 1 37 1 GLU A 979 GLU A 979 0 +SHEET 1 38 1 GLY A 984 GLY A 984 0 +SHEET 1 39 1 SER A 985 SER A 985 0 +SHEET 1 40 1 TYR A1019 TYR A1019 0 +SHEET 1 41 1 ILE A1020 ILE A1020 0 +SHEET 1 42 1 VAL A1029 VAL A1029 0 +SHEET 1 43 1 LEU A1030 LEU A1030 0 +SHEET 1 44 1 LEU A1031 LEU A1031 0 +SHEET 1 45 1 ASP A1032 ASP A1032 0 +SHEET 1 46 1 ASN A1033 ASN A1033 0 +SHEET 1 47 1 LEU A1036 LEU A1036 0 +SHEET 1 48 1 VAL A1037 VAL A1037 0 +SHEET 1 49 1 LYS A1038 LYS A1038 0 +SHEET 1 50 1 ILE A1039 ILE A1039 0 +SHEET 1 51 1 LYS A1046 LYS A1046 0 +SHEET 1 52 1 ALA A1047 ALA A1047 0 +SHEET 1 53 1 TYR A1054 TYR A1054 0 +SHEET 1 54 1 TYR A1055 TYR A1055 0 +SHEET 1 55 1 ARG A1056 ARG A1056 0 +SHEET 1 56 1 LYS A1077 LYS A1077 0 +SHEET 1 57 1 PHE A1078 PHE A1078 0 +SHEET 1 58 1 TYR A1079 TYR A1079 0 +CRYST1 36.165 74.378 105.855 90.00 90.00 90.00 P 21 21 21 4 +HETATM 1 CH3 ACE A 889 -15.732 -12.861 4.218 1.00 0.00 C +HETATM 2 C ACE A 889 -15.276 -14.194 3.635 1.00 0.00 C +HETATM 3 O ACE A 889 -14.654 -14.989 4.340 1.00 0.00 O +HETATM 4 H1 ACE A 889 -16.009 -12.980 5.266 1.00 0.00 H +HETATM 5 H2 ACE A 889 -14.926 -12.130 4.156 1.00 0.00 H +HETATM 6 H3 ACE A 889 -16.597 -12.470 3.681 1.00 0.00 H +ATOM 7 N THR A 890 -15.597 -14.428 2.352 1.00 62.43 N +ATOM 8 CA THR A 890 -15.253 -15.635 1.596 1.00 60.76 C +ATOM 9 C THR A 890 -13.728 -15.808 1.437 1.00 61.63 C +ATOM 10 O THR A 890 -13.057 -14.866 1.010 1.00 59.62 O +ATOM 11 CB THR A 890 -15.877 -15.599 0.174 1.00 68.55 C +ATOM 12 OG1 THR A 890 -17.274 -15.403 0.277 1.00 68.98 O +ATOM 13 CG2 THR A 890 -15.641 -16.864 -0.673 1.00 67.10 C +ATOM 14 H THR A 890 -16.130 -13.740 1.841 1.00 62.43 H +ATOM 15 HA THR A 890 -15.657 -16.493 2.137 1.00 60.76 H +ATOM 16 HB THR A 890 -15.485 -14.740 -0.372 1.00 68.55 H +ATOM 17 HG1 THR A 890 -17.659 -15.483 -0.599 1.00 68.98 H +ATOM 18 HG21 THR A 890 -16.174 -16.812 -1.622 1.00 67.10 H +ATOM 19 HG22 THR A 890 -14.586 -17.005 -0.908 1.00 67.10 H +ATOM 20 HG23 THR A 890 -15.985 -17.757 -0.150 1.00 67.10 H +ATOM 21 N VAL A 891 -13.227 -17.004 1.791 1.00 57.37 N +ATOM 22 CA VAL A 891 -11.803 -17.336 1.789 1.00 55.39 C +ATOM 23 C VAL A 891 -11.483 -18.438 0.759 1.00 56.21 C +ATOM 24 O VAL A 891 -12.251 -19.388 0.600 1.00 57.24 O +ATOM 25 CB VAL A 891 -11.320 -17.760 3.208 1.00 60.85 C +ATOM 26 CG1 VAL A 891 -11.950 -19.062 3.744 1.00 62.96 C +ATOM 27 CG2 VAL A 891 -9.783 -17.836 3.315 1.00 59.88 C +ATOM 28 H VAL A 891 -13.848 -17.732 2.114 1.00 57.37 H +ATOM 29 HA VAL A 891 -11.234 -16.448 1.522 1.00 55.39 H +ATOM 30 HB VAL A 891 -11.633 -16.964 3.886 1.00 60.85 H +ATOM 31 HG11 VAL A 891 -11.669 -19.228 4.784 1.00 62.96 H +ATOM 32 HG12 VAL A 891 -13.039 -19.023 3.705 1.00 62.96 H +ATOM 33 HG13 VAL A 891 -11.625 -19.938 3.181 1.00 62.96 H +ATOM 34 HG21 VAL A 891 -9.471 -17.998 4.347 1.00 59.88 H +ATOM 35 HG22 VAL A 891 -9.371 -18.653 2.722 1.00 59.88 H +ATOM 36 HG23 VAL A 891 -9.317 -16.911 2.976 1.00 59.88 H +ATOM 37 N PHE A 892 -10.333 -18.266 0.092 1.00 49.19 N +ATOM 38 CA PHE A 892 -9.737 -19.177 -0.882 1.00 47.07 C +ATOM 39 C PHE A 892 -8.380 -19.651 -0.339 1.00 52.74 C +ATOM 40 O PHE A 892 -7.608 -18.823 0.145 1.00 53.11 O +ATOM 41 CB PHE A 892 -9.548 -18.421 -2.218 1.00 45.10 C +ATOM 42 CG PHE A 892 -10.811 -18.198 -3.035 1.00 44.18 C +ATOM 43 CD1 PHE A 892 -11.105 -19.046 -4.121 1.00 44.87 C +ATOM 44 CD2 PHE A 892 -11.759 -17.226 -2.652 1.00 45.07 C +ATOM 45 CE1 PHE A 892 -12.296 -18.906 -4.820 1.00 45.27 C +ATOM 46 CE2 PHE A 892 -12.948 -17.107 -3.359 1.00 46.87 C +ATOM 47 CZ PHE A 892 -13.217 -17.942 -4.436 1.00 44.38 C +ATOM 48 H PHE A 892 -9.787 -17.437 0.287 1.00 49.19 H +ATOM 49 HA PHE A 892 -10.372 -20.049 -1.045 1.00 47.07 H +ATOM 50 HB3 PHE A 892 -8.823 -18.940 -2.848 1.00 45.10 H +ATOM 51 HB2 PHE A 892 -9.118 -17.442 -2.013 1.00 45.10 H +ATOM 52 HD1 PHE A 892 -10.397 -19.800 -4.420 1.00 44.87 H +ATOM 53 HD2 PHE A 892 -11.571 -16.579 -1.808 1.00 45.07 H +ATOM 54 HE1 PHE A 892 -12.510 -19.556 -5.656 1.00 45.27 H +ATOM 55 HE2 PHE A 892 -13.676 -16.372 -3.060 1.00 46.87 H +ATOM 56 HZ PHE A 892 -14.150 -17.846 -4.972 1.00 44.38 H +ATOM 57 N HIS A 893 -8.098 -20.960 -0.436 1.00 50.80 N +ATOM 58 CA HIS A 893 -6.830 -21.547 0.015 1.00 51.86 C +ATOM 59 C HIS A 893 -5.856 -21.663 -1.167 1.00 53.50 C +ATOM 60 O HIS A 893 -6.231 -22.207 -2.207 1.00 52.26 O +ATOM 61 CB HIS A 893 -7.080 -22.919 0.673 1.00 55.68 C +ATOM 62 CG HIS A 893 -8.193 -22.952 1.693 1.00 61.81 C +ATOM 63 ND1 HIS A 893 -9.449 -23.503 1.418 1.00 65.50 N +ATOM 64 CD2 HIS A 893 -8.186 -22.487 2.991 1.00 65.19 C +ATOM 65 CE1 HIS A 893 -10.146 -23.337 2.535 1.00 67.02 C +ATOM 66 NE2 HIS A 893 -9.446 -22.742 3.502 1.00 67.16 N +ATOM 67 H HIS A 893 -8.771 -21.595 -0.841 1.00 50.80 H +ATOM 68 HA HIS A 893 -6.384 -20.905 0.779 1.00 51.86 H +ATOM 69 HB3 HIS A 893 -6.171 -23.240 1.179 1.00 55.68 H +ATOM 70 HB2 HIS A 893 -7.293 -23.672 -0.086 1.00 55.68 H +ATOM 71 HD2 HIS A 893 -7.414 -22.001 3.570 1.00 65.19 H +ATOM 72 HE1 HIS A 893 -11.172 -23.653 2.649 1.00 67.02 H +ATOM 73 HE2 HIS A 893 -9.778 -22.515 4.429 1.00 67.16 H +ATOM 74 N LYS A 894 -4.617 -21.164 -0.991 1.00 50.22 N +ATOM 75 CA LYS A 894 -3.605 -21.102 -2.056 1.00 49.02 C +ATOM 76 C LYS A 894 -3.096 -22.481 -2.531 1.00 53.09 C +ATOM 77 O LYS A 894 -2.652 -22.592 -3.673 1.00 51.68 O +ATOM 78 CB LYS A 894 -2.446 -20.167 -1.639 1.00 52.12 C +ATOM 79 CG LYS A 894 -1.602 -19.700 -2.842 1.00 67.25 C +ATOM 80 CD LYS A 894 -0.572 -18.609 -2.519 1.00 79.06 C +ATOM 81 CE LYS A 894 0.104 -18.102 -3.806 1.00 86.18 C +ATOM 82 NZ LYS A 894 1.179 -17.133 -3.536 1.00 95.28 N1+ +ATOM 83 H LYS A 894 -4.369 -20.732 -0.112 1.00 50.22 H +ATOM 84 HA LYS A 894 -4.098 -20.647 -2.917 1.00 49.02 H +ATOM 85 HB3 LYS A 894 -1.817 -20.640 -0.883 1.00 52.12 H +ATOM 86 HB2 LYS A 894 -2.858 -19.278 -1.165 1.00 52.12 H +ATOM 87 HG3 LYS A 894 -2.270 -19.333 -3.622 1.00 67.25 H +ATOM 88 HG2 LYS A 894 -1.073 -20.550 -3.274 1.00 67.25 H +ATOM 89 HD3 LYS A 894 0.174 -19.011 -1.832 1.00 79.06 H +ATOM 90 HD2 LYS A 894 -1.059 -17.784 -1.996 1.00 79.06 H +ATOM 91 HE3 LYS A 894 -0.634 -17.630 -4.458 1.00 86.18 H +ATOM 92 HE2 LYS A 894 0.533 -18.936 -4.361 1.00 86.18 H +ATOM 93 HZ1 LYS A 894 1.904 -17.574 -2.991 1.00 95.28 H +ATOM 94 HZ2 LYS A 894 1.567 -16.797 -4.405 1.00 95.28 H +ATOM 95 HZ3 LYS A 894 0.817 -16.347 -3.008 1.00 95.28 H +ATOM 96 N ARG A 895 -3.225 -23.513 -1.679 1.00 51.74 N +ATOM 97 CA ARG A 895 -2.945 -24.923 -1.981 1.00 52.94 C +ATOM 98 C ARG A 895 -3.830 -25.521 -3.100 1.00 55.31 C +ATOM 99 O ARG A 895 -3.429 -26.518 -3.700 1.00 55.61 O +ATOM 100 CB ARG A 895 -3.065 -25.740 -0.673 1.00 57.62 C +ATOM 101 CG ARG A 895 -4.465 -25.710 -0.027 1.00 70.70 C +ATOM 102 CD ARG A 895 -4.563 -26.513 1.278 1.00 85.20 C +ATOM 103 NE ARG A 895 -5.852 -26.272 1.954 1.00 97.62 N +ATOM 104 CZ ARG A 895 -6.489 -27.062 2.839 1.00116.87 C +ATOM 105 NH1 ARG A 895 -5.989 -28.241 3.242 1.00109.22 N +ATOM 106 NH2 ARG A 895 -7.664 -26.652 3.334 1.00103.80 N1+ +ATOM 107 H ARG A 895 -3.600 -23.330 -0.759 1.00 51.74 H +ATOM 108 HA ARG A 895 -1.910 -24.981 -2.324 1.00 52.94 H +ATOM 109 HB3 ARG A 895 -2.339 -25.356 0.045 1.00 57.62 H +ATOM 110 HB2 ARG A 895 -2.773 -26.775 -0.861 1.00 57.62 H +ATOM 111 HG3 ARG A 895 -5.144 -26.181 -0.737 1.00 70.70 H +ATOM 112 HG2 ARG A 895 -4.833 -24.694 0.101 1.00 70.70 H +ATOM 113 HD3 ARG A 895 -3.704 -26.359 1.932 1.00 85.20 H +ATOM 114 HD2 ARG A 895 -4.565 -27.568 1.003 1.00 85.20 H +ATOM 115 HE ARG A 895 -6.304 -25.406 1.702 1.00 97.62 H +ATOM 116 HH12 ARG A 895 -6.492 -28.816 3.903 1.00109.22 H +ATOM 117 HH11 ARG A 895 -5.102 -28.562 2.882 1.00109.22 H +ATOM 118 HH22 ARG A 895 -8.172 -27.228 3.989 1.00103.80 H +ATOM 119 HH21 ARG A 895 -8.068 -25.776 3.034 1.00103.80 H +ATOM 120 N TYR A 896 -5.001 -24.914 -3.356 1.00 49.98 N +ATOM 121 CA TYR A 896 -5.957 -25.336 -4.380 1.00 49.28 C +ATOM 122 C TYR A 896 -5.911 -24.458 -5.644 1.00 50.16 C +ATOM 123 O TYR A 896 -6.506 -24.854 -6.645 1.00 48.17 O +ATOM 124 CB TYR A 896 -7.373 -25.345 -3.772 1.00 51.36 C +ATOM 125 CG TYR A 896 -7.594 -26.245 -2.564 1.00 55.87 C +ATOM 126 CD1 TYR A 896 -7.000 -27.525 -2.485 1.00 59.63 C +ATOM 127 CD2 TYR A 896 -8.450 -25.816 -1.527 1.00 57.59 C +ATOM 128 CE1 TYR A 896 -7.271 -28.369 -1.391 1.00 63.33 C +ATOM 129 CE2 TYR A 896 -8.715 -26.657 -0.430 1.00 61.39 C +ATOM 130 CZ TYR A 896 -8.133 -27.937 -0.365 1.00 71.07 C +ATOM 131 OH TYR A 896 -8.409 -28.761 0.686 1.00 74.22 O +ATOM 132 H TYR A 896 -5.265 -24.098 -2.819 1.00 49.98 H +ATOM 133 HA TYR A 896 -5.725 -26.346 -4.716 1.00 49.28 H +ATOM 134 HB3 TYR A 896 -8.104 -25.636 -4.527 1.00 51.36 H +ATOM 135 HB2 TYR A 896 -7.628 -24.327 -3.483 1.00 51.36 H +ATOM 136 HD1 TYR A 896 -6.355 -27.887 -3.271 1.00 59.63 H +ATOM 137 HD2 TYR A 896 -8.919 -24.844 -1.575 1.00 57.59 H +ATOM 138 HE1 TYR A 896 -6.824 -29.351 -1.350 1.00 63.33 H +ATOM 139 HE2 TYR A 896 -9.378 -26.321 0.355 1.00 61.39 H +ATOM 140 HH TYR A 896 -8.011 -29.630 0.597 1.00 74.22 H +ATOM 141 N LEU A 897 -5.203 -23.315 -5.600 1.00 46.72 N +ATOM 142 CA LEU A 897 -5.006 -22.413 -6.735 1.00 44.74 C +ATOM 143 C LEU A 897 -3.856 -22.916 -7.627 1.00 48.16 C +ATOM 144 O LEU A 897 -2.690 -22.749 -7.267 1.00 48.59 O +ATOM 145 CB LEU A 897 -4.717 -20.985 -6.204 1.00 44.20 C +ATOM 146 CG LEU A 897 -5.926 -20.218 -5.624 1.00 48.88 C +ATOM 147 CD1 LEU A 897 -5.488 -18.975 -4.826 1.00 51.85 C +ATOM 148 CD2 LEU A 897 -6.961 -19.830 -6.699 1.00 47.58 C +ATOM 149 H LEU A 897 -4.713 -23.068 -4.752 1.00 46.72 H +ATOM 150 HA LEU A 897 -5.911 -22.397 -7.341 1.00 44.74 H +ATOM 151 HB3 LEU A 897 -4.298 -20.370 -6.995 1.00 44.20 H +ATOM 152 HB2 LEU A 897 -3.933 -21.049 -5.448 1.00 44.20 H +ATOM 153 HG LEU A 897 -6.408 -20.885 -4.910 1.00 48.88 H +ATOM 154 HD11 LEU A 897 -5.824 -19.063 -3.794 1.00 51.85 H +ATOM 155 HD12 LEU A 897 -4.405 -18.849 -4.811 1.00 51.85 H +ATOM 156 HD13 LEU A 897 -5.912 -18.052 -5.222 1.00 51.85 H +ATOM 157 HD21 LEU A 897 -7.930 -19.630 -6.243 1.00 47.58 H +ATOM 158 HD22 LEU A 897 -6.662 -18.930 -7.236 1.00 47.58 H +ATOM 159 HD23 LEU A 897 -7.112 -20.606 -7.447 1.00 47.58 H +ATOM 160 N LYS A 898 -4.212 -23.500 -8.785 1.00 44.15 N +ATOM 161 CA LYS A 898 -3.281 -23.916 -9.836 1.00 44.11 C +ATOM 162 C LYS A 898 -3.163 -22.788 -10.872 1.00 46.50 C +ATOM 163 O LYS A 898 -4.150 -22.501 -11.547 1.00 45.72 O +ATOM 164 CB LYS A 898 -3.795 -25.205 -10.520 1.00 48.28 C +ATOM 165 CG LYS A 898 -3.567 -26.517 -9.747 1.00 70.59 C +ATOM 166 CD LYS A 898 -4.431 -26.693 -8.488 1.00 82.83 C +ATOM 167 CE LYS A 898 -4.401 -28.143 -7.978 1.00 97.68 C +ATOM 168 NZ LYS A 898 -5.195 -28.319 -6.751 1.00107.26 N1+ +ATOM 169 H LYS A 898 -5.194 -23.613 -9.002 1.00 44.15 H +ATOM 170 HA LYS A 898 -2.295 -24.118 -9.411 1.00 44.11 H +ATOM 171 HB3 LYS A 898 -3.260 -25.323 -11.463 1.00 48.28 H +ATOM 172 HB2 LYS A 898 -4.846 -25.106 -10.796 1.00 48.28 H +ATOM 173 HG3 LYS A 898 -2.514 -26.604 -9.479 1.00 70.59 H +ATOM 174 HG2 LYS A 898 -3.768 -27.344 -10.428 1.00 70.59 H +ATOM 175 HD3 LYS A 898 -5.455 -26.383 -8.703 1.00 82.83 H +ATOM 176 HD2 LYS A 898 -4.062 -26.029 -7.706 1.00 82.83 H +ATOM 177 HE3 LYS A 898 -3.375 -28.449 -7.772 1.00 97.68 H +ATOM 178 HE2 LYS A 898 -4.793 -28.817 -8.740 1.00 97.68 H +ATOM 179 HZ1 LYS A 898 -4.831 -27.721 -6.023 1.00107.26 H +ATOM 180 HZ2 LYS A 898 -6.163 -28.083 -6.930 1.00107.26 H +ATOM 181 HZ3 LYS A 898 -5.142 -29.283 -6.452 1.00107.26 H +ATOM 182 N LYS A 899 -1.976 -22.168 -10.979 1.00 42.86 N +ATOM 183 CA LYS A 899 -1.715 -21.053 -11.896 1.00 42.35 C +ATOM 184 C LYS A 899 -1.710 -21.509 -13.364 1.00 45.75 C +ATOM 185 O LYS A 899 -1.010 -22.466 -13.695 1.00 46.24 O +ATOM 186 CB LYS A 899 -0.384 -20.377 -11.511 1.00 45.46 C +ATOM 187 CG LYS A 899 -0.120 -19.063 -12.268 1.00 54.73 C +ATOM 188 CD LYS A 899 1.112 -18.321 -11.738 1.00 64.90 C +ATOM 189 CE LYS A 899 1.421 -17.067 -12.567 1.00 74.92 C +ATOM 190 NZ LYS A 899 2.592 -16.340 -12.049 1.00 84.51 N1+ +ATOM 191 H LYS A 899 -1.202 -22.463 -10.401 1.00 42.86 H +ATOM 192 HA LYS A 899 -2.513 -20.321 -11.766 1.00 42.35 H +ATOM 193 HB3 LYS A 899 0.447 -21.067 -11.662 1.00 45.46 H +ATOM 194 HB2 LYS A 899 -0.395 -20.160 -10.444 1.00 45.46 H +ATOM 195 HG3 LYS A 899 -0.994 -18.415 -12.191 1.00 54.73 H +ATOM 196 HG2 LYS A 899 0.016 -19.269 -13.331 1.00 54.73 H +ATOM 197 HD3 LYS A 899 1.971 -18.995 -11.744 1.00 64.90 H +ATOM 198 HD2 LYS A 899 0.940 -18.044 -10.697 1.00 64.90 H +ATOM 199 HE3 LYS A 899 0.565 -16.394 -12.569 1.00 74.92 H +ATOM 200 HE2 LYS A 899 1.613 -17.340 -13.606 1.00 74.92 H +ATOM 201 HZ1 LYS A 899 2.751 -15.539 -12.648 1.00 84.51 H +ATOM 202 HZ2 LYS A 899 2.412 -16.031 -11.105 1.00 84.51 H +ATOM 203 HZ3 LYS A 899 3.403 -16.940 -12.068 1.00 84.51 H +ATOM 204 N ILE A 900 -2.476 -20.797 -14.206 1.00 41.32 N +ATOM 205 CA ILE A 900 -2.608 -21.077 -15.635 1.00 41.22 C +ATOM 206 C ILE A 900 -1.689 -20.144 -16.450 1.00 44.92 C +ATOM 207 O ILE A 900 -0.922 -20.643 -17.273 1.00 45.41 O +ATOM 208 CB ILE A 900 -4.082 -20.931 -16.132 1.00 44.36 C +ATOM 209 CG1 ILE A 900 -5.029 -21.869 -15.337 1.00 45.50 C +ATOM 210 CG2 ILE A 900 -4.227 -21.187 -17.653 1.00 46.17 C +ATOM 211 CD1 ILE A 900 -6.531 -21.662 -15.602 1.00 56.14 C +ATOM 212 H ILE A 900 -3.013 -20.014 -13.855 1.00 41.32 H +ATOM 213 HA ILE A 900 -2.297 -22.105 -15.838 1.00 41.22 H +ATOM 214 HB ILE A 900 -4.402 -19.907 -15.938 1.00 44.36 H +ATOM 215 HG13 ILE A 900 -4.872 -21.741 -14.266 1.00 45.50 H +ATOM 216 HG12 ILE A 900 -4.767 -22.907 -15.547 1.00 45.50 H +ATOM 217 HG21 ILE A 900 -5.260 -21.102 -17.987 1.00 46.17 H +ATOM 218 HG22 ILE A 900 -3.658 -20.477 -18.251 1.00 46.17 H +ATOM 219 HG23 ILE A 900 -3.883 -22.188 -17.914 1.00 46.17 H +ATOM 220 HD11 ILE A 900 -6.987 -22.573 -15.990 1.00 56.14 H +ATOM 221 HD12 ILE A 900 -7.058 -21.398 -14.686 1.00 56.14 H +ATOM 222 HD13 ILE A 900 -6.727 -20.869 -16.318 1.00 56.14 H +ATOM 223 N ARG A 901 -1.770 -18.823 -16.201 1.00 40.97 N +ATOM 224 CA ARG A 901 -0.997 -17.788 -16.897 1.00 41.13 C +ATOM 225 C ARG A 901 -1.152 -16.429 -16.196 1.00 44.46 C +ATOM 226 O ARG A 901 -2.030 -16.267 -15.350 1.00 43.07 O +ATOM 227 CB ARG A 901 -1.414 -17.690 -18.392 1.00 41.29 C +ATOM 228 CG ARG A 901 -2.892 -17.331 -18.653 1.00 52.38 C +ATOM 229 CD ARG A 901 -3.183 -17.150 -20.152 1.00 59.92 C +ATOM 230 NE ARG A 901 -4.626 -17.046 -20.437 1.00 68.07 N +ATOM 231 CZ ARG A 901 -5.470 -18.055 -20.730 1.00 83.41 C +ATOM 232 NH1 ARG A 901 -5.062 -19.332 -20.802 1.00 64.57 N +ATOM 233 NH2 ARG A 901 -6.759 -17.778 -20.957 1.00 77.22 N1+ +ATOM 234 H ARG A 901 -2.406 -18.486 -15.491 1.00 40.97 H +ATOM 235 HA ARG A 901 0.058 -18.063 -16.841 1.00 41.13 H +ATOM 236 HB3 ARG A 901 -1.193 -18.632 -18.895 1.00 41.29 H +ATOM 237 HB2 ARG A 901 -0.781 -16.955 -18.891 1.00 41.29 H +ATOM 238 HG3 ARG A 901 -3.068 -16.366 -18.177 1.00 52.38 H +ATOM 239 HG2 ARG A 901 -3.588 -18.026 -18.181 1.00 52.38 H +ATOM 240 HD3 ARG A 901 -2.657 -17.869 -20.781 1.00 59.92 H +ATOM 241 HD2 ARG A 901 -2.800 -16.171 -20.443 1.00 59.92 H +ATOM 242 HE ARG A 901 -5.007 -16.113 -20.378 1.00 68.07 H +ATOM 243 HH12 ARG A 901 -5.713 -20.071 -21.028 1.00 64.57 H +ATOM 244 HH11 ARG A 901 -4.092 -19.560 -20.641 1.00 64.57 H +ATOM 245 HH22 ARG A 901 -7.410 -18.517 -21.182 1.00 77.22 H +ATOM 246 HH21 ARG A 901 -7.102 -16.830 -20.895 1.00 77.22 H +ATOM 247 N ASP A 902 -0.323 -15.460 -16.614 1.00 41.92 N +ATOM 248 CA ASP A 902 -0.462 -14.037 -16.281 1.00 41.86 C +ATOM 249 C ASP A 902 -1.530 -13.384 -17.180 1.00 43.46 C +ATOM 250 O ASP A 902 -1.645 -13.762 -18.347 1.00 42.68 O +ATOM 251 CB ASP A 902 0.874 -13.259 -16.416 1.00 46.10 C +ATOM 252 CG ASP A 902 2.078 -13.818 -15.635 1.00 63.12 C +ATOM 253 OD1 ASP A 902 1.870 -14.513 -14.616 1.00 62.46 O +ATOM 254 OD2 ASP A 902 3.210 -13.412 -15.974 1.00 75.36 O1- +ATOM 255 H ASP A 902 0.377 -15.674 -17.309 1.00 41.92 H +ATOM 256 HA ASP A 902 -0.792 -13.955 -15.244 1.00 41.86 H +ATOM 257 HB3 ASP A 902 0.727 -12.230 -16.084 1.00 46.10 H +ATOM 258 HB2 ASP A 902 1.158 -13.213 -17.470 1.00 46.10 H +ATOM 259 N LEU A 903 -2.266 -12.402 -16.629 1.00 39.42 N +ATOM 260 CA LEU A 903 -3.266 -11.612 -17.361 1.00 38.97 C +ATOM 261 C LEU A 903 -2.800 -10.167 -17.624 1.00 45.51 C +ATOM 262 O LEU A 903 -3.368 -9.532 -18.512 1.00 47.25 O +ATOM 263 CB LEU A 903 -4.613 -11.610 -16.597 1.00 37.74 C +ATOM 264 CG LEU A 903 -5.292 -12.992 -16.453 1.00 40.14 C +ATOM 265 CD1 LEU A 903 -6.584 -12.885 -15.612 1.00 39.42 C +ATOM 266 CD2 LEU A 903 -5.538 -13.684 -17.813 1.00 39.39 C +ATOM 267 H LEU A 903 -2.118 -12.145 -15.662 1.00 39.42 H +ATOM 268 HA LEU A 903 -3.431 -12.042 -18.349 1.00 38.97 H +ATOM 269 HB3 LEU A 903 -5.312 -10.940 -17.101 1.00 37.74 H +ATOM 270 HB2 LEU A 903 -4.456 -11.182 -15.606 1.00 37.74 H +ATOM 271 HG LEU A 903 -4.607 -13.628 -15.894 1.00 40.14 H +ATOM 272 HD11 LEU A 903 -7.469 -13.233 -16.144 1.00 39.42 H +ATOM 273 HD12 LEU A 903 -6.505 -13.478 -14.700 1.00 39.42 H +ATOM 274 HD13 LEU A 903 -6.792 -11.858 -15.309 1.00 39.42 H +ATOM 275 HD21 LEU A 903 -6.518 -14.157 -17.878 1.00 39.39 H +ATOM 276 HD22 LEU A 903 -5.473 -12.985 -18.647 1.00 39.39 H +ATOM 277 HD23 LEU A 903 -4.799 -14.467 -17.983 1.00 39.39 H +ATOM 278 N GLY A 904 -1.787 -9.678 -16.888 1.00 41.87 N +ATOM 279 CA GLY A 904 -1.233 -8.334 -17.056 1.00 43.49 C +ATOM 280 C GLY A 904 -1.001 -7.676 -15.691 1.00 48.38 C +ATOM 281 O GLY A 904 -1.021 -8.337 -14.652 1.00 47.59 O +ATOM 282 H GLY A 904 -1.378 -10.247 -16.161 1.00 41.87 H +ATOM 283 HA3 GLY A 904 -1.885 -7.692 -17.651 1.00 43.49 H +ATOM 284 HA2 GLY A 904 -0.281 -8.408 -17.583 1.00 43.49 H +ATOM 285 N GLU A 905 -0.748 -6.357 -15.725 1.00 46.73 N +ATOM 286 CA GLU A 905 -0.417 -5.525 -14.569 1.00 47.46 C +ATOM 287 C GLU A 905 -1.531 -4.504 -14.307 1.00 51.67 C +ATOM 288 O GLU A 905 -1.864 -3.725 -15.201 1.00 51.35 O +ATOM 289 CB GLU A 905 0.924 -4.797 -14.829 1.00 51.27 C +ATOM 290 CG GLU A 905 2.147 -5.728 -15.015 1.00 66.56 C +ATOM 291 CD GLU A 905 2.576 -6.521 -13.768 1.00 94.70 C +ATOM 292 OE1 GLU A 905 2.400 -6.007 -12.640 1.00 96.75 O +ATOM 293 OE2 GLU A 905 3.095 -7.642 -13.966 1.00 86.75 O1- +ATOM 294 H GLU A 905 -0.750 -5.878 -16.614 1.00 46.73 H +ATOM 295 HA GLU A 905 -0.307 -6.137 -13.676 1.00 47.46 H +ATOM 296 HB3 GLU A 905 1.120 -4.082 -14.028 1.00 51.27 H +ATOM 297 HB2 GLU A 905 0.830 -4.187 -15.730 1.00 51.27 H +ATOM 298 HG3 GLU A 905 3.002 -5.122 -15.318 1.00 66.56 H +ATOM 299 HG2 GLU A 905 1.966 -6.414 -15.843 1.00 66.56 H +ATOM 300 N GLY A 906 -2.041 -4.499 -13.065 1.00 48.81 N +ATOM 301 CA GLY A 906 -2.899 -3.442 -12.530 1.00 50.44 C +ATOM 302 C GLY A 906 -2.031 -2.432 -11.760 1.00 59.13 C +ATOM 303 O GLY A 906 -0.800 -2.482 -11.823 1.00 59.62 O +ATOM 304 H GLY A 906 -1.692 -5.168 -12.392 1.00 48.81 H +ATOM 305 HA3 GLY A 906 -3.633 -3.889 -11.863 1.00 50.44 H +ATOM 306 HA2 GLY A 906 -3.454 -2.930 -13.318 1.00 50.44 H +ATOM 307 N HIS A 907 -2.680 -1.495 -11.046 1.00 58.87 N +ATOM 308 CA HIS A 907 -2.017 -0.393 -10.336 1.00 61.58 C +ATOM 309 C HIS A 907 -1.029 -0.832 -9.231 1.00 65.75 C +ATOM 310 O HIS A 907 0.142 -0.460 -9.310 1.00 67.01 O +ATOM 311 CB HIS A 907 -3.060 0.621 -9.823 1.00 64.07 C +ATOM 312 CG HIS A 907 -2.450 1.857 -9.203 1.00 71.10 C +ATOM 313 ND1 HIS A 907 -2.397 2.065 -7.835 1.00 74.01 N +ATOM 314 CD2 HIS A 907 -1.835 2.954 -9.768 1.00 75.68 C +ATOM 315 CE1 HIS A 907 -1.760 3.221 -7.637 1.00 76.67 C +ATOM 316 NE2 HIS A 907 -1.387 3.815 -8.764 1.00 78.22 N +ATOM 317 H HIS A 907 -3.690 -1.460 -11.073 1.00 58.87 H +ATOM 318 HA HIS A 907 -1.423 0.130 -11.089 1.00 61.58 H +ATOM 319 HB3 HIS A 907 -3.718 0.147 -9.095 1.00 64.07 H +ATOM 320 HB2 HIS A 907 -3.699 0.944 -10.646 1.00 64.07 H +ATOM 321 HD1 HIS A 907 -2.772 1.461 -7.117 1.00 74.01 H +ATOM 322 HD2 HIS A 907 -1.663 3.181 -10.810 1.00 75.68 H +ATOM 323 HE1 HIS A 907 -1.572 3.635 -6.657 1.00 76.67 H +ATOM 324 N PHE A 908 -1.502 -1.601 -8.232 1.00 61.05 N +ATOM 325 CA PHE A 908 -0.677 -2.051 -7.099 1.00 61.65 C +ATOM 326 C PHE A 908 0.155 -3.319 -7.361 1.00 63.63 C +ATOM 327 O PHE A 908 1.046 -3.610 -6.561 1.00 65.29 O +ATOM 328 CB PHE A 908 -1.545 -2.204 -5.832 1.00 63.30 C +ATOM 329 CG PHE A 908 -2.048 -0.890 -5.260 1.00 67.27 C +ATOM 330 CD1 PHE A 908 -1.140 0.100 -4.825 1.00 73.63 C +ATOM 331 CD2 PHE A 908 -3.431 -0.640 -5.165 1.00 68.80 C +ATOM 332 CE1 PHE A 908 -1.613 1.313 -4.343 1.00 76.93 C +ATOM 333 CE2 PHE A 908 -3.882 0.569 -4.660 1.00 73.69 C +ATOM 334 CZ PHE A 908 -2.979 1.549 -4.269 1.00 75.01 C +ATOM 335 H PHE A 908 -2.476 -1.862 -8.213 1.00 61.05 H +ATOM 336 HA PHE A 908 0.064 -1.278 -6.891 1.00 61.65 H +ATOM 337 HB3 PHE A 908 -0.987 -2.705 -5.039 1.00 63.30 H +ATOM 338 HB2 PHE A 908 -2.395 -2.852 -6.049 1.00 63.30 H +ATOM 339 HD1 PHE A 908 -0.076 -0.078 -4.876 1.00 73.63 H +ATOM 340 HD2 PHE A 908 -4.144 -1.385 -5.476 1.00 68.80 H +ATOM 341 HE1 PHE A 908 -0.920 2.076 -4.024 1.00 76.93 H +ATOM 342 HE2 PHE A 908 -4.943 0.751 -4.574 1.00 73.69 H +ATOM 343 HZ PHE A 908 -3.344 2.494 -3.896 1.00 75.01 H +ATOM 344 N GLY A 909 -0.116 -4.035 -8.462 1.00 56.05 N +ATOM 345 CA GLY A 909 0.645 -5.223 -8.825 1.00 53.59 C +ATOM 346 C GLY A 909 -0.134 -6.075 -9.830 1.00 52.99 C +ATOM 347 O GLY A 909 -1.183 -5.682 -10.345 1.00 51.95 O +ATOM 348 H GLY A 909 -0.845 -3.743 -9.098 1.00 56.05 H +ATOM 349 HA3 GLY A 909 0.880 -5.822 -7.944 1.00 53.59 H +ATOM 350 HA2 GLY A 909 1.591 -4.918 -9.275 1.00 53.59 H +ATOM 351 N LYS A 910 0.447 -7.247 -10.121 1.00 47.39 N +ATOM 352 CA LYS A 910 0.039 -8.182 -11.165 1.00 44.86 C +ATOM 353 C LYS A 910 -1.304 -8.882 -10.911 1.00 43.37 C +ATOM 354 O LYS A 910 -1.657 -9.145 -9.763 1.00 42.02 O +ATOM 355 CB LYS A 910 1.171 -9.209 -11.373 1.00 48.19 C +ATOM 356 CG LYS A 910 1.460 -10.142 -10.177 1.00 70.18 C +ATOM 357 CD LYS A 910 2.694 -11.050 -10.350 1.00 80.07 C +ATOM 358 CE LYS A 910 2.503 -12.257 -11.291 1.00 90.27 C +ATOM 359 NZ LYS A 910 2.526 -11.895 -12.719 1.00 99.37 N1+ +ATOM 360 H LYS A 910 1.303 -7.491 -9.643 1.00 47.39 H +ATOM 361 HA LYS A 910 -0.056 -7.608 -12.085 1.00 44.86 H +ATOM 362 HB3 LYS A 910 2.086 -8.677 -11.629 1.00 48.19 H +ATOM 363 HB2 LYS A 910 0.912 -9.801 -12.249 1.00 48.19 H +ATOM 364 HG3 LYS A 910 0.592 -10.765 -9.968 1.00 70.18 H +ATOM 365 HG2 LYS A 910 1.608 -9.538 -9.281 1.00 70.18 H +ATOM 366 HD3 LYS A 910 2.978 -11.424 -9.366 1.00 80.07 H +ATOM 367 HD2 LYS A 910 3.543 -10.449 -10.681 1.00 80.07 H +ATOM 368 HE3 LYS A 910 1.575 -12.778 -11.056 1.00 90.27 H +ATOM 369 HE2 LYS A 910 3.311 -12.971 -11.128 1.00 90.27 H +ATOM 370 HZ1 LYS A 910 1.779 -11.245 -12.918 1.00 99.37 H +ATOM 371 HZ2 LYS A 910 3.409 -11.462 -12.952 1.00 99.37 H +ATOM 372 HZ3 LYS A 910 2.402 -12.723 -13.289 1.00 99.37 H +ATOM 373 N VAL A 911 -1.976 -9.222 -12.020 1.00 37.15 N +ATOM 374 CA VAL A 911 -3.146 -10.094 -12.073 1.00 34.94 C +ATOM 375 C VAL A 911 -2.741 -11.369 -12.833 1.00 36.97 C +ATOM 376 O VAL A 911 -2.039 -11.284 -13.843 1.00 35.74 O +ATOM 377 CB VAL A 911 -4.326 -9.439 -12.846 1.00 38.64 C +ATOM 378 CG1 VAL A 911 -5.610 -10.298 -12.853 1.00 37.50 C +ATOM 379 CG2 VAL A 911 -4.666 -8.035 -12.316 1.00 39.45 C +ATOM 380 H VAL A 911 -1.599 -8.959 -12.923 1.00 37.15 H +ATOM 381 HA VAL A 911 -3.475 -10.371 -11.075 1.00 34.94 H +ATOM 382 HB VAL A 911 -4.013 -9.321 -13.882 1.00 38.64 H +ATOM 383 HG11 VAL A 911 -6.415 -9.793 -13.387 1.00 37.50 H +ATOM 384 HG12 VAL A 911 -5.465 -11.260 -13.341 1.00 37.50 H +ATOM 385 HG13 VAL A 911 -5.959 -10.492 -11.838 1.00 37.50 H +ATOM 386 HG21 VAL A 911 -5.488 -7.590 -12.876 1.00 39.45 H +ATOM 387 HG22 VAL A 911 -4.969 -8.077 -11.273 1.00 39.45 H +ATOM 388 HG23 VAL A 911 -3.821 -7.349 -12.396 1.00 39.45 H +ATOM 389 N SER A 912 -3.196 -12.524 -12.329 1.00 32.82 N +ATOM 390 CA SER A 912 -2.925 -13.835 -12.909 1.00 32.44 C +ATOM 391 C SER A 912 -4.190 -14.691 -12.861 1.00 36.01 C +ATOM 392 O SER A 912 -4.954 -14.614 -11.900 1.00 34.87 O +ATOM 393 CB SER A 912 -1.784 -14.519 -12.135 1.00 36.04 C +ATOM 394 OG SER A 912 -0.553 -13.876 -12.384 1.00 45.71 O +ATOM 395 H SER A 912 -3.773 -12.521 -11.497 1.00 32.82 H +ATOM 396 HA SER A 912 -2.647 -13.734 -13.959 1.00 32.44 H +ATOM 397 HB3 SER A 912 -1.687 -15.565 -12.429 1.00 36.04 H +ATOM 398 HB2 SER A 912 -1.976 -14.501 -11.065 1.00 36.04 H +ATOM 399 HG SER A 912 -0.598 -13.000 -11.991 1.00 45.71 H +ATOM 400 N LEU A 913 -4.360 -15.519 -13.898 1.00 32.94 N +ATOM 401 CA LEU A 913 -5.422 -16.506 -14.014 1.00 32.73 C +ATOM 402 C LEU A 913 -5.004 -17.796 -13.293 1.00 36.98 C +ATOM 403 O LEU A 913 -3.925 -18.324 -13.563 1.00 35.71 O +ATOM 404 CB LEU A 913 -5.709 -16.726 -15.515 1.00 33.31 C +ATOM 405 CG LEU A 913 -6.771 -17.793 -15.855 1.00 38.67 C +ATOM 406 CD1 LEU A 913 -8.126 -17.523 -15.167 1.00 39.26 C +ATOM 407 CD2 LEU A 913 -6.898 -17.945 -17.386 1.00 40.96 C +ATOM 408 H LEU A 913 -3.651 -15.557 -14.619 1.00 32.94 H +ATOM 409 HA LEU A 913 -6.320 -16.103 -13.544 1.00 32.73 H +ATOM 410 HB3 LEU A 913 -4.776 -16.992 -16.017 1.00 33.31 H +ATOM 411 HB2 LEU A 913 -6.022 -15.779 -15.950 1.00 33.31 H +ATOM 412 HG LEU A 913 -6.413 -18.749 -15.478 1.00 38.67 H +ATOM 413 HD11 LEU A 913 -8.971 -17.674 -15.835 1.00 39.26 H +ATOM 414 HD12 LEU A 913 -8.272 -18.197 -14.323 1.00 39.26 H +ATOM 415 HD13 LEU A 913 -8.204 -16.504 -14.788 1.00 39.26 H +ATOM 416 HD21 LEU A 913 -6.660 -18.961 -17.701 1.00 40.96 H +ATOM 417 HD22 LEU A 913 -7.896 -17.718 -17.755 1.00 40.96 H +ATOM 418 HD23 LEU A 913 -6.215 -17.281 -17.916 1.00 40.96 H +ATOM 419 N TYR A 914 -5.890 -18.272 -12.410 1.00 34.34 N +ATOM 420 CA TYR A 914 -5.764 -19.523 -11.671 1.00 35.26 C +ATOM 421 C TYR A 914 -7.038 -20.353 -11.860 1.00 40.97 C +ATOM 422 O TYR A 914 -8.125 -19.791 -11.988 1.00 41.41 O +ATOM 423 CB TYR A 914 -5.587 -19.229 -10.166 1.00 36.25 C +ATOM 424 CG TYR A 914 -4.259 -18.631 -9.738 1.00 37.55 C +ATOM 425 CD1 TYR A 914 -3.251 -19.459 -9.208 1.00 41.10 C +ATOM 426 CD2 TYR A 914 -4.047 -17.241 -9.803 1.00 37.73 C +ATOM 427 CE1 TYR A 914 -2.054 -18.906 -8.719 1.00 42.72 C +ATOM 428 CE2 TYR A 914 -2.846 -16.684 -9.320 1.00 39.24 C +ATOM 429 CZ TYR A 914 -1.847 -17.516 -8.780 1.00 49.59 C +ATOM 430 OH TYR A 914 -0.685 -16.975 -8.313 1.00 54.45 O +ATOM 431 H TYR A 914 -6.753 -17.765 -12.252 1.00 34.34 H +ATOM 432 HA TYR A 914 -4.912 -20.095 -12.038 1.00 35.26 H +ATOM 433 HB3 TYR A 914 -5.706 -20.157 -9.602 1.00 36.25 H +ATOM 434 HB2 TYR A 914 -6.387 -18.577 -9.815 1.00 36.25 H +ATOM 435 HD1 TYR A 914 -3.404 -20.524 -9.148 1.00 41.10 H +ATOM 436 HD2 TYR A 914 -4.818 -16.599 -10.201 1.00 37.73 H +ATOM 437 HE1 TYR A 914 -1.299 -19.554 -8.298 1.00 42.72 H +ATOM 438 HE2 TYR A 914 -2.702 -15.615 -9.342 1.00 39.24 H +ATOM 439 HH TYR A 914 -0.088 -17.630 -7.946 1.00 54.45 H +ATOM 440 N CYS A 915 -6.876 -21.681 -11.795 1.00 39.05 N +ATOM 441 CA CYS A 915 -7.955 -22.650 -11.657 1.00 40.20 C +ATOM 442 C CYS A 915 -8.001 -23.056 -10.175 1.00 43.77 C +ATOM 443 O CYS A 915 -7.104 -23.766 -9.717 1.00 43.29 O +ATOM 444 CB CYS A 915 -7.744 -23.856 -12.599 1.00 41.99 C +ATOM 445 SG CYS A 915 -9.063 -25.096 -12.442 1.00 48.59 S +ATOM 446 H CYS A 915 -5.940 -22.055 -11.694 1.00 39.05 H +ATOM 447 HA CYS A 915 -8.909 -22.193 -11.926 1.00 40.20 H +ATOM 448 HB3 CYS A 915 -6.787 -24.341 -12.400 1.00 41.99 H +ATOM 449 HB2 CYS A 915 -7.716 -23.523 -13.636 1.00 41.99 H +ATOM 450 HG CYS A 915 -10.044 -24.339 -12.945 1.00 48.59 H +ATOM 451 N TYR A 916 -9.028 -22.577 -9.453 1.00 39.62 N +ATOM 452 CA TYR A 916 -9.291 -22.957 -8.067 1.00 39.96 C +ATOM 453 C TYR A 916 -9.987 -24.321 -8.049 1.00 45.20 C +ATOM 454 O TYR A 916 -11.145 -24.408 -8.455 1.00 45.42 O +ATOM 455 CB TYR A 916 -10.137 -21.882 -7.363 1.00 40.18 C +ATOM 456 CG TYR A 916 -10.347 -22.156 -5.882 1.00 41.11 C +ATOM 457 CD1 TYR A 916 -9.242 -22.127 -5.008 1.00 41.72 C +ATOM 458 CD2 TYR A 916 -11.630 -22.444 -5.369 1.00 43.06 C +ATOM 459 CE1 TYR A 916 -9.423 -22.327 -3.628 1.00 42.69 C +ATOM 460 CE2 TYR A 916 -11.806 -22.668 -3.988 1.00 44.62 C +ATOM 461 CZ TYR A 916 -10.702 -22.598 -3.115 1.00 47.56 C +ATOM 462 OH TYR A 916 -10.859 -22.789 -1.773 1.00 49.11 O +ATOM 463 H TYR A 916 -9.739 -22.015 -9.905 1.00 39.62 H +ATOM 464 HA TYR A 916 -8.337 -23.031 -7.542 1.00 39.96 H +ATOM 465 HB3 TYR A 916 -11.104 -21.770 -7.858 1.00 40.18 H +ATOM 466 HB2 TYR A 916 -9.648 -20.913 -7.453 1.00 40.18 H +ATOM 467 HD1 TYR A 916 -8.255 -21.941 -5.395 1.00 41.72 H +ATOM 468 HD2 TYR A 916 -12.482 -22.486 -6.031 1.00 43.06 H +ATOM 469 HE1 TYR A 916 -8.578 -22.276 -2.962 1.00 42.69 H +ATOM 470 HE2 TYR A 916 -12.792 -22.881 -3.603 1.00 44.62 H +ATOM 471 HH TYR A 916 -11.770 -22.950 -1.517 1.00 49.11 H +ATOM 472 N ASP A 917 -9.247 -25.349 -7.615 1.00 46.60 N +ATOM 473 CA ASP A 917 -9.568 -26.748 -7.872 1.00 48.33 C +ATOM 474 C ASP A 917 -9.324 -27.594 -6.600 1.00 54.57 C +ATOM 475 O ASP A 917 -8.292 -28.263 -6.524 1.00 54.85 O +ATOM 476 CB ASP A 917 -8.737 -27.204 -9.102 1.00 50.11 C +ATOM 477 CG ASP A 917 -8.952 -28.624 -9.637 1.00 62.07 C +ATOM 478 OD1 ASP A 917 -10.073 -29.159 -9.492 1.00 63.23 O +ATOM 479 OD2 ASP A 917 -8.017 -29.097 -10.318 1.00 69.60 O1- +ATOM 480 H ASP A 917 -8.308 -25.173 -7.279 1.00 46.60 H +ATOM 481 HA ASP A 917 -10.624 -26.849 -8.125 1.00 48.33 H +ATOM 482 HB3 ASP A 917 -7.678 -27.054 -8.891 1.00 50.11 H +ATOM 483 HB2 ASP A 917 -8.947 -26.523 -9.926 1.00 50.11 H +ATOM 484 N PRO A 918 -10.245 -27.540 -5.604 1.00 52.47 N +ATOM 485 CA PRO A 918 -10.099 -28.303 -4.347 1.00 54.47 C +ATOM 486 C PRO A 918 -10.105 -29.837 -4.474 1.00 61.35 C +ATOM 487 O PRO A 918 -9.384 -30.493 -3.723 1.00 62.40 O +ATOM 488 CB PRO A 918 -11.247 -27.801 -3.453 1.00 56.45 C +ATOM 489 CG PRO A 918 -11.627 -26.452 -4.035 1.00 58.90 C +ATOM 490 CD PRO A 918 -11.414 -26.661 -5.527 1.00 53.43 C +ATOM 491 HA PRO A 918 -9.153 -28.002 -3.907 1.00 54.47 H +ATOM 492 HB3 PRO A 918 -10.960 -27.730 -2.403 1.00 56.45 H +ATOM 493 HB2 PRO A 918 -12.107 -28.470 -3.514 1.00 56.45 H +ATOM 494 HG3 PRO A 918 -10.934 -25.691 -3.673 1.00 58.90 H +ATOM 495 HG2 PRO A 918 -12.639 -26.137 -3.781 1.00 58.90 H +ATOM 496 HD2 PRO A 918 -12.269 -27.172 -5.971 1.00 53.43 H +ATOM 497 HD3 PRO A 918 -11.302 -25.700 -6.020 1.00 53.43 H +ATOM 498 N THR A 919 -10.908 -30.371 -5.409 1.00 59.02 N +ATOM 499 CA THR A 919 -11.065 -31.811 -5.644 1.00 61.06 C +ATOM 500 C THR A 919 -9.980 -32.404 -6.577 1.00 66.39 C +ATOM 501 O THR A 919 -9.856 -33.628 -6.623 1.00 67.71 O +ATOM 502 CB THR A 919 -12.455 -32.117 -6.260 1.00 69.24 C +ATOM 503 OG1 THR A 919 -12.587 -31.517 -7.529 1.00 68.64 O +ATOM 504 CG2 THR A 919 -13.631 -31.649 -5.388 1.00 68.24 C +ATOM 505 H THR A 919 -11.469 -29.770 -5.995 1.00 59.02 H +ATOM 506 HA THR A 919 -10.996 -32.335 -4.689 1.00 61.06 H +ATOM 507 HB THR A 919 -12.555 -33.194 -6.402 1.00 69.24 H +ATOM 508 HG1 THR A 919 -13.273 -31.975 -8.026 1.00 68.64 H +ATOM 509 HG21 THR A 919 -14.585 -31.933 -5.834 1.00 68.24 H +ATOM 510 HG22 THR A 919 -13.586 -32.099 -4.396 1.00 68.24 H +ATOM 511 HG23 THR A 919 -13.638 -30.566 -5.263 1.00 68.24 H +ATOM 512 N ASN A 920 -9.199 -31.547 -7.263 1.00 62.42 N +ATOM 513 CA ASN A 920 -8.037 -31.889 -8.098 1.00 62.48 C +ATOM 514 C ASN A 920 -8.379 -32.622 -9.421 1.00 68.30 C +ATOM 515 O ASN A 920 -7.482 -33.228 -10.010 1.00 68.75 O +ATOM 516 CB ASN A 920 -6.959 -32.651 -7.265 1.00 64.50 C +ATOM 517 CG ASN A 920 -5.482 -32.368 -7.596 1.00 90.28 C +ATOM 518 OD1 ASN A 920 -4.607 -32.746 -6.820 1.00 80.74 O +ATOM 519 ND2 ASN A 920 -5.168 -31.727 -8.725 1.00 86.67 N +ATOM 520 H ASN A 920 -9.392 -30.558 -7.185 1.00 62.42 H +ATOM 521 HA ASN A 920 -7.612 -30.949 -8.439 1.00 62.48 H +ATOM 522 HB3 ASN A 920 -7.142 -33.726 -7.268 1.00 64.50 H +ATOM 523 HB2 ASN A 920 -7.055 -32.344 -6.223 1.00 64.50 H +ATOM 524 HD22 ASN A 920 -4.200 -31.566 -8.962 1.00 86.67 H +ATOM 525 HD21 ASN A 920 -5.889 -31.458 -9.381 1.00 86.67 H +ATOM 526 N ASP A 921 -9.639 -32.549 -9.886 1.00 65.11 N +ATOM 527 CA ASP A 921 -10.110 -33.208 -11.117 1.00 65.45 C +ATOM 528 C ASP A 921 -9.983 -32.327 -12.382 1.00 68.10 C +ATOM 529 O ASP A 921 -10.139 -32.854 -13.484 1.00 68.54 O +ATOM 530 CB ASP A 921 -11.543 -33.795 -10.974 1.00 68.72 C +ATOM 531 CG ASP A 921 -12.665 -32.865 -10.474 1.00 75.04 C +ATOM 532 OD1 ASP A 921 -12.514 -31.626 -10.552 1.00 72.94 O +ATOM 533 OD2 ASP A 921 -13.723 -33.416 -10.100 1.00 81.22 O1- +ATOM 534 H ASP A 921 -10.329 -32.006 -9.382 1.00 65.11 H +ATOM 535 HA ASP A 921 -9.466 -34.068 -11.303 1.00 65.45 H +ATOM 536 HB3 ASP A 921 -11.487 -34.634 -10.278 1.00 68.72 H +ATOM 537 HB2 ASP A 921 -11.863 -34.230 -11.922 1.00 68.72 H +ATOM 538 N GLY A 922 -9.707 -31.023 -12.215 1.00 62.38 N +ATOM 539 CA GLY A 922 -9.545 -30.058 -13.304 1.00 60.09 C +ATOM 540 C GLY A 922 -10.856 -29.341 -13.671 1.00 63.42 C +ATOM 541 O GLY A 922 -10.825 -28.489 -14.558 1.00 62.74 O +ATOM 542 H GLY A 922 -9.595 -30.661 -11.276 1.00 62.38 H +ATOM 543 HA3 GLY A 922 -9.136 -30.537 -14.195 1.00 60.09 H +ATOM 544 HA2 GLY A 922 -8.818 -29.307 -12.996 1.00 60.09 H +ATOM 545 N THR A 923 -11.987 -29.652 -13.010 1.00 59.47 N +ATOM 546 CA THR A 923 -13.299 -29.033 -13.254 1.00 58.79 C +ATOM 547 C THR A 923 -13.546 -27.762 -12.400 1.00 58.95 C +ATOM 548 O THR A 923 -14.641 -27.202 -12.468 1.00 58.00 O +ATOM 549 CB THR A 923 -14.468 -30.043 -13.042 1.00 71.45 C +ATOM 550 OG1 THR A 923 -14.839 -30.230 -11.688 1.00 74.26 O +ATOM 551 CG2 THR A 923 -14.243 -31.407 -13.717 1.00 71.82 C +ATOM 552 H THR A 923 -11.959 -30.349 -12.276 1.00 59.47 H +ATOM 553 HA THR A 923 -13.346 -28.712 -14.296 1.00 58.79 H +ATOM 554 HB THR A 923 -15.350 -29.613 -13.519 1.00 71.45 H +ATOM 555 HG1 THR A 923 -14.137 -30.721 -11.242 1.00 74.26 H +ATOM 556 HG21 THR A 923 -15.116 -32.050 -13.599 1.00 71.82 H +ATOM 557 HG22 THR A 923 -14.062 -31.288 -14.785 1.00 71.82 H +ATOM 558 HG23 THR A 923 -13.389 -31.937 -13.295 1.00 71.82 H +ATOM 559 N GLY A 924 -12.527 -27.319 -11.642 1.00 53.95 N +ATOM 560 CA GLY A 924 -12.552 -26.143 -10.772 1.00 52.08 C +ATOM 561 C GLY A 924 -12.757 -24.826 -11.542 1.00 53.45 C +ATOM 562 O GLY A 924 -12.444 -24.726 -12.730 1.00 52.18 O +ATOM 563 H GLY A 924 -11.664 -27.845 -11.653 1.00 53.95 H +ATOM 564 HA3 GLY A 924 -11.591 -26.106 -10.264 1.00 52.08 H +ATOM 565 HA2 GLY A 924 -13.322 -26.265 -10.009 1.00 52.08 H +ATOM 566 N GLU A 925 -13.268 -23.806 -10.832 1.00 49.00 N +ATOM 567 CA GLU A 925 -13.573 -22.475 -11.360 1.00 47.60 C +ATOM 568 C GLU A 925 -12.317 -21.670 -11.724 1.00 48.02 C +ATOM 569 O GLU A 925 -11.376 -21.610 -10.931 1.00 45.98 O +ATOM 570 CB GLU A 925 -14.413 -21.693 -10.324 1.00 49.51 C +ATOM 571 CG GLU A 925 -15.824 -22.271 -10.073 1.00 66.63 C +ATOM 572 CD GLU A 925 -16.772 -22.136 -11.273 1.00 94.52 C +ATOM 573 OE1 GLU A 925 -16.947 -20.990 -11.747 1.00 89.72 O +ATOM 574 OE2 GLU A 925 -17.317 -23.179 -11.694 1.00 93.17 O1- +ATOM 575 H GLU A 925 -13.474 -23.948 -9.854 1.00 49.00 H +ATOM 576 HA GLU A 925 -14.163 -22.607 -12.270 1.00 47.60 H +ATOM 577 HB3 GLU A 925 -14.488 -20.643 -10.615 1.00 49.51 H +ATOM 578 HB2 GLU A 925 -13.879 -21.684 -9.372 1.00 49.51 H +ATOM 579 HG3 GLU A 925 -16.278 -21.747 -9.232 1.00 66.63 H +ATOM 580 HG2 GLU A 925 -15.750 -23.315 -9.764 1.00 66.63 H +ATOM 581 N MET A 926 -12.367 -21.015 -12.895 1.00 43.85 N +ATOM 582 CA MET A 926 -11.372 -20.046 -13.346 1.00 42.46 C +ATOM 583 C MET A 926 -11.612 -18.699 -12.645 1.00 43.50 C +ATOM 584 O MET A 926 -12.732 -18.187 -12.673 1.00 43.72 O +ATOM 585 CB MET A 926 -11.438 -19.902 -14.881 1.00 44.66 C +ATOM 586 CG MET A 926 -11.094 -21.201 -15.631 1.00 50.18 C +ATOM 587 SD MET A 926 -11.216 -21.102 -17.439 1.00 55.18 S +ATOM 588 CE MET A 926 -9.741 -20.125 -17.822 1.00 50.66 C +ATOM 589 H MET A 926 -13.198 -21.090 -13.467 1.00 43.85 H +ATOM 590 HA MET A 926 -10.380 -20.417 -13.087 1.00 42.46 H +ATOM 591 HB3 MET A 926 -10.750 -19.118 -15.194 1.00 44.66 H +ATOM 592 HB2 MET A 926 -12.431 -19.564 -15.182 1.00 44.66 H +ATOM 593 HG3 MET A 926 -11.765 -22.000 -15.315 1.00 50.18 H +ATOM 594 HG2 MET A 926 -10.087 -21.528 -15.370 1.00 50.18 H +ATOM 595 HE1 MET A 926 -9.633 -20.010 -18.900 1.00 50.66 H +ATOM 596 HE2 MET A 926 -9.821 -19.135 -17.380 1.00 50.66 H +ATOM 597 HE3 MET A 926 -8.847 -20.612 -17.434 1.00 50.66 H +ATOM 598 N VAL A 927 -10.552 -18.164 -12.023 1.00 36.95 N +ATOM 599 CA VAL A 927 -10.572 -16.924 -11.250 1.00 34.96 C +ATOM 600 C VAL A 927 -9.333 -16.073 -11.577 1.00 36.30 C +ATOM 601 O VAL A 927 -8.234 -16.609 -11.722 1.00 35.86 O +ATOM 602 CB VAL A 927 -10.612 -17.193 -9.714 1.00 39.31 C +ATOM 603 CG1 VAL A 927 -11.995 -17.684 -9.256 1.00 40.52 C +ATOM 604 CG2 VAL A 927 -9.509 -18.133 -9.184 1.00 39.38 C +ATOM 605 H VAL A 927 -9.664 -18.650 -12.044 1.00 36.95 H +ATOM 606 HA VAL A 927 -11.451 -16.336 -11.525 1.00 34.96 H +ATOM 607 HB VAL A 927 -10.460 -16.235 -9.215 1.00 39.31 H +ATOM 608 HG11 VAL A 927 -12.040 -17.774 -8.170 1.00 40.52 H +ATOM 609 HG12 VAL A 927 -12.773 -16.984 -9.558 1.00 40.52 H +ATOM 610 HG13 VAL A 927 -12.237 -18.659 -9.680 1.00 40.52 H +ATOM 611 HG21 VAL A 927 -9.589 -18.254 -8.103 1.00 39.38 H +ATOM 612 HG22 VAL A 927 -9.578 -19.126 -9.628 1.00 39.38 H +ATOM 613 HG23 VAL A 927 -8.512 -17.747 -9.385 1.00 39.38 H +ATOM 614 N ALA A 928 -9.549 -14.753 -11.672 1.00 33.12 N +ATOM 615 CA ALA A 928 -8.508 -13.748 -11.859 1.00 33.29 C +ATOM 616 C ALA A 928 -8.089 -13.215 -10.483 1.00 37.02 C +ATOM 617 O ALA A 928 -8.824 -12.433 -9.881 1.00 37.68 O +ATOM 618 CB ALA A 928 -9.055 -12.630 -12.757 1.00 33.26 C +ATOM 619 H ALA A 928 -10.480 -14.392 -11.510 1.00 33.12 H +ATOM 620 HA ALA A 928 -7.642 -14.185 -12.359 1.00 33.29 H +ATOM 621 HB1 ALA A 928 -8.318 -11.839 -12.899 1.00 33.26 H +ATOM 622 HB2 ALA A 928 -9.309 -13.020 -13.743 1.00 33.26 H +ATOM 623 HB3 ALA A 928 -9.955 -12.176 -12.339 1.00 33.26 H +ATOM 624 N VAL A 929 -6.929 -13.679 -10.001 1.00 32.01 N +ATOM 625 CA VAL A 929 -6.386 -13.327 -8.695 1.00 31.43 C +ATOM 626 C VAL A 929 -5.339 -12.217 -8.878 1.00 34.06 C +ATOM 627 O VAL A 929 -4.323 -12.441 -9.538 1.00 33.04 O +ATOM 628 CB VAL A 929 -5.699 -14.544 -8.016 1.00 35.67 C +ATOM 629 CG1 VAL A 929 -5.129 -14.224 -6.622 1.00 35.66 C +ATOM 630 CG2 VAL A 929 -6.645 -15.752 -7.913 1.00 35.86 C +ATOM 631 H VAL A 929 -6.362 -14.298 -10.567 1.00 32.01 H +ATOM 632 HA VAL A 929 -7.179 -12.973 -8.036 1.00 31.43 H +ATOM 633 HB VAL A 929 -4.859 -14.852 -8.635 1.00 35.67 H +ATOM 634 HG11 VAL A 929 -4.713 -15.115 -6.149 1.00 35.66 H +ATOM 635 HG12 VAL A 929 -4.326 -13.488 -6.662 1.00 35.66 H +ATOM 636 HG13 VAL A 929 -5.911 -13.837 -5.969 1.00 35.66 H +ATOM 637 HG21 VAL A 929 -6.163 -16.588 -7.406 1.00 35.86 H +ATOM 638 HG22 VAL A 929 -7.547 -15.499 -7.359 1.00 35.86 H +ATOM 639 HG23 VAL A 929 -6.946 -16.107 -8.899 1.00 35.86 H +ATOM 640 N LYS A 930 -5.609 -11.051 -8.274 1.00 30.97 N +ATOM 641 CA LYS A 930 -4.688 -9.921 -8.225 1.00 30.96 C +ATOM 642 C LYS A 930 -3.874 -9.971 -6.926 1.00 37.68 C +ATOM 643 O LYS A 930 -4.422 -10.306 -5.877 1.00 36.55 O +ATOM 644 CB LYS A 930 -5.484 -8.615 -8.399 1.00 33.16 C +ATOM 645 CG LYS A 930 -4.604 -7.361 -8.542 1.00 48.15 C +ATOM 646 CD LYS A 930 -5.426 -6.117 -8.901 1.00 51.77 C +ATOM 647 CE LYS A 930 -4.540 -4.880 -9.101 1.00 60.76 C +ATOM 648 NZ LYS A 930 -5.340 -3.711 -9.495 1.00 63.79 N1+ +ATOM 649 H LYS A 930 -6.464 -10.952 -7.739 1.00 30.97 H +ATOM 650 HA LYS A 930 -3.992 -9.988 -9.055 1.00 30.96 H +ATOM 651 HB3 LYS A 930 -6.195 -8.485 -7.583 1.00 33.16 H +ATOM 652 HB2 LYS A 930 -6.086 -8.707 -9.303 1.00 33.16 H +ATOM 653 HG3 LYS A 930 -3.851 -7.530 -9.312 1.00 48.15 H +ATOM 654 HG2 LYS A 930 -4.047 -7.177 -7.625 1.00 48.15 H +ATOM 655 HD3 LYS A 930 -6.159 -5.930 -8.114 1.00 51.77 H +ATOM 656 HD2 LYS A 930 -5.999 -6.315 -9.809 1.00 51.77 H +ATOM 657 HE3 LYS A 930 -3.797 -5.073 -9.874 1.00 60.76 H +ATOM 658 HE2 LYS A 930 -3.997 -4.643 -8.187 1.00 60.76 H +ATOM 659 HZ1 LYS A 930 -6.018 -3.510 -8.767 1.00 63.79 H +ATOM 660 HZ2 LYS A 930 -4.749 -2.903 -9.619 1.00 63.79 H +ATOM 661 HZ3 LYS A 930 -5.834 -3.899 -10.355 1.00 63.79 H +ATOM 662 N ALA A 931 -2.581 -9.634 -7.031 1.00 37.96 N +ATOM 663 CA ALA A 931 -1.625 -9.678 -5.932 1.00 40.37 C +ATOM 664 C ALA A 931 -0.833 -8.370 -5.858 1.00 49.88 C +ATOM 665 O ALA A 931 -0.457 -7.813 -6.888 1.00 48.28 O +ATOM 666 CB ALA A 931 -0.679 -10.871 -6.147 1.00 41.64 C +ATOM 667 H ALA A 931 -2.209 -9.343 -7.927 1.00 37.96 H +ATOM 668 HA ALA A 931 -2.148 -9.815 -4.984 1.00 40.37 H +ATOM 669 HB1 ALA A 931 0.013 -10.978 -5.311 1.00 41.64 H +ATOM 670 HB2 ALA A 931 -1.236 -11.805 -6.230 1.00 41.64 H +ATOM 671 HB3 ALA A 931 -0.088 -10.756 -7.057 1.00 41.64 H +ATOM 672 N LEU A 932 -0.556 -7.951 -4.616 1.00 51.32 N +ATOM 673 CA LEU A 932 0.359 -6.873 -4.254 1.00 53.72 C +ATOM 674 C LEU A 932 1.772 -7.461 -4.132 1.00 62.30 C +ATOM 675 O LEU A 932 1.943 -8.491 -3.477 1.00 63.20 O +ATOM 676 CB LEU A 932 -0.193 -6.236 -2.954 1.00 54.88 C +ATOM 677 CG LEU A 932 0.655 -5.229 -2.141 1.00 61.02 C +ATOM 678 CD1 LEU A 932 1.599 -5.901 -1.126 1.00 63.21 C +ATOM 679 CD2 LEU A 932 1.335 -4.156 -3.008 1.00 63.43 C +ATOM 680 H LEU A 932 -0.891 -8.505 -3.837 1.00 51.32 H +ATOM 681 HA LEU A 932 0.356 -6.116 -5.041 1.00 53.72 H +ATOM 682 HB3 LEU A 932 -0.532 -7.018 -2.272 1.00 54.88 H +ATOM 683 HB2 LEU A 932 -1.093 -5.711 -3.263 1.00 54.88 H +ATOM 684 HG LEU A 932 -0.067 -4.683 -1.532 1.00 61.02 H +ATOM 685 HD11 LEU A 932 2.597 -5.468 -1.140 1.00 63.21 H +ATOM 686 HD12 LEU A 932 1.219 -5.782 -0.112 1.00 63.21 H +ATOM 687 HD13 LEU A 932 1.702 -6.973 -1.292 1.00 63.21 H +ATOM 688 HD21 LEU A 932 1.353 -3.194 -2.496 1.00 63.43 H +ATOM 689 HD22 LEU A 932 2.361 -4.427 -3.248 1.00 63.43 H +ATOM 690 HD23 LEU A 932 0.808 -4.010 -3.950 1.00 63.43 H +ATOM 691 N LYS A 933 2.749 -6.804 -4.780 1.00 61.35 N +ATOM 692 CA LYS A 933 4.152 -7.228 -4.813 1.00 63.52 C +ATOM 693 C LYS A 933 4.799 -7.207 -3.412 1.00 70.14 C +ATOM 694 O LYS A 933 4.523 -6.302 -2.626 1.00 70.50 O +ATOM 695 CB LYS A 933 4.919 -6.364 -5.842 1.00 66.45 C +ATOM 696 CG LYS A 933 5.125 -4.889 -5.450 1.00 83.56 C +ATOM 697 CD LYS A 933 5.907 -4.086 -6.495 1.00 96.14 C +ATOM 698 CE LYS A 933 6.270 -2.681 -5.983 1.00107.75 C +ATOM 699 NZ LYS A 933 7.223 -2.004 -6.878 1.00116.59 N1+ +ATOM 700 H LYS A 933 2.527 -5.963 -5.293 1.00 61.35 H +ATOM 701 HA LYS A 933 4.165 -8.259 -5.173 1.00 63.52 H +ATOM 702 HB3 LYS A 933 4.416 -6.421 -6.809 1.00 66.45 H +ATOM 703 HB2 LYS A 933 5.901 -6.813 -5.996 1.00 66.45 H +ATOM 704 HG3 LYS A 933 5.681 -4.841 -4.514 1.00 83.56 H +ATOM 705 HG2 LYS A 933 4.160 -4.412 -5.271 1.00 83.56 H +ATOM 706 HD3 LYS A 933 5.308 -4.002 -7.403 1.00 96.14 H +ATOM 707 HD2 LYS A 933 6.806 -4.636 -6.774 1.00 96.14 H +ATOM 708 HE3 LYS A 933 6.732 -2.747 -4.998 1.00107.75 H +ATOM 709 HE2 LYS A 933 5.373 -2.071 -5.876 1.00107.75 H +ATOM 710 HZ1 LYS A 933 8.072 -2.553 -6.918 1.00116.59 H +ATOM 711 HZ2 LYS A 933 6.828 -1.921 -7.804 1.00116.59 H +ATOM 712 HZ3 LYS A 933 7.438 -1.086 -6.515 1.00116.59 H +ATOM 713 N ALA A 934 5.650 -8.207 -3.131 1.00 68.33 N +ATOM 714 CA ALA A 934 6.300 -8.404 -1.829 1.00 69.84 C +ATOM 715 C ALA A 934 7.272 -7.283 -1.413 1.00 75.29 C +ATOM 716 O ALA A 934 7.441 -7.058 -0.215 1.00 75.68 O +ATOM 717 CB ALA A 934 7.018 -9.762 -1.833 1.00 71.23 C +ATOM 718 H ALA A 934 5.839 -8.910 -3.830 1.00 68.33 H +ATOM 719 HA ALA A 934 5.515 -8.438 -1.074 1.00 69.84 H +ATOM 720 HB1 ALA A 934 7.459 -9.979 -0.859 1.00 71.23 H +ATOM 721 HB2 ALA A 934 6.328 -10.573 -2.064 1.00 71.23 H +ATOM 722 HB3 ALA A 934 7.819 -9.788 -2.573 1.00 71.23 H +ATOM 723 N ASP A 935 7.872 -6.600 -2.401 1.00 72.17 N +ATOM 724 CA ASP A 935 8.845 -5.516 -2.229 1.00 73.50 C +ATOM 725 C ASP A 935 8.194 -4.134 -1.982 1.00 75.83 C +ATOM 726 O ASP A 935 8.931 -3.176 -1.750 1.00 76.32 O +ATOM 727 CB ASP A 935 9.855 -5.455 -3.408 1.00 76.23 C +ATOM 728 CG ASP A 935 9.244 -5.309 -4.813 1.00 89.05 C +ATOM 729 OD1 ASP A 935 8.651 -6.297 -5.302 1.00 88.80 O +ATOM 730 OD2 ASP A 935 9.280 -4.172 -5.334 1.00 97.21 O1- +ATOM 731 H ASP A 935 7.682 -6.853 -3.362 1.00 72.17 H +ATOM 732 HA ASP A 935 9.427 -5.736 -1.333 1.00 73.50 H +ATOM 733 HB3 ASP A 935 10.428 -6.384 -3.408 1.00 76.23 H +ATOM 734 HB2 ASP A 935 10.598 -4.674 -3.236 1.00 76.23 H +ATOM 735 N ALA A 936 6.852 -4.040 -2.036 1.00 70.25 N +ATOM 736 CA ALA A 936 6.085 -2.806 -1.843 1.00 69.55 C +ATOM 737 C ALA A 936 6.243 -2.189 -0.444 1.00 73.05 C +ATOM 738 O ALA A 936 6.304 -2.919 0.546 1.00 73.05 O +ATOM 739 CB ALA A 936 4.605 -3.099 -2.103 1.00 68.72 C +ATOM 740 H ALA A 936 6.310 -4.873 -2.220 1.00 70.25 H +ATOM 741 HA ALA A 936 6.430 -2.083 -2.585 1.00 69.55 H +ATOM 742 HB1 ALA A 936 3.987 -2.220 -1.936 1.00 68.72 H +ATOM 743 HB2 ALA A 936 4.443 -3.413 -3.131 1.00 68.72 H +ATOM 744 HB3 ALA A 936 4.235 -3.882 -1.442 1.00 68.72 H +ATOM 745 N GLY A 937 6.260 -0.847 -0.403 1.00 68.94 N +ATOM 746 CA GLY A 937 6.331 -0.059 0.826 1.00 69.45 C +ATOM 747 C GLY A 937 4.930 0.139 1.439 1.00 71.44 C +ATOM 748 O GLY A 937 3.929 -0.267 0.843 1.00 69.33 O +ATOM 749 H GLY A 937 6.184 -0.331 -1.268 1.00 68.94 H +ATOM 750 HA3 GLY A 937 6.768 0.910 0.590 1.00 69.45 H +ATOM 751 HA2 GLY A 937 6.991 -0.542 1.549 1.00 69.45 H +ATOM 752 N PRO A 938 4.845 0.770 2.632 1.00 68.74 N +ATOM 753 CA PRO A 938 3.587 0.922 3.393 1.00 68.21 C +ATOM 754 C PRO A 938 2.499 1.780 2.719 1.00 71.10 C +ATOM 755 O PRO A 938 1.319 1.548 2.980 1.00 70.04 O +ATOM 756 CB PRO A 938 4.044 1.513 4.737 1.00 71.88 C +ATOM 757 CG PRO A 938 5.339 2.242 4.417 1.00 77.34 C +ATOM 758 CD PRO A 938 5.975 1.354 3.354 1.00 72.04 C +ATOM 759 HA PRO A 938 3.161 -0.066 3.572 1.00 68.21 H +ATOM 760 HB3 PRO A 938 4.246 0.701 5.437 1.00 71.88 H +ATOM 761 HB2 PRO A 938 3.306 2.167 5.206 1.00 71.88 H +ATOM 762 HG3 PRO A 938 5.977 2.400 5.287 1.00 77.34 H +ATOM 763 HG2 PRO A 938 5.110 3.218 3.986 1.00 77.34 H +ATOM 764 HD2 PRO A 938 6.645 1.932 2.716 1.00 72.04 H +ATOM 765 HD3 PRO A 938 6.549 0.551 3.819 1.00 72.04 H +ATOM 766 N GLN A 939 2.903 2.720 1.847 1.00 67.61 N +ATOM 767 CA GLN A 939 2.019 3.561 1.038 1.00 66.36 C +ATOM 768 C GLN A 939 1.195 2.765 0.005 1.00 68.88 C +ATOM 769 O GLN A 939 0.014 3.062 -0.170 1.00 67.37 O +ATOM 770 CB GLN A 939 2.815 4.726 0.393 1.00 68.30 C +ATOM 771 CG GLN A 939 3.851 4.385 -0.711 1.00 77.62 C +ATOM 772 CD GLN A 939 5.119 3.670 -0.226 1.00 79.26 C +ATOM 773 OE1 GLN A 939 5.527 3.807 0.925 1.00 70.91 O +ATOM 774 NE2 GLN A 939 5.766 2.917 -1.116 1.00 67.19 N +ATOM 775 H GLN A 939 3.893 2.869 1.705 1.00 67.61 H +ATOM 776 HA GLN A 939 1.304 4.014 1.728 1.00 66.36 H +ATOM 777 HB3 GLN A 939 3.296 5.310 1.179 1.00 68.30 H +ATOM 778 HB2 GLN A 939 2.091 5.410 -0.052 1.00 68.30 H +ATOM 779 HG3 GLN A 939 4.179 5.317 -1.173 1.00 77.62 H +ATOM 780 HG2 GLN A 939 3.387 3.812 -1.514 1.00 77.62 H +ATOM 781 HE22 GLN A 939 6.628 2.460 -0.859 1.00 67.19 H +ATOM 782 HE21 GLN A 939 5.402 2.798 -2.052 1.00 67.19 H +ATOM 783 N HIS A 940 1.817 1.751 -0.623 1.00 64.95 N +ATOM 784 CA HIS A 940 1.162 0.847 -1.570 1.00 63.06 C +ATOM 785 C HIS A 940 0.321 -0.234 -0.874 1.00 62.55 C +ATOM 786 O HIS A 940 -0.685 -0.649 -1.442 1.00 60.85 O +ATOM 787 CB HIS A 940 2.209 0.197 -2.492 1.00 64.66 C +ATOM 788 CG HIS A 940 2.900 1.139 -3.446 1.00 69.42 C +ATOM 789 ND1 HIS A 940 4.277 1.379 -3.400 1.00 71.01 N +ATOM 790 CD2 HIS A 940 2.356 1.870 -4.481 1.00 73.12 C +ATOM 791 CE1 HIS A 940 4.507 2.230 -4.392 1.00 71.34 C +ATOM 792 NE2 HIS A 940 3.404 2.558 -5.065 1.00 72.94 N +ATOM 793 H HIS A 940 2.784 1.551 -0.412 1.00 64.95 H +ATOM 794 HA HIS A 940 0.479 1.428 -2.192 1.00 63.06 H +ATOM 795 HB3 HIS A 940 1.751 -0.593 -3.090 1.00 64.66 H +ATOM 796 HB2 HIS A 940 2.971 -0.282 -1.879 1.00 64.66 H +ATOM 797 HD2 HIS A 940 1.342 1.954 -4.844 1.00 73.12 H +ATOM 798 HE1 HIS A 940 5.487 2.619 -4.630 1.00 71.34 H +ATOM 799 HE2 HIS A 940 3.347 3.185 -5.856 1.00 72.94 H +ATOM 800 N ARG A 941 0.732 -0.659 0.333 1.00 57.11 N +ATOM 801 CA ARG A 941 0.034 -1.659 1.146 1.00 55.94 C +ATOM 802 C ARG A 941 -1.263 -1.121 1.771 1.00 58.15 C +ATOM 803 O ARG A 941 -2.238 -1.867 1.836 1.00 56.90 O +ATOM 804 CB ARG A 941 0.981 -2.187 2.237 1.00 56.27 C +ATOM 805 CG ARG A 941 2.137 -3.027 1.674 1.00 60.46 C +ATOM 806 CD ARG A 941 3.199 -3.354 2.732 1.00 68.18 C +ATOM 807 NE ARG A 941 4.149 -4.361 2.238 1.00 73.45 N +ATOM 808 CZ ARG A 941 4.008 -5.697 2.297 1.00 81.37 C +ATOM 809 NH1 ARG A 941 2.956 -6.282 2.891 1.00 62.04 N +ATOM 810 NH2 ARG A 941 4.946 -6.471 1.739 1.00 66.65 N1+ +ATOM 811 H ARG A 941 1.580 -0.276 0.726 1.00 57.11 H +ATOM 812 HA ARG A 941 -0.238 -2.497 0.500 1.00 55.94 H +ATOM 813 HB3 ARG A 941 0.424 -2.817 2.932 1.00 56.27 H +ATOM 814 HB2 ARG A 941 1.367 -1.356 2.827 1.00 56.27 H +ATOM 815 HG3 ARG A 941 2.620 -2.431 0.902 1.00 60.46 H +ATOM 816 HG2 ARG A 941 1.778 -3.920 1.164 1.00 60.46 H +ATOM 817 HD3 ARG A 941 2.776 -3.581 3.711 1.00 68.18 H +ATOM 818 HD2 ARG A 941 3.816 -2.466 2.872 1.00 68.18 H +ATOM 819 HE ARG A 941 4.953 -3.990 1.745 1.00 73.45 H +ATOM 820 HH12 ARG A 941 2.887 -7.292 2.919 1.00 62.04 H +ATOM 821 HH11 ARG A 941 2.241 -5.720 3.327 1.00 62.04 H +ATOM 822 HH22 ARG A 941 4.851 -7.477 1.775 1.00 66.65 H +ATOM 823 HH21 ARG A 941 5.749 -6.068 1.274 1.00 66.65 H +ATOM 824 N SER A 942 -1.262 0.153 2.201 1.00 54.55 N +ATOM 825 CA SER A 942 -2.440 0.844 2.733 1.00 53.96 C +ATOM 826 C SER A 942 -3.493 1.160 1.652 1.00 53.99 C +ATOM 827 O SER A 942 -4.686 1.093 1.946 1.00 53.04 O +ATOM 828 CB SER A 942 -1.995 2.093 3.524 1.00 59.58 C +ATOM 829 OG SER A 942 -1.468 3.111 2.696 1.00 72.10 O +ATOM 830 H SER A 942 -0.413 0.698 2.142 1.00 54.55 H +ATOM 831 HA SER A 942 -2.912 0.168 3.449 1.00 53.96 H +ATOM 832 HB3 SER A 942 -1.251 1.825 4.275 1.00 59.58 H +ATOM 833 HB2 SER A 942 -2.846 2.508 4.066 1.00 59.58 H +ATOM 834 HG SER A 942 -0.574 2.867 2.441 1.00 72.10 H +ATOM 835 N GLY A 943 -3.037 1.449 0.420 1.00 48.43 N +ATOM 836 CA GLY A 943 -3.903 1.679 -0.734 1.00 46.49 C +ATOM 837 C GLY A 943 -4.426 0.355 -1.311 1.00 48.75 C +ATOM 838 O GLY A 943 -5.539 0.329 -1.834 1.00 47.89 O +ATOM 839 H GLY A 943 -2.040 1.497 0.262 1.00 48.43 H +ATOM 840 HA3 GLY A 943 -3.328 2.200 -1.498 1.00 46.49 H +ATOM 841 HA2 GLY A 943 -4.739 2.327 -0.465 1.00 46.49 H +ATOM 842 N TRP A 944 -3.649 -0.738 -1.204 1.00 44.46 N +ATOM 843 CA TRP A 944 -4.034 -2.085 -1.626 1.00 42.89 C +ATOM 844 C TRP A 944 -5.178 -2.677 -0.789 1.00 46.22 C +ATOM 845 O TRP A 944 -6.101 -3.253 -1.364 1.00 45.15 O +ATOM 846 CB TRP A 944 -2.800 -3.006 -1.640 1.00 42.12 C +ATOM 847 CG TRP A 944 -3.082 -4.464 -1.833 1.00 42.65 C +ATOM 848 CD1 TRP A 944 -2.880 -5.436 -0.915 1.00 46.33 C +ATOM 849 CD2 TRP A 944 -3.685 -5.118 -2.988 1.00 41.21 C +ATOM 850 NE1 TRP A 944 -3.277 -6.647 -1.438 1.00 45.34 N +ATOM 851 CE2 TRP A 944 -3.781 -6.514 -2.714 1.00 45.67 C +ATOM 852 CE3 TRP A 944 -4.164 -4.673 -4.242 1.00 41.70 C +ATOM 853 CZ2 TRP A 944 -4.300 -7.428 -3.645 1.00 44.10 C +ATOM 854 CZ3 TRP A 944 -4.694 -5.579 -5.179 1.00 42.27 C +ATOM 855 CH2 TRP A 944 -4.752 -6.953 -4.886 1.00 43.10 C +ATOM 856 H TRP A 944 -2.725 -0.649 -0.804 1.00 44.46 H +ATOM 857 HA TRP A 944 -4.406 -2.021 -2.650 1.00 42.89 H +ATOM 858 HB3 TRP A 944 -2.249 -2.899 -0.706 1.00 42.12 H +ATOM 859 HB2 TRP A 944 -2.119 -2.692 -2.432 1.00 42.12 H +ATOM 860 HD1 TRP A 944 -2.462 -5.275 0.068 1.00 46.33 H +ATOM 861 HE1 TRP A 944 -3.218 -7.522 -0.932 1.00 45.34 H +ATOM 862 HE3 TRP A 944 -4.124 -3.622 -4.485 1.00 41.70 H +ATOM 863 HZ2 TRP A 944 -4.349 -8.480 -3.412 1.00 44.10 H +ATOM 864 HZ3 TRP A 944 -5.056 -5.218 -6.128 1.00 42.27 H +ATOM 865 HH2 TRP A 944 -5.143 -7.642 -5.614 1.00 43.10 H +ATOM 866 N LYS A 945 -5.112 -2.490 0.541 1.00 43.92 N +ATOM 867 CA LYS A 945 -6.197 -2.824 1.465 1.00 44.34 C +ATOM 868 C LYS A 945 -7.481 -2.043 1.153 1.00 46.56 C +ATOM 869 O LYS A 945 -8.560 -2.622 1.241 1.00 45.36 O +ATOM 870 CB LYS A 945 -5.756 -2.571 2.918 1.00 49.05 C +ATOM 871 CG LYS A 945 -4.731 -3.590 3.439 1.00 67.10 C +ATOM 872 CD LYS A 945 -4.307 -3.287 4.888 1.00 82.17 C +ATOM 873 CE LYS A 945 -3.211 -4.220 5.430 1.00 95.75 C +ATOM 874 NZ LYS A 945 -1.898 -3.958 4.812 1.00106.63 N1+ +ATOM 875 H LYS A 945 -4.311 -2.021 0.940 1.00 43.92 H +ATOM 876 HA LYS A 945 -6.419 -3.887 1.346 1.00 44.34 H +ATOM 877 HB3 LYS A 945 -6.628 -2.620 3.573 1.00 49.05 H +ATOM 878 HB2 LYS A 945 -5.363 -1.557 3.015 1.00 49.05 H +ATOM 879 HG3 LYS A 945 -3.864 -3.609 2.782 1.00 67.10 H +ATOM 880 HG2 LYS A 945 -5.163 -4.591 3.392 1.00 67.10 H +ATOM 881 HD3 LYS A 945 -5.183 -3.375 5.531 1.00 82.17 H +ATOM 882 HD2 LYS A 945 -3.989 -2.247 4.969 1.00 82.17 H +ATOM 883 HE3 LYS A 945 -3.486 -5.263 5.275 1.00 95.75 H +ATOM 884 HE2 LYS A 945 -3.108 -4.075 6.506 1.00 95.75 H +ATOM 885 HZ1 LYS A 945 -1.963 -4.103 3.814 1.00106.63 H +ATOM 886 HZ2 LYS A 945 -1.628 -3.002 4.994 1.00106.63 H +ATOM 887 HZ3 LYS A 945 -1.210 -4.584 5.204 1.00106.63 H +ATOM 888 N GLN A 946 -7.334 -0.770 0.744 1.00 43.11 N +ATOM 889 CA GLN A 946 -8.443 0.097 0.367 1.00 42.59 C +ATOM 890 C GLN A 946 -9.110 -0.331 -0.958 1.00 44.21 C +ATOM 891 O GLN A 946 -10.329 -0.210 -1.043 1.00 44.62 O +ATOM 892 CB GLN A 946 -7.963 1.560 0.340 1.00 44.07 C +ATOM 893 CG GLN A 946 -9.129 2.569 0.397 1.00 72.22 C +ATOM 894 CD GLN A 946 -8.728 4.040 0.278 1.00 92.80 C +ATOM 895 OE1 GLN A 946 -9.604 4.893 0.167 1.00 86.97 O +ATOM 896 NE2 GLN A 946 -7.430 4.360 0.300 1.00 85.94 N +ATOM 897 H GLN A 946 -6.409 -0.369 0.682 1.00 43.11 H +ATOM 898 HA GLN A 946 -9.195 0.009 1.155 1.00 42.59 H +ATOM 899 HB3 GLN A 946 -7.357 1.732 -0.550 1.00 44.07 H +ATOM 900 HB2 GLN A 946 -7.311 1.735 1.197 1.00 44.07 H +ATOM 901 HG3 GLN A 946 -9.675 2.442 1.333 1.00 72.22 H +ATOM 902 HG2 GLN A 946 -9.840 2.363 -0.401 1.00 72.22 H +ATOM 903 HE22 GLN A 946 -7.135 5.320 0.215 1.00 85.94 H +ATOM 904 HE21 GLN A 946 -6.734 3.635 0.399 1.00 85.94 H +ATOM 905 N GLU A 947 -8.348 -0.879 -1.930 1.00 38.42 N +ATOM 906 CA GLU A 947 -8.906 -1.503 -3.139 1.00 36.42 C +ATOM 907 C GLU A 947 -9.780 -2.727 -2.818 1.00 41.24 C +ATOM 908 O GLU A 947 -10.874 -2.842 -3.371 1.00 41.44 O +ATOM 909 CB GLU A 947 -7.811 -1.841 -4.185 1.00 36.47 C +ATOM 910 CG GLU A 947 -8.353 -2.649 -5.399 1.00 37.83 C +ATOM 911 CD GLU A 947 -7.388 -2.932 -6.555 1.00 51.81 C +ATOM 912 OE1 GLU A 947 -6.166 -2.717 -6.403 1.00 50.51 O +ATOM 913 OE2 GLU A 947 -7.901 -3.378 -7.606 1.00 44.67 O1- +ATOM 914 H GLU A 947 -7.345 -0.929 -1.815 1.00 38.42 H +ATOM 915 HA GLU A 947 -9.563 -0.762 -3.600 1.00 36.42 H +ATOM 916 HB3 GLU A 947 -6.998 -2.389 -3.709 1.00 36.47 H +ATOM 917 HB2 GLU A 947 -7.376 -0.906 -4.536 1.00 36.47 H +ATOM 918 HG3 GLU A 947 -9.229 -2.139 -5.800 1.00 37.83 H +ATOM 919 HG2 GLU A 947 -8.698 -3.629 -5.069 1.00 37.83 H +ATOM 920 N ILE A 948 -9.276 -3.603 -1.931 1.00 37.07 N +ATOM 921 CA ILE A 948 -9.968 -4.803 -1.460 1.00 37.44 C +ATOM 922 C ILE A 948 -11.283 -4.466 -0.726 1.00 42.50 C +ATOM 923 O ILE A 948 -12.287 -5.123 -0.994 1.00 40.78 O +ATOM 924 CB ILE A 948 -9.051 -5.686 -0.556 1.00 40.85 C +ATOM 925 CG1 ILE A 948 -7.886 -6.291 -1.374 1.00 40.33 C +ATOM 926 CG2 ILE A 948 -9.790 -6.809 0.209 1.00 41.59 C +ATOM 927 CD1 ILE A 948 -6.668 -6.695 -0.528 1.00 45.34 C +ATOM 928 H ILE A 948 -8.360 -3.433 -1.536 1.00 37.07 H +ATOM 929 HA ILE A 948 -10.230 -5.388 -2.344 1.00 37.44 H +ATOM 930 HB ILE A 948 -8.605 -5.031 0.193 1.00 40.85 H +ATOM 931 HG13 ILE A 948 -7.540 -5.580 -2.125 1.00 40.33 H +ATOM 932 HG12 ILE A 948 -8.246 -7.153 -1.934 1.00 40.33 H +ATOM 933 HG21 ILE A 948 -9.101 -7.453 0.753 1.00 41.59 H +ATOM 934 HG22 ILE A 948 -10.483 -6.412 0.949 1.00 41.59 H +ATOM 935 HG23 ILE A 948 -10.359 -7.439 -0.475 1.00 41.59 H +ATOM 936 HD11 ILE A 948 -6.200 -7.595 -0.927 1.00 45.34 H +ATOM 937 HD12 ILE A 948 -5.919 -5.904 -0.531 1.00 45.34 H +ATOM 938 HD13 ILE A 948 -6.924 -6.890 0.512 1.00 45.34 H +ATOM 939 N ASP A 949 -11.262 -3.424 0.126 1.00 41.37 N +ATOM 940 CA ASP A 949 -12.435 -2.864 0.808 1.00 43.58 C +ATOM 941 C ASP A 949 -13.474 -2.292 -0.173 1.00 46.27 C +ATOM 942 O ASP A 949 -14.651 -2.616 -0.033 1.00 45.58 O +ATOM 943 CB ASP A 949 -12.087 -1.787 1.872 1.00 47.36 C +ATOM 944 CG ASP A 949 -11.141 -2.208 3.012 1.00 66.46 C +ATOM 945 OD1 ASP A 949 -11.036 -3.423 3.293 1.00 66.64 O +ATOM 946 OD2 ASP A 949 -10.620 -1.284 3.674 1.00 76.34 O1- +ATOM 947 H ASP A 949 -10.383 -2.959 0.312 1.00 41.37 H +ATOM 948 HA ASP A 949 -12.922 -3.695 1.323 1.00 43.58 H +ATOM 949 HB3 ASP A 949 -13.007 -1.429 2.337 1.00 47.36 H +ATOM 950 HB2 ASP A 949 -11.634 -0.929 1.372 1.00 47.36 H +ATOM 951 N ILE A 950 -13.024 -1.479 -1.147 1.00 42.07 N +ATOM 952 CA ILE A 950 -13.869 -0.855 -2.172 1.00 41.21 C +ATOM 953 C ILE A 950 -14.586 -1.882 -3.069 1.00 44.57 C +ATOM 954 O ILE A 950 -15.800 -1.782 -3.226 1.00 44.89 O +ATOM 955 CB ILE A 950 -13.077 0.177 -3.042 1.00 43.50 C +ATOM 956 CG1 ILE A 950 -12.782 1.451 -2.217 1.00 44.25 C +ATOM 957 CG2 ILE A 950 -13.744 0.575 -4.384 1.00 43.82 C +ATOM 958 CD1 ILE A 950 -11.746 2.391 -2.852 1.00 47.81 C +ATOM 959 H ILE A 950 -12.039 -1.252 -1.188 1.00 42.07 H +ATOM 960 HA ILE A 950 -14.650 -0.307 -1.640 1.00 41.21 H +ATOM 961 HB ILE A 950 -12.117 -0.278 -3.290 1.00 43.50 H +ATOM 962 HG13 ILE A 950 -12.448 1.192 -1.213 1.00 44.25 H +ATOM 963 HG12 ILE A 950 -13.710 1.998 -2.074 1.00 44.25 H +ATOM 964 HG21 ILE A 950 -13.173 1.340 -4.908 1.00 43.82 H +ATOM 965 HG22 ILE A 950 -13.811 -0.265 -5.075 1.00 43.82 H +ATOM 966 HG23 ILE A 950 -14.750 0.966 -4.225 1.00 43.82 H +ATOM 967 HD11 ILE A 950 -11.285 3.033 -2.102 1.00 47.81 H +ATOM 968 HD12 ILE A 950 -10.949 1.836 -3.348 1.00 47.81 H +ATOM 969 HD13 ILE A 950 -12.212 3.044 -3.590 1.00 47.81 H +ATOM 970 N LEU A 951 -13.844 -2.860 -3.612 1.00 41.27 N +ATOM 971 CA LEU A 951 -14.390 -3.889 -4.501 1.00 41.85 C +ATOM 972 C LEU A 951 -15.311 -4.898 -3.782 1.00 47.62 C +ATOM 973 O LEU A 951 -16.230 -5.416 -4.415 1.00 47.54 O +ATOM 974 CB LEU A 951 -13.222 -4.560 -5.261 1.00 41.42 C +ATOM 975 CG LEU A 951 -13.629 -5.508 -6.414 1.00 46.53 C +ATOM 976 CD1 LEU A 951 -14.442 -4.782 -7.511 1.00 46.18 C +ATOM 977 CD2 LEU A 951 -12.393 -6.227 -6.987 1.00 49.35 C +ATOM 978 H LEU A 951 -12.847 -2.893 -3.439 1.00 41.27 H +ATOM 979 HA LEU A 951 -15.014 -3.368 -5.228 1.00 41.85 H +ATOM 980 HB3 LEU A 951 -12.606 -5.108 -4.545 1.00 41.42 H +ATOM 981 HB2 LEU A 951 -12.574 -3.781 -5.670 1.00 41.42 H +ATOM 982 HG LEU A 951 -14.268 -6.292 -6.011 1.00 46.53 H +ATOM 983 HD11 LEU A 951 -14.066 -4.968 -8.516 1.00 46.18 H +ATOM 984 HD12 LEU A 951 -15.484 -5.105 -7.495 1.00 46.18 H +ATOM 985 HD13 LEU A 951 -14.438 -3.700 -7.381 1.00 46.18 H +ATOM 986 HD21 LEU A 951 -12.435 -6.350 -8.069 1.00 49.35 H +ATOM 987 HD22 LEU A 951 -11.476 -5.685 -6.762 1.00 49.35 H +ATOM 988 HD23 LEU A 951 -12.296 -7.224 -6.556 1.00 49.35 H +ATOM 989 N ARG A 952 -15.083 -5.119 -2.475 1.00 45.43 N +ATOM 990 CA ARG A 952 -15.910 -5.961 -1.608 1.00 47.25 C +ATOM 991 C ARG A 952 -17.297 -5.358 -1.297 1.00 52.09 C +ATOM 992 O ARG A 952 -18.247 -6.130 -1.161 1.00 53.68 O +ATOM 993 CB ARG A 952 -15.093 -6.319 -0.345 1.00 49.60 C +ATOM 994 CG ARG A 952 -15.848 -7.067 0.773 1.00 64.86 C +ATOM 995 CD ARG A 952 -14.945 -7.821 1.768 1.00 76.56 C +ATOM 996 NE ARG A 952 -13.891 -6.983 2.376 1.00 87.65 N +ATOM 997 CZ ARG A 952 -12.724 -7.401 2.906 1.00104.51 C +ATOM 998 NH1 ARG A 952 -12.356 -8.692 2.909 1.00 93.37 N +ATOM 999 NH2 ARG A 952 -11.896 -6.504 3.452 1.00 92.17 N1+ +ATOM 1000 H ARG A 952 -14.304 -4.656 -2.027 1.00 45.43 H +ATOM 1001 HA ARG A 952 -16.098 -6.894 -2.142 1.00 47.25 H +ATOM 1002 HB3 ARG A 952 -14.699 -5.399 0.087 1.00 49.60 H +ATOM 1003 HB2 ARG A 952 -14.228 -6.908 -0.651 1.00 49.60 H +ATOM 1004 HG3 ARG A 952 -16.424 -7.837 0.258 1.00 64.86 H +ATOM 1005 HG2 ARG A 952 -16.583 -6.447 1.288 1.00 64.86 H +ATOM 1006 HD3 ARG A 952 -14.599 -8.767 1.359 1.00 76.56 H +ATOM 1007 HD2 ARG A 952 -15.568 -8.084 2.623 1.00 76.56 H +ATOM 1008 HE ARG A 952 -14.092 -5.993 2.404 1.00 87.65 H +ATOM 1009 HH12 ARG A 952 -11.480 -8.978 3.318 1.00 93.37 H +ATOM 1010 HH11 ARG A 952 -12.954 -9.383 2.479 1.00 93.37 H +ATOM 1011 HH22 ARG A 952 -12.102 -5.512 3.427 1.00 92.17 H +ATOM 1012 HH21 ARG A 952 -11.019 -6.796 3.860 1.00 92.17 H +ATOM 1013 N THR A 953 -17.405 -4.019 -1.209 1.00 47.85 N +ATOM 1014 CA THR A 953 -18.677 -3.318 -0.985 1.00 48.24 C +ATOM 1015 C THR A 953 -19.466 -3.056 -2.288 1.00 50.96 C +ATOM 1016 O THR A 953 -20.682 -2.879 -2.203 1.00 52.21 O +ATOM 1017 CB THR A 953 -18.474 -1.956 -0.266 1.00 56.81 C +ATOM 1018 OG1 THR A 953 -17.730 -1.036 -1.044 1.00 60.06 O +ATOM 1019 CG2 THR A 953 -17.848 -2.084 1.131 1.00 56.45 C +ATOM 1020 H THR A 953 -16.589 -3.433 -1.325 1.00 47.85 H +ATOM 1021 HA THR A 953 -19.311 -3.935 -0.343 1.00 48.24 H +ATOM 1022 HB THR A 953 -19.454 -1.495 -0.125 1.00 56.81 H +ATOM 1023 HG1 THR A 953 -17.586 -0.234 -0.533 1.00 60.06 H +ATOM 1024 HG21 THR A 953 -17.701 -1.106 1.590 1.00 56.45 H +ATOM 1025 HG22 THR A 953 -18.495 -2.661 1.791 1.00 56.45 H +ATOM 1026 HG23 THR A 953 -16.885 -2.588 1.104 1.00 56.45 H +ATOM 1027 N LEU A 954 -18.797 -3.055 -3.456 1.00 45.03 N +ATOM 1028 CA LEU A 954 -19.439 -2.881 -4.761 1.00 43.59 C +ATOM 1029 C LEU A 954 -20.044 -4.203 -5.262 1.00 47.51 C +ATOM 1030 O LEU A 954 -19.404 -5.251 -5.158 1.00 46.90 O +ATOM 1031 CB LEU A 954 -18.413 -2.345 -5.784 1.00 41.91 C +ATOM 1032 CG LEU A 954 -17.940 -0.893 -5.550 1.00 44.98 C +ATOM 1033 CD1 LEU A 954 -16.671 -0.602 -6.363 1.00 43.77 C +ATOM 1034 CD2 LEU A 954 -19.028 0.159 -5.826 1.00 45.62 C +ATOM 1035 H LEU A 954 -17.797 -3.200 -3.460 1.00 45.03 H +ATOM 1036 HA LEU A 954 -20.249 -2.160 -4.656 1.00 43.59 H +ATOM 1037 HB3 LEU A 954 -18.826 -2.409 -6.793 1.00 41.91 H +ATOM 1038 HB2 LEU A 954 -17.547 -3.010 -5.781 1.00 41.91 H +ATOM 1039 HG LEU A 954 -17.682 -0.790 -4.498 1.00 44.98 H +ATOM 1040 HD11 LEU A 954 -16.360 0.436 -6.252 1.00 43.77 H +ATOM 1041 HD12 LEU A 954 -15.840 -1.224 -6.032 1.00 43.77 H +ATOM 1042 HD13 LEU A 954 -16.825 -0.798 -7.424 1.00 43.77 H +ATOM 1043 HD21 LEU A 954 -18.860 1.052 -5.225 1.00 45.62 H +ATOM 1044 HD22 LEU A 954 -19.039 0.461 -6.873 1.00 45.62 H +ATOM 1045 HD23 LEU A 954 -20.025 -0.194 -5.579 1.00 45.62 H +ATOM 1046 N TYR A 955 -21.256 -4.109 -5.829 1.00 44.63 N +ATOM 1047 CA TYR A 955 -21.980 -5.223 -6.430 1.00 45.07 C +ATOM 1048 C TYR A 955 -22.878 -4.673 -7.547 1.00 45.96 C +ATOM 1049 O TYR A 955 -23.872 -4.007 -7.256 1.00 46.41 O +ATOM 1050 CB TYR A 955 -22.763 -5.996 -5.344 1.00 49.65 C +ATOM 1051 CG TYR A 955 -23.411 -7.283 -5.828 1.00 54.91 C +ATOM 1052 CD1 TYR A 955 -22.687 -8.493 -5.779 1.00 57.41 C +ATOM 1053 CD2 TYR A 955 -24.729 -7.278 -6.332 1.00 57.57 C +ATOM 1054 CE1 TYR A 955 -23.276 -9.690 -6.230 1.00 59.75 C +ATOM 1055 CE2 TYR A 955 -25.315 -8.474 -6.792 1.00 60.10 C +ATOM 1056 CZ TYR A 955 -24.590 -9.680 -6.740 1.00 68.68 C +ATOM 1057 OH TYR A 955 -25.162 -10.838 -7.182 1.00 72.06 O +ATOM 1058 H TYR A 955 -21.730 -3.215 -5.853 1.00 44.63 H +ATOM 1059 HA TYR A 955 -21.260 -5.910 -6.880 1.00 45.07 H +ATOM 1060 HB3 TYR A 955 -23.525 -5.357 -4.895 1.00 49.65 H +ATOM 1061 HB2 TYR A 955 -22.088 -6.259 -4.528 1.00 49.65 H +ATOM 1062 HD1 TYR A 955 -21.676 -8.505 -5.398 1.00 57.41 H +ATOM 1063 HD2 TYR A 955 -25.291 -6.357 -6.374 1.00 57.57 H +ATOM 1064 HE1 TYR A 955 -22.715 -10.611 -6.186 1.00 59.75 H +ATOM 1065 HE2 TYR A 955 -26.323 -8.463 -7.181 1.00 60.10 H +ATOM 1066 HH TYR A 955 -24.592 -11.603 -7.083 1.00 72.06 H +ATOM 1067 N HIS A 956 -22.503 -4.959 -8.803 1.00 39.68 N +ATOM 1068 CA HIS A 956 -23.214 -4.526 -10.006 1.00 38.26 C +ATOM 1069 C HIS A 956 -22.881 -5.467 -11.171 1.00 41.07 C +ATOM 1070 O HIS A 956 -21.788 -6.034 -11.207 1.00 39.48 O +ATOM 1071 CB HIS A 956 -22.830 -3.065 -10.334 1.00 37.69 C +ATOM 1072 CG HIS A 956 -23.823 -2.334 -11.199 1.00 40.30 C +ATOM 1073 ND1 HIS A 956 -23.673 -2.217 -12.584 1.00 40.74 N +ATOM 1074 CD2 HIS A 956 -24.986 -1.693 -10.822 1.00 42.24 C +ATOM 1075 CE1 HIS A 956 -24.729 -1.521 -12.983 1.00 40.29 C +ATOM 1076 NE2 HIS A 956 -25.539 -1.181 -11.982 1.00 41.53 N +ATOM 1077 H HIS A 956 -21.671 -5.515 -8.961 1.00 39.68 H +ATOM 1078 HA HIS A 956 -24.285 -4.588 -9.803 1.00 38.26 H +ATOM 1079 HB3 HIS A 956 -21.848 -3.018 -10.807 1.00 37.69 H +ATOM 1080 HB2 HIS A 956 -22.740 -2.493 -9.414 1.00 37.69 H +ATOM 1081 HD2 HIS A 956 -25.444 -1.565 -9.853 1.00 42.24 H +ATOM 1082 HE1 HIS A 956 -24.911 -1.249 -14.010 1.00 40.29 H +ATOM 1083 HE2 HIS A 956 -26.396 -0.652 -12.059 1.00 41.53 H +ATOM 1084 N GLU A 957 -23.816 -5.578 -12.130 1.00 37.79 N +ATOM 1085 CA GLU A 957 -23.647 -6.353 -13.363 1.00 37.07 C +ATOM 1086 C GLU A 957 -22.575 -5.797 -14.324 1.00 38.36 C +ATOM 1087 O GLU A 957 -22.065 -6.566 -15.140 1.00 38.29 O +ATOM 1088 CB GLU A 957 -25.002 -6.521 -14.084 1.00 39.83 C +ATOM 1089 CG GLU A 957 -25.758 -5.201 -14.383 1.00 51.33 C +ATOM 1090 CD GLU A 957 -26.961 -5.326 -15.337 1.00 75.08 C +ATOM 1091 OE1 GLU A 957 -27.734 -4.343 -15.384 1.00 76.02 O +ATOM 1092 OE2 GLU A 957 -27.101 -6.369 -16.016 1.00 61.54 O1- +ATOM 1093 H GLU A 957 -24.685 -5.071 -12.043 1.00 37.79 H +ATOM 1094 HA GLU A 957 -23.310 -7.350 -13.072 1.00 37.07 H +ATOM 1095 HB3 GLU A 957 -25.643 -7.179 -13.495 1.00 39.83 H +ATOM 1096 HB2 GLU A 957 -24.817 -7.057 -15.016 1.00 39.83 H +ATOM 1097 HG3 GLU A 957 -25.074 -4.476 -14.820 1.00 51.33 H +ATOM 1098 HG2 GLU A 957 -26.103 -4.761 -13.446 1.00 51.33 H +ATOM 1099 N HIS A 958 -22.251 -4.497 -14.202 1.00 33.06 N +ATOM 1100 CA HIS A 958 -21.248 -3.795 -15.007 1.00 30.23 C +ATOM 1101 C HIS A 958 -20.035 -3.354 -14.172 1.00 34.52 C +ATOM 1102 O HIS A 958 -19.356 -2.397 -14.543 1.00 33.24 O +ATOM 1103 CB HIS A 958 -21.902 -2.634 -15.784 1.00 29.49 C +ATOM 1104 CG HIS A 958 -23.101 -3.035 -16.607 1.00 32.84 C +ATOM 1105 ND1 HIS A 958 -23.102 -4.140 -17.441 1.00 34.50 N +ATOM 1106 CD2 HIS A 958 -24.371 -2.512 -16.690 1.00 35.61 C +ATOM 1107 CE1 HIS A 958 -24.330 -4.251 -17.949 1.00 34.74 C +ATOM 1108 NE2 HIS A 958 -25.150 -3.291 -17.543 1.00 35.88 N +ATOM 1109 H HIS A 958 -22.732 -3.932 -13.515 1.00 33.06 H +ATOM 1110 HA HIS A 958 -20.843 -4.487 -15.744 1.00 30.23 H +ATOM 1111 HB3 HIS A 958 -21.173 -2.190 -16.463 1.00 29.49 H +ATOM 1112 HB2 HIS A 958 -22.209 -1.845 -15.097 1.00 29.49 H +ATOM 1113 HD1 HIS A 958 -22.316 -4.751 -17.619 1.00 34.50 H +ATOM 1114 HD2 HIS A 958 -24.792 -1.657 -16.189 1.00 35.61 H +ATOM 1115 HE1 HIS A 958 -24.629 -5.033 -18.632 1.00 34.74 H +ATOM 1116 N ILE A 959 -19.748 -4.104 -13.099 1.00 33.55 N +ATOM 1117 CA ILE A 959 -18.501 -4.070 -12.338 1.00 33.44 C +ATOM 1118 C ILE A 959 -18.043 -5.531 -12.151 1.00 38.25 C +ATOM 1119 O ILE A 959 -18.890 -6.408 -11.969 1.00 38.75 O +ATOM 1120 CB ILE A 959 -18.682 -3.354 -10.957 1.00 37.20 C +ATOM 1121 CG1 ILE A 959 -18.889 -1.832 -11.169 1.00 36.98 C +ATOM 1122 CG2 ILE A 959 -17.533 -3.599 -9.952 1.00 38.30 C +ATOM 1123 CD1 ILE A 959 -19.214 -1.037 -9.897 1.00 43.20 C +ATOM 1124 H ILE A 959 -20.370 -4.864 -12.857 1.00 33.55 H +ATOM 1125 HA ILE A 959 -17.735 -3.550 -12.912 1.00 33.44 H +ATOM 1126 HB ILE A 959 -19.591 -3.744 -10.497 1.00 37.20 H +ATOM 1127 HG13 ILE A 959 -19.697 -1.658 -11.879 1.00 36.98 H +ATOM 1128 HG12 ILE A 959 -17.996 -1.407 -11.627 1.00 36.98 H +ATOM 1129 HG21 ILE A 959 -17.652 -3.020 -9.037 1.00 38.30 H +ATOM 1130 HG22 ILE A 959 -17.485 -4.639 -9.634 1.00 38.30 H +ATOM 1131 HG23 ILE A 959 -16.569 -3.339 -10.386 1.00 38.30 H +ATOM 1132 HD11 ILE A 959 -19.708 -0.099 -10.152 1.00 43.20 H +ATOM 1133 HD12 ILE A 959 -19.873 -1.596 -9.232 1.00 43.20 H +ATOM 1134 HD13 ILE A 959 -18.310 -0.782 -9.345 1.00 43.20 H +ATOM 1135 N ILE A 960 -16.718 -5.772 -12.203 1.00 34.04 N +ATOM 1136 CA ILE A 960 -16.106 -7.087 -11.974 1.00 34.30 C +ATOM 1137 C ILE A 960 -16.407 -7.597 -10.547 1.00 39.83 C +ATOM 1138 O ILE A 960 -16.175 -6.875 -9.576 1.00 39.81 O +ATOM 1139 CB ILE A 960 -14.565 -7.080 -12.229 1.00 35.69 C +ATOM 1140 CG1 ILE A 960 -13.989 -8.518 -12.265 1.00 36.05 C +ATOM 1141 CG2 ILE A 960 -13.760 -6.195 -11.249 1.00 35.48 C +ATOM 1142 CD1 ILE A 960 -12.573 -8.639 -12.854 1.00 37.96 C +ATOM 1143 H ILE A 960 -16.078 -5.006 -12.373 1.00 34.04 H +ATOM 1144 HA ILE A 960 -16.564 -7.769 -12.694 1.00 34.30 H +ATOM 1145 HB ILE A 960 -14.426 -6.656 -13.225 1.00 35.69 H +ATOM 1146 HG13 ILE A 960 -14.651 -9.150 -12.857 1.00 36.05 H +ATOM 1147 HG12 ILE A 960 -13.996 -8.948 -11.263 1.00 36.05 H +ATOM 1148 HG21 ILE A 960 -12.740 -6.036 -11.596 1.00 35.48 H +ATOM 1149 HG22 ILE A 960 -14.216 -5.213 -11.131 1.00 35.48 H +ATOM 1150 HG23 ILE A 960 -13.684 -6.649 -10.261 1.00 35.48 H +ATOM 1151 HD11 ILE A 960 -11.939 -9.262 -12.223 1.00 37.96 H +ATOM 1152 HD12 ILE A 960 -12.601 -9.102 -13.839 1.00 37.96 H +ATOM 1153 HD13 ILE A 960 -12.075 -7.677 -12.968 1.00 37.96 H +ATOM 1154 N LYS A 961 -16.985 -8.803 -10.455 1.00 38.47 N +ATOM 1155 CA LYS A 961 -17.509 -9.333 -9.201 1.00 40.15 C +ATOM 1156 C LYS A 961 -16.382 -9.868 -8.306 1.00 44.21 C +ATOM 1157 O LYS A 961 -15.551 -10.659 -8.757 1.00 42.58 O +ATOM 1158 CB LYS A 961 -18.572 -10.415 -9.475 1.00 43.99 C +ATOM 1159 CG LYS A 961 -19.529 -10.613 -8.282 1.00 65.82 C +ATOM 1160 CD LYS A 961 -20.373 -11.892 -8.363 1.00 82.27 C +ATOM 1161 CE LYS A 961 -19.586 -13.144 -7.940 1.00 98.09 C +ATOM 1162 NZ LYS A 961 -20.437 -14.346 -7.953 1.00108.33 N1+ +ATOM 1163 H LYS A 961 -17.162 -9.351 -11.289 1.00 38.47 H +ATOM 1164 HA LYS A 961 -18.007 -8.515 -8.676 1.00 40.15 H +ATOM 1165 HB3 LYS A 961 -18.087 -11.350 -9.755 1.00 43.99 H +ATOM 1166 HB2 LYS A 961 -19.180 -10.126 -10.333 1.00 43.99 H +ATOM 1167 HG3 LYS A 961 -20.200 -9.754 -8.235 1.00 65.82 H +ATOM 1168 HG2 LYS A 961 -18.984 -10.607 -7.338 1.00 65.82 H +ATOM 1169 HD3 LYS A 961 -20.744 -12.013 -9.382 1.00 82.27 H +ATOM 1170 HD2 LYS A 961 -21.255 -11.771 -7.732 1.00 82.27 H +ATOM 1171 HE3 LYS A 961 -19.189 -13.016 -6.932 1.00 98.09 H +ATOM 1172 HE2 LYS A 961 -18.734 -13.309 -8.600 1.00 98.09 H +ATOM 1173 HZ1 LYS A 961 -20.781 -14.504 -8.890 1.00108.33 H +ATOM 1174 HZ2 LYS A 961 -19.898 -15.146 -7.651 1.00108.33 H +ATOM 1175 HZ3 LYS A 961 -21.218 -14.215 -7.326 1.00108.33 H +ATOM 1176 N TYR A 962 -16.429 -9.442 -7.036 1.00 42.43 N +ATOM 1177 CA TYR A 962 -15.611 -9.940 -5.938 1.00 43.53 C +ATOM 1178 C TYR A 962 -16.005 -11.389 -5.596 1.00 47.09 C +ATOM 1179 O TYR A 962 -17.144 -11.624 -5.191 1.00 48.07 O +ATOM 1180 CB TYR A 962 -15.810 -8.977 -4.746 1.00 46.00 C +ATOM 1181 CG TYR A 962 -15.059 -9.322 -3.474 1.00 48.99 C +ATOM 1182 CD1 TYR A 962 -13.701 -8.970 -3.344 1.00 50.72 C +ATOM 1183 CD2 TYR A 962 -15.717 -9.979 -2.412 1.00 51.43 C +ATOM 1184 CE1 TYR A 962 -12.998 -9.289 -2.166 1.00 52.08 C +ATOM 1185 CE2 TYR A 962 -15.015 -10.294 -1.234 1.00 53.15 C +ATOM 1186 CZ TYR A 962 -13.652 -9.960 -1.116 1.00 59.98 C +ATOM 1187 OH TYR A 962 -12.962 -10.301 0.010 1.00 63.78 O +ATOM 1188 H TYR A 962 -17.143 -8.777 -6.774 1.00 42.43 H +ATOM 1189 HA TYR A 962 -14.563 -9.908 -6.243 1.00 43.53 H +ATOM 1190 HB3 TYR A 962 -16.872 -8.900 -4.504 1.00 46.00 H +ATOM 1191 HB2 TYR A 962 -15.510 -7.972 -5.043 1.00 46.00 H +ATOM 1192 HD1 TYR A 962 -13.200 -8.455 -4.150 1.00 50.72 H +ATOM 1193 HD2 TYR A 962 -16.759 -10.248 -2.503 1.00 51.43 H +ATOM 1194 HE1 TYR A 962 -11.956 -9.026 -2.073 1.00 52.08 H +ATOM 1195 HE2 TYR A 962 -15.520 -10.808 -0.429 1.00 53.15 H +ATOM 1196 HH TYR A 962 -12.022 -10.110 -0.061 1.00 63.78 H +ATOM 1197 N LYS A 963 -15.059 -12.325 -5.770 1.00 42.37 N +ATOM 1198 CA LYS A 963 -15.207 -13.725 -5.363 1.00 42.56 C +ATOM 1199 C LYS A 963 -14.896 -13.911 -3.868 1.00 48.47 C +ATOM 1200 O LYS A 963 -15.621 -14.644 -3.197 1.00 50.00 O +ATOM 1201 CB LYS A 963 -14.278 -14.612 -6.217 1.00 43.06 C +ATOM 1202 CG LYS A 963 -14.768 -14.924 -7.643 1.00 48.30 C +ATOM 1203 CD LYS A 963 -15.649 -16.181 -7.740 1.00 61.25 C +ATOM 1204 CE LYS A 963 -15.981 -16.553 -9.198 1.00 72.82 C +ATOM 1205 NZ LYS A 963 -16.609 -17.883 -9.309 1.00 84.70 N1+ +ATOM 1206 H LYS A 963 -14.147 -12.057 -6.113 1.00 42.37 H +ATOM 1207 HA LYS A 963 -16.237 -14.042 -5.537 1.00 42.56 H +ATOM 1208 HB3 LYS A 963 -14.089 -15.559 -5.714 1.00 43.06 H +ATOM 1209 HB2 LYS A 963 -13.307 -14.128 -6.275 1.00 43.06 H +ATOM 1210 HG3 LYS A 963 -13.891 -15.082 -8.269 1.00 48.30 H +ATOM 1211 HG2 LYS A 963 -15.290 -14.063 -8.063 1.00 48.30 H +ATOM 1212 HD3 LYS A 963 -16.571 -16.021 -7.177 1.00 61.25 H +ATOM 1213 HD2 LYS A 963 -15.134 -17.013 -7.256 1.00 61.25 H +ATOM 1214 HE3 LYS A 963 -15.072 -16.570 -9.801 1.00 72.82 H +ATOM 1215 HE2 LYS A 963 -16.637 -15.803 -9.640 1.00 72.82 H +ATOM 1216 HZ1 LYS A 963 -17.477 -17.900 -8.792 1.00 84.70 H +ATOM 1217 HZ2 LYS A 963 -16.794 -18.093 -10.280 1.00 84.70 H +ATOM 1218 HZ3 LYS A 963 -15.985 -18.585 -8.937 1.00 84.70 H +ATOM 1219 N GLY A 964 -13.829 -13.257 -3.383 1.00 44.37 N +ATOM 1220 CA GLY A 964 -13.323 -13.424 -2.026 1.00 45.35 C +ATOM 1221 C GLY A 964 -11.877 -12.921 -1.975 1.00 49.58 C +ATOM 1222 O GLY A 964 -11.437 -12.154 -2.833 1.00 45.71 O +ATOM 1223 H GLY A 964 -13.284 -12.662 -3.993 1.00 44.37 H +ATOM 1224 HA3 GLY A 964 -13.347 -14.476 -1.735 1.00 45.35 H +ATOM 1225 HA2 GLY A 964 -13.938 -12.872 -1.317 1.00 45.35 H +ATOM 1226 N CYS A 965 -11.142 -13.354 -0.942 1.00 49.54 N +ATOM 1227 CA CYS A 965 -9.711 -13.102 -0.775 1.00 51.02 C +ATOM 1228 C CYS A 965 -8.996 -14.422 -0.467 1.00 57.60 C +ATOM 1229 O CYS A 965 -9.612 -15.356 0.041 1.00 57.77 O +ATOM 1230 CB CYS A 965 -9.422 -12.067 0.332 1.00 52.68 C +ATOM 1231 SG CYS A 965 -9.636 -10.386 -0.310 1.00 55.96 S +ATOM 1232 H CYS A 965 -11.563 -13.968 -0.256 1.00 49.54 H +ATOM 1233 HA CYS A 965 -9.296 -12.746 -1.718 1.00 51.02 H +ATOM 1234 HB3 CYS A 965 -8.392 -12.140 0.685 1.00 52.68 H +ATOM 1235 HB2 CYS A 965 -10.067 -12.220 1.198 1.00 52.68 H +ATOM 1236 HG CYS A 965 -8.583 -10.420 -1.134 1.00 55.96 H +ATOM 1237 N CYS A 966 -7.692 -14.456 -0.772 1.00 56.83 N +ATOM 1238 CA CYS A 966 -6.805 -15.580 -0.502 1.00 59.37 C +ATOM 1239 C CYS A 966 -5.683 -15.108 0.432 1.00 64.61 C +ATOM 1240 O CYS A 966 -5.062 -14.082 0.156 1.00 62.66 O +ATOM 1241 CB CYS A 966 -6.272 -16.191 -1.819 1.00 59.95 C +ATOM 1242 SG CYS A 966 -5.029 -17.485 -1.550 1.00 65.77 S +ATOM 1243 H CYS A 966 -7.258 -13.640 -1.184 1.00 56.83 H +ATOM 1244 HA CYS A 966 -7.354 -16.357 0.027 1.00 59.37 H +ATOM 1245 HB3 CYS A 966 -5.831 -15.424 -2.450 1.00 59.95 H +ATOM 1246 HB2 CYS A 966 -7.087 -16.620 -2.398 1.00 59.95 H +ATOM 1247 HG CYS A 966 -5.857 -18.345 -0.948 1.00 65.77 H +ATOM 1248 N GLU A 967 -5.426 -15.892 1.494 1.00 64.28 N +ATOM 1249 CA GLU A 967 -4.283 -15.721 2.391 1.00 65.86 C +ATOM 1250 C GLU A 967 -2.975 -15.999 1.629 1.00 70.57 C +ATOM 1251 O GLU A 967 -2.751 -17.136 1.211 1.00 70.73 O +ATOM 1252 CB GLU A 967 -4.428 -16.676 3.598 1.00 69.10 C +ATOM 1253 CG GLU A 967 -3.295 -16.538 4.658 1.00 81.26 C +ATOM 1254 CD GLU A 967 -2.826 -17.831 5.353 1.00 98.19 C +ATOM 1255 OE1 GLU A 967 -1.801 -17.730 6.063 1.00 78.88 O +ATOM 1256 OE2 GLU A 967 -3.464 -18.894 5.180 1.00 93.22 O1- +ATOM 1257 H GLU A 967 -5.982 -16.721 1.646 1.00 64.28 H +ATOM 1258 HA GLU A 967 -4.283 -14.692 2.759 1.00 65.86 H +ATOM 1259 HB3 GLU A 967 -4.499 -17.693 3.209 1.00 69.10 H +ATOM 1260 HB2 GLU A 967 -5.384 -16.491 4.089 1.00 69.10 H +ATOM 1261 HG3 GLU A 967 -3.630 -15.847 5.432 1.00 81.26 H +ATOM 1262 HG2 GLU A 967 -2.410 -16.068 4.229 1.00 81.26 H +ATOM 1263 N ASP A 968 -2.144 -14.957 1.484 1.00 66.99 N +ATOM 1264 CA ASP A 968 -0.817 -15.059 0.892 1.00 67.07 C +ATOM 1265 C ASP A 968 0.184 -15.081 2.058 1.00 72.70 C +ATOM 1266 O ASP A 968 0.386 -14.057 2.713 1.00 72.95 O +ATOM 1267 CB ASP A 968 -0.559 -13.895 -0.103 1.00 67.90 C +ATOM 1268 CG ASP A 968 0.534 -14.114 -1.165 1.00 83.41 C +ATOM 1269 OD1 ASP A 968 1.215 -15.164 -1.136 1.00 85.94 O +ATOM 1270 OD2 ASP A 968 0.685 -13.199 -2.003 1.00 90.83 O1- +ATOM 1271 H ASP A 968 -2.392 -14.050 1.856 1.00 66.99 H +ATOM 1272 HA ASP A 968 -0.740 -16.001 0.345 1.00 67.07 H +ATOM 1273 HB3 ASP A 968 -0.315 -12.979 0.435 1.00 67.90 H +ATOM 1274 HB2 ASP A 968 -1.495 -13.671 -0.612 1.00 67.90 H +ATOM 1275 N ALA A 969 0.771 -16.267 2.298 1.00 69.93 N +ATOM 1276 CA ALA A 969 1.805 -16.494 3.312 1.00 70.98 C +ATOM 1277 C ALA A 969 3.136 -15.798 2.970 1.00 74.28 C +ATOM 1278 O ALA A 969 3.801 -15.299 3.878 1.00 74.55 O +ATOM 1279 CB ALA A 969 2.001 -18.004 3.502 1.00 72.54 C +ATOM 1280 H ALA A 969 0.522 -17.064 1.732 1.00 69.93 H +ATOM 1281 HA ALA A 969 1.445 -16.080 4.256 1.00 70.98 H +ATOM 1282 HB1 ALA A 969 2.755 -18.212 4.263 1.00 72.54 H +ATOM 1283 HB2 ALA A 969 1.074 -18.479 3.825 1.00 72.54 H +ATOM 1284 HB3 ALA A 969 2.319 -18.488 2.577 1.00 72.54 H +ATOM 1285 N GLY A 970 3.456 -15.719 1.666 1.00 69.45 N +ATOM 1286 CA GLY A 970 4.487 -14.836 1.124 1.00 69.02 C +ATOM 1287 C GLY A 970 3.896 -13.424 0.996 1.00 72.14 C +ATOM 1288 O GLY A 970 2.683 -13.260 0.898 1.00 71.87 O +ATOM 1289 H GLY A 970 2.832 -16.139 0.991 1.00 69.45 H +ATOM 1290 HA3 GLY A 970 4.783 -15.193 0.138 1.00 69.02 H +ATOM 1291 HA2 GLY A 970 5.376 -14.832 1.758 1.00 69.02 H +ATOM 1292 N ALA A 971 4.755 -12.392 1.022 1.00 67.87 N +ATOM 1293 CA ALA A 971 4.402 -10.963 0.976 1.00 66.36 C +ATOM 1294 C ALA A 971 3.646 -10.418 2.210 1.00 68.68 C +ATOM 1295 O ALA A 971 3.609 -9.200 2.357 1.00 67.93 O +ATOM 1296 CB ALA A 971 3.638 -10.614 -0.322 1.00 65.39 C +ATOM 1297 H ALA A 971 5.742 -12.588 1.108 1.00 67.87 H +ATOM 1298 HA ALA A 971 5.355 -10.434 0.945 1.00 66.36 H +ATOM 1299 HB1 ALA A 971 3.530 -9.535 -0.440 1.00 65.39 H +ATOM 1300 HB2 ALA A 971 4.163 -10.985 -1.202 1.00 65.39 H +ATOM 1301 HB3 ALA A 971 2.632 -11.034 -0.341 1.00 65.39 H +ATOM 1302 N ALA A 972 3.073 -11.288 3.066 1.00 64.62 N +ATOM 1303 CA ALA A 972 2.295 -10.978 4.273 1.00 64.42 C +ATOM 1304 C ALA A 972 1.103 -10.044 3.981 1.00 65.37 C +ATOM 1305 O ALA A 972 1.060 -8.918 4.481 1.00 65.17 O +ATOM 1306 CB ALA A 972 3.226 -10.439 5.378 1.00 66.93 C +ATOM 1307 H ALA A 972 3.135 -12.273 2.846 1.00 64.62 H +ATOM 1308 HA ALA A 972 1.877 -11.923 4.622 1.00 64.42 H +ATOM 1309 HB1 ALA A 972 2.680 -10.272 6.307 1.00 66.93 H +ATOM 1310 HB2 ALA A 972 4.023 -11.151 5.596 1.00 66.93 H +ATOM 1311 HB3 ALA A 972 3.695 -9.496 5.096 1.00 66.93 H +ATOM 1312 N SER A 973 0.185 -10.520 3.126 1.00 59.44 N +ATOM 1313 CA SER A 973 -0.931 -9.739 2.590 1.00 57.90 C +ATOM 1314 C SER A 973 -2.074 -10.654 2.116 1.00 59.01 C +ATOM 1315 O SER A 973 -1.920 -11.875 2.084 1.00 59.49 O +ATOM 1316 CB SER A 973 -0.402 -8.797 1.477 1.00 60.76 C +ATOM 1317 OG SER A 973 0.029 -9.507 0.331 1.00 68.97 O +ATOM 1318 H SER A 973 0.269 -11.464 2.772 1.00 59.44 H +ATOM 1319 HA SER A 973 -1.338 -9.129 3.398 1.00 57.90 H +ATOM 1320 HB3 SER A 973 0.422 -8.181 1.838 1.00 60.76 H +ATOM 1321 HB2 SER A 973 -1.185 -8.104 1.166 1.00 60.76 H +ATOM 1322 HG SER A 973 0.797 -10.034 0.570 1.00 68.97 H +ATOM 1323 N LEU A 974 -3.203 -10.032 1.742 1.00 52.28 N +ATOM 1324 CA LEU A 974 -4.301 -10.696 1.040 1.00 50.34 C +ATOM 1325 C LEU A 974 -4.107 -10.531 -0.470 1.00 50.70 C +ATOM 1326 O LEU A 974 -3.777 -9.435 -0.921 1.00 49.90 O +ATOM 1327 CB LEU A 974 -5.651 -10.057 1.441 1.00 50.33 C +ATOM 1328 CG LEU A 974 -6.130 -10.387 2.870 1.00 55.89 C +ATOM 1329 CD1 LEU A 974 -7.386 -9.562 3.226 1.00 55.99 C +ATOM 1330 CD2 LEU A 974 -6.346 -11.902 3.083 1.00 57.89 C +ATOM 1331 H LEU A 974 -3.268 -9.027 1.809 1.00 52.28 H +ATOM 1332 HA LEU A 974 -4.315 -11.760 1.277 1.00 50.34 H +ATOM 1333 HB3 LEU A 974 -6.428 -10.379 0.745 1.00 50.33 H +ATOM 1334 HB2 LEU A 974 -5.579 -8.975 1.321 1.00 50.33 H +ATOM 1335 HG LEU A 974 -5.344 -10.071 3.558 1.00 55.89 H +ATOM 1336 HD11 LEU A 974 -7.235 -9.008 4.153 1.00 55.99 H +ATOM 1337 HD12 LEU A 974 -7.631 -8.832 2.454 1.00 55.99 H +ATOM 1338 HD13 LEU A 974 -8.273 -10.181 3.360 1.00 55.99 H +ATOM 1339 HD21 LEU A 974 -7.269 -12.127 3.616 1.00 57.89 H +ATOM 1340 HD22 LEU A 974 -6.384 -12.448 2.140 1.00 57.89 H +ATOM 1341 HD23 LEU A 974 -5.531 -12.327 3.669 1.00 57.89 H +ATOM 1342 N GLN A 975 -4.397 -11.600 -1.221 1.00 44.54 N +ATOM 1343 CA GLN A 975 -4.655 -11.543 -2.657 1.00 42.17 C +ATOM 1344 C GLN A 975 -6.158 -11.326 -2.883 1.00 43.56 C +ATOM 1345 O GLN A 975 -6.970 -11.925 -2.179 1.00 42.93 O +ATOM 1346 CB GLN A 975 -4.189 -12.848 -3.318 1.00 43.83 C +ATOM 1347 CG GLN A 975 -2.664 -12.968 -3.441 1.00 59.19 C +ATOM 1348 CD GLN A 975 -2.250 -14.348 -3.952 1.00 77.91 C +ATOM 1349 OE1 GLN A 975 -1.887 -14.506 -5.115 1.00 74.64 O +ATOM 1350 NE2 GLN A 975 -2.322 -15.360 -3.083 1.00 71.32 N +ATOM 1351 H GLN A 975 -4.644 -12.471 -0.766 1.00 44.54 H +ATOM 1352 HA GLN A 975 -4.103 -10.718 -3.108 1.00 42.17 H +ATOM 1353 HB3 GLN A 975 -4.619 -12.914 -4.315 1.00 43.83 H +ATOM 1354 HB2 GLN A 975 -4.585 -13.690 -2.755 1.00 43.83 H +ATOM 1355 HG3 GLN A 975 -2.188 -12.782 -2.481 1.00 59.19 H +ATOM 1356 HG2 GLN A 975 -2.285 -12.203 -4.117 1.00 59.19 H +ATOM 1357 HE22 GLN A 975 -2.093 -16.297 -3.376 1.00 71.32 H +ATOM 1358 HE21 GLN A 975 -2.625 -15.197 -2.133 1.00 71.32 H +ATOM 1359 N LEU A 976 -6.491 -10.482 -3.867 1.00 37.72 N +ATOM 1360 CA LEU A 976 -7.852 -10.128 -4.254 1.00 36.76 C +ATOM 1361 C LEU A 976 -8.329 -11.092 -5.349 1.00 38.66 C +ATOM 1362 O LEU A 976 -7.954 -10.920 -6.510 1.00 37.25 O +ATOM 1363 CB LEU A 976 -7.834 -8.653 -4.716 1.00 36.56 C +ATOM 1364 CG LEU A 976 -9.166 -8.061 -5.224 1.00 41.61 C +ATOM 1365 CD1 LEU A 976 -10.299 -8.193 -4.189 1.00 43.42 C +ATOM 1366 CD2 LEU A 976 -8.963 -6.603 -5.692 1.00 42.85 C +ATOM 1367 H LEU A 976 -5.756 -10.081 -4.436 1.00 37.72 H +ATOM 1368 HA LEU A 976 -8.514 -10.217 -3.390 1.00 36.76 H +ATOM 1369 HB3 LEU A 976 -7.107 -8.557 -5.519 1.00 36.56 H +ATOM 1370 HB2 LEU A 976 -7.456 -8.034 -3.902 1.00 36.56 H +ATOM 1371 HG LEU A 976 -9.473 -8.622 -6.106 1.00 41.61 H +ATOM 1372 HD11 LEU A 976 -10.947 -7.318 -4.156 1.00 43.42 H +ATOM 1373 HD12 LEU A 976 -10.926 -9.051 -4.432 1.00 43.42 H +ATOM 1374 HD13 LEU A 976 -9.915 -8.345 -3.181 1.00 43.42 H +ATOM 1375 HD21 LEU A 976 -9.584 -5.894 -5.144 1.00 42.85 H +ATOM 1376 HD22 LEU A 976 -7.931 -6.271 -5.572 1.00 42.85 H +ATOM 1377 HD23 LEU A 976 -9.206 -6.499 -6.750 1.00 42.85 H +ATOM 1378 N VAL A 977 -9.138 -12.089 -4.958 1.00 35.03 N +ATOM 1379 CA VAL A 977 -9.724 -13.057 -5.883 1.00 34.91 C +ATOM 1380 C VAL A 977 -10.996 -12.446 -6.501 1.00 38.85 C +ATOM 1381 O VAL A 977 -11.900 -12.026 -5.777 1.00 39.08 O +ATOM 1382 CB VAL A 977 -10.087 -14.404 -5.192 1.00 39.71 C +ATOM 1383 CG1 VAL A 977 -10.566 -15.482 -6.190 1.00 39.45 C +ATOM 1384 CG2 VAL A 977 -8.902 -14.966 -4.383 1.00 39.89 C +ATOM 1385 H VAL A 977 -9.430 -12.158 -3.993 1.00 35.03 H +ATOM 1386 HA VAL A 977 -9.008 -13.276 -6.676 1.00 34.91 H +ATOM 1387 HB VAL A 977 -10.904 -14.236 -4.489 1.00 39.71 H +ATOM 1388 HG11 VAL A 977 -10.844 -16.399 -5.671 1.00 39.45 H +ATOM 1389 HG12 VAL A 977 -11.431 -15.171 -6.772 1.00 39.45 H +ATOM 1390 HG13 VAL A 977 -9.781 -15.736 -6.900 1.00 39.45 H +ATOM 1391 HG21 VAL A 977 -9.154 -15.924 -3.930 1.00 39.89 H +ATOM 1392 HG22 VAL A 977 -8.025 -15.118 -5.013 1.00 39.89 H +ATOM 1393 HG23 VAL A 977 -8.613 -14.298 -3.573 1.00 39.89 H +ATOM 1394 N MET A 978 -11.018 -12.399 -7.838 1.00 34.03 N +ATOM 1395 CA MET A 978 -12.116 -11.894 -8.659 1.00 34.32 C +ATOM 1396 C MET A 978 -12.540 -12.991 -9.642 1.00 36.69 C +ATOM 1397 O MET A 978 -11.821 -13.977 -9.818 1.00 35.63 O +ATOM 1398 CB MET A 978 -11.649 -10.646 -9.444 1.00 36.81 C +ATOM 1399 CG MET A 978 -11.004 -9.540 -8.591 1.00 41.50 C +ATOM 1400 SD MET A 978 -10.346 -8.138 -9.537 1.00 45.78 S +ATOM 1401 CE MET A 978 -8.928 -8.929 -10.347 1.00 42.96 C +ATOM 1402 H MET A 978 -10.223 -12.747 -8.359 1.00 34.03 H +ATOM 1403 HA MET A 978 -12.975 -11.632 -8.039 1.00 34.32 H +ATOM 1404 HB3 MET A 978 -12.505 -10.218 -9.965 1.00 36.81 H +ATOM 1405 HB2 MET A 978 -10.954 -10.945 -10.228 1.00 36.81 H +ATOM 1406 HG3 MET A 978 -10.178 -9.937 -8.001 1.00 41.50 H +ATOM 1407 HG2 MET A 978 -11.737 -9.160 -7.880 1.00 41.50 H +ATOM 1408 HE1 MET A 978 -8.302 -8.176 -10.828 1.00 42.96 H +ATOM 1409 HE2 MET A 978 -8.324 -9.468 -9.617 1.00 42.96 H +ATOM 1410 HE3 MET A 978 -9.259 -9.632 -11.111 1.00 42.96 H +ATOM 1411 N GLU A 979 -13.693 -12.790 -10.299 1.00 33.63 N +ATOM 1412 CA GLU A 979 -14.130 -13.636 -11.410 1.00 33.95 C +ATOM 1413 C GLU A 979 -13.221 -13.446 -12.639 1.00 35.56 C +ATOM 1414 O GLU A 979 -12.738 -12.338 -12.885 1.00 32.73 O +ATOM 1415 CB GLU A 979 -15.609 -13.338 -11.739 1.00 36.17 C +ATOM 1416 CG GLU A 979 -15.894 -11.923 -12.303 1.00 42.68 C +ATOM 1417 CD GLU A 979 -17.361 -11.629 -12.647 1.00 58.73 C +ATOM 1418 OE1 GLU A 979 -18.205 -12.552 -12.608 1.00 57.48 O +ATOM 1419 OE2 GLU A 979 -17.624 -10.443 -12.936 1.00 43.43 O1- +ATOM 1420 H GLU A 979 -14.249 -11.967 -10.111 1.00 33.63 H +ATOM 1421 HA GLU A 979 -14.062 -14.677 -11.086 1.00 33.95 H +ATOM 1422 HB3 GLU A 979 -16.207 -13.493 -10.839 1.00 36.17 H +ATOM 1423 HB2 GLU A 979 -15.955 -14.086 -12.454 1.00 36.17 H +ATOM 1424 HG3 GLU A 979 -15.327 -11.765 -13.220 1.00 42.68 H +ATOM 1425 HG2 GLU A 979 -15.548 -11.173 -11.592 1.00 42.68 H +ATOM 1426 N TYR A 980 -13.041 -14.533 -13.403 1.00 33.04 N +ATOM 1427 CA TYR A 980 -12.430 -14.495 -14.727 1.00 34.05 C +ATOM 1428 C TYR A 980 -13.478 -14.021 -15.747 1.00 39.90 C +ATOM 1429 O TYR A 980 -14.466 -14.722 -15.961 1.00 41.17 O +ATOM 1430 CB TYR A 980 -11.863 -15.890 -15.056 1.00 36.60 C +ATOM 1431 CG TYR A 980 -11.327 -16.057 -16.466 1.00 38.89 C +ATOM 1432 CD1 TYR A 980 -10.177 -15.349 -16.872 1.00 40.20 C +ATOM 1433 CD2 TYR A 980 -11.976 -16.920 -17.373 1.00 40.57 C +ATOM 1434 CE1 TYR A 980 -9.670 -15.518 -18.174 1.00 41.79 C +ATOM 1435 CE2 TYR A 980 -11.474 -17.080 -18.678 1.00 41.35 C +ATOM 1436 CZ TYR A 980 -10.320 -16.380 -19.078 1.00 46.65 C +ATOM 1437 OH TYR A 980 -9.833 -16.537 -20.343 1.00 46.21 O +ATOM 1438 H TYR A 980 -13.466 -15.409 -13.137 1.00 33.04 H +ATOM 1439 HA TYR A 980 -11.594 -13.793 -14.715 1.00 34.05 H +ATOM 1440 HB3 TYR A 980 -12.636 -16.643 -14.895 1.00 36.60 H +ATOM 1441 HB2 TYR A 980 -11.061 -16.132 -14.357 1.00 36.60 H +ATOM 1442 HD1 TYR A 980 -9.674 -14.686 -16.183 1.00 40.20 H +ATOM 1443 HD2 TYR A 980 -12.862 -17.462 -17.074 1.00 40.57 H +ATOM 1444 HE1 TYR A 980 -8.779 -14.987 -18.474 1.00 41.79 H +ATOM 1445 HE2 TYR A 980 -11.979 -17.741 -19.368 1.00 41.35 H +ATOM 1446 HH TYR A 980 -10.413 -17.057 -20.904 1.00 46.21 H +ATOM 1447 N VAL A 981 -13.239 -12.838 -16.332 1.00 35.70 N +ATOM 1448 CA VAL A 981 -14.101 -12.197 -17.324 1.00 35.13 C +ATOM 1449 C VAL A 981 -13.574 -12.604 -18.730 1.00 39.95 C +ATOM 1450 O VAL A 981 -12.505 -12.118 -19.104 1.00 40.49 O +ATOM 1451 CB VAL A 981 -14.058 -10.653 -17.132 1.00 37.53 C +ATOM 1452 CG1 VAL A 981 -14.857 -9.893 -18.198 1.00 37.76 C +ATOM 1453 CG2 VAL A 981 -14.580 -10.246 -15.740 1.00 36.89 C +ATOM 1454 H VAL A 981 -12.399 -12.331 -16.095 1.00 35.70 H +ATOM 1455 HA VAL A 981 -15.137 -12.483 -17.158 1.00 35.13 H +ATOM 1456 HB VAL A 981 -13.023 -10.311 -17.191 1.00 37.53 H +ATOM 1457 HG11 VAL A 981 -15.021 -8.853 -17.920 1.00 37.76 H +ATOM 1458 HG12 VAL A 981 -14.325 -9.893 -19.146 1.00 37.76 H +ATOM 1459 HG13 VAL A 981 -15.840 -10.338 -18.340 1.00 37.76 H +ATOM 1460 HG21 VAL A 981 -14.546 -9.164 -15.603 1.00 36.89 H +ATOM 1461 HG22 VAL A 981 -15.613 -10.564 -15.595 1.00 36.89 H +ATOM 1462 HG23 VAL A 981 -13.983 -10.687 -14.943 1.00 36.89 H +ATOM 1463 N PRO A 982 -14.236 -13.576 -19.417 1.00 37.29 N +ATOM 1464 CA PRO A 982 -13.585 -14.423 -20.446 1.00 36.67 C +ATOM 1465 C PRO A 982 -12.860 -13.783 -21.643 1.00 38.06 C +ATOM 1466 O PRO A 982 -11.839 -14.335 -22.052 1.00 37.41 O +ATOM 1467 CB PRO A 982 -14.700 -15.361 -20.931 1.00 39.18 C +ATOM 1468 CG PRO A 982 -15.601 -15.507 -19.725 1.00 44.96 C +ATOM 1469 CD PRO A 982 -15.570 -14.115 -19.112 1.00 40.09 C +ATOM 1470 HA PRO A 982 -12.851 -15.018 -19.904 1.00 36.67 H +ATOM 1471 HB3 PRO A 982 -14.321 -16.321 -21.282 1.00 39.18 H +ATOM 1472 HB2 PRO A 982 -15.262 -14.904 -21.747 1.00 39.18 H +ATOM 1473 HG3 PRO A 982 -15.162 -16.222 -19.027 1.00 44.96 H +ATOM 1474 HG2 PRO A 982 -16.608 -15.847 -19.972 1.00 44.96 H +ATOM 1475 HD2 PRO A 982 -16.316 -13.482 -19.589 1.00 40.09 H +ATOM 1476 HD3 PRO A 982 -15.827 -14.197 -18.060 1.00 40.09 H +ATOM 1477 N LEU A 983 -13.388 -12.681 -22.203 1.00 33.36 N +ATOM 1478 CA LEU A 983 -12.843 -12.062 -23.422 1.00 31.91 C +ATOM 1479 C LEU A 983 -11.814 -10.946 -23.143 1.00 34.62 C +ATOM 1480 O LEU A 983 -11.249 -10.418 -24.102 1.00 34.03 O +ATOM 1481 CB LEU A 983 -13.998 -11.589 -24.338 1.00 31.79 C +ATOM 1482 CG LEU A 983 -14.914 -12.723 -24.853 1.00 36.75 C +ATOM 1483 CD1 LEU A 983 -16.132 -12.153 -25.597 1.00 37.07 C +ATOM 1484 CD2 LEU A 983 -14.167 -13.751 -25.725 1.00 39.07 C +ATOM 1485 H LEU A 983 -14.225 -12.261 -21.822 1.00 33.36 H +ATOM 1486 HA LEU A 983 -12.282 -12.812 -23.980 1.00 31.91 H +ATOM 1487 HB3 LEU A 983 -13.592 -11.060 -25.201 1.00 31.79 H +ATOM 1488 HB2 LEU A 983 -14.603 -10.854 -23.814 1.00 31.79 H +ATOM 1489 HG LEU A 983 -15.313 -13.249 -23.984 1.00 36.75 H +ATOM 1490 HD11 LEU A 983 -16.925 -12.897 -25.665 1.00 37.07 H +ATOM 1491 HD12 LEU A 983 -16.543 -11.286 -25.082 1.00 37.07 H +ATOM 1492 HD13 LEU A 983 -15.876 -11.849 -26.612 1.00 37.07 H +ATOM 1493 HD21 LEU A 983 -14.717 -13.993 -26.635 1.00 39.07 H +ATOM 1494 HD22 LEU A 983 -13.185 -13.392 -26.034 1.00 39.07 H +ATOM 1495 HD23 LEU A 983 -14.020 -14.684 -25.179 1.00 39.07 H +ATOM 1496 N GLY A 984 -11.546 -10.637 -21.860 1.00 30.54 N +ATOM 1497 CA GLY A 984 -10.516 -9.689 -21.423 1.00 29.44 C +ATOM 1498 C GLY A 984 -10.876 -8.236 -21.754 1.00 30.46 C +ATOM 1499 O GLY A 984 -12.021 -7.930 -22.079 1.00 29.51 O +ATOM 1500 H GLY A 984 -12.055 -11.118 -21.131 1.00 30.54 H +ATOM 1501 HA3 GLY A 984 -9.560 -9.942 -21.881 1.00 29.44 H +ATOM 1502 HA2 GLY A 984 -10.394 -9.779 -20.344 1.00 29.44 H +ATOM 1503 N SER A 985 -9.886 -7.333 -21.635 1.00 25.72 N +ATOM 1504 CA SER A 985 -10.049 -5.891 -21.853 1.00 25.55 C +ATOM 1505 C SER A 985 -10.459 -5.532 -23.291 1.00 28.85 C +ATOM 1506 O SER A 985 -10.042 -6.208 -24.232 1.00 26.31 O +ATOM 1507 CB SER A 985 -8.790 -5.131 -21.383 1.00 29.24 C +ATOM 1508 OG SER A 985 -7.732 -5.139 -22.321 1.00 35.45 O +ATOM 1509 H SER A 985 -8.961 -7.643 -21.363 1.00 25.72 H +ATOM 1510 HA SER A 985 -10.850 -5.575 -21.193 1.00 25.55 H +ATOM 1511 HB3 SER A 985 -8.433 -5.515 -20.426 1.00 29.24 H +ATOM 1512 HB2 SER A 985 -9.055 -4.087 -21.216 1.00 29.24 H +ATOM 1513 HG SER A 985 -7.282 -5.989 -22.278 1.00 35.45 H +ATOM 1514 N LEU A 986 -11.228 -4.439 -23.428 1.00 27.52 N +ATOM 1515 CA LEU A 986 -11.598 -3.840 -24.714 1.00 27.90 C +ATOM 1516 C LEU A 986 -10.386 -3.309 -25.502 1.00 31.20 C +ATOM 1517 O LEU A 986 -10.448 -3.286 -26.730 1.00 30.54 O +ATOM 1518 CB LEU A 986 -12.637 -2.718 -24.487 1.00 27.75 C +ATOM 1519 CG LEU A 986 -14.060 -3.219 -24.159 1.00 32.92 C +ATOM 1520 CD1 LEU A 986 -14.973 -2.037 -23.797 1.00 33.36 C +ATOM 1521 CD2 LEU A 986 -14.679 -4.057 -25.297 1.00 36.70 C +ATOM 1522 H LEU A 986 -11.540 -3.944 -22.602 1.00 27.52 H +ATOM 1523 HA LEU A 986 -12.046 -4.621 -25.327 1.00 27.90 H +ATOM 1524 HB3 LEU A 986 -12.702 -2.085 -25.373 1.00 27.75 H +ATOM 1525 HB2 LEU A 986 -12.282 -2.062 -23.691 1.00 27.75 H +ATOM 1526 HG LEU A 986 -13.994 -3.851 -23.272 1.00 32.92 H +ATOM 1527 HD11 LEU A 986 -15.739 -2.343 -23.090 1.00 33.36 H +ATOM 1528 HD12 LEU A 986 -14.419 -1.222 -23.332 1.00 33.36 H +ATOM 1529 HD13 LEU A 986 -15.484 -1.636 -24.673 1.00 33.36 H +ATOM 1530 HD21 LEU A 986 -15.742 -3.854 -25.423 1.00 36.70 H +ATOM 1531 HD22 LEU A 986 -14.198 -3.861 -26.254 1.00 36.70 H +ATOM 1532 HD23 LEU A 986 -14.579 -5.123 -25.096 1.00 36.70 H +ATOM 1533 N ARG A 987 -9.299 -2.939 -24.799 1.00 29.06 N +ATOM 1534 CA ARG A 987 -8.031 -2.534 -25.405 1.00 29.96 C +ATOM 1535 C ARG A 987 -7.305 -3.677 -26.136 1.00 34.81 C +ATOM 1536 O ARG A 987 -6.700 -3.423 -27.176 1.00 34.10 O +ATOM 1537 CB ARG A 987 -7.144 -1.844 -24.353 1.00 32.11 C +ATOM 1538 CG ARG A 987 -5.886 -1.185 -24.945 1.00 46.98 C +ATOM 1539 CD ARG A 987 -5.087 -0.402 -23.897 1.00 59.29 C +ATOM 1540 NE ARG A 987 -3.815 0.102 -24.438 1.00 65.62 N +ATOM 1541 CZ ARG A 987 -2.644 -0.558 -24.501 1.00 80.85 C +ATOM 1542 NH1 ARG A 987 -1.580 0.060 -25.029 1.00 71.30 N +ATOM 1543 NH2 ARG A 987 -2.503 -1.814 -24.049 1.00 64.23 N1+ +ATOM 1544 H ARG A 987 -9.322 -2.985 -23.790 1.00 29.06 H +ATOM 1545 HA ARG A 987 -8.274 -1.789 -26.153 1.00 29.96 H +ATOM 1546 HB3 ARG A 987 -6.854 -2.564 -23.587 1.00 32.11 H +ATOM 1547 HB2 ARG A 987 -7.727 -1.075 -23.848 1.00 32.11 H +ATOM 1548 HG3 ARG A 987 -6.246 -0.472 -25.688 1.00 46.98 H +ATOM 1549 HG2 ARG A 987 -5.247 -1.885 -25.485 1.00 46.98 H +ATOM 1550 HD3 ARG A 987 -4.975 -0.950 -22.962 1.00 59.29 H +ATOM 1551 HD2 ARG A 987 -5.647 0.501 -23.661 1.00 59.29 H +ATOM 1552 HE ARG A 987 -3.863 1.026 -24.844 1.00 65.62 H +ATOM 1553 HH12 ARG A 987 -0.689 -0.418 -25.076 1.00 71.30 H +ATOM 1554 HH11 ARG A 987 -1.659 0.996 -25.400 1.00 71.30 H +ATOM 1555 HH22 ARG A 987 -1.604 -2.276 -24.094 1.00 64.23 H +ATOM 1556 HH21 ARG A 987 -3.304 -2.326 -23.705 1.00 64.23 H +ATOM 1557 N ASP A 988 -7.402 -4.903 -25.597 1.00 32.33 N +ATOM 1558 CA ASP A 988 -6.834 -6.117 -26.190 1.00 32.03 C +ATOM 1559 C ASP A 988 -7.784 -6.764 -27.211 1.00 34.79 C +ATOM 1560 O ASP A 988 -7.300 -7.367 -28.168 1.00 33.45 O +ATOM 1561 CB ASP A 988 -6.426 -7.165 -25.122 1.00 34.09 C +ATOM 1562 CG ASP A 988 -5.434 -6.685 -24.045 1.00 50.64 C +ATOM 1563 OD1 ASP A 988 -4.634 -5.762 -24.323 1.00 52.94 O +ATOM 1564 OD2 ASP A 988 -5.411 -7.344 -22.982 1.00 55.56 O1- +ATOM 1565 H ASP A 988 -7.904 -5.025 -24.728 1.00 32.33 H +ATOM 1566 HA ASP A 988 -5.932 -5.841 -26.740 1.00 32.03 H +ATOM 1567 HB3 ASP A 988 -5.979 -8.033 -25.609 1.00 34.09 H +ATOM 1568 HB2 ASP A 988 -7.325 -7.517 -24.611 1.00 34.09 H +ATOM 1569 N TYR A 989 -9.105 -6.643 -26.997 1.00 30.87 N +ATOM 1570 CA TYR A 989 -10.126 -7.300 -27.808 1.00 30.93 C +ATOM 1571 C TYR A 989 -10.392 -6.578 -29.141 1.00 31.61 C +ATOM 1572 O TYR A 989 -10.306 -7.225 -30.184 1.00 30.88 O +ATOM 1573 CB TYR A 989 -11.405 -7.491 -26.966 1.00 32.58 C +ATOM 1574 CG TYR A 989 -12.504 -8.294 -27.641 1.00 35.88 C +ATOM 1575 CD1 TYR A 989 -12.527 -9.699 -27.524 1.00 38.76 C +ATOM 1576 CD2 TYR A 989 -13.507 -7.639 -28.383 1.00 37.33 C +ATOM 1577 CE1 TYR A 989 -13.550 -10.444 -28.141 1.00 41.81 C +ATOM 1578 CE2 TYR A 989 -14.528 -8.383 -29.004 1.00 39.43 C +ATOM 1579 CZ TYR A 989 -14.552 -9.787 -28.882 1.00 47.08 C +ATOM 1580 OH TYR A 989 -15.543 -10.509 -29.480 1.00 54.57 O +ATOM 1581 H TYR A 989 -9.431 -6.155 -26.173 1.00 30.87 H +ATOM 1582 HA TYR A 989 -9.762 -8.301 -28.051 1.00 30.93 H +ATOM 1583 HB3 TYR A 989 -11.809 -6.523 -26.670 1.00 32.58 H +ATOM 1584 HB2 TYR A 989 -11.153 -8.001 -26.035 1.00 32.58 H +ATOM 1585 HD1 TYR A 989 -11.762 -10.210 -26.956 1.00 38.76 H +ATOM 1586 HD2 TYR A 989 -13.492 -6.565 -28.479 1.00 37.33 H +ATOM 1587 HE1 TYR A 989 -13.564 -11.520 -28.047 1.00 41.81 H +ATOM 1588 HE2 TYR A 989 -15.288 -7.871 -29.571 1.00 39.43 H +ATOM 1589 HH TYR A 989 -16.172 -9.966 -29.959 1.00 54.57 H +ATOM 1590 N LEU A 990 -10.714 -5.271 -29.094 1.00 26.64 N +ATOM 1591 CA LEU A 990 -11.173 -4.497 -30.256 1.00 26.55 C +ATOM 1592 C LEU A 990 -10.206 -4.345 -31.458 1.00 32.26 C +ATOM 1593 O LEU A 990 -10.721 -4.284 -32.575 1.00 32.40 O +ATOM 1594 CB LEU A 990 -11.722 -3.113 -29.835 1.00 25.29 C +ATOM 1595 CG LEU A 990 -12.966 -3.133 -28.922 1.00 28.64 C +ATOM 1596 CD1 LEU A 990 -13.275 -1.717 -28.403 1.00 28.39 C +ATOM 1597 CD2 LEU A 990 -14.198 -3.748 -29.615 1.00 27.70 C +ATOM 1598 H LEU A 990 -10.722 -4.786 -28.206 1.00 26.64 H +ATOM 1599 HA LEU A 990 -12.012 -5.070 -30.653 1.00 26.55 H +ATOM 1600 HB3 LEU A 990 -11.972 -2.536 -30.727 1.00 25.29 H +ATOM 1601 HB2 LEU A 990 -10.926 -2.557 -29.339 1.00 25.29 H +ATOM 1602 HG LEU A 990 -12.740 -3.751 -28.053 1.00 28.64 H +ATOM 1603 HD11 LEU A 990 -14.298 -1.629 -28.037 1.00 28.39 H +ATOM 1604 HD12 LEU A 990 -12.614 -1.456 -27.579 1.00 28.39 H +ATOM 1605 HD13 LEU A 990 -13.137 -0.966 -29.181 1.00 28.39 H +ATOM 1606 HD21 LEU A 990 -15.053 -3.075 -29.613 1.00 27.70 H +ATOM 1607 HD22 LEU A 990 -14.007 -4.000 -30.658 1.00 27.70 H +ATOM 1608 HD23 LEU A 990 -14.515 -4.658 -29.108 1.00 27.70 H +ATOM 1609 N PRO A 991 -8.861 -4.356 -31.276 1.00 29.17 N +ATOM 1610 CA PRO A 991 -7.921 -4.370 -32.418 1.00 30.32 C +ATOM 1611 C PRO A 991 -7.930 -5.651 -33.277 1.00 37.04 C +ATOM 1612 O PRO A 991 -7.518 -5.583 -34.433 1.00 39.83 O +ATOM 1613 CB PRO A 991 -6.542 -4.131 -31.778 1.00 31.53 C +ATOM 1614 CG PRO A 991 -6.847 -3.431 -30.468 1.00 34.07 C +ATOM 1615 CD PRO A 991 -8.141 -4.101 -30.029 1.00 29.12 C +ATOM 1616 HA PRO A 991 -8.165 -3.517 -33.053 1.00 30.32 H +ATOM 1617 HB3 PRO A 991 -5.882 -3.542 -32.415 1.00 31.53 H +ATOM 1618 HB2 PRO A 991 -6.041 -5.078 -31.569 1.00 31.53 H +ATOM 1619 HG3 PRO A 991 -7.029 -2.372 -30.654 1.00 34.07 H +ATOM 1620 HG2 PRO A 991 -6.040 -3.512 -29.739 1.00 34.07 H +ATOM 1621 HD2 PRO A 991 -7.920 -5.053 -29.550 1.00 29.12 H +ATOM 1622 HD3 PRO A 991 -8.689 -3.477 -29.324 1.00 29.12 H +ATOM 1623 N ARG A 992 -8.393 -6.776 -32.704 1.00 33.12 N +ATOM 1624 CA ARG A 992 -8.484 -8.080 -33.367 1.00 35.22 C +ATOM 1625 C ARG A 992 -9.932 -8.473 -33.715 1.00 42.35 C +ATOM 1626 O ARG A 992 -10.108 -9.451 -34.442 1.00 43.35 O +ATOM 1627 CB ARG A 992 -7.844 -9.145 -32.449 1.00 36.79 C +ATOM 1628 CG ARG A 992 -6.319 -8.989 -32.271 1.00 49.00 C +ATOM 1629 CD ARG A 992 -5.892 -8.579 -30.852 1.00 65.39 C +ATOM 1630 NE ARG A 992 -4.426 -8.624 -30.703 1.00 83.52 N +ATOM 1631 CZ ARG A 992 -3.694 -8.253 -29.634 1.00101.34 C +ATOM 1632 NH1 ARG A 992 -4.252 -7.758 -28.520 1.00 87.97 N +ATOM 1633 NH2 ARG A 992 -2.362 -8.383 -29.686 1.00 90.05 N1+ +ATOM 1634 H ARG A 992 -8.718 -6.745 -31.748 1.00 33.12 H +ATOM 1635 HA ARG A 992 -7.937 -8.070 -34.311 1.00 35.22 H +ATOM 1636 HB3 ARG A 992 -8.019 -10.135 -32.874 1.00 36.79 H +ATOM 1637 HB2 ARG A 992 -8.347 -9.156 -31.481 1.00 36.79 H +ATOM 1638 HG3 ARG A 992 -5.984 -8.211 -32.959 1.00 49.00 H +ATOM 1639 HG2 ARG A 992 -5.795 -9.891 -32.591 1.00 49.00 H +ATOM 1640 HD3 ARG A 992 -6.405 -9.162 -30.086 1.00 65.39 H +ATOM 1641 HD2 ARG A 992 -6.173 -7.536 -30.702 1.00 65.39 H +ATOM 1642 HE ARG A 992 -3.930 -8.982 -31.506 1.00 83.52 H +ATOM 1643 HH12 ARG A 992 -3.685 -7.485 -27.730 1.00 87.97 H +ATOM 1644 HH11 ARG A 992 -5.258 -7.657 -28.465 1.00 87.97 H +ATOM 1645 HH22 ARG A 992 -1.792 -8.114 -28.898 1.00 90.05 H +ATOM 1646 HH21 ARG A 992 -1.915 -8.753 -30.512 1.00 90.05 H +ATOM 1647 N HIS A 993 -10.932 -7.735 -33.203 1.00 39.31 N +ATOM 1648 CA HIS A 993 -12.354 -8.027 -33.380 1.00 40.02 C +ATOM 1649 C HIS A 993 -13.077 -6.733 -33.769 1.00 44.39 C +ATOM 1650 O HIS A 993 -13.261 -5.861 -32.921 1.00 42.90 O +ATOM 1651 CB HIS A 993 -12.939 -8.635 -32.086 1.00 40.24 C +ATOM 1652 CG HIS A 993 -12.283 -9.912 -31.615 1.00 43.95 C +ATOM 1653 ND1 HIS A 993 -11.177 -9.920 -30.785 1.00 44.82 N +ATOM 1654 CD2 HIS A 993 -12.590 -11.239 -31.827 1.00 46.86 C +ATOM 1655 CE1 HIS A 993 -10.860 -11.194 -30.550 1.00 45.15 C +ATOM 1656 NE2 HIS A 993 -11.676 -12.052 -31.151 1.00 46.64 N +ATOM 1657 H HIS A 993 -10.715 -6.931 -32.630 1.00 39.31 H +ATOM 1658 HA HIS A 993 -12.499 -8.751 -34.185 1.00 40.02 H +ATOM 1659 HB3 HIS A 993 -14.003 -8.834 -32.218 1.00 40.24 H +ATOM 1660 HB2 HIS A 993 -12.867 -7.911 -31.273 1.00 40.24 H +ATOM 1661 HD1 HIS A 993 -10.700 -9.100 -30.428 1.00 44.82 H +ATOM 1662 HD2 HIS A 993 -13.392 -11.668 -32.409 1.00 46.86 H +ATOM 1663 HE1 HIS A 993 -10.029 -11.498 -29.930 1.00 45.15 H +ATOM 1664 N SER A 994 -13.469 -6.637 -35.050 1.00 43.61 N +ATOM 1665 CA SER A 994 -14.216 -5.517 -35.622 1.00 44.09 C +ATOM 1666 C SER A 994 -15.692 -5.529 -35.171 1.00 48.55 C +ATOM 1667 O SER A 994 -16.531 -6.169 -35.806 1.00 49.91 O +ATOM 1668 CB SER A 994 -14.025 -5.525 -37.157 1.00 50.40 C +ATOM 1669 OG SER A 994 -14.546 -6.689 -37.773 1.00 64.99 O +ATOM 1670 H SER A 994 -13.274 -7.396 -35.688 1.00 43.61 H +ATOM 1671 HA SER A 994 -13.766 -4.592 -35.256 1.00 44.09 H +ATOM 1672 HB3 SER A 994 -12.967 -5.443 -37.407 1.00 50.40 H +ATOM 1673 HB2 SER A 994 -14.515 -4.656 -37.598 1.00 50.40 H +ATOM 1674 HG SER A 994 -15.491 -6.725 -37.595 1.00 64.99 H +ATOM 1675 N ILE A 995 -15.968 -4.829 -34.059 1.00 42.04 N +ATOM 1676 CA ILE A 995 -17.297 -4.716 -33.460 1.00 40.91 C +ATOM 1677 C ILE A 995 -18.068 -3.524 -34.065 1.00 43.90 C +ATOM 1678 O ILE A 995 -17.487 -2.458 -34.267 1.00 43.46 O +ATOM 1679 CB ILE A 995 -17.190 -4.557 -31.912 1.00 42.36 C +ATOM 1680 CG1 ILE A 995 -16.542 -5.795 -31.244 1.00 42.65 C +ATOM 1681 CG2 ILE A 995 -18.522 -4.231 -31.212 1.00 41.71 C +ATOM 1682 CD1 ILE A 995 -17.248 -7.138 -31.504 1.00 43.19 C +ATOM 1683 H ILE A 995 -15.221 -4.351 -33.577 1.00 42.04 H +ATOM 1684 HA ILE A 995 -17.863 -5.621 -33.683 1.00 40.91 H +ATOM 1685 HB ILE A 995 -16.523 -3.717 -31.712 1.00 42.36 H +ATOM 1686 HG13 ILE A 995 -16.477 -5.632 -30.168 1.00 42.65 H +ATOM 1687 HG12 ILE A 995 -15.509 -5.883 -31.577 1.00 42.65 H +ATOM 1688 HG21 ILE A 995 -18.425 -4.265 -30.128 1.00 41.71 H +ATOM 1689 HG22 ILE A 995 -18.885 -3.237 -31.458 1.00 41.71 H +ATOM 1690 HG23 ILE A 995 -19.291 -4.943 -31.502 1.00 41.71 H +ATOM 1691 HD11 ILE A 995 -16.665 -7.755 -32.189 1.00 43.19 H +ATOM 1692 HD12 ILE A 995 -17.371 -7.700 -30.579 1.00 43.19 H +ATOM 1693 HD13 ILE A 995 -18.240 -7.017 -31.937 1.00 43.19 H +ATOM 1694 N GLY A 996 -19.367 -3.741 -34.340 1.00 39.60 N +ATOM 1695 CA GLY A 996 -20.266 -2.770 -34.968 1.00 39.64 C +ATOM 1696 C GLY A 996 -20.586 -1.587 -34.042 1.00 40.81 C +ATOM 1697 O GLY A 996 -20.512 -1.702 -32.819 1.00 40.20 O +ATOM 1698 H GLY A 996 -19.762 -4.647 -34.131 1.00 39.60 H +ATOM 1699 HA3 GLY A 996 -21.197 -3.274 -35.230 1.00 39.64 H +ATOM 1700 HA2 GLY A 996 -19.822 -2.411 -35.899 1.00 39.64 H +ATOM 1701 N LEU A 997 -20.971 -0.455 -34.657 1.00 36.29 N +ATOM 1702 CA LEU A 997 -21.246 0.842 -34.027 1.00 34.21 C +ATOM 1703 C LEU A 997 -22.253 0.794 -32.862 1.00 36.59 C +ATOM 1704 O LEU A 997 -21.971 1.364 -31.810 1.00 34.53 O +ATOM 1705 CB LEU A 997 -21.668 1.839 -35.136 1.00 34.53 C +ATOM 1706 CG LEU A 997 -22.085 3.257 -34.679 1.00 38.00 C +ATOM 1707 CD1 LEU A 997 -21.003 3.953 -33.830 1.00 36.32 C +ATOM 1708 CD2 LEU A 997 -22.516 4.117 -35.882 1.00 39.98 C +ATOM 1709 H LEU A 997 -21.022 -0.454 -35.665 1.00 36.29 H +ATOM 1710 HA LEU A 997 -20.296 1.180 -33.607 1.00 34.21 H +ATOM 1711 HB3 LEU A 997 -22.498 1.403 -35.694 1.00 34.53 H +ATOM 1712 HB2 LEU A 997 -20.848 1.931 -35.850 1.00 34.53 H +ATOM 1713 HG LEU A 997 -22.979 3.156 -34.066 1.00 38.00 H +ATOM 1714 HD11 LEU A 997 -20.907 5.011 -34.068 1.00 36.32 H +ATOM 1715 HD12 LEU A 997 -21.240 3.892 -32.768 1.00 36.32 H +ATOM 1716 HD13 LEU A 997 -20.023 3.501 -33.975 1.00 36.32 H +ATOM 1717 HD21 LEU A 997 -23.382 4.730 -35.631 1.00 39.98 H +ATOM 1718 HD22 LEU A 997 -21.722 4.787 -36.212 1.00 39.98 H +ATOM 1719 HD23 LEU A 997 -22.792 3.508 -36.743 1.00 39.98 H +ATOM 1720 N ALA A 998 -23.385 0.097 -33.056 1.00 34.25 N +ATOM 1721 CA ALA A 998 -24.436 -0.068 -32.048 1.00 34.26 C +ATOM 1722 C ALA A 998 -23.978 -0.828 -30.795 1.00 36.18 C +ATOM 1723 O ALA A 998 -24.412 -0.489 -29.697 1.00 35.22 O +ATOM 1724 CB ALA A 998 -25.620 -0.800 -32.683 1.00 36.52 C +ATOM 1725 H ALA A 998 -23.545 -0.352 -33.946 1.00 34.25 H +ATOM 1726 HA ALA A 998 -24.766 0.928 -31.746 1.00 34.26 H +ATOM 1727 HB1 ALA A 998 -26.494 -0.773 -32.032 1.00 36.52 H +ATOM 1728 HB2 ALA A 998 -25.891 -0.332 -33.625 1.00 36.52 H +ATOM 1729 HB3 ALA A 998 -25.390 -1.845 -32.895 1.00 36.52 H +ATOM 1730 N GLN A 999 -23.104 -1.828 -30.986 1.00 32.90 N +ATOM 1731 CA GLN A 999 -22.554 -2.672 -29.930 1.00 31.66 C +ATOM 1732 C GLN A 999 -21.449 -1.961 -29.118 1.00 31.83 C +ATOM 1733 O GLN A 999 -21.312 -2.260 -27.934 1.00 31.42 O +ATOM 1734 CB GLN A 999 -22.123 -4.001 -30.581 1.00 33.78 C +ATOM 1735 CG GLN A 999 -21.631 -5.094 -29.613 1.00 53.37 C +ATOM 1736 CD GLN A 999 -21.398 -6.430 -30.329 1.00 79.04 C +ATOM 1737 OE1 GLN A 999 -22.196 -6.847 -31.167 1.00 77.41 O +ATOM 1738 NE2 GLN A 999 -20.311 -7.123 -29.988 1.00 70.04 N +ATOM 1739 H GLN A 999 -22.774 -2.022 -31.921 1.00 32.90 H +ATOM 1740 HA GLN A 999 -23.363 -2.901 -29.234 1.00 31.66 H +ATOM 1741 HB3 GLN A 999 -21.362 -3.808 -31.337 1.00 33.78 H +ATOM 1742 HB2 GLN A 999 -22.986 -4.387 -31.127 1.00 33.78 H +ATOM 1743 HG3 GLN A 999 -22.370 -5.254 -28.827 1.00 53.37 H +ATOM 1744 HG2 GLN A 999 -20.713 -4.776 -29.118 1.00 53.37 H +ATOM 1745 HE22 GLN A 999 -20.124 -8.015 -30.423 1.00 70.04 H +ATOM 1746 HE21 GLN A 999 -19.688 -6.775 -29.275 1.00 70.04 H +ATOM 1747 N LEU A1000 -20.745 -0.987 -29.728 1.00 27.73 N +ATOM 1748 CA LEU A1000 -19.837 -0.058 -29.039 1.00 27.15 C +ATOM 1749 C LEU A1000 -20.602 0.962 -28.173 1.00 30.03 C +ATOM 1750 O LEU A1000 -20.128 1.298 -27.089 1.00 28.40 O +ATOM 1751 CB LEU A1000 -18.941 0.687 -30.057 1.00 27.39 C +ATOM 1752 CG LEU A1000 -17.983 -0.213 -30.868 1.00 31.72 C +ATOM 1753 CD1 LEU A1000 -17.356 0.561 -32.047 1.00 31.24 C +ATOM 1754 CD2 LEU A1000 -16.931 -0.905 -29.974 1.00 32.46 C +ATOM 1755 H LEU A1000 -20.898 -0.808 -30.711 1.00 27.73 H +ATOM 1756 HA LEU A1000 -19.203 -0.639 -28.368 1.00 27.15 H +ATOM 1757 HB3 LEU A1000 -18.349 1.446 -29.542 1.00 27.39 H +ATOM 1758 HB2 LEU A1000 -19.579 1.236 -30.750 1.00 27.39 H +ATOM 1759 HG LEU A1000 -18.575 -1.004 -31.319 1.00 31.72 H +ATOM 1760 HD11 LEU A1000 -16.276 0.440 -32.110 1.00 31.24 H +ATOM 1761 HD12 LEU A1000 -17.766 0.211 -32.995 1.00 31.24 H +ATOM 1762 HD13 LEU A1000 -17.553 1.632 -31.987 1.00 31.24 H +ATOM 1763 HD21 LEU A1000 -15.915 -0.808 -30.355 1.00 32.46 H +ATOM 1764 HD22 LEU A1000 -16.927 -0.508 -28.959 1.00 32.46 H +ATOM 1765 HD23 LEU A1000 -17.143 -1.971 -29.895 1.00 32.46 H +ATOM 1766 N LEU A1001 -21.777 1.412 -28.649 1.00 27.18 N +ATOM 1767 CA LEU A1001 -22.686 2.307 -27.925 1.00 26.38 C +ATOM 1768 C LEU A1001 -23.438 1.597 -26.784 1.00 30.80 C +ATOM 1769 O LEU A1001 -23.825 2.267 -25.828 1.00 31.19 O +ATOM 1770 CB LEU A1001 -23.676 2.954 -28.917 1.00 26.55 C +ATOM 1771 CG LEU A1001 -23.013 3.926 -29.918 1.00 30.43 C +ATOM 1772 CD1 LEU A1001 -23.952 4.207 -31.106 1.00 31.54 C +ATOM 1773 CD2 LEU A1001 -22.506 5.215 -29.233 1.00 29.53 C +ATOM 1774 H LEU A1001 -22.089 1.106 -29.561 1.00 27.18 H +ATOM 1775 HA LEU A1001 -22.089 3.096 -27.466 1.00 26.38 H +ATOM 1776 HB3 LEU A1001 -24.463 3.486 -28.377 1.00 26.55 H +ATOM 1777 HB2 LEU A1001 -24.185 2.161 -29.465 1.00 26.55 H +ATOM 1778 HG LEU A1001 -22.132 3.441 -30.337 1.00 30.43 H +ATOM 1779 HD11 LEU A1001 -23.983 5.260 -31.385 1.00 31.54 H +ATOM 1780 HD12 LEU A1001 -23.629 3.658 -31.987 1.00 31.54 H +ATOM 1781 HD13 LEU A1001 -24.976 3.893 -30.899 1.00 31.54 H +ATOM 1782 HD21 LEU A1001 -22.841 6.124 -29.733 1.00 29.53 H +ATOM 1783 HD22 LEU A1001 -22.836 5.285 -28.197 1.00 29.53 H +ATOM 1784 HD23 LEU A1001 -21.416 5.244 -29.226 1.00 29.53 H +ATOM 1785 N LEU A1002 -23.591 0.263 -26.876 1.00 28.48 N +ATOM 1786 CA LEU A1002 -24.093 -0.583 -25.794 1.00 29.15 C +ATOM 1787 C LEU A1002 -23.051 -0.738 -24.674 1.00 32.78 C +ATOM 1788 O LEU A1002 -23.434 -0.689 -23.510 1.00 33.09 O +ATOM 1789 CB LEU A1002 -24.539 -1.949 -26.358 1.00 30.13 C +ATOM 1790 CG LEU A1002 -25.242 -2.886 -25.347 1.00 35.32 C +ATOM 1791 CD1 LEU A1002 -26.517 -2.256 -24.743 1.00 35.94 C +ATOM 1792 CD2 LEU A1002 -25.516 -4.263 -25.983 1.00 37.39 C +ATOM 1793 H LEU A1002 -23.275 -0.216 -27.707 1.00 28.48 H +ATOM 1794 HA LEU A1002 -24.965 -0.081 -25.371 1.00 29.15 H +ATOM 1795 HB3 LEU A1002 -23.668 -2.461 -26.767 1.00 30.13 H +ATOM 1796 HB2 LEU A1002 -25.205 -1.783 -27.204 1.00 30.13 H +ATOM 1797 HG LEU A1002 -24.552 -3.073 -24.523 1.00 35.32 H +ATOM 1798 HD11 LEU A1002 -27.342 -2.964 -24.668 1.00 35.94 H +ATOM 1799 HD12 LEU A1002 -26.322 -1.889 -23.735 1.00 35.94 H +ATOM 1800 HD13 LEU A1002 -26.876 -1.412 -25.332 1.00 35.94 H +ATOM 1801 HD21 LEU A1002 -25.099 -5.062 -25.370 1.00 37.39 H +ATOM 1802 HD22 LEU A1002 -26.580 -4.467 -26.107 1.00 37.39 H +ATOM 1803 HD23 LEU A1002 -25.064 -4.344 -26.972 1.00 37.39 H +ATOM 1804 N PHE A1003 -21.759 -0.868 -25.028 1.00 28.23 N +ATOM 1805 CA PHE A1003 -20.655 -0.875 -24.062 1.00 28.18 C +ATOM 1806 C PHE A1003 -20.511 0.476 -23.342 1.00 29.97 C +ATOM 1807 O PHE A1003 -20.259 0.479 -22.141 1.00 28.15 O +ATOM 1808 CB PHE A1003 -19.325 -1.258 -24.746 1.00 29.26 C +ATOM 1809 CG PHE A1003 -19.279 -2.592 -25.474 1.00 30.64 C +ATOM 1810 CD1 PHE A1003 -20.025 -3.708 -25.030 1.00 35.83 C +ATOM 1811 CD2 PHE A1003 -18.351 -2.769 -26.524 1.00 32.41 C +ATOM 1812 CE1 PHE A1003 -19.912 -4.923 -25.689 1.00 37.36 C +ATOM 1813 CE2 PHE A1003 -18.249 -3.994 -27.166 1.00 35.63 C +ATOM 1814 CZ PHE A1003 -19.041 -5.060 -26.763 1.00 35.58 C +ATOM 1815 H PHE A1003 -21.505 -0.929 -26.005 1.00 28.23 H +ATOM 1816 HA PHE A1003 -20.880 -1.619 -23.295 1.00 28.18 H +ATOM 1817 HB3 PHE A1003 -18.523 -1.259 -24.006 1.00 29.26 H +ATOM 1818 HB2 PHE A1003 -19.059 -0.483 -25.466 1.00 29.26 H +ATOM 1819 HD1 PHE A1003 -20.700 -3.633 -24.191 1.00 35.83 H +ATOM 1820 HD2 PHE A1003 -17.725 -1.947 -26.840 1.00 32.41 H +ATOM 1821 HE1 PHE A1003 -20.497 -5.766 -25.354 1.00 37.36 H +ATOM 1822 HE2 PHE A1003 -17.547 -4.117 -27.977 1.00 35.63 H +ATOM 1823 HZ PHE A1003 -18.959 -6.011 -27.269 1.00 35.58 H +ATOM 1824 N ALA A1004 -20.731 1.584 -24.072 1.00 26.49 N +ATOM 1825 CA ALA A1004 -20.755 2.950 -23.546 1.00 26.36 C +ATOM 1826 C ALA A1004 -21.889 3.188 -22.534 1.00 28.13 C +ATOM 1827 O ALA A1004 -21.646 3.813 -21.503 1.00 27.39 O +ATOM 1828 CB ALA A1004 -20.866 3.934 -24.717 1.00 27.23 C +ATOM 1829 H ALA A1004 -20.921 1.490 -25.061 1.00 26.49 H +ATOM 1830 HA ALA A1004 -19.802 3.121 -23.044 1.00 26.36 H +ATOM 1831 HB1 ALA A1004 -20.669 4.955 -24.388 1.00 27.23 H +ATOM 1832 HB2 ALA A1004 -20.149 3.690 -25.500 1.00 27.23 H +ATOM 1833 HB3 ALA A1004 -21.858 3.924 -25.167 1.00 27.23 H +ATOM 1834 N GLN A1005 -23.086 2.653 -22.836 1.00 24.98 N +ATOM 1835 CA GLN A1005 -24.260 2.646 -21.962 1.00 26.13 C +ATOM 1836 C GLN A1005 -24.000 1.861 -20.664 1.00 30.14 C +ATOM 1837 O GLN A1005 -24.277 2.381 -19.588 1.00 29.23 O +ATOM 1838 CB GLN A1005 -25.457 2.061 -22.743 1.00 27.37 C +ATOM 1839 CG GLN A1005 -26.795 2.043 -21.977 1.00 34.59 C +ATOM 1840 CD GLN A1005 -27.754 1.004 -22.560 1.00 45.52 C +ATOM 1841 OE1 GLN A1005 -28.047 1.022 -23.754 1.00 37.97 O +ATOM 1842 NE2 GLN A1005 -28.257 0.103 -21.715 1.00 40.39 N +ATOM 1843 H GLN A1005 -23.197 2.173 -23.719 1.00 24.98 H +ATOM 1844 HA GLN A1005 -24.491 3.679 -21.697 1.00 26.13 H +ATOM 1845 HB3 GLN A1005 -25.207 1.045 -23.045 1.00 27.37 H +ATOM 1846 HB2 GLN A1005 -25.597 2.607 -23.676 1.00 27.37 H +ATOM 1847 HG3 GLN A1005 -27.254 3.031 -22.015 1.00 34.59 H +ATOM 1848 HG2 GLN A1005 -26.655 1.816 -20.921 1.00 34.59 H +ATOM 1849 HE22 GLN A1005 -28.891 -0.608 -22.048 1.00 40.39 H +ATOM 1850 HE21 GLN A1005 -27.972 0.095 -20.742 1.00 40.39 H +ATOM 1851 N GLN A1006 -23.463 0.637 -20.801 1.00 27.56 N +ATOM 1852 CA GLN A1006 -23.149 -0.280 -19.705 1.00 27.14 C +ATOM 1853 C GLN A1006 -22.047 0.229 -18.763 1.00 28.50 C +ATOM 1854 O GLN A1006 -22.162 0.026 -17.555 1.00 29.35 O +ATOM 1855 CB GLN A1006 -22.827 -1.668 -20.285 1.00 28.20 C +ATOM 1856 CG GLN A1006 -24.079 -2.365 -20.858 1.00 30.44 C +ATOM 1857 CD GLN A1006 -23.782 -3.708 -21.527 1.00 43.69 C +ATOM 1858 OE1 GLN A1006 -22.651 -3.996 -21.917 1.00 40.01 O +ATOM 1859 NE2 GLN A1006 -24.818 -4.532 -21.686 1.00 39.19 N +ATOM 1860 H GLN A1006 -23.282 0.283 -21.732 1.00 27.56 H +ATOM 1861 HA GLN A1006 -24.051 -0.376 -19.098 1.00 27.14 H +ATOM 1862 HB3 GLN A1006 -22.390 -2.304 -19.514 1.00 28.20 H +ATOM 1863 HB2 GLN A1006 -22.065 -1.565 -21.060 1.00 28.20 H +ATOM 1864 HG3 GLN A1006 -24.582 -1.732 -21.586 1.00 30.44 H +ATOM 1865 HG2 GLN A1006 -24.811 -2.514 -20.067 1.00 30.44 H +ATOM 1866 HE22 GLN A1006 -24.692 -5.427 -22.143 1.00 39.19 H +ATOM 1867 HE21 GLN A1006 -25.736 -4.267 -21.356 1.00 39.19 H +ATOM 1868 N ILE A1007 -21.046 0.945 -19.310 1.00 24.53 N +ATOM 1869 CA ILE A1007 -20.058 1.701 -18.535 1.00 23.52 C +ATOM 1870 C ILE A1007 -20.726 2.820 -17.711 1.00 26.94 C +ATOM 1871 O ILE A1007 -20.409 2.944 -16.533 1.00 25.88 O +ATOM 1872 CB ILE A1007 -18.926 2.306 -19.426 1.00 26.23 C +ATOM 1873 CG1 ILE A1007 -18.019 1.193 -20.000 1.00 26.44 C +ATOM 1874 CG2 ILE A1007 -18.037 3.371 -18.740 1.00 26.63 C +ATOM 1875 CD1 ILE A1007 -17.292 1.594 -21.295 1.00 29.19 C +ATOM 1876 H ILE A1007 -21.001 1.051 -20.315 1.00 24.53 H +ATOM 1877 HA ILE A1007 -19.596 1.006 -17.831 1.00 23.52 H +ATOM 1878 HB ILE A1007 -19.417 2.795 -20.269 1.00 26.23 H +ATOM 1879 HG13 ILE A1007 -18.602 0.298 -20.198 1.00 26.44 H +ATOM 1880 HG12 ILE A1007 -17.290 0.891 -19.247 1.00 26.44 H +ATOM 1881 HG21 ILE A1007 -17.213 3.674 -19.386 1.00 26.63 H +ATOM 1882 HG22 ILE A1007 -18.587 4.279 -18.493 1.00 26.63 H +ATOM 1883 HG23 ILE A1007 -17.601 2.982 -17.819 1.00 26.63 H +ATOM 1884 HD11 ILE A1007 -17.110 0.724 -21.926 1.00 29.19 H +ATOM 1885 HD12 ILE A1007 -17.870 2.304 -21.886 1.00 29.19 H +ATOM 1886 HD13 ILE A1007 -16.329 2.054 -21.079 1.00 29.19 H +ATOM 1887 N CYS A1008 -21.668 3.569 -18.315 1.00 24.96 N +ATOM 1888 CA CYS A1008 -22.410 4.640 -17.643 1.00 26.23 C +ATOM 1889 C CYS A1008 -23.338 4.140 -16.522 1.00 28.78 C +ATOM 1890 O CYS A1008 -23.478 4.846 -15.526 1.00 27.82 O +ATOM 1891 CB CYS A1008 -23.199 5.532 -18.621 1.00 27.44 C +ATOM 1892 SG CYS A1008 -22.051 6.468 -19.659 1.00 31.30 S +ATOM 1893 H CYS A1008 -21.895 3.404 -19.286 1.00 24.96 H +ATOM 1894 HA CYS A1008 -21.660 5.257 -17.153 1.00 26.23 H +ATOM 1895 HB3 CYS A1008 -23.812 6.254 -18.081 1.00 27.44 H +ATOM 1896 HB2 CYS A1008 -23.867 4.949 -19.254 1.00 27.44 H +ATOM 1897 HG CYS A1008 -21.637 5.425 -20.388 1.00 31.30 H +ATOM 1898 N GLU A1009 -23.920 2.938 -16.675 1.00 27.13 N +ATOM 1899 CA GLU A1009 -24.733 2.268 -15.657 1.00 27.79 C +ATOM 1900 C GLU A1009 -23.912 1.783 -14.445 1.00 31.65 C +ATOM 1901 O GLU A1009 -24.399 1.889 -13.319 1.00 32.67 O +ATOM 1902 CB GLU A1009 -25.543 1.123 -16.306 1.00 29.33 C +ATOM 1903 CG GLU A1009 -26.670 1.630 -17.233 1.00 35.16 C +ATOM 1904 CD GLU A1009 -27.452 0.517 -17.939 1.00 58.21 C +ATOM 1905 OE1 GLU A1009 -26.841 -0.181 -18.778 1.00 48.70 O +ATOM 1906 OE2 GLU A1009 -28.669 0.409 -17.672 1.00 60.77 O1- +ATOM 1907 H GLU A1009 -23.784 2.431 -17.540 1.00 27.13 H +ATOM 1908 HA GLU A1009 -25.446 2.996 -15.268 1.00 27.79 H +ATOM 1909 HB3 GLU A1009 -25.971 0.479 -15.537 1.00 29.33 H +ATOM 1910 HB2 GLU A1009 -24.863 0.498 -16.884 1.00 29.33 H +ATOM 1911 HG3 GLU A1009 -26.258 2.273 -18.007 1.00 35.16 H +ATOM 1912 HG2 GLU A1009 -27.358 2.252 -16.659 1.00 35.16 H +ATOM 1913 N GLY A1010 -22.678 1.302 -14.684 1.00 27.84 N +ATOM 1914 CA GLY A1010 -21.757 0.860 -13.634 1.00 27.29 C +ATOM 1915 C GLY A1010 -21.100 2.051 -12.916 1.00 30.56 C +ATOM 1916 O GLY A1010 -20.877 1.977 -11.709 1.00 30.70 O +ATOM 1917 H GLY A1010 -22.350 1.239 -15.639 1.00 27.84 H +ATOM 1918 HA3 GLY A1010 -20.981 0.244 -14.087 1.00 27.29 H +ATOM 1919 HA2 GLY A1010 -22.276 0.232 -12.908 1.00 27.29 H +ATOM 1920 N MET A1011 -20.818 3.147 -13.644 1.00 27.80 N +ATOM 1921 CA MET A1011 -20.246 4.387 -13.112 1.00 26.42 C +ATOM 1922 C MET A1011 -21.264 5.246 -12.341 1.00 31.30 C +ATOM 1923 O MET A1011 -20.866 5.900 -11.379 1.00 31.07 O +ATOM 1924 CB MET A1011 -19.609 5.206 -14.252 1.00 27.40 C +ATOM 1925 CG MET A1011 -18.282 4.647 -14.803 1.00 29.13 C +ATOM 1926 SD MET A1011 -16.903 4.468 -13.634 1.00 32.16 S +ATOM 1927 CE MET A1011 -16.935 6.101 -12.864 1.00 29.76 C +ATOM 1928 H MET A1011 -21.000 3.137 -14.639 1.00 27.80 H +ATOM 1929 HA MET A1011 -19.465 4.122 -12.399 1.00 26.42 H +ATOM 1930 HB3 MET A1011 -19.439 6.229 -13.920 1.00 27.40 H +ATOM 1931 HB2 MET A1011 -20.323 5.296 -15.072 1.00 27.40 H +ATOM 1932 HG3 MET A1011 -17.947 5.292 -15.614 1.00 29.13 H +ATOM 1933 HG2 MET A1011 -18.438 3.669 -15.249 1.00 29.13 H +ATOM 1934 HE1 MET A1011 -16.007 6.289 -12.329 1.00 29.76 H +ATOM 1935 HE2 MET A1011 -17.067 6.868 -13.624 1.00 29.76 H +ATOM 1936 HE3 MET A1011 -17.760 6.167 -12.156 1.00 29.76 H +ATOM 1937 N ALA A1012 -22.550 5.215 -12.739 1.00 27.75 N +ATOM 1938 CA ALA A1012 -23.648 5.853 -12.006 1.00 28.69 C +ATOM 1939 C ALA A1012 -23.910 5.181 -10.651 1.00 34.11 C +ATOM 1940 O ALA A1012 -24.159 5.887 -9.675 1.00 34.50 O +ATOM 1941 CB ALA A1012 -24.928 5.851 -12.850 1.00 29.26 C +ATOM 1942 H ALA A1012 -22.809 4.689 -13.563 1.00 27.75 H +ATOM 1943 HA ALA A1012 -23.371 6.892 -11.815 1.00 28.69 H +ATOM 1944 HB1 ALA A1012 -25.772 6.255 -12.290 1.00 29.26 H +ATOM 1945 HB2 ALA A1012 -24.814 6.467 -13.739 1.00 29.26 H +ATOM 1946 HB3 ALA A1012 -25.195 4.842 -13.168 1.00 29.26 H +ATOM 1947 N TYR A1013 -23.798 3.840 -10.611 1.00 31.58 N +ATOM 1948 CA TYR A1013 -23.827 3.053 -9.380 1.00 32.97 C +ATOM 1949 C TYR A1013 -22.640 3.371 -8.452 1.00 36.19 C +ATOM 1950 O TYR A1013 -22.866 3.557 -7.260 1.00 37.27 O +ATOM 1951 CB TYR A1013 -23.945 1.548 -9.711 1.00 34.46 C +ATOM 1952 CG TYR A1013 -23.718 0.625 -8.524 1.00 37.28 C +ATOM 1953 CD1 TYR A1013 -24.724 0.455 -7.550 1.00 41.29 C +ATOM 1954 CD2 TYR A1013 -22.473 -0.014 -8.360 1.00 37.10 C +ATOM 1955 CE1 TYR A1013 -24.474 -0.330 -6.408 1.00 41.87 C +ATOM 1956 CE2 TYR A1013 -22.228 -0.809 -7.225 1.00 38.57 C +ATOM 1957 CZ TYR A1013 -23.222 -0.953 -6.240 1.00 45.11 C +ATOM 1958 OH TYR A1013 -22.967 -1.691 -5.121 1.00 46.37 O +ATOM 1959 H TYR A1013 -23.608 3.331 -11.463 1.00 31.58 H +ATOM 1960 HA TYR A1013 -24.737 3.335 -8.846 1.00 32.97 H +ATOM 1961 HB3 TYR A1013 -23.222 1.285 -10.484 1.00 34.46 H +ATOM 1962 HB2 TYR A1013 -24.924 1.341 -10.144 1.00 34.46 H +ATOM 1963 HD1 TYR A1013 -25.678 0.949 -7.665 1.00 41.29 H +ATOM 1964 HD2 TYR A1013 -21.701 0.117 -9.101 1.00 37.10 H +ATOM 1965 HE1 TYR A1013 -25.242 -0.441 -5.657 1.00 41.87 H +ATOM 1966 HE2 TYR A1013 -21.274 -1.301 -7.114 1.00 38.57 H +ATOM 1967 HH TYR A1013 -23.707 -1.720 -4.509 1.00 46.37 H +ATOM 1968 N LEU A1014 -21.418 3.454 -9.010 1.00 29.93 N +ATOM 1969 CA LEU A1014 -20.185 3.776 -8.283 1.00 29.88 C +ATOM 1970 C LEU A1014 -20.253 5.139 -7.564 1.00 33.60 C +ATOM 1971 O LEU A1014 -19.828 5.237 -6.413 1.00 34.49 O +ATOM 1972 CB LEU A1014 -18.993 3.704 -9.268 1.00 29.28 C +ATOM 1973 CG LEU A1014 -17.594 3.877 -8.637 1.00 33.67 C +ATOM 1974 CD1 LEU A1014 -17.231 2.683 -7.740 1.00 34.68 C +ATOM 1975 CD2 LEU A1014 -16.520 4.112 -9.712 1.00 34.91 C +ATOM 1976 H LEU A1014 -21.314 3.276 -10.000 1.00 29.93 H +ATOM 1977 HA LEU A1014 -20.058 3.004 -7.523 1.00 29.88 H +ATOM 1978 HB3 LEU A1014 -19.127 4.478 -10.024 1.00 29.28 H +ATOM 1979 HB2 LEU A1014 -19.021 2.757 -9.810 1.00 29.28 H +ATOM 1980 HG LEU A1014 -17.589 4.772 -8.018 1.00 33.67 H +ATOM 1981 HD11 LEU A1014 -16.172 2.680 -7.479 1.00 34.68 H +ATOM 1982 HD12 LEU A1014 -17.791 2.707 -6.807 1.00 34.68 H +ATOM 1983 HD13 LEU A1014 -17.457 1.738 -8.233 1.00 34.68 H +ATOM 1984 HD21 LEU A1014 -15.641 3.483 -9.571 1.00 34.91 H +ATOM 1985 HD22 LEU A1014 -16.897 3.912 -10.714 1.00 34.91 H +ATOM 1986 HD23 LEU A1014 -16.182 5.149 -9.692 1.00 34.91 H +ATOM 1987 N HIS A1015 -20.827 6.143 -8.248 1.00 30.39 N +ATOM 1988 CA HIS A1015 -21.031 7.501 -7.741 1.00 30.40 C +ATOM 1989 C HIS A1015 -22.165 7.606 -6.710 1.00 37.10 C +ATOM 1990 O HIS A1015 -22.065 8.442 -5.812 1.00 37.94 O +ATOM 1991 CB HIS A1015 -21.278 8.449 -8.927 1.00 29.83 C +ATOM 1992 CG HIS A1015 -20.090 8.679 -9.827 1.00 31.72 C +ATOM 1993 ND1 HIS A1015 -20.081 9.704 -10.775 1.00 32.83 N +ATOM 1994 CD2 HIS A1015 -18.884 8.009 -9.891 1.00 32.40 C +ATOM 1995 CE1 HIS A1015 -18.891 9.622 -11.349 1.00 31.99 C +ATOM 1996 NE2 HIS A1015 -18.136 8.645 -10.858 1.00 31.94 N +ATOM 1997 H HIS A1015 -21.146 5.973 -9.192 1.00 30.39 H +ATOM 1998 HA HIS A1015 -20.120 7.823 -7.232 1.00 30.40 H +ATOM 1999 HB3 HIS A1015 -21.602 9.425 -8.563 1.00 29.83 H +ATOM 2000 HB2 HIS A1015 -22.092 8.068 -9.545 1.00 29.83 H +ATOM 2001 HD2 HIS A1015 -18.502 7.162 -9.341 1.00 32.40 H +ATOM 2002 HE1 HIS A1015 -18.579 10.265 -12.152 1.00 31.99 H +ATOM 2003 HE2 HIS A1015 -17.182 8.429 -11.127 1.00 31.94 H +ATOM 2004 N ALA A1016 -23.190 6.741 -6.824 1.00 34.33 N +ATOM 2005 CA ALA A1016 -24.267 6.595 -5.841 1.00 35.70 C +ATOM 2006 C ALA A1016 -23.801 5.921 -4.536 1.00 40.39 C +ATOM 2007 O ALA A1016 -24.346 6.233 -3.479 1.00 42.00 O +ATOM 2008 CB ALA A1016 -25.434 5.825 -6.476 1.00 36.70 C +ATOM 2009 H ALA A1016 -23.209 6.096 -7.602 1.00 34.33 H +ATOM 2010 HA ALA A1016 -24.627 7.594 -5.586 1.00 35.70 H +ATOM 2011 HB1 ALA A1016 -26.271 5.737 -5.782 1.00 36.70 H +ATOM 2012 HB2 ALA A1016 -25.803 6.336 -7.366 1.00 36.70 H +ATOM 2013 HB3 ALA A1016 -25.143 4.816 -6.770 1.00 36.70 H +ATOM 2014 N GLN A1017 -22.767 5.063 -4.626 1.00 37.13 N +ATOM 2015 CA GLN A1017 -22.025 4.502 -3.492 1.00 37.34 C +ATOM 2016 C GLN A1017 -20.950 5.464 -2.933 1.00 40.83 C +ATOM 2017 O GLN A1017 -20.252 5.093 -1.990 1.00 41.85 O +ATOM 2018 CB GLN A1017 -21.404 3.143 -3.909 1.00 37.57 C +ATOM 2019 CG GLN A1017 -22.404 2.021 -4.263 1.00 50.69 C +ATOM 2020 CD GLN A1017 -23.424 1.726 -3.164 1.00 63.42 C +ATOM 2021 OE1 GLN A1017 -23.054 1.402 -2.039 1.00 61.45 O +ATOM 2022 NE2 GLN A1017 -24.714 1.821 -3.490 1.00 53.50 N +ATOM 2023 H GLN A1017 -22.399 4.842 -5.542 1.00 37.13 H +ATOM 2024 HA GLN A1017 -22.720 4.334 -2.669 1.00 37.34 H +ATOM 2025 HB3 GLN A1017 -20.764 2.775 -3.106 1.00 37.57 H +ATOM 2026 HB2 GLN A1017 -20.745 3.294 -4.764 1.00 37.57 H +ATOM 2027 HG3 GLN A1017 -21.855 1.102 -4.472 1.00 50.69 H +ATOM 2028 HG2 GLN A1017 -22.936 2.263 -5.178 1.00 50.69 H +ATOM 2029 HE22 GLN A1017 -25.424 1.636 -2.796 1.00 53.50 H +ATOM 2030 HE21 GLN A1017 -24.988 2.094 -4.423 1.00 53.50 H +ATOM 2031 N HIS A1018 -20.848 6.678 -3.506 1.00 43.65 N +ATOM 2032 CA HIS A1018 -19.961 7.779 -3.121 1.00 42.72 C +ATOM 2033 C HIS A1018 -18.462 7.498 -3.335 1.00 42.39 C +ATOM 2034 O HIS A1018 -17.635 7.945 -2.541 1.00 42.28 O +ATOM 2035 CB HIS A1018 -20.305 8.328 -1.715 1.00 46.64 C +ATOM 2036 CG HIS A1018 -21.668 8.967 -1.627 1.00 52.37 C +ATOM 2037 ND1 HIS A1018 -21.918 10.258 -2.062 1.00 54.35 N +ATOM 2038 CD2 HIS A1018 -22.868 8.502 -1.136 1.00 56.51 C +ATOM 2039 CE1 HIS A1018 -23.208 10.508 -1.829 1.00 55.92 C +ATOM 2040 NE2 HIS A1018 -23.848 9.488 -1.270 1.00 57.64 N +ATOM 2041 H HIS A1018 -21.476 6.893 -4.269 1.00 43.65 H +ATOM 2042 HA HIS A1018 -20.187 8.568 -3.836 1.00 42.72 H +ATOM 2043 HB3 HIS A1018 -19.590 9.093 -1.418 1.00 46.64 H +ATOM 2044 HB2 HIS A1018 -20.233 7.546 -0.960 1.00 46.64 H +ATOM 2045 HD1 HIS A1018 -21.251 10.902 -2.469 1.00 54.35 H +ATOM 2046 HD2 HIS A1018 -23.101 7.539 -0.705 1.00 56.51 H +ATOM 2047 HE1 HIS A1018 -23.682 11.449 -2.069 1.00 55.92 H +ATOM 2048 N TYR A1019 -18.143 6.799 -4.435 1.00 35.47 N +ATOM 2049 CA TYR A1019 -16.778 6.548 -4.893 1.00 33.30 C +ATOM 2050 C TYR A1019 -16.547 7.208 -6.261 1.00 34.14 C +ATOM 2051 O TYR A1019 -17.477 7.333 -7.055 1.00 33.14 O +ATOM 2052 CB TYR A1019 -16.541 5.029 -5.016 1.00 34.28 C +ATOM 2053 CG TYR A1019 -16.655 4.219 -3.737 1.00 38.78 C +ATOM 2054 CD1 TYR A1019 -15.679 4.343 -2.728 1.00 41.85 C +ATOM 2055 CD2 TYR A1019 -17.719 3.310 -3.565 1.00 40.74 C +ATOM 2056 CE1 TYR A1019 -15.775 3.578 -1.550 1.00 44.99 C +ATOM 2057 CE2 TYR A1019 -17.803 2.527 -2.397 1.00 43.80 C +ATOM 2058 CZ TYR A1019 -16.830 2.660 -1.388 1.00 51.67 C +ATOM 2059 OH TYR A1019 -16.905 1.896 -0.259 1.00 54.79 O +ATOM 2060 H TYR A1019 -18.877 6.456 -5.041 1.00 35.47 H +ATOM 2061 HA TYR A1019 -16.062 6.962 -4.186 1.00 33.30 H +ATOM 2062 HB3 TYR A1019 -15.546 4.842 -5.425 1.00 34.28 H +ATOM 2063 HB2 TYR A1019 -17.242 4.622 -5.740 1.00 34.28 H +ATOM 2064 HD1 TYR A1019 -14.849 5.018 -2.862 1.00 41.85 H +ATOM 2065 HD2 TYR A1019 -18.467 3.204 -4.334 1.00 40.74 H +ATOM 2066 HE1 TYR A1019 -15.020 3.679 -0.784 1.00 44.99 H +ATOM 2067 HE2 TYR A1019 -18.613 1.822 -2.279 1.00 43.80 H +ATOM 2068 HH TYR A1019 -16.208 2.090 0.372 1.00 54.79 H +ATOM 2069 N ILE A1020 -15.278 7.546 -6.519 1.00 29.77 N +ATOM 2070 CA ILE A1020 -14.725 7.909 -7.826 1.00 28.07 C +ATOM 2071 C ILE A1020 -13.739 6.808 -8.264 1.00 32.77 C +ATOM 2072 O ILE A1020 -13.136 6.167 -7.402 1.00 34.18 O +ATOM 2073 CB ILE A1020 -13.969 9.271 -7.765 1.00 30.74 C +ATOM 2074 CG1 ILE A1020 -12.971 9.371 -6.579 1.00 31.83 C +ATOM 2075 CG2 ILE A1020 -14.985 10.428 -7.776 1.00 31.74 C +ATOM 2076 CD1 ILE A1020 -12.098 10.628 -6.551 1.00 34.37 C +ATOM 2077 H ILE A1020 -14.587 7.409 -5.792 1.00 29.77 H +ATOM 2078 HA ILE A1020 -15.525 7.963 -8.567 1.00 28.07 H +ATOM 2079 HB ILE A1020 -13.384 9.371 -8.681 1.00 30.74 H +ATOM 2080 HG13 ILE A1020 -12.303 8.511 -6.574 1.00 31.83 H +ATOM 2081 HG12 ILE A1020 -13.513 9.327 -5.639 1.00 31.83 H +ATOM 2082 HG21 ILE A1020 -14.500 11.403 -7.805 1.00 31.74 H +ATOM 2083 HG22 ILE A1020 -15.629 10.370 -8.655 1.00 31.74 H +ATOM 2084 HG23 ILE A1020 -15.631 10.399 -6.899 1.00 31.74 H +ATOM 2085 HD11 ILE A1020 -11.383 10.572 -5.731 1.00 34.37 H +ATOM 2086 HD12 ILE A1020 -11.528 10.724 -7.470 1.00 34.37 H +ATOM 2087 HD13 ILE A1020 -12.687 11.534 -6.412 1.00 34.37 H +ATOM 2088 N HIS A1021 -13.615 6.586 -9.584 1.00 29.57 N +ATOM 2089 CA HIS A1021 -12.789 5.519 -10.159 1.00 28.01 C +ATOM 2090 C HIS A1021 -11.325 5.941 -10.350 1.00 30.31 C +ATOM 2091 O HIS A1021 -10.439 5.176 -9.977 1.00 28.41 O +ATOM 2092 CB HIS A1021 -13.408 5.026 -11.483 1.00 27.19 C +ATOM 2093 CG HIS A1021 -12.865 3.702 -11.963 1.00 29.30 C +ATOM 2094 ND1 HIS A1021 -11.689 3.600 -12.708 1.00 30.35 N +ATOM 2095 CD2 HIS A1021 -13.372 2.436 -11.765 1.00 30.30 C +ATOM 2096 CE1 HIS A1021 -11.528 2.303 -12.926 1.00 29.49 C +ATOM 2097 NE2 HIS A1021 -12.492 1.563 -12.380 1.00 29.77 N +ATOM 2098 H HIS A1021 -14.127 7.166 -10.239 1.00 29.57 H +ATOM 2099 HA HIS A1021 -12.807 4.674 -9.466 1.00 28.01 H +ATOM 2100 HB3 HIS A1021 -13.281 5.766 -12.275 1.00 27.19 H +ATOM 2101 HB2 HIS A1021 -14.480 4.899 -11.363 1.00 27.19 H +ATOM 2102 HD2 HIS A1021 -14.257 2.098 -11.249 1.00 30.30 H +ATOM 2103 HE1 HIS A1021 -10.699 1.885 -13.478 1.00 29.49 H +ATOM 2104 HE2 HIS A1021 -12.556 0.555 -12.415 1.00 29.77 H +ATOM 2105 N ARG A1022 -11.098 7.129 -10.941 1.00 26.88 N +ATOM 2106 CA ARG A1022 -9.786 7.728 -11.236 1.00 26.62 C +ATOM 2107 C ARG A1022 -8.910 6.986 -12.274 1.00 29.84 C +ATOM 2108 O ARG A1022 -7.772 7.406 -12.481 1.00 30.79 O +ATOM 2109 CB ARG A1022 -8.983 8.005 -9.943 1.00 26.30 C +ATOM 2110 CG ARG A1022 -9.681 8.927 -8.922 1.00 34.16 C +ATOM 2111 CD ARG A1022 -8.869 9.218 -7.642 1.00 40.37 C +ATOM 2112 NE ARG A1022 -7.497 9.677 -7.934 1.00 53.37 N +ATOM 2113 CZ ARG A1022 -6.339 9.257 -7.389 1.00 66.01 C +ATOM 2114 NH1 ARG A1022 -6.295 8.374 -6.380 1.00 50.08 N +ATOM 2115 NH2 ARG A1022 -5.188 9.728 -7.884 1.00 58.24 N1+ +ATOM 2116 H ARG A1022 -11.897 7.674 -11.242 1.00 26.88 H +ATOM 2117 HA ARG A1022 -10.005 8.689 -11.696 1.00 26.62 H +ATOM 2118 HB3 ARG A1022 -8.042 8.474 -10.228 1.00 26.30 H +ATOM 2119 HB2 ARG A1022 -8.704 7.067 -9.470 1.00 26.30 H +ATOM 2120 HG3 ARG A1022 -10.573 8.388 -8.600 1.00 34.16 H +ATOM 2121 HG2 ARG A1022 -10.042 9.846 -9.375 1.00 34.16 H +ATOM 2122 HD3 ARG A1022 -8.961 8.430 -6.897 1.00 40.37 H +ATOM 2123 HD2 ARG A1022 -9.306 10.100 -7.175 1.00 40.37 H +ATOM 2124 HE ARG A1022 -7.435 10.345 -8.690 1.00 53.37 H +ATOM 2125 HH12 ARG A1022 -5.412 8.059 -6.008 1.00 50.08 H +ATOM 2126 HH11 ARG A1022 -7.151 7.943 -6.061 1.00 50.08 H +ATOM 2127 HH22 ARG A1022 -4.302 9.408 -7.521 1.00 58.24 H +ATOM 2128 HH21 ARG A1022 -5.192 10.362 -8.671 1.00 58.24 H +ATOM 2129 N ASN A1023 -9.426 5.933 -12.929 1.00 25.28 N +ATOM 2130 CA ASN A1023 -8.676 5.139 -13.906 1.00 24.95 C +ATOM 2131 C ASN A1023 -9.606 4.578 -14.997 1.00 27.49 C +ATOM 2132 O ASN A1023 -9.399 3.452 -15.443 1.00 27.32 O +ATOM 2133 CB ASN A1023 -7.876 4.024 -13.172 1.00 27.86 C +ATOM 2134 CG ASN A1023 -6.623 3.507 -13.895 1.00 46.94 C +ATOM 2135 OD1 ASN A1023 -6.226 4.007 -14.945 1.00 37.71 O +ATOM 2136 ND2 ASN A1023 -5.995 2.476 -13.325 1.00 47.99 N +ATOM 2137 H ASN A1023 -10.369 5.627 -12.734 1.00 25.28 H +ATOM 2138 HA ASN A1023 -7.998 5.774 -14.478 1.00 24.95 H +ATOM 2139 HB3 ASN A1023 -8.526 3.188 -12.912 1.00 27.86 H +ATOM 2140 HB2 ASN A1023 -7.510 4.415 -12.225 1.00 27.86 H +ATOM 2141 HD22 ASN A1023 -5.174 2.080 -13.759 1.00 47.99 H +ATOM 2142 HD21 ASN A1023 -6.349 2.063 -12.474 1.00 47.99 H +ATOM 2143 N LEU A1024 -10.638 5.337 -15.402 1.00 23.70 N +ATOM 2144 CA LEU A1024 -11.607 4.888 -16.402 1.00 23.85 C +ATOM 2145 C LEU A1024 -11.010 5.011 -17.818 1.00 29.77 C +ATOM 2146 O LEU A1024 -10.776 6.121 -18.295 1.00 30.30 O +ATOM 2147 CB LEU A1024 -12.937 5.645 -16.204 1.00 23.60 C +ATOM 2148 CG LEU A1024 -14.121 5.127 -17.049 1.00 28.86 C +ATOM 2149 CD1 LEU A1024 -14.496 3.663 -16.728 1.00 29.18 C +ATOM 2150 CD2 LEU A1024 -15.331 6.053 -16.873 1.00 32.57 C +ATOM 2151 H LEU A1024 -10.775 6.263 -15.014 1.00 23.70 H +ATOM 2152 HA LEU A1024 -11.807 3.832 -16.209 1.00 23.85 H +ATOM 2153 HB3 LEU A1024 -12.781 6.701 -16.416 1.00 23.60 H +ATOM 2154 HB2 LEU A1024 -13.218 5.597 -15.151 1.00 23.60 H +ATOM 2155 HG LEU A1024 -13.844 5.175 -18.102 1.00 28.86 H +ATOM 2156 HD11 LEU A1024 -15.563 3.544 -16.539 1.00 29.18 H +ATOM 2157 HD12 LEU A1024 -14.239 3.005 -17.558 1.00 29.18 H +ATOM 2158 HD13 LEU A1024 -13.984 3.290 -15.841 1.00 29.18 H +ATOM 2159 HD21 LEU A1024 -16.208 5.667 -17.393 1.00 32.57 H +ATOM 2160 HD22 LEU A1024 -15.589 6.176 -15.821 1.00 32.57 H +ATOM 2161 HD23 LEU A1024 -15.117 7.044 -17.269 1.00 32.57 H +ATOM 2162 N ALA A1025 -10.753 3.847 -18.432 1.00 25.59 N +ATOM 2163 CA ALA A1025 -10.110 3.677 -19.735 1.00 24.45 C +ATOM 2164 C ALA A1025 -10.485 2.297 -20.301 1.00 24.35 C +ATOM 2165 O ALA A1025 -10.935 1.437 -19.542 1.00 23.60 O +ATOM 2166 CB ALA A1025 -8.589 3.821 -19.572 1.00 25.60 C +ATOM 2167 H ALA A1025 -10.996 2.984 -17.966 1.00 25.59 H +ATOM 2168 HA ALA A1025 -10.463 4.444 -20.425 1.00 24.45 H +ATOM 2169 HB1 ALA A1025 -8.106 3.875 -20.545 1.00 25.60 H +ATOM 2170 HB2 ALA A1025 -8.325 4.734 -19.036 1.00 25.60 H +ATOM 2171 HB3 ALA A1025 -8.156 2.979 -19.033 1.00 25.60 H +ATOM 2172 N ALA A1026 -10.279 2.090 -21.614 1.00 21.93 N +ATOM 2173 CA ALA A1026 -10.592 0.832 -22.313 1.00 22.59 C +ATOM 2174 C ALA A1026 -9.770 -0.391 -21.853 1.00 27.08 C +ATOM 2175 O ALA A1026 -10.254 -1.515 -21.983 1.00 26.36 O +ATOM 2176 CB ALA A1026 -10.448 1.041 -23.824 1.00 24.44 C +ATOM 2177 H ALA A1026 -9.903 2.836 -22.187 1.00 21.93 H +ATOM 2178 HA ALA A1026 -11.640 0.605 -22.111 1.00 22.59 H +ATOM 2179 HB1 ALA A1026 -10.740 0.144 -24.372 1.00 24.44 H +ATOM 2180 HB2 ALA A1026 -11.086 1.855 -24.170 1.00 24.44 H +ATOM 2181 HB3 ALA A1026 -9.420 1.279 -24.102 1.00 24.44 H +ATOM 2182 N ARG A1027 -8.571 -0.153 -21.289 1.00 25.25 N +ATOM 2183 CA ARG A1027 -7.742 -1.138 -20.582 1.00 25.45 C +ATOM 2184 C ARG A1027 -8.429 -1.703 -19.324 1.00 28.29 C +ATOM 2185 O ARG A1027 -8.246 -2.876 -18.998 1.00 27.42 O +ATOM 2186 CB ARG A1027 -6.412 -0.445 -20.204 1.00 27.95 C +ATOM 2187 CG ARG A1027 -5.398 -1.307 -19.418 1.00 42.70 C +ATOM 2188 CD ARG A1027 -4.136 -0.534 -18.994 1.00 56.67 C +ATOM 2189 NE ARG A1027 -3.254 -0.207 -20.133 1.00 69.04 N +ATOM 2190 CZ ARG A1027 -2.490 0.890 -20.306 1.00 82.45 C +ATOM 2191 NH1 ARG A1027 -1.728 0.976 -21.403 1.00 58.12 N +ATOM 2192 NH2 ARG A1027 -2.459 1.900 -19.422 1.00 78.84 N1+ +ATOM 2193 H ARG A1027 -8.231 0.799 -21.264 1.00 25.25 H +ATOM 2194 HA ARG A1027 -7.533 -1.966 -21.261 1.00 25.45 H +ATOM 2195 HB3 ARG A1027 -6.641 0.439 -19.605 1.00 27.95 H +ATOM 2196 HB2 ARG A1027 -5.939 -0.068 -21.108 1.00 27.95 H +ATOM 2197 HG3 ARG A1027 -5.110 -2.131 -20.072 1.00 42.70 H +ATOM 2198 HG2 ARG A1027 -5.829 -1.774 -18.533 1.00 42.70 H +ATOM 2199 HD3 ARG A1027 -3.599 -1.050 -18.197 1.00 56.67 H +ATOM 2200 HD2 ARG A1027 -4.475 0.408 -18.564 1.00 56.67 H +ATOM 2201 HE ARG A1027 -3.200 -0.927 -20.839 1.00 69.04 H +ATOM 2202 HH12 ARG A1027 -1.140 1.783 -21.554 1.00 58.12 H +ATOM 2203 HH11 ARG A1027 -1.724 0.229 -22.083 1.00 58.12 H +ATOM 2204 HH22 ARG A1027 -1.876 2.709 -19.577 1.00 78.84 H +ATOM 2205 HH21 ARG A1027 -3.018 1.846 -18.582 1.00 78.84 H +ATOM 2206 N ASN A1028 -9.183 -0.832 -18.640 1.00 25.48 N +ATOM 2207 CA ASN A1028 -9.817 -1.069 -17.344 1.00 25.69 C +ATOM 2208 C ASN A1028 -11.308 -1.430 -17.486 1.00 31.11 C +ATOM 2209 O ASN A1028 -11.981 -1.539 -16.464 1.00 31.65 O +ATOM 2210 CB ASN A1028 -9.606 0.183 -16.457 1.00 25.12 C +ATOM 2211 CG ASN A1028 -8.121 0.492 -16.223 1.00 40.47 C +ATOM 2212 OD1 ASN A1028 -7.429 -0.258 -15.546 1.00 35.79 O +ATOM 2213 ND2 ASN A1028 -7.614 1.589 -16.784 1.00 30.20 N +ATOM 2214 H ASN A1028 -9.310 0.097 -19.016 1.00 25.48 H +ATOM 2215 HA ASN A1028 -9.340 -1.919 -16.854 1.00 25.69 H +ATOM 2216 HB3 ASN A1028 -10.060 0.035 -15.477 1.00 25.12 H +ATOM 2217 HB2 ASN A1028 -10.102 1.051 -16.894 1.00 25.12 H +ATOM 2218 HD22 ASN A1028 -6.648 1.838 -16.627 1.00 30.20 H +ATOM 2219 HD21 ASN A1028 -8.211 2.227 -17.289 1.00 30.20 H +ATOM 2220 N VAL A1029 -11.798 -1.634 -18.722 1.00 26.95 N +ATOM 2221 CA VAL A1029 -13.137 -2.148 -19.002 1.00 26.70 C +ATOM 2222 C VAL A1029 -12.981 -3.497 -19.724 1.00 31.33 C +ATOM 2223 O VAL A1029 -12.359 -3.563 -20.784 1.00 31.48 O +ATOM 2224 CB VAL A1029 -13.977 -1.177 -19.877 1.00 30.65 C +ATOM 2225 CG1 VAL A1029 -15.345 -1.763 -20.277 1.00 31.45 C +ATOM 2226 CG2 VAL A1029 -14.210 0.161 -19.151 1.00 29.49 C +ATOM 2227 H VAL A1029 -11.191 -1.521 -19.521 1.00 26.95 H +ATOM 2228 HA VAL A1029 -13.685 -2.315 -18.073 1.00 26.70 H +ATOM 2229 HB VAL A1029 -13.421 -0.962 -20.792 1.00 30.65 H +ATOM 2230 HG11 VAL A1029 -15.933 -1.046 -20.849 1.00 31.45 H +ATOM 2231 HG12 VAL A1029 -15.249 -2.656 -20.890 1.00 31.45 H +ATOM 2232 HG13 VAL A1029 -15.920 -2.034 -19.392 1.00 31.45 H +ATOM 2233 HG21 VAL A1029 -14.742 0.866 -19.787 1.00 29.49 H +ATOM 2234 HG22 VAL A1029 -14.798 0.020 -18.244 1.00 29.49 H +ATOM 2235 HG23 VAL A1029 -13.276 0.637 -18.861 1.00 29.49 H +ATOM 2236 N LEU A1030 -13.546 -4.536 -19.098 1.00 29.26 N +ATOM 2237 CA LEU A1030 -13.436 -5.943 -19.459 1.00 29.87 C +ATOM 2238 C LEU A1030 -14.734 -6.418 -20.127 1.00 34.28 C +ATOM 2239 O LEU A1030 -15.816 -5.980 -19.744 1.00 33.78 O +ATOM 2240 CB LEU A1030 -13.148 -6.758 -18.176 1.00 30.51 C +ATOM 2241 CG LEU A1030 -11.951 -6.266 -17.329 1.00 34.35 C +ATOM 2242 CD1 LEU A1030 -11.872 -7.047 -16.005 1.00 34.54 C +ATOM 2243 CD2 LEU A1030 -10.623 -6.313 -18.110 1.00 35.67 C +ATOM 2244 H LEU A1030 -14.086 -4.359 -18.259 1.00 29.26 H +ATOM 2245 HA LEU A1030 -12.621 -6.087 -20.160 1.00 29.87 H +ATOM 2246 HB3 LEU A1030 -12.979 -7.800 -18.451 1.00 30.51 H +ATOM 2247 HB2 LEU A1030 -14.036 -6.746 -17.542 1.00 30.51 H +ATOM 2248 HG LEU A1030 -12.117 -5.226 -17.045 1.00 34.35 H +ATOM 2249 HD11 LEU A1030 -10.872 -7.030 -15.574 1.00 34.54 H +ATOM 2250 HD12 LEU A1030 -12.543 -6.611 -15.265 1.00 34.54 H +ATOM 2251 HD13 LEU A1030 -12.159 -8.091 -16.136 1.00 34.54 H +ATOM 2252 HD21 LEU A1030 -9.806 -6.731 -17.525 1.00 35.67 H +ATOM 2253 HD22 LEU A1030 -10.705 -6.922 -19.009 1.00 35.67 H +ATOM 2254 HD23 LEU A1030 -10.318 -5.312 -18.416 1.00 35.67 H +ATOM 2255 N LEU A1031 -14.594 -7.316 -21.109 1.00 30.49 N +ATOM 2256 CA LEU A1031 -15.677 -7.861 -21.919 1.00 32.51 C +ATOM 2257 C LEU A1031 -15.990 -9.288 -21.446 1.00 35.33 C +ATOM 2258 O LEU A1031 -15.112 -10.149 -21.506 1.00 35.33 O +ATOM 2259 CB LEU A1031 -15.207 -7.837 -23.390 1.00 33.91 C +ATOM 2260 CG LEU A1031 -16.300 -8.165 -24.428 1.00 41.72 C +ATOM 2261 CD1 LEU A1031 -17.356 -7.057 -24.515 1.00 42.04 C +ATOM 2262 CD2 LEU A1031 -15.694 -8.428 -25.814 1.00 45.52 C +ATOM 2263 H LEU A1031 -13.666 -7.633 -21.362 1.00 30.49 H +ATOM 2264 HA LEU A1031 -16.569 -7.239 -21.820 1.00 32.51 H +ATOM 2265 HB3 LEU A1031 -14.372 -8.530 -23.503 1.00 33.91 H +ATOM 2266 HB2 LEU A1031 -14.790 -6.856 -23.620 1.00 33.91 H +ATOM 2267 HG LEU A1031 -16.798 -9.086 -24.124 1.00 41.72 H +ATOM 2268 HD11 LEU A1031 -17.955 -7.171 -25.417 1.00 42.04 H +ATOM 2269 HD12 LEU A1031 -18.043 -7.098 -23.674 1.00 42.04 H +ATOM 2270 HD13 LEU A1031 -16.904 -6.066 -24.534 1.00 42.04 H +ATOM 2271 HD21 LEU A1031 -16.150 -9.298 -26.285 1.00 45.52 H +ATOM 2272 HD22 LEU A1031 -15.842 -7.583 -26.487 1.00 45.52 H +ATOM 2273 HD23 LEU A1031 -14.622 -8.613 -25.760 1.00 45.52 H +ATOM 2274 N ASP A1032 -17.228 -9.514 -20.982 1.00 33.70 N +ATOM 2275 CA ASP A1032 -17.709 -10.826 -20.541 1.00 35.49 C +ATOM 2276 C ASP A1032 -18.164 -11.660 -21.752 1.00 42.98 C +ATOM 2277 O ASP A1032 -17.723 -12.797 -21.919 1.00 43.01 O +ATOM 2278 CB ASP A1032 -18.819 -10.678 -19.473 1.00 38.24 C +ATOM 2279 CG ASP A1032 -19.217 -11.988 -18.778 1.00 57.45 C +ATOM 2280 OD1 ASP A1032 -20.169 -12.637 -19.267 1.00 62.50 O +ATOM 2281 OD2 ASP A1032 -18.464 -12.390 -17.864 1.00 62.05 O1- +ATOM 2282 H ASP A1032 -17.906 -8.763 -20.973 1.00 33.70 H +ATOM 2283 HA ASP A1032 -16.876 -11.357 -20.081 1.00 35.49 H +ATOM 2284 HB3 ASP A1032 -19.699 -10.215 -19.919 1.00 38.24 H +ATOM 2285 HB2 ASP A1032 -18.494 -9.964 -18.715 1.00 38.24 H +ATOM 2286 N ASN A1033 -19.010 -11.038 -22.584 1.00 43.24 N +ATOM 2287 CA ASN A1033 -19.497 -11.544 -23.865 1.00 46.44 C +ATOM 2288 C ASN A1033 -19.762 -10.349 -24.795 1.00 51.69 C +ATOM 2289 O ASN A1033 -19.558 -9.204 -24.393 1.00 49.09 O +ATOM 2290 CB ASN A1033 -20.705 -12.501 -23.670 1.00 48.31 C +ATOM 2291 CG ASN A1033 -21.949 -11.872 -23.030 1.00 66.28 C +ATOM 2292 OD1 ASN A1033 -22.672 -11.112 -23.673 1.00 59.86 O +ATOM 2293 ND2 ASN A1033 -22.216 -12.201 -21.765 1.00 59.92 N +ATOM 2294 H ASN A1033 -19.290 -10.090 -22.372 1.00 43.24 H +ATOM 2295 HA ASN A1033 -18.695 -12.118 -24.328 1.00 46.44 H +ATOM 2296 HB3 ASN A1033 -20.392 -13.356 -23.068 1.00 48.31 H +ATOM 2297 HB2 ASN A1033 -21.003 -12.919 -24.632 1.00 48.31 H +ATOM 2298 HD22 ASN A1033 -23.031 -11.823 -21.306 1.00 59.92 H +ATOM 2299 HD21 ASN A1033 -21.587 -12.794 -21.239 1.00 59.92 H +ATOM 2300 N ASP A1034 -20.221 -10.630 -26.026 1.00 52.34 N +ATOM 2301 CA ASP A1034 -20.534 -9.638 -27.066 1.00 53.71 C +ATOM 2302 C ASP A1034 -21.498 -8.509 -26.638 1.00 56.50 C +ATOM 2303 O ASP A1034 -21.382 -7.409 -27.172 1.00 55.06 O +ATOM 2304 CB ASP A1034 -20.993 -10.260 -28.421 1.00 59.25 C +ATOM 2305 CG ASP A1034 -21.928 -11.488 -28.397 1.00 77.62 C +ATOM 2306 OD1 ASP A1034 -22.642 -11.701 -27.391 1.00 79.51 O +ATOM 2307 OD2 ASP A1034 -22.012 -12.132 -29.466 1.00 88.40 O1- +ATOM 2308 H ASP A1034 -20.404 -11.591 -26.277 1.00 52.34 H +ATOM 2309 HA ASP A1034 -19.581 -9.145 -27.267 1.00 53.71 H +ATOM 2310 HB3 ASP A1034 -20.101 -10.523 -28.992 1.00 59.25 H +ATOM 2311 HB2 ASP A1034 -21.502 -9.504 -29.021 1.00 59.25 H +ATOM 2312 N ARG A1035 -22.409 -8.787 -25.690 1.00 52.42 N +ATOM 2313 CA ARG A1035 -23.441 -7.861 -25.218 1.00 52.12 C +ATOM 2314 C ARG A1035 -23.328 -7.544 -23.710 1.00 53.91 C +ATOM 2315 O ARG A1035 -24.309 -7.055 -23.149 1.00 54.42 O +ATOM 2316 CB ARG A1035 -24.837 -8.437 -25.576 1.00 56.06 C +ATOM 2317 CG ARG A1035 -25.108 -8.714 -27.070 1.00 68.03 C +ATOM 2318 CD ARG A1035 -24.828 -7.517 -27.996 1.00 74.26 C +ATOM 2319 NE ARG A1035 -25.335 -7.729 -29.362 1.00 83.22 N +ATOM 2320 CZ ARG A1035 -26.539 -7.369 -29.847 1.00103.41 C +ATOM 2321 NH1 ARG A1035 -27.457 -6.739 -29.096 1.00 95.23 N +ATOM 2322 NH2 ARG A1035 -26.830 -7.652 -31.123 1.00 92.56 N1+ +ATOM 2323 H ARG A1035 -22.437 -9.717 -25.293 1.00 52.42 H +ATOM 2324 HA ARG A1035 -23.335 -6.896 -25.716 1.00 52.12 H +ATOM 2325 HB3 ARG A1035 -25.612 -7.749 -25.234 1.00 56.06 H +ATOM 2326 HB2 ARG A1035 -24.997 -9.361 -25.018 1.00 56.06 H +ATOM 2327 HG3 ARG A1035 -26.107 -9.122 -27.229 1.00 68.03 H +ATOM 2328 HG2 ARG A1035 -24.424 -9.514 -27.354 1.00 68.03 H +ATOM 2329 HD3 ARG A1035 -23.754 -7.453 -28.158 1.00 74.26 H +ATOM 2330 HD2 ARG A1035 -25.119 -6.565 -27.557 1.00 74.26 H +ATOM 2331 HE ARG A1035 -24.703 -8.223 -29.976 1.00 83.22 H +ATOM 2332 HH12 ARG A1035 -28.355 -6.483 -29.479 1.00 95.23 H +ATOM 2333 HH11 ARG A1035 -27.253 -6.528 -28.129 1.00 95.23 H +ATOM 2334 HH22 ARG A1035 -27.726 -7.401 -31.514 1.00 92.56 H +ATOM 2335 HH21 ARG A1035 -26.153 -8.124 -31.705 1.00 92.56 H +ATOM 2336 N LEU A1036 -22.168 -7.794 -23.070 1.00 47.46 N +ATOM 2337 CA LEU A1036 -21.963 -7.530 -21.640 1.00 44.95 C +ATOM 2338 C LEU A1036 -20.532 -7.050 -21.367 1.00 44.87 C +ATOM 2339 O LEU A1036 -19.578 -7.736 -21.731 1.00 44.01 O +ATOM 2340 CB LEU A1036 -22.332 -8.786 -20.814 1.00 46.48 C +ATOM 2341 CG LEU A1036 -22.174 -8.675 -19.276 1.00 50.35 C +ATOM 2342 CD1 LEU A1036 -22.966 -7.498 -18.672 1.00 50.69 C +ATOM 2343 CD2 LEU A1036 -22.525 -10.014 -18.595 1.00 54.50 C +ATOM 2344 H LEU A1036 -21.384 -8.186 -23.574 1.00 47.46 H +ATOM 2345 HA LEU A1036 -22.628 -6.719 -21.340 1.00 44.95 H +ATOM 2346 HB3 LEU A1036 -21.709 -9.609 -21.162 1.00 46.48 H +ATOM 2347 HB2 LEU A1036 -23.360 -9.070 -21.043 1.00 46.48 H +ATOM 2348 HG LEU A1036 -21.121 -8.491 -19.058 1.00 50.35 H +ATOM 2349 HD11 LEU A1036 -23.465 -7.756 -17.738 1.00 50.69 H +ATOM 2350 HD12 LEU A1036 -22.298 -6.667 -18.450 1.00 50.69 H +ATOM 2351 HD13 LEU A1036 -23.735 -7.132 -19.353 1.00 50.69 H +ATOM 2352 HD21 LEU A1036 -21.717 -10.344 -17.943 1.00 54.50 H +ATOM 2353 HD22 LEU A1036 -23.428 -9.954 -17.988 1.00 54.50 H +ATOM 2354 HD23 LEU A1036 -22.689 -10.811 -19.319 1.00 54.50 H +ATOM 2355 N VAL A1037 -20.435 -5.900 -20.682 1.00 38.25 N +ATOM 2356 CA VAL A1037 -19.194 -5.221 -20.316 1.00 36.27 C +ATOM 2357 C VAL A1037 -19.177 -4.931 -18.801 1.00 39.75 C +ATOM 2358 O VAL A1037 -20.235 -4.704 -18.213 1.00 42.27 O +ATOM 2359 CB VAL A1037 -19.040 -3.916 -21.169 1.00 39.78 C +ATOM 2360 CG1 VAL A1037 -18.996 -2.560 -20.436 1.00 38.54 C +ATOM 2361 CG2 VAL A1037 -17.853 -4.045 -22.131 1.00 38.84 C +ATOM 2362 H VAL A1037 -21.281 -5.417 -20.416 1.00 38.25 H +ATOM 2363 HA VAL A1037 -18.354 -5.889 -20.516 1.00 36.27 H +ATOM 2364 HB VAL A1037 -19.915 -3.841 -21.816 1.00 39.78 H +ATOM 2365 HG11 VAL A1037 -18.905 -1.748 -21.157 1.00 38.54 H +ATOM 2366 HG12 VAL A1037 -19.908 -2.380 -19.867 1.00 38.54 H +ATOM 2367 HG13 VAL A1037 -18.151 -2.488 -19.754 1.00 38.54 H +ATOM 2368 HG21 VAL A1037 -17.787 -3.179 -22.786 1.00 38.84 H +ATOM 2369 HG22 VAL A1037 -16.910 -4.145 -21.595 1.00 38.84 H +ATOM 2370 HG23 VAL A1037 -17.970 -4.920 -22.767 1.00 38.84 H +ATOM 2371 N LYS A1038 -17.973 -4.970 -18.206 1.00 33.36 N +ATOM 2372 CA LYS A1038 -17.714 -4.870 -16.768 1.00 33.06 C +ATOM 2373 C LYS A1038 -16.486 -3.993 -16.493 1.00 35.92 C +ATOM 2374 O LYS A1038 -15.441 -4.213 -17.097 1.00 35.20 O +ATOM 2375 CB LYS A1038 -17.475 -6.283 -16.197 1.00 36.83 C +ATOM 2376 CG LYS A1038 -18.744 -7.139 -16.085 1.00 43.54 C +ATOM 2377 CD LYS A1038 -18.416 -8.601 -15.754 1.00 43.25 C +ATOM 2378 CE LYS A1038 -19.659 -9.477 -15.519 1.00 48.33 C +ATOM 2379 NZ LYS A1038 -20.309 -9.187 -14.229 1.00 58.37 N1+ +ATOM 2380 H LYS A1038 -17.155 -5.165 -18.773 1.00 33.36 H +ATOM 2381 HA LYS A1038 -18.573 -4.421 -16.275 1.00 33.06 H +ATOM 2382 HB3 LYS A1038 -17.044 -6.209 -15.197 1.00 36.83 H +ATOM 2383 HB2 LYS A1038 -16.729 -6.798 -16.805 1.00 36.83 H +ATOM 2384 HG3 LYS A1038 -19.314 -7.112 -17.013 1.00 43.54 H +ATOM 2385 HG2 LYS A1038 -19.385 -6.707 -15.316 1.00 43.54 H +ATOM 2386 HD3 LYS A1038 -17.749 -8.636 -14.893 1.00 43.25 H +ATOM 2387 HD2 LYS A1038 -17.843 -9.029 -16.578 1.00 43.25 H +ATOM 2388 HE3 LYS A1038 -19.373 -10.530 -15.521 1.00 48.33 H +ATOM 2389 HE2 LYS A1038 -20.377 -9.339 -16.327 1.00 48.33 H +ATOM 2390 HZ1 LYS A1038 -20.572 -8.212 -14.193 1.00 58.37 H +ATOM 2391 HZ2 LYS A1038 -21.135 -9.761 -14.133 1.00 58.37 H +ATOM 2392 HZ3 LYS A1038 -19.658 -9.396 -13.483 1.00 58.37 H +ATOM 2393 N ILE A1039 -16.611 -3.053 -15.546 1.00 32.33 N +ATOM 2394 CA ILE A1039 -15.529 -2.170 -15.100 1.00 30.26 C +ATOM 2395 C ILE A1039 -14.622 -2.906 -14.087 1.00 36.96 C +ATOM 2396 O ILE A1039 -15.136 -3.503 -13.141 1.00 36.41 O +ATOM 2397 CB ILE A1039 -16.113 -0.894 -14.424 1.00 32.08 C +ATOM 2398 CG1 ILE A1039 -17.001 -0.081 -15.398 1.00 32.40 C +ATOM 2399 CG2 ILE A1039 -15.053 0.035 -13.791 1.00 30.46 C +ATOM 2400 CD1 ILE A1039 -18.035 0.795 -14.680 1.00 32.90 C +ATOM 2401 H ILE A1039 -17.503 -2.922 -15.087 1.00 32.33 H +ATOM 2402 HA ILE A1039 -14.934 -1.865 -15.964 1.00 30.26 H +ATOM 2403 HB ILE A1039 -16.755 -1.236 -13.612 1.00 32.08 H +ATOM 2404 HG13 ILE A1039 -17.549 -0.736 -16.074 1.00 32.40 H +ATOM 2405 HG12 ILE A1039 -16.376 0.539 -16.043 1.00 32.40 H +ATOM 2406 HG21 ILE A1039 -15.511 0.925 -13.361 1.00 30.46 H +ATOM 2407 HG22 ILE A1039 -14.506 -0.448 -12.982 1.00 30.46 H +ATOM 2408 HG23 ILE A1039 -14.325 0.366 -14.533 1.00 30.46 H +ATOM 2409 HD11 ILE A1039 -18.794 1.146 -15.378 1.00 32.90 H +ATOM 2410 HD12 ILE A1039 -18.547 0.245 -13.890 1.00 32.90 H +ATOM 2411 HD13 ILE A1039 -17.570 1.668 -14.227 1.00 32.90 H +ATOM 2412 N GLY A1040 -13.299 -2.832 -14.297 1.00 34.99 N +ATOM 2413 CA GLY A1040 -12.279 -3.441 -13.444 1.00 35.46 C +ATOM 2414 C GLY A1040 -11.235 -2.399 -13.018 1.00 40.57 C +ATOM 2415 O GLY A1040 -11.291 -1.237 -13.425 1.00 40.24 O +ATOM 2416 H GLY A1040 -12.953 -2.301 -15.088 1.00 34.99 H +ATOM 2417 HA3 GLY A1040 -11.793 -4.245 -13.996 1.00 35.46 H +ATOM 2418 HA2 GLY A1040 -12.711 -3.879 -12.545 1.00 35.46 H +ATOM 2419 N ASP A1041 -10.281 -2.857 -12.183 1.00 37.60 N +ATOM 2420 CA ASP A1041 -9.156 -2.128 -11.575 1.00 37.19 C +ATOM 2421 C ASP A1041 -9.647 -0.930 -10.739 1.00 39.90 C +ATOM 2422 O ASP A1041 -9.838 0.158 -11.279 1.00 40.83 O +ATOM 2423 CB ASP A1041 -8.045 -1.755 -12.602 1.00 38.16 C +ATOM 2424 CG ASP A1041 -6.684 -1.252 -12.060 1.00 45.68 C +ATOM 2425 OD1 ASP A1041 -5.771 -1.092 -12.899 1.00 47.53 O +ATOM 2426 OD2 ASP A1041 -6.537 -1.022 -10.838 1.00 46.86 O1- +ATOM 2427 H ASP A1041 -10.328 -3.831 -11.919 1.00 37.60 H +ATOM 2428 HA ASP A1041 -8.711 -2.844 -10.881 1.00 37.19 H +ATOM 2429 HB3 ASP A1041 -8.439 -1.004 -13.286 1.00 38.16 H +ATOM 2430 HB2 ASP A1041 -7.850 -2.625 -13.230 1.00 38.16 H +ATOM 2431 N PHE A1042 -9.815 -1.168 -9.430 1.00 32.99 N +ATOM 2432 CA PHE A1042 -10.209 -0.173 -8.429 1.00 32.48 C +ATOM 2433 C PHE A1042 -9.008 0.266 -7.562 1.00 35.62 C +ATOM 2434 O PHE A1042 -9.202 0.707 -6.430 1.00 35.44 O +ATOM 2435 CB PHE A1042 -11.403 -0.721 -7.611 1.00 35.36 C +ATOM 2436 CG PHE A1042 -12.699 -0.811 -8.402 1.00 36.03 C +ATOM 2437 CD1 PHE A1042 -13.585 0.286 -8.444 1.00 39.47 C +ATOM 2438 CD2 PHE A1042 -12.942 -1.915 -9.249 1.00 37.32 C +ATOM 2439 CE1 PHE A1042 -14.709 0.241 -9.258 1.00 39.56 C +ATOM 2440 CE2 PHE A1042 -14.064 -1.934 -10.065 1.00 40.21 C +ATOM 2441 CZ PHE A1042 -14.948 -0.863 -10.064 1.00 38.02 C +ATOM 2442 H PHE A1042 -9.602 -2.087 -9.065 1.00 32.99 H +ATOM 2443 HA PHE A1042 -10.553 0.738 -8.922 1.00 32.48 H +ATOM 2444 HB3 PHE A1042 -11.593 -0.103 -6.733 1.00 35.36 H +ATOM 2445 HB2 PHE A1042 -11.163 -1.715 -7.230 1.00 35.36 H +ATOM 2446 HD1 PHE A1042 -13.398 1.163 -7.841 1.00 39.47 H +ATOM 2447 HD2 PHE A1042 -12.252 -2.746 -9.271 1.00 37.32 H +ATOM 2448 HE1 PHE A1042 -15.394 1.075 -9.279 1.00 39.56 H +ATOM 2449 HE2 PHE A1042 -14.245 -2.783 -10.706 1.00 40.21 H +ATOM 2450 HZ PHE A1042 -15.819 -0.885 -10.703 1.00 38.02 H +ATOM 2451 N GLY A1043 -7.784 0.142 -8.108 1.00 33.72 N +ATOM 2452 CA GLY A1043 -6.521 0.435 -7.427 1.00 35.61 C +ATOM 2453 C GLY A1043 -6.198 1.933 -7.365 1.00 40.83 C +ATOM 2454 O GLY A1043 -5.284 2.317 -6.639 1.00 42.94 O +ATOM 2455 H GLY A1043 -7.704 -0.230 -9.047 1.00 33.72 H +ATOM 2456 HA3 GLY A1043 -5.718 -0.084 -7.948 1.00 35.61 H +ATOM 2457 HA2 GLY A1043 -6.540 0.043 -6.412 1.00 35.61 H +ATOM 2458 N LEU A1044 -6.945 2.778 -8.088 1.00 35.95 N +ATOM 2459 CA LEU A1044 -6.861 4.233 -8.006 1.00 35.55 C +ATOM 2460 C LEU A1044 -8.171 4.829 -7.458 1.00 38.20 C +ATOM 2461 O LEU A1044 -8.212 6.033 -7.219 1.00 37.43 O +ATOM 2462 CB LEU A1044 -6.469 4.775 -9.406 1.00 34.71 C +ATOM 2463 CG LEU A1044 -5.531 6.004 -9.408 1.00 41.15 C +ATOM 2464 CD1 LEU A1044 -4.249 5.779 -8.578 1.00 45.80 C +ATOM 2465 CD2 LEU A1044 -5.188 6.427 -10.852 1.00 40.55 C +ATOM 2466 H LEU A1044 -7.658 2.413 -8.706 1.00 35.95 H +ATOM 2467 HA LEU A1044 -6.105 4.519 -7.276 1.00 35.55 H +ATOM 2468 HB3 LEU A1044 -7.369 4.997 -9.980 1.00 34.71 H +ATOM 2469 HB2 LEU A1044 -5.959 3.988 -9.965 1.00 34.71 H +ATOM 2470 HG LEU A1044 -6.080 6.829 -8.955 1.00 41.15 H +ATOM 2471 HD11 LEU A1044 -3.350 6.151 -9.067 1.00 45.80 H +ATOM 2472 HD12 LEU A1044 -4.316 6.290 -7.618 1.00 45.80 H +ATOM 2473 HD13 LEU A1044 -4.084 4.721 -8.374 1.00 45.80 H +ATOM 2474 HD21 LEU A1044 -5.412 7.480 -11.005 1.00 40.55 H +ATOM 2475 HD22 LEU A1044 -4.137 6.284 -11.101 1.00 40.55 H +ATOM 2476 HD23 LEU A1044 -5.757 5.864 -11.592 1.00 40.55 H +ATOM 2477 N ALA A1045 -9.201 3.990 -7.232 1.00 34.45 N +ATOM 2478 CA ALA A1045 -10.504 4.387 -6.704 1.00 35.33 C +ATOM 2479 C ALA A1045 -10.430 4.893 -5.256 1.00 41.48 C +ATOM 2480 O ALA A1045 -9.604 4.418 -4.473 1.00 41.92 O +ATOM 2481 CB ALA A1045 -11.487 3.214 -6.830 1.00 35.84 C +ATOM 2482 H ALA A1045 -9.084 3.005 -7.423 1.00 34.45 H +ATOM 2483 HA ALA A1045 -10.850 5.203 -7.335 1.00 35.33 H +ATOM 2484 HB1 ALA A1045 -12.498 3.516 -6.557 1.00 35.84 H +ATOM 2485 HB2 ALA A1045 -11.523 2.843 -7.855 1.00 35.84 H +ATOM 2486 HB3 ALA A1045 -11.207 2.384 -6.181 1.00 35.84 H +ATOM 2487 N LYS A1046 -11.300 5.861 -4.945 1.00 39.67 N +ATOM 2488 CA LYS A1046 -11.318 6.591 -3.682 1.00 41.51 C +ATOM 2489 C LYS A1046 -12.750 6.934 -3.276 1.00 46.70 C +ATOM 2490 O LYS A1046 -13.567 7.254 -4.135 1.00 45.21 O +ATOM 2491 CB LYS A1046 -10.476 7.879 -3.839 1.00 43.95 C +ATOM 2492 CG LYS A1046 -8.988 7.717 -3.485 1.00 52.94 C +ATOM 2493 CD LYS A1046 -8.690 7.354 -2.016 1.00 61.30 C +ATOM 2494 CE LYS A1046 -9.523 8.140 -0.980 1.00 72.46 C +ATOM 2495 NZ LYS A1046 -9.058 7.923 0.399 1.00 80.50 N1+ +ATOM 2496 H LYS A1046 -11.971 6.165 -5.639 1.00 39.67 H +ATOM 2497 HA LYS A1046 -10.904 5.956 -2.897 1.00 41.51 H +ATOM 2498 HB3 LYS A1046 -10.879 8.677 -3.214 1.00 43.95 H +ATOM 2499 HB2 LYS A1046 -10.573 8.265 -4.855 1.00 43.95 H +ATOM 2500 HG3 LYS A1046 -8.477 8.644 -3.729 1.00 52.94 H +ATOM 2501 HG2 LYS A1046 -8.538 6.968 -4.136 1.00 52.94 H +ATOM 2502 HD3 LYS A1046 -7.629 7.535 -1.837 1.00 61.30 H +ATOM 2503 HD2 LYS A1046 -8.829 6.282 -1.883 1.00 61.30 H +ATOM 2504 HE3 LYS A1046 -10.570 7.846 -1.027 1.00 72.46 H +ATOM 2505 HE2 LYS A1046 -9.486 9.205 -1.193 1.00 72.46 H +ATOM 2506 HZ1 LYS A1046 -8.097 8.222 0.487 1.00 80.50 H +ATOM 2507 HZ2 LYS A1046 -9.636 8.452 1.037 1.00 80.50 H +ATOM 2508 HZ3 LYS A1046 -9.133 6.938 0.619 1.00 80.50 H +ATOM 2509 N ALA A1047 -12.999 6.921 -1.957 1.00 45.97 N +ATOM 2510 CA ALA A1047 -14.212 7.457 -1.347 1.00 47.89 C +ATOM 2511 C ALA A1047 -14.167 8.991 -1.315 1.00 53.43 C +ATOM 2512 O ALA A1047 -13.153 9.562 -0.907 1.00 53.75 O +ATOM 2513 CB ALA A1047 -14.352 6.891 0.073 1.00 51.21 C +ATOM 2514 H ALA A1047 -12.278 6.625 -1.316 1.00 45.97 H +ATOM 2515 HA ALA A1047 -15.077 7.135 -1.930 1.00 47.89 H +ATOM 2516 HB1 ALA A1047 -15.270 7.242 0.546 1.00 51.21 H +ATOM 2517 HB2 ALA A1047 -14.389 5.802 0.060 1.00 51.21 H +ATOM 2518 HB3 ALA A1047 -13.516 7.185 0.710 1.00 51.21 H +ATOM 2519 N VAL A1048 -15.284 9.612 -1.717 1.00 51.14 N +ATOM 2520 CA VAL A1048 -15.527 11.048 -1.616 1.00 52.52 C +ATOM 2521 C VAL A1048 -16.589 11.227 -0.506 1.00 61.61 C +ATOM 2522 O VAL A1048 -17.713 10.757 -0.701 1.00 62.08 O +ATOM 2523 CB VAL A1048 -16.107 11.604 -2.950 1.00 54.59 C +ATOM 2524 CG1 VAL A1048 -16.533 13.087 -2.879 1.00 55.28 C +ATOM 2525 CG2 VAL A1048 -15.123 11.416 -4.115 1.00 51.78 C +ATOM 2526 H VAL A1048 -16.073 9.059 -2.028 1.00 51.14 H +ATOM 2527 HA VAL A1048 -14.604 11.590 -1.418 1.00 52.52 H +ATOM 2528 HB VAL A1048 -16.991 11.024 -3.210 1.00 54.59 H +ATOM 2529 HG11 VAL A1048 -16.863 13.451 -3.853 1.00 55.28 H +ATOM 2530 HG12 VAL A1048 -17.363 13.245 -2.193 1.00 55.28 H +ATOM 2531 HG13 VAL A1048 -15.707 13.722 -2.554 1.00 55.28 H +ATOM 2532 HG21 VAL A1048 -15.510 11.856 -5.034 1.00 51.78 H +ATOM 2533 HG22 VAL A1048 -14.159 11.881 -3.905 1.00 51.78 H +ATOM 2534 HG23 VAL A1048 -14.954 10.358 -4.308 1.00 51.78 H +ATOM 2535 N PRO A1049 -16.231 11.864 0.638 1.00 62.00 N +ATOM 2536 CA PRO A1049 -17.181 12.175 1.733 1.00 66.09 C +ATOM 2537 C PRO A1049 -18.456 12.902 1.274 1.00 73.83 C +ATOM 2538 O PRO A1049 -18.378 13.726 0.366 1.00 71.64 O +ATOM 2539 CB PRO A1049 -16.359 13.057 2.687 1.00 69.51 C +ATOM 2540 CG PRO A1049 -14.919 12.642 2.455 1.00 71.48 C +ATOM 2541 CD PRO A1049 -14.886 12.345 0.963 1.00 63.48 C +ATOM 2542 HA PRO A1049 -17.437 11.234 2.224 1.00 66.09 H +ATOM 2543 HB3 PRO A1049 -16.659 12.943 3.729 1.00 69.51 H +ATOM 2544 HB2 PRO A1049 -16.470 14.109 2.427 1.00 69.51 H +ATOM 2545 HG3 PRO A1049 -14.713 11.728 3.013 1.00 71.48 H +ATOM 2546 HG2 PRO A1049 -14.194 13.397 2.762 1.00 71.48 H +ATOM 2547 HD2 PRO A1049 -14.689 13.254 0.393 1.00 63.48 H +ATOM 2548 HD3 PRO A1049 -14.104 11.617 0.743 1.00 63.48 H +ATOM 2549 N GLU A1050 -19.599 12.565 1.891 1.00 75.69 N +ATOM 2550 CA GLU A1050 -20.944 13.042 1.544 1.00 77.51 C +ATOM 2551 C GLU A1050 -21.136 14.576 1.529 1.00 84.15 C +ATOM 2552 O GLU A1050 -21.985 15.055 0.778 1.00 83.15 O +ATOM 2553 CB GLU A1050 -22.005 12.335 2.423 1.00 82.22 C +ATOM 2554 CG GLU A1050 -21.882 12.524 3.960 1.00 97.93 C +ATOM 2555 CD GLU A1050 -20.911 11.595 4.717 1.00120.70 C +ATOM 2556 OE1 GLU A1050 -20.353 10.656 4.106 1.00108.26 O +ATOM 2557 OE2 GLU A1050 -20.740 11.849 5.929 1.00119.67 O1- +ATOM 2558 H GLU A1050 -19.576 11.868 2.628 1.00 75.69 H +ATOM 2559 HA GLU A1050 -21.123 12.708 0.521 1.00 77.51 H +ATOM 2560 HB3 GLU A1050 -22.046 11.276 2.164 1.00 82.22 H +ATOM 2561 HB2 GLU A1050 -22.986 12.711 2.130 1.00 82.22 H +ATOM 2562 HG3 GLU A1050 -22.868 12.357 4.395 1.00 97.93 H +ATOM 2563 HG2 GLU A1050 -21.636 13.561 4.192 1.00 97.93 H +ATOM 2564 N GLY A1051 -20.338 15.313 2.322 1.00 83.36 N +ATOM 2565 CA GLY A1051 -20.348 16.778 2.372 1.00 84.58 C +ATOM 2566 C GLY A1051 -19.398 17.418 1.341 1.00 86.36 C +ATOM 2567 O GLY A1051 -19.389 18.642 1.226 1.00 86.86 O +ATOM 2568 H GLY A1051 -19.671 14.838 2.912 1.00 83.36 H +ATOM 2569 HA3 GLY A1051 -20.034 17.087 3.369 1.00 84.58 H +ATOM 2570 HA2 GLY A1051 -21.358 17.167 2.228 1.00 84.58 H +ATOM 2571 N HIS A1052 -18.601 16.614 0.616 1.00 79.97 N +ATOM 2572 CA HIS A1052 -17.628 17.042 -0.391 1.00 76.91 C +ATOM 2573 C HIS A1052 -18.092 16.594 -1.786 1.00 76.64 C +ATOM 2574 O HIS A1052 -18.785 15.584 -1.911 1.00 75.70 O +ATOM 2575 CB HIS A1052 -16.249 16.407 -0.085 1.00 77.26 C +ATOM 2576 CG HIS A1052 -15.565 16.849 1.190 1.00 83.91 C +ATOM 2577 ND1 HIS A1052 -16.149 16.768 2.443 1.00 88.78 N +ATOM 2578 CD2 HIS A1052 -14.311 17.376 1.409 1.00 86.52 C +ATOM 2579 CE1 HIS A1052 -15.262 17.223 3.330 1.00 90.57 C +ATOM 2580 NE2 HIS A1052 -14.121 17.610 2.773 1.00 89.68 N +ATOM 2581 H HIS A1052 -18.690 15.611 0.721 1.00 79.97 H +ATOM 2582 HA HIS A1052 -17.522 18.128 -0.395 1.00 76.91 H +ATOM 2583 HB3 HIS A1052 -15.562 16.629 -0.903 1.00 77.26 H +ATOM 2584 HB2 HIS A1052 -16.328 15.320 -0.059 1.00 77.26 H +ATOM 2585 HD1 HIS A1052 -17.079 16.432 2.646 1.00 88.78 H +ATOM 2586 HD2 HIS A1052 -13.532 17.597 0.693 1.00 86.52 H +ATOM 2587 HE1 HIS A1052 -15.452 17.274 4.392 1.00 90.57 H +ATOM 2588 N GLU A1053 -17.658 17.339 -2.813 1.00 70.38 N +ATOM 2589 CA GLU A1053 -17.883 17.025 -4.226 1.00 67.41 C +ATOM 2590 C GLU A1053 -16.584 16.601 -4.944 1.00 65.39 C +ATOM 2591 O GLU A1053 -16.666 16.250 -6.120 1.00 62.86 O +ATOM 2592 CB GLU A1053 -18.591 18.216 -4.922 1.00 69.51 C +ATOM 2593 CG GLU A1053 -17.775 19.516 -5.126 1.00 81.78 C +ATOM 2594 CD GLU A1053 -17.769 20.453 -3.910 1.00109.48 C +ATOM 2595 OE1 GLU A1053 -16.887 20.272 -3.041 1.00107.26 O +ATOM 2596 OE2 GLU A1053 -18.636 21.354 -3.877 1.00107.68 O1- +ATOM 2597 H GLU A1053 -17.140 18.190 -2.633 1.00 70.38 H +ATOM 2598 HA GLU A1053 -18.555 16.169 -4.309 1.00 67.41 H +ATOM 2599 HB3 GLU A1053 -19.511 18.445 -4.382 1.00 69.51 H +ATOM 2600 HB2 GLU A1053 -18.930 17.878 -5.902 1.00 69.51 H +ATOM 2601 HG3 GLU A1053 -18.202 20.060 -5.971 1.00 81.78 H +ATOM 2602 HG2 GLU A1053 -16.755 19.292 -5.427 1.00 81.78 H +ATOM 2603 N TYR A1054 -15.431 16.625 -4.247 1.00 59.91 N +ATOM 2604 CA TYR A1054 -14.128 16.234 -4.789 1.00 57.06 C +ATOM 2605 C TYR A1054 -13.226 15.604 -3.716 1.00 59.88 C +ATOM 2606 O TYR A1054 -13.479 15.736 -2.518 1.00 61.73 O +ATOM 2607 CB TYR A1054 -13.441 17.443 -5.478 1.00 57.75 C +ATOM 2608 CG TYR A1054 -12.907 18.541 -4.566 1.00 61.72 C +ATOM 2609 CD1 TYR A1054 -13.738 19.620 -4.204 1.00 65.51 C +ATOM 2610 CD2 TYR A1054 -11.584 18.494 -4.074 1.00 63.03 C +ATOM 2611 CE1 TYR A1054 -13.269 20.628 -3.341 1.00 68.28 C +ATOM 2612 CE2 TYR A1054 -11.115 19.497 -3.203 1.00 66.37 C +ATOM 2613 CZ TYR A1054 -11.956 20.565 -2.836 1.00 76.35 C +ATOM 2614 OH TYR A1054 -11.496 21.540 -1.999 1.00 81.80 O +ATOM 2615 H TYR A1054 -15.436 16.914 -3.280 1.00 59.91 H +ATOM 2616 HA TYR A1054 -14.296 15.455 -5.533 1.00 57.06 H +ATOM 2617 HB3 TYR A1054 -14.123 17.885 -6.199 1.00 57.75 H +ATOM 2618 HB2 TYR A1054 -12.600 17.084 -6.073 1.00 57.75 H +ATOM 2619 HD1 TYR A1054 -14.743 19.674 -4.588 1.00 65.51 H +ATOM 2620 HD2 TYR A1054 -10.929 17.683 -4.354 1.00 63.03 H +ATOM 2621 HE1 TYR A1054 -13.924 21.442 -3.068 1.00 68.28 H +ATOM 2622 HE2 TYR A1054 -10.109 19.449 -2.819 1.00 66.37 H +ATOM 2623 HH TYR A1054 -12.170 22.190 -1.786 1.00 81.80 H +ATOM 2624 N TYR A1055 -12.153 14.972 -4.210 1.00 53.09 N +ATOM 2625 CA TYR A1055 -11.010 14.469 -3.457 1.00 53.10 C +ATOM 2626 C TYR A1055 -9.730 15.055 -4.077 1.00 56.32 C +ATOM 2627 O TYR A1055 -9.577 14.991 -5.297 1.00 53.18 O +ATOM 2628 CB TYR A1055 -11.034 12.923 -3.511 1.00 53.04 C +ATOM 2629 CG TYR A1055 -9.744 12.229 -3.105 1.00 55.26 C +ATOM 2630 CD1 TYR A1055 -9.401 12.120 -1.742 1.00 59.33 C +ATOM 2631 CD2 TYR A1055 -8.866 11.729 -4.091 1.00 54.82 C +ATOM 2632 CE1 TYR A1055 -8.185 11.515 -1.367 1.00 60.69 C +ATOM 2633 CE2 TYR A1055 -7.649 11.129 -3.715 1.00 56.92 C +ATOM 2634 CZ TYR A1055 -7.314 11.009 -2.352 1.00 68.28 C +ATOM 2635 OH TYR A1055 -6.149 10.402 -1.984 1.00 72.13 O +ATOM 2636 H TYR A1055 -12.061 14.899 -5.215 1.00 53.09 H +ATOM 2637 HA TYR A1055 -11.073 14.790 -2.414 1.00 53.10 H +ATOM 2638 HB3 TYR A1055 -11.261 12.611 -4.531 1.00 53.04 H +ATOM 2639 HB2 TYR A1055 -11.854 12.542 -2.901 1.00 53.04 H +ATOM 2640 HD1 TYR A1055 -10.063 12.510 -0.983 1.00 59.33 H +ATOM 2641 HD2 TYR A1055 -9.113 11.822 -5.138 1.00 54.82 H +ATOM 2642 HE1 TYR A1055 -7.925 11.436 -0.322 1.00 60.69 H +ATOM 2643 HE2 TYR A1055 -6.981 10.755 -4.477 1.00 56.92 H +ATOM 2644 HH TYR A1055 -5.606 10.149 -2.733 1.00 72.13 H +ATOM 2645 N ARG A1056 -8.820 15.578 -3.233 1.00 56.46 N +ATOM 2646 CA ARG A1056 -7.493 16.028 -3.664 1.00 57.19 C +ATOM 2647 C ARG A1056 -6.569 14.826 -3.910 1.00 61.89 C +ATOM 2648 O ARG A1056 -6.399 13.995 -3.018 1.00 62.29 O +ATOM 2649 CB ARG A1056 -6.857 16.978 -2.622 1.00 60.29 C +ATOM 2650 CG ARG A1056 -6.973 18.463 -3.000 1.00 71.82 C +ATOM 2651 CD ARG A1056 -6.155 19.356 -2.054 1.00 85.08 C +ATOM 2652 NE ARG A1056 -6.332 20.793 -2.325 1.00 93.43 N +ATOM 2653 CZ ARG A1056 -7.278 21.608 -1.823 1.00108.81 C +ATOM 2654 NH1 ARG A1056 -8.248 21.161 -1.012 1.00 96.57 N +ATOM 2655 NH2 ARG A1056 -7.244 22.909 -2.140 1.00 96.30 N1+ +ATOM 2656 H ARG A1056 -8.997 15.584 -2.239 1.00 56.46 H +ATOM 2657 HA ARG A1056 -7.616 16.566 -4.600 1.00 57.19 H +ATOM 2658 HB3 ARG A1056 -5.789 16.767 -2.529 1.00 60.29 H +ATOM 2659 HB2 ARG A1056 -7.270 16.795 -1.630 1.00 60.29 H +ATOM 2660 HG3 ARG A1056 -8.004 18.796 -3.104 1.00 71.82 H +ATOM 2661 HG2 ARG A1056 -6.529 18.553 -3.992 1.00 71.82 H +ATOM 2662 HD3 ARG A1056 -5.100 19.187 -2.272 1.00 85.08 H +ATOM 2663 HD2 ARG A1056 -6.284 19.091 -1.004 1.00 85.08 H +ATOM 2664 HE ARG A1056 -5.655 21.189 -2.963 1.00 93.43 H +ATOM 2665 HH12 ARG A1056 -8.964 21.783 -0.663 1.00 96.57 H +ATOM 2666 HH11 ARG A1056 -8.277 20.185 -0.753 1.00 96.57 H +ATOM 2667 HH22 ARG A1056 -7.927 23.545 -1.753 1.00 96.30 H +ATOM 2668 HH21 ARG A1056 -6.494 23.276 -2.708 1.00 96.30 H +ATOM 2669 N VAL A1057 -5.964 14.798 -5.106 1.00 58.85 N +ATOM 2670 CA VAL A1057 -5.007 13.783 -5.542 1.00 59.44 C +ATOM 2671 C VAL A1057 -3.562 14.286 -5.358 1.00 68.20 C +ATOM 2672 O VAL A1057 -3.337 15.487 -5.204 1.00 69.34 O +ATOM 2673 CB VAL A1057 -5.230 13.408 -7.039 1.00 60.80 C +ATOM 2674 CG1 VAL A1057 -6.688 12.986 -7.286 1.00 59.13 C +ATOM 2675 CG2 VAL A1057 -4.792 14.450 -8.089 1.00 60.31 C +ATOM 2676 H VAL A1057 -6.130 15.554 -5.759 1.00 58.85 H +ATOM 2677 HA VAL A1057 -5.129 12.879 -4.942 1.00 59.44 H +ATOM 2678 HB VAL A1057 -4.625 12.522 -7.230 1.00 60.80 H +ATOM 2679 HG11 VAL A1057 -6.827 12.616 -8.302 1.00 59.13 H +ATOM 2680 HG12 VAL A1057 -6.989 12.198 -6.596 1.00 59.13 H +ATOM 2681 HG13 VAL A1057 -7.372 13.823 -7.144 1.00 59.13 H +ATOM 2682 HG21 VAL A1057 -5.000 14.095 -9.099 1.00 60.31 H +ATOM 2683 HG22 VAL A1057 -5.329 15.385 -7.961 1.00 60.31 H +ATOM 2684 HG23 VAL A1057 -3.724 14.664 -8.049 1.00 60.31 H +ATOM 2685 N ARG A1058 -2.611 13.340 -5.386 1.00 67.56 N +ATOM 2686 CA ARG A1058 -1.177 13.612 -5.288 1.00 70.37 C +ATOM 2687 C ARG A1058 -0.543 13.791 -6.676 1.00 74.80 C +ATOM 2688 O ARG A1058 -1.076 13.300 -7.673 1.00 72.29 O +ATOM 2689 CB ARG A1058 -0.479 12.448 -4.551 1.00 73.21 C +ATOM 2690 CG ARG A1058 -1.089 12.101 -3.184 1.00 89.24 C +ATOM 2691 CD ARG A1058 -0.241 11.070 -2.421 1.00105.70 C +ATOM 2692 NE ARG A1058 -0.968 10.502 -1.272 1.00119.40 N +ATOM 2693 CZ ARG A1058 -1.743 9.400 -1.279 1.00134.49 C +ATOM 2694 NH1 ARG A1058 -1.925 8.658 -2.382 1.00120.12 N +ATOM 2695 NH2 ARG A1058 -2.354 9.027 -0.148 1.00122.85 N1+ +ATOM 2696 H ARG A1058 -2.868 12.377 -5.539 1.00 67.56 H +ATOM 2697 HA ARG A1058 -1.018 14.526 -4.711 1.00 70.37 H +ATOM 2698 HB3 ARG A1058 0.578 12.688 -4.420 1.00 73.21 H +ATOM 2699 HB2 ARG A1058 -0.507 11.554 -5.177 1.00 73.21 H +ATOM 2700 HG3 ARG A1058 -2.134 11.793 -3.252 1.00 89.24 H +ATOM 2701 HG2 ARG A1058 -1.084 13.029 -2.610 1.00 89.24 H +ATOM 2702 HD3 ARG A1058 0.588 11.605 -1.956 1.00105.70 H +ATOM 2703 HD2 ARG A1058 0.217 10.325 -3.072 1.00105.70 H +ATOM 2704 HE ARG A1058 -0.893 11.026 -0.412 1.00119.40 H +ATOM 2705 HH12 ARG A1058 -2.491 7.818 -2.349 1.00120.12 H +ATOM 2706 HH11 ARG A1058 -1.459 8.910 -3.242 1.00120.12 H +ATOM 2707 HH22 ARG A1058 -2.931 8.198 -0.132 1.00122.85 H +ATOM 2708 HH21 ARG A1058 -2.234 9.562 0.700 1.00122.85 H +ATOM 2709 N GLU A1059 0.628 14.446 -6.686 1.00 74.50 N +ATOM 2710 CA GLU A1059 1.549 14.511 -7.820 1.00 74.23 C +ATOM 2711 C GLU A1059 2.244 13.144 -7.957 1.00 77.46 C +ATOM 2712 O GLU A1059 3.046 12.789 -7.092 1.00 79.77 O +ATOM 2713 CB GLU A1059 2.560 15.653 -7.577 1.00 78.25 C +ATOM 2714 CG GLU A1059 1.892 17.042 -7.423 1.00 89.76 C +ATOM 2715 CD GLU A1059 2.831 18.197 -7.039 1.00113.50 C +ATOM 2716 OE1 GLU A1059 4.068 18.005 -7.030 1.00107.60 O +ATOM 2717 OE2 GLU A1059 2.280 19.281 -6.747 1.00107.56 O1- +ATOM 2718 H GLU A1059 0.988 14.825 -5.822 1.00 74.50 H +ATOM 2719 HA GLU A1059 0.986 14.729 -8.730 1.00 74.23 H +ATOM 2720 HB3 GLU A1059 3.269 15.684 -8.405 1.00 78.25 H +ATOM 2721 HB2 GLU A1059 3.148 15.433 -6.683 1.00 78.25 H +ATOM 2722 HG3 GLU A1059 1.105 17.001 -6.669 1.00 89.76 H +ATOM 2723 HG2 GLU A1059 1.401 17.302 -8.360 1.00 89.76 H +ATOM 2724 N ASP A1060 1.863 12.381 -8.994 1.00 70.23 N +ATOM 2725 CA ASP A1060 2.185 10.959 -9.123 1.00 68.85 C +ATOM 2726 C ASP A1060 2.436 10.612 -10.602 1.00 68.50 C +ATOM 2727 O ASP A1060 1.727 11.115 -11.475 1.00 66.16 O +ATOM 2728 CB ASP A1060 1.080 10.106 -8.446 1.00 69.42 C +ATOM 2729 CG ASP A1060 1.258 8.586 -8.543 1.00 81.45 C +ATOM 2730 OD1 ASP A1060 0.559 7.983 -9.387 1.00 81.04 O +ATOM 2731 OD2 ASP A1060 2.179 8.077 -7.867 1.00 89.83 O1- +ATOM 2732 H ASP A1060 1.207 12.743 -9.671 1.00 70.23 H +ATOM 2733 HA ASP A1060 3.123 10.765 -8.598 1.00 68.85 H +ATOM 2734 HB3 ASP A1060 0.101 10.394 -8.832 1.00 69.42 H +ATOM 2735 HB2 ASP A1060 1.038 10.369 -7.387 1.00 69.42 H +ATOM 2736 N GLY A1061 3.449 9.764 -10.849 1.00 63.47 N +ATOM 2737 CA GLY A1061 3.926 9.419 -12.190 1.00 61.92 C +ATOM 2738 C GLY A1061 3.069 8.349 -12.886 1.00 61.80 C +ATOM 2739 O GLY A1061 3.082 8.291 -14.114 1.00 61.49 O +ATOM 2740 H GLY A1061 3.956 9.366 -10.070 1.00 63.47 H +ATOM 2741 HA3 GLY A1061 4.945 9.042 -12.107 1.00 61.92 H +ATOM 2742 HA2 GLY A1061 3.972 10.313 -12.814 1.00 61.92 H +ATOM 2743 N ASP A1062 2.325 7.524 -12.126 1.00 55.28 N +ATOM 2744 CA ASP A1062 1.442 6.464 -12.636 1.00 52.23 C +ATOM 2745 C ASP A1062 0.004 6.947 -12.919 1.00 50.35 C +ATOM 2746 O ASP A1062 -0.815 6.141 -13.363 1.00 49.00 O +ATOM 2747 CB ASP A1062 1.434 5.201 -11.736 1.00 54.90 C +ATOM 2748 CG ASP A1062 2.831 4.607 -11.498 1.00 73.36 C +ATOM 2749 OD1 ASP A1062 3.333 3.948 -12.436 1.00 75.14 O +ATOM 2750 OD2 ASP A1062 3.434 4.928 -10.449 1.00 82.10 O1- +ATOM 2751 H ASP A1062 2.350 7.618 -11.119 1.00 55.28 H +ATOM 2752 HA ASP A1062 1.827 6.142 -13.606 1.00 52.23 H +ATOM 2753 HB3 ASP A1062 0.812 4.422 -12.180 1.00 54.90 H +ATOM 2754 HB2 ASP A1062 0.987 5.438 -10.768 1.00 54.90 H +ATOM 2755 N SER A1063 -0.281 8.242 -12.691 1.00 43.08 N +ATOM 2756 CA SER A1063 -1.561 8.892 -12.987 1.00 39.71 C +ATOM 2757 C SER A1063 -1.834 8.910 -14.512 1.00 36.74 C +ATOM 2758 O SER A1063 -0.950 9.351 -15.250 1.00 35.65 O +ATOM 2759 CB SER A1063 -1.491 10.338 -12.459 1.00 44.05 C +ATOM 2760 OG SER A1063 -1.613 10.353 -11.052 1.00 56.19 O +ATOM 2761 H SER A1063 0.446 8.839 -12.324 1.00 43.08 H +ATOM 2762 HA SER A1063 -2.332 8.355 -12.439 1.00 39.71 H +ATOM 2763 HB3 SER A1063 -2.315 10.931 -12.860 1.00 44.05 H +ATOM 2764 HB2 SER A1063 -0.570 10.836 -12.765 1.00 44.05 H +ATOM 2765 HG SER A1063 -0.858 9.891 -10.676 1.00 56.19 H +ATOM 2766 N PRO A1064 -3.015 8.426 -14.970 1.00 30.99 N +ATOM 2767 CA PRO A1064 -3.378 8.425 -16.402 1.00 29.59 C +ATOM 2768 C PRO A1064 -3.800 9.827 -16.898 1.00 32.01 C +ATOM 2769 O PRO A1064 -4.988 10.093 -17.078 1.00 29.67 O +ATOM 2770 CB PRO A1064 -4.497 7.370 -16.469 1.00 29.56 C +ATOM 2771 CG PRO A1064 -5.201 7.486 -15.127 1.00 33.51 C +ATOM 2772 CD PRO A1064 -4.061 7.793 -14.161 1.00 30.17 C +ATOM 2773 HA PRO A1064 -2.539 8.089 -17.015 1.00 29.59 H +ATOM 2774 HB3 PRO A1064 -4.050 6.379 -16.559 1.00 29.56 H +ATOM 2775 HB2 PRO A1064 -5.178 7.491 -17.312 1.00 29.56 H +ATOM 2776 HG3 PRO A1064 -5.769 6.600 -14.852 1.00 33.51 H +ATOM 2777 HG2 PRO A1064 -5.894 8.325 -15.161 1.00 33.51 H +ATOM 2778 HD2 PRO A1064 -4.404 8.427 -13.343 1.00 30.17 H +ATOM 2779 HD3 PRO A1064 -3.670 6.865 -13.739 1.00 30.17 H +ATOM 2780 N VAL A1065 -2.800 10.705 -17.088 1.00 29.66 N +ATOM 2781 CA VAL A1065 -2.951 12.127 -17.410 1.00 29.04 C +ATOM 2782 C VAL A1065 -3.639 12.430 -18.758 1.00 30.30 C +ATOM 2783 O VAL A1065 -4.307 13.458 -18.859 1.00 30.19 O +ATOM 2784 CB VAL A1065 -1.583 12.864 -17.373 1.00 34.62 C +ATOM 2785 CG1 VAL A1065 -1.026 12.925 -15.939 1.00 34.92 C +ATOM 2786 CG2 VAL A1065 -0.534 12.320 -18.364 1.00 35.44 C +ATOM 2787 H VAL A1065 -1.854 10.404 -16.898 1.00 29.66 H +ATOM 2788 HA VAL A1065 -3.579 12.552 -16.626 1.00 29.04 H +ATOM 2789 HB VAL A1065 -1.750 13.900 -17.667 1.00 34.62 H +ATOM 2790 HG11 VAL A1065 -0.087 13.474 -15.899 1.00 34.92 H +ATOM 2791 HG12 VAL A1065 -1.725 13.423 -15.267 1.00 34.92 H +ATOM 2792 HG13 VAL A1065 -0.833 11.932 -15.538 1.00 34.92 H +ATOM 2793 HG21 VAL A1065 0.408 12.861 -18.269 1.00 35.44 H +ATOM 2794 HG22 VAL A1065 -0.323 11.265 -18.188 1.00 35.44 H +ATOM 2795 HG23 VAL A1065 -0.857 12.430 -19.399 1.00 35.44 H +ATOM 2796 N PHE A1066 -3.516 11.523 -19.742 1.00 25.62 N +ATOM 2797 CA PHE A1066 -4.162 11.634 -21.055 1.00 24.82 C +ATOM 2798 C PHE A1066 -5.663 11.264 -21.049 1.00 26.45 C +ATOM 2799 O PHE A1066 -6.334 11.496 -22.053 1.00 25.78 O +ATOM 2800 CB PHE A1066 -3.362 10.816 -22.089 1.00 26.47 C +ATOM 2801 CG PHE A1066 -1.927 11.285 -22.278 1.00 27.98 C +ATOM 2802 CD1 PHE A1066 -1.658 12.556 -22.830 1.00 31.46 C +ATOM 2803 CD2 PHE A1066 -0.846 10.491 -21.838 1.00 29.97 C +ATOM 2804 CE1 PHE A1066 -0.348 12.995 -22.971 1.00 33.77 C +ATOM 2805 CE2 PHE A1066 0.458 10.945 -21.994 1.00 33.43 C +ATOM 2806 CZ PHE A1066 0.705 12.190 -22.560 1.00 32.31 C +ATOM 2807 H PHE A1066 -2.954 10.698 -19.588 1.00 25.62 H +ATOM 2808 HA PHE A1066 -4.122 12.680 -21.365 1.00 24.82 H +ATOM 2809 HB3 PHE A1066 -3.857 10.859 -23.059 1.00 26.47 H +ATOM 2810 HB2 PHE A1066 -3.356 9.763 -21.809 1.00 26.47 H +ATOM 2811 HD1 PHE A1066 -2.468 13.198 -23.139 1.00 31.46 H +ATOM 2812 HD2 PHE A1066 -1.026 9.526 -21.388 1.00 29.97 H +ATOM 2813 HE1 PHE A1066 -0.148 13.967 -23.400 1.00 33.77 H +ATOM 2814 HE2 PHE A1066 1.283 10.330 -21.668 1.00 33.43 H +ATOM 2815 HZ PHE A1066 1.722 12.536 -22.673 1.00 32.31 H +ATOM 2816 N TRP A1067 -6.162 10.741 -19.915 1.00 22.72 N +ATOM 2817 CA TRP A1067 -7.578 10.512 -19.621 1.00 23.65 C +ATOM 2818 C TRP A1067 -8.135 11.538 -18.616 1.00 26.48 C +ATOM 2819 O TRP A1067 -9.316 11.442 -18.291 1.00 25.01 O +ATOM 2820 CB TRP A1067 -7.777 9.072 -19.090 1.00 21.85 C +ATOM 2821 CG TRP A1067 -7.577 7.977 -20.094 1.00 23.25 C +ATOM 2822 CD1 TRP A1067 -8.574 7.326 -20.734 1.00 25.76 C +ATOM 2823 CD2 TRP A1067 -6.332 7.436 -20.635 1.00 23.75 C +ATOM 2824 NE1 TRP A1067 -8.037 6.437 -21.639 1.00 25.21 N +ATOM 2825 CE2 TRP A1067 -6.660 6.462 -21.626 1.00 27.61 C +ATOM 2826 CE3 TRP A1067 -4.956 7.669 -20.401 1.00 25.53 C +ATOM 2827 CZ2 TRP A1067 -5.679 5.765 -22.352 1.00 27.61 C +ATOM 2828 CZ3 TRP A1067 -3.962 6.972 -21.119 1.00 27.51 C +ATOM 2829 CH2 TRP A1067 -4.322 6.021 -22.093 1.00 28.26 C +ATOM 2830 H TRP A1067 -5.533 10.572 -19.142 1.00 22.72 H +ATOM 2831 HA TRP A1067 -8.180 10.622 -20.523 1.00 23.65 H +ATOM 2832 HB3 TRP A1067 -8.788 8.950 -18.697 1.00 21.85 H +ATOM 2833 HB2 TRP A1067 -7.111 8.888 -18.247 1.00 21.85 H +ATOM 2834 HD1 TRP A1067 -9.628 7.499 -20.567 1.00 25.76 H +ATOM 2835 HE1 TRP A1067 -8.605 5.842 -22.237 1.00 25.21 H +ATOM 2836 HE3 TRP A1067 -4.660 8.394 -19.658 1.00 25.53 H +ATOM 2837 HZ2 TRP A1067 -5.960 5.042 -23.101 1.00 27.61 H +ATOM 2838 HZ3 TRP A1067 -2.919 7.171 -20.920 1.00 27.51 H +ATOM 2839 HH2 TRP A1067 -3.558 5.491 -22.641 1.00 28.26 H +ATOM 2840 N TYR A1068 -7.303 12.473 -18.120 1.00 25.06 N +ATOM 2841 CA TYR A1068 -7.669 13.415 -17.059 1.00 24.40 C +ATOM 2842 C TYR A1068 -8.104 14.786 -17.589 1.00 29.09 C +ATOM 2843 O TYR A1068 -7.555 15.289 -18.569 1.00 29.03 O +ATOM 2844 CB TYR A1068 -6.502 13.556 -16.058 1.00 25.40 C +ATOM 2845 CG TYR A1068 -6.394 12.514 -14.949 1.00 26.29 C +ATOM 2846 CD1 TYR A1068 -7.155 11.321 -14.956 1.00 27.65 C +ATOM 2847 CD2 TYR A1068 -5.534 12.771 -13.860 1.00 27.90 C +ATOM 2848 CE1 TYR A1068 -7.082 10.425 -13.876 1.00 28.32 C +ATOM 2849 CE2 TYR A1068 -5.456 11.869 -12.781 1.00 27.93 C +ATOM 2850 CZ TYR A1068 -6.241 10.701 -12.783 1.00 32.15 C +ATOM 2851 OH TYR A1068 -6.191 9.841 -11.727 1.00 34.10 O +ATOM 2852 H TYR A1068 -6.349 12.525 -18.451 1.00 25.06 H +ATOM 2853 HA TYR A1068 -8.523 13.010 -16.526 1.00 24.40 H +ATOM 2854 HB3 TYR A1068 -6.603 14.507 -15.535 1.00 25.40 H +ATOM 2855 HB2 TYR A1068 -5.556 13.631 -16.587 1.00 25.40 H +ATOM 2856 HD1 TYR A1068 -7.815 11.075 -15.772 1.00 27.65 H +ATOM 2857 HD2 TYR A1068 -4.943 13.676 -13.839 1.00 27.90 H +ATOM 2858 HE1 TYR A1068 -7.687 9.531 -13.893 1.00 28.32 H +ATOM 2859 HE2 TYR A1068 -4.804 12.083 -11.947 1.00 27.93 H +ATOM 2860 HH TYR A1068 -6.701 9.039 -11.886 1.00 34.10 H +ATOM 2861 N ALA A1069 -9.073 15.367 -16.861 1.00 26.27 N +ATOM 2862 CA ALA A1069 -9.620 16.709 -17.045 1.00 27.33 C +ATOM 2863 C ALA A1069 -8.660 17.812 -16.541 1.00 31.87 C +ATOM 2864 O ALA A1069 -7.783 17.503 -15.733 1.00 30.37 O +ATOM 2865 CB ALA A1069 -10.957 16.764 -16.293 1.00 27.85 C +ATOM 2866 H ALA A1069 -9.458 14.852 -16.078 1.00 26.27 H +ATOM 2867 HA ALA A1069 -9.792 16.825 -18.112 1.00 27.33 H +ATOM 2868 HB1 ALA A1069 -11.430 17.741 -16.370 1.00 27.85 H +ATOM 2869 HB2 ALA A1069 -11.663 16.034 -16.681 1.00 27.85 H +ATOM 2870 HB3 ALA A1069 -10.814 16.540 -15.236 1.00 27.85 H +ATOM 2871 N PRO A1070 -8.838 19.079 -16.995 1.00 28.98 N +ATOM 2872 CA PRO A1070 -7.907 20.184 -16.674 1.00 30.25 C +ATOM 2873 C PRO A1070 -7.698 20.512 -15.183 1.00 34.14 C +ATOM 2874 O PRO A1070 -6.575 20.850 -14.818 1.00 33.30 O +ATOM 2875 CB PRO A1070 -8.462 21.393 -17.448 1.00 33.24 C +ATOM 2876 CG PRO A1070 -9.273 20.784 -18.577 1.00 37.12 C +ATOM 2877 CD PRO A1070 -9.861 19.535 -17.939 1.00 31.16 C +ATOM 2878 HA PRO A1070 -6.942 19.910 -17.105 1.00 30.25 H +ATOM 2879 HB3 PRO A1070 -7.676 22.052 -17.818 1.00 33.24 H +ATOM 2880 HB2 PRO A1070 -9.120 21.992 -16.817 1.00 33.24 H +ATOM 2881 HG3 PRO A1070 -8.600 20.493 -19.383 1.00 37.12 H +ATOM 2882 HG2 PRO A1070 -10.024 21.457 -18.989 1.00 37.12 H +ATOM 2883 HD2 PRO A1070 -10.770 19.781 -17.388 1.00 31.16 H +ATOM 2884 HD3 PRO A1070 -10.114 18.816 -18.713 1.00 31.16 H +ATOM 2885 N GLU A1071 -8.746 20.388 -14.347 1.00 30.48 N +ATOM 2886 CA GLU A1071 -8.678 20.628 -12.899 1.00 31.43 C +ATOM 2887 C GLU A1071 -8.020 19.474 -12.112 1.00 36.54 C +ATOM 2888 O GLU A1071 -7.615 19.701 -10.974 1.00 37.63 O +ATOM 2889 CB GLU A1071 -10.071 21.014 -12.340 1.00 32.56 C +ATOM 2890 CG GLU A1071 -11.119 19.889 -12.156 1.00 35.76 C +ATOM 2891 CD GLU A1071 -11.657 19.230 -13.433 1.00 37.74 C +ATOM 2892 OE1 GLU A1071 -11.781 19.913 -14.474 1.00 31.58 O +ATOM 2893 OE2 GLU A1071 -11.970 18.026 -13.339 1.00 25.56 O1- +ATOM 2894 H GLU A1071 -9.652 20.116 -14.708 1.00 30.48 H +ATOM 2895 HA GLU A1071 -8.038 21.501 -12.750 1.00 31.43 H +ATOM 2896 HB3 GLU A1071 -10.494 21.816 -12.943 1.00 32.56 H +ATOM 2897 HB2 GLU A1071 -9.918 21.472 -11.362 1.00 32.56 H +ATOM 2898 HG3 GLU A1071 -11.984 20.314 -11.646 1.00 35.76 H +ATOM 2899 HG2 GLU A1071 -10.731 19.126 -11.478 1.00 35.76 H +ATOM 2900 N CYS A1072 -7.889 18.283 -12.721 1.00 32.49 N +ATOM 2901 CA CYS A1072 -7.131 17.154 -12.168 1.00 32.58 C +ATOM 2902 C CYS A1072 -5.623 17.317 -12.425 1.00 37.39 C +ATOM 2903 O CYS A1072 -4.824 16.850 -11.615 1.00 38.08 O +ATOM 2904 CB CYS A1072 -7.584 15.806 -12.755 1.00 31.25 C +ATOM 2905 SG CYS A1072 -9.349 15.552 -12.465 1.00 34.42 S +ATOM 2906 H CYS A1072 -8.262 18.155 -13.652 1.00 32.49 H +ATOM 2907 HA CYS A1072 -7.284 17.120 -11.088 1.00 32.58 H +ATOM 2908 HB3 CYS A1072 -7.035 14.979 -12.302 1.00 31.25 H +ATOM 2909 HB2 CYS A1072 -7.403 15.762 -13.828 1.00 31.25 H +ATOM 2910 HG CYS A1072 -9.288 15.632 -11.133 1.00 34.42 H +ATOM 2911 N LEU A1073 -5.271 17.969 -13.546 1.00 33.94 N +ATOM 2912 CA LEU A1073 -3.897 18.226 -13.974 1.00 35.43 C +ATOM 2913 C LEU A1073 -3.299 19.481 -13.312 1.00 43.48 C +ATOM 2914 O LEU A1073 -2.091 19.511 -13.081 1.00 44.33 O +ATOM 2915 CB LEU A1073 -3.876 18.408 -15.508 1.00 35.06 C +ATOM 2916 CG LEU A1073 -4.351 17.195 -16.340 1.00 37.87 C +ATOM 2917 CD1 LEU A1073 -4.507 17.583 -17.823 1.00 38.52 C +ATOM 2918 CD2 LEU A1073 -3.457 15.955 -16.159 1.00 39.19 C +ATOM 2919 H LEU A1073 -5.994 18.308 -14.164 1.00 33.94 H +ATOM 2920 HA LEU A1073 -3.270 17.375 -13.702 1.00 35.43 H +ATOM 2921 HB3 LEU A1073 -2.863 18.662 -15.825 1.00 35.06 H +ATOM 2922 HB2 LEU A1073 -4.491 19.273 -15.761 1.00 35.06 H +ATOM 2923 HG LEU A1073 -5.344 16.921 -15.992 1.00 37.87 H +ATOM 2924 HD11 LEU A1073 -5.315 17.019 -18.290 1.00 38.52 H +ATOM 2925 HD12 LEU A1073 -4.739 18.641 -17.949 1.00 38.52 H +ATOM 2926 HD13 LEU A1073 -3.595 17.393 -18.385 1.00 38.52 H +ATOM 2927 HD21 LEU A1073 -3.171 15.527 -17.118 1.00 39.19 H +ATOM 2928 HD22 LEU A1073 -2.540 16.176 -15.615 1.00 39.19 H +ATOM 2929 HD23 LEU A1073 -3.979 15.177 -15.603 1.00 39.19 H +ATOM 2930 N LYS A1074 -4.143 20.500 -13.067 1.00 42.49 N +ATOM 2931 CA LYS A1074 -3.734 21.840 -12.645 1.00 45.58 C +ATOM 2932 C LYS A1074 -3.938 22.043 -11.136 1.00 51.72 C +ATOM 2933 O LYS A1074 -2.977 22.369 -10.442 1.00 52.85 O +ATOM 2934 CB LYS A1074 -4.520 22.874 -13.483 1.00 49.18 C +ATOM 2935 CG LYS A1074 -4.061 24.333 -13.297 1.00 71.38 C +ATOM 2936 CD LYS A1074 -4.733 25.352 -14.242 1.00 85.44 C +ATOM 2937 CE LYS A1074 -6.194 25.715 -13.898 1.00 97.19 C +ATOM 2938 NZ LYS A1074 -7.178 24.738 -14.403 1.00104.18 N1+ +ATOM 2939 H LYS A1074 -5.117 20.395 -13.315 1.00 42.49 H +ATOM 2940 HA LYS A1074 -2.673 21.983 -12.854 1.00 45.58 H +ATOM 2941 HB3 LYS A1074 -5.582 22.784 -13.261 1.00 49.18 H +ATOM 2942 HB2 LYS A1074 -4.408 22.616 -14.535 1.00 49.18 H +ATOM 2943 HG3 LYS A1074 -2.984 24.376 -13.459 1.00 71.38 H +ATOM 2944 HG2 LYS A1074 -4.217 24.648 -12.264 1.00 71.38 H +ATOM 2945 HD3 LYS A1074 -4.666 24.998 -15.272 1.00 85.44 H +ATOM 2946 HD2 LYS A1074 -4.142 26.268 -14.221 1.00 85.44 H +ATOM 2947 HE3 LYS A1074 -6.441 26.675 -14.352 1.00 97.19 H +ATOM 2948 HE2 LYS A1074 -6.315 25.838 -12.821 1.00 97.19 H +ATOM 2949 HZ1 LYS A1074 -7.139 24.709 -15.415 1.00104.18 H +ATOM 2950 HZ2 LYS A1074 -6.978 23.821 -14.032 1.00104.18 H +ATOM 2951 HZ3 LYS A1074 -8.108 25.021 -14.127 1.00104.18 H +ATOM 2952 N GLU A1075 -5.185 21.864 -10.666 1.00 48.00 N +ATOM 2953 CA GLU A1075 -5.589 22.078 -9.273 1.00 49.76 C +ATOM 2954 C GLU A1075 -5.474 20.825 -8.391 1.00 53.28 C +ATOM 2955 O GLU A1075 -5.567 20.956 -7.170 1.00 53.10 O +ATOM 2956 CB GLU A1075 -7.031 22.640 -9.249 1.00 51.48 C +ATOM 2957 CG GLU A1075 -7.126 24.123 -9.673 1.00 66.34 C +ATOM 2958 CD GLU A1075 -6.548 25.138 -8.670 1.00 98.88 C +ATOM 2959 OE1 GLU A1075 -6.399 24.796 -7.474 1.00 95.63 O +ATOM 2960 OE2 GLU A1075 -6.275 26.271 -9.122 1.00 98.68 O1- +ATOM 2961 H GLU A1075 -5.919 21.581 -11.298 1.00 48.00 H +ATOM 2962 HA GLU A1075 -4.922 22.813 -8.820 1.00 49.76 H +ATOM 2963 HB3 GLU A1075 -7.497 22.494 -8.274 1.00 51.48 H +ATOM 2964 HB2 GLU A1075 -7.651 22.063 -9.934 1.00 51.48 H +ATOM 2965 HG3 GLU A1075 -8.176 24.377 -9.823 1.00 66.34 H +ATOM 2966 HG2 GLU A1075 -6.645 24.256 -10.644 1.00 66.34 H +ATOM 2967 N TYR A1076 -5.286 19.648 -9.015 1.00 50.13 N +ATOM 2968 CA TYR A1076 -5.192 18.331 -8.379 1.00 50.19 C +ATOM 2969 C TYR A1076 -6.454 17.958 -7.578 1.00 52.11 C +ATOM 2970 O TYR A1076 -6.336 17.368 -6.508 1.00 53.52 O +ATOM 2971 CB TYR A1076 -3.883 18.203 -7.559 1.00 54.13 C +ATOM 2972 CG TYR A1076 -2.622 18.455 -8.365 1.00 57.78 C +ATOM 2973 CD1 TYR A1076 -1.916 19.668 -8.221 1.00 62.12 C +ATOM 2974 CD2 TYR A1076 -2.165 17.484 -9.279 1.00 57.80 C +ATOM 2975 CE1 TYR A1076 -0.763 19.910 -8.991 1.00 64.82 C +ATOM 2976 CE2 TYR A1076 -1.013 17.727 -10.051 1.00 59.85 C +ATOM 2977 CZ TYR A1076 -0.313 18.941 -9.909 1.00 71.28 C +ATOM 2978 OH TYR A1076 0.803 19.180 -10.657 1.00 75.29 O +ATOM 2979 H TYR A1076 -5.216 19.646 -10.023 1.00 50.13 H +ATOM 2980 HA TYR A1076 -5.143 17.606 -9.189 1.00 50.19 H +ATOM 2981 HB3 TYR A1076 -3.802 17.200 -7.142 1.00 54.13 H +ATOM 2982 HB2 TYR A1076 -3.899 18.878 -6.703 1.00 54.13 H +ATOM 2983 HD1 TYR A1076 -2.263 20.422 -7.529 1.00 62.12 H +ATOM 2984 HD2 TYR A1076 -2.703 16.555 -9.399 1.00 57.80 H +ATOM 2985 HE1 TYR A1076 -0.228 20.842 -8.881 1.00 64.82 H +ATOM 2986 HE2 TYR A1076 -0.674 16.981 -10.755 1.00 59.85 H +ATOM 2987 HH TYR A1076 1.023 18.456 -11.247 1.00 75.29 H +ATOM 2988 N LYS A1077 -7.633 18.303 -8.120 1.00 44.81 N +ATOM 2989 CA LYS A1077 -8.943 17.969 -7.564 1.00 43.60 C +ATOM 2990 C LYS A1077 -9.653 17.022 -8.533 1.00 41.76 C +ATOM 2991 O LYS A1077 -9.719 17.323 -9.725 1.00 38.21 O +ATOM 2992 CB LYS A1077 -9.781 19.250 -7.394 1.00 46.62 C +ATOM 2993 CG LYS A1077 -9.229 20.227 -6.348 1.00 58.33 C +ATOM 2994 CD LYS A1077 -10.183 21.415 -6.132 1.00 67.59 C +ATOM 2995 CE LYS A1077 -9.691 22.437 -5.095 1.00 79.50 C +ATOM 2996 NZ LYS A1077 -8.544 23.223 -5.586 1.00 87.69 N1+ +ATOM 2997 H LYS A1077 -7.646 18.785 -9.009 1.00 44.81 H +ATOM 2998 HA LYS A1077 -8.847 17.481 -6.593 1.00 43.60 H +ATOM 2999 HB3 LYS A1077 -10.792 18.968 -7.093 1.00 46.62 H +ATOM 3000 HB2 LYS A1077 -9.877 19.763 -8.352 1.00 46.62 H +ATOM 3001 HG3 LYS A1077 -8.251 20.586 -6.668 1.00 58.33 H +ATOM 3002 HG2 LYS A1077 -9.071 19.704 -5.404 1.00 58.33 H +ATOM 3003 HD3 LYS A1077 -11.153 21.034 -5.808 1.00 67.59 H +ATOM 3004 HD2 LYS A1077 -10.373 21.911 -7.085 1.00 67.59 H +ATOM 3005 HE3 LYS A1077 -9.419 21.937 -4.165 1.00 79.50 H +ATOM 3006 HE2 LYS A1077 -10.497 23.132 -4.858 1.00 79.50 H +ATOM 3007 HZ1 LYS A1077 -8.800 23.716 -6.430 1.00 87.69 H +ATOM 3008 HZ2 LYS A1077 -8.261 23.896 -4.890 1.00 87.69 H +ATOM 3009 HZ3 LYS A1077 -7.768 22.610 -5.793 1.00 87.69 H +ATOM 3010 N PHE A1078 -10.189 15.916 -7.998 1.00 36.93 N +ATOM 3011 CA PHE A1078 -10.906 14.908 -8.767 1.00 34.49 C +ATOM 3012 C PHE A1078 -12.348 14.856 -8.243 1.00 39.60 C +ATOM 3013 O PHE A1078 -12.591 14.358 -7.144 1.00 40.48 O +ATOM 3014 CB PHE A1078 -10.169 13.558 -8.637 1.00 35.26 C +ATOM 3015 CG PHE A1078 -10.493 12.597 -9.762 1.00 34.98 C +ATOM 3016 CD1 PHE A1078 -9.608 12.458 -10.852 1.00 36.30 C +ATOM 3017 CD2 PHE A1078 -11.754 11.971 -9.820 1.00 35.94 C +ATOM 3018 CE1 PHE A1078 -9.975 11.695 -11.950 1.00 35.94 C +ATOM 3019 CE2 PHE A1078 -12.099 11.211 -10.923 1.00 37.30 C +ATOM 3020 CZ PHE A1078 -11.220 11.082 -11.990 1.00 34.53 C +ATOM 3021 H PHE A1078 -10.087 15.731 -7.008 1.00 36.93 H +ATOM 3022 HA PHE A1078 -10.925 15.177 -9.825 1.00 34.49 H +ATOM 3023 HB3 PHE A1078 -10.387 13.080 -7.681 1.00 35.26 H +ATOM 3024 HB2 PHE A1078 -9.093 13.726 -8.646 1.00 35.26 H +ATOM 3025 HD1 PHE A1078 -8.650 12.958 -10.847 1.00 36.30 H +ATOM 3026 HD2 PHE A1078 -12.469 12.100 -9.023 1.00 35.94 H +ATOM 3027 HE1 PHE A1078 -9.301 11.595 -12.787 1.00 35.94 H +ATOM 3028 HE2 PHE A1078 -13.074 10.756 -10.953 1.00 37.30 H +ATOM 3029 HZ PHE A1078 -11.506 10.510 -12.860 1.00 34.53 H +ATOM 3030 N TYR A1079 -13.265 15.380 -9.067 1.00 35.49 N +ATOM 3031 CA TYR A1079 -14.712 15.425 -8.861 1.00 35.71 C +ATOM 3032 C TYR A1079 -15.384 14.140 -9.384 1.00 36.13 C +ATOM 3033 O TYR A1079 -14.722 13.297 -9.988 1.00 33.76 O +ATOM 3034 CB TYR A1079 -15.265 16.668 -9.605 1.00 37.14 C +ATOM 3035 CG TYR A1079 -14.767 18.014 -9.097 1.00 41.82 C +ATOM 3036 CD1 TYR A1079 -15.588 18.802 -8.262 1.00 45.55 C +ATOM 3037 CD2 TYR A1079 -13.486 18.488 -9.457 1.00 42.95 C +ATOM 3038 CE1 TYR A1079 -15.123 20.038 -7.770 1.00 48.19 C +ATOM 3039 CE2 TYR A1079 -13.019 19.719 -8.957 1.00 44.97 C +ATOM 3040 CZ TYR A1079 -13.833 20.491 -8.107 1.00 54.63 C +ATOM 3041 OH TYR A1079 -13.371 21.675 -7.611 1.00 58.40 O +ATOM 3042 H TYR A1079 -12.957 15.727 -9.967 1.00 35.49 H +ATOM 3043 HA TYR A1079 -14.920 15.514 -7.797 1.00 35.71 H +ATOM 3044 HB3 TYR A1079 -16.354 16.683 -9.545 1.00 37.14 H +ATOM 3045 HB2 TYR A1079 -15.035 16.600 -10.670 1.00 37.14 H +ATOM 3046 HD1 TYR A1079 -16.573 18.456 -7.983 1.00 45.55 H +ATOM 3047 HD2 TYR A1079 -12.851 17.907 -10.110 1.00 42.95 H +ATOM 3048 HE1 TYR A1079 -15.755 20.630 -7.125 1.00 48.19 H +ATOM 3049 HE2 TYR A1079 -12.034 20.069 -9.227 1.00 44.97 H +ATOM 3050 HH TYR A1079 -14.013 22.122 -7.054 1.00 58.40 H +ATOM 3051 N TYR A1080 -16.711 14.029 -9.206 1.00 32.40 N +ATOM 3052 CA TYR A1080 -17.529 13.044 -9.929 1.00 30.87 C +ATOM 3053 C TYR A1080 -17.574 13.332 -11.443 1.00 32.51 C +ATOM 3054 O TYR A1080 -17.491 12.397 -12.236 1.00 30.72 O +ATOM 3055 CB TYR A1080 -18.952 13.003 -9.343 1.00 32.98 C +ATOM 3056 CG TYR A1080 -19.039 12.486 -7.919 1.00 35.85 C +ATOM 3057 CD1 TYR A1080 -18.706 11.144 -7.634 1.00 37.45 C +ATOM 3058 CD2 TYR A1080 -19.471 13.335 -6.879 1.00 38.07 C +ATOM 3059 CE1 TYR A1080 -18.825 10.648 -6.322 1.00 40.49 C +ATOM 3060 CE2 TYR A1080 -19.588 12.839 -5.567 1.00 40.41 C +ATOM 3061 CZ TYR A1080 -19.274 11.494 -5.291 1.00 44.30 C +ATOM 3062 OH TYR A1080 -19.405 11.013 -4.024 1.00 44.69 O +ATOM 3063 H TYR A1080 -17.210 14.719 -8.662 1.00 32.40 H +ATOM 3064 HA TYR A1080 -17.073 12.061 -9.798 1.00 30.87 H +ATOM 3065 HB3 TYR A1080 -19.580 12.352 -9.953 1.00 32.98 H +ATOM 3066 HB2 TYR A1080 -19.408 13.992 -9.401 1.00 32.98 H +ATOM 3067 HD1 TYR A1080 -18.365 10.488 -8.420 1.00 37.45 H +ATOM 3068 HD2 TYR A1080 -19.724 14.365 -7.083 1.00 38.07 H +ATOM 3069 HE1 TYR A1080 -18.579 9.617 -6.113 1.00 40.49 H +ATOM 3070 HE2 TYR A1080 -19.926 13.490 -4.774 1.00 40.41 H +ATOM 3071 HH TYR A1080 -19.110 10.104 -3.937 1.00 44.69 H +ATOM 3072 N ALA A1081 -17.619 14.623 -11.815 1.00 29.56 N +ATOM 3073 CA ALA A1081 -17.528 15.096 -13.196 1.00 27.95 C +ATOM 3074 C ALA A1081 -16.188 14.774 -13.886 1.00 27.99 C +ATOM 3075 O ALA A1081 -16.144 14.763 -15.112 1.00 26.14 O +ATOM 3076 CB ALA A1081 -17.792 16.608 -13.213 1.00 28.95 C +ATOM 3077 H ALA A1081 -17.680 15.338 -11.106 1.00 29.56 H +ATOM 3078 HA ALA A1081 -18.318 14.606 -13.768 1.00 27.95 H +ATOM 3079 HB1 ALA A1081 -17.810 16.997 -14.232 1.00 28.95 H +ATOM 3080 HB2 ALA A1081 -18.757 16.841 -12.763 1.00 28.95 H +ATOM 3081 HB3 ALA A1081 -17.029 17.156 -12.659 1.00 28.95 H +ATOM 3082 N SER A1082 -15.118 14.521 -13.114 1.00 25.39 N +ATOM 3083 CA SER A1082 -13.793 14.175 -13.634 1.00 24.95 C +ATOM 3084 C SER A1082 -13.761 12.774 -14.278 1.00 27.35 C +ATOM 3085 O SER A1082 -13.076 12.600 -15.285 1.00 26.99 O +ATOM 3086 CB SER A1082 -12.771 14.284 -12.496 1.00 28.68 C +ATOM 3087 OG SER A1082 -12.742 15.589 -11.958 1.00 33.92 O +ATOM 3088 H SER A1082 -15.206 14.540 -12.108 1.00 25.39 H +ATOM 3089 HA SER A1082 -13.522 14.898 -14.406 1.00 24.95 H +ATOM 3090 HB3 SER A1082 -11.774 14.031 -12.844 1.00 28.68 H +ATOM 3091 HB2 SER A1082 -13.004 13.589 -11.699 1.00 28.68 H +ATOM 3092 HG SER A1082 -12.341 16.193 -12.596 1.00 33.92 H +ATOM 3093 N ASP A1083 -14.547 11.823 -13.740 1.00 23.13 N +ATOM 3094 CA ASP A1083 -14.801 10.516 -14.358 1.00 22.18 C +ATOM 3095 C ASP A1083 -15.621 10.597 -15.657 1.00 25.02 C +ATOM 3096 O ASP A1083 -15.451 9.717 -16.496 1.00 23.63 O +ATOM 3097 CB ASP A1083 -15.485 9.520 -13.393 1.00 24.19 C +ATOM 3098 CG ASP A1083 -14.607 8.951 -12.272 1.00 28.00 C +ATOM 3099 OD1 ASP A1083 -13.441 8.595 -12.548 1.00 27.87 O +ATOM 3100 OD2 ASP A1083 -15.161 8.727 -11.177 1.00 31.18 O1- +ATOM 3101 H ASP A1083 -15.087 12.032 -12.912 1.00 23.13 H +ATOM 3102 HA ASP A1083 -13.830 10.111 -14.648 1.00 22.18 H +ATOM 3103 HB3 ASP A1083 -15.882 8.674 -13.951 1.00 24.19 H +ATOM 3104 HB2 ASP A1083 -16.340 10.019 -12.936 1.00 24.19 H +ATOM 3105 N VAL A1084 -16.472 11.629 -15.824 1.00 23.20 N +ATOM 3106 CA VAL A1084 -17.230 11.864 -17.061 1.00 22.46 C +ATOM 3107 C VAL A1084 -16.304 12.246 -18.235 1.00 25.25 C +ATOM 3108 O VAL A1084 -16.537 11.767 -19.345 1.00 23.49 O +ATOM 3109 CB VAL A1084 -18.326 12.956 -16.899 1.00 25.40 C +ATOM 3110 CG1 VAL A1084 -19.030 13.368 -18.211 1.00 24.52 C +ATOM 3111 CG2 VAL A1084 -19.367 12.540 -15.842 1.00 25.38 C +ATOM 3112 H VAL A1084 -16.573 12.320 -15.095 1.00 23.20 H +ATOM 3113 HA VAL A1084 -17.732 10.931 -17.323 1.00 22.46 H +ATOM 3114 HB VAL A1084 -17.854 13.862 -16.534 1.00 25.40 H +ATOM 3115 HG11 VAL A1084 -19.754 14.158 -18.030 1.00 24.52 H +ATOM 3116 HG12 VAL A1084 -18.343 13.782 -18.947 1.00 24.52 H +ATOM 3117 HG13 VAL A1084 -19.551 12.528 -18.670 1.00 24.52 H +ATOM 3118 HG21 VAL A1084 -20.060 13.354 -15.634 1.00 25.38 H +ATOM 3119 HG22 VAL A1084 -19.950 11.679 -16.173 1.00 25.38 H +ATOM 3120 HG23 VAL A1084 -18.899 12.280 -14.892 1.00 25.38 H +ATOM 3121 N TRP A1085 -15.248 13.038 -17.962 1.00 23.54 N +ATOM 3122 CA TRP A1085 -14.170 13.324 -18.914 1.00 23.20 C +ATOM 3123 C TRP A1085 -13.433 12.047 -19.335 1.00 25.99 C +ATOM 3124 O TRP A1085 -13.230 11.842 -20.531 1.00 26.38 O +ATOM 3125 CB TRP A1085 -13.211 14.394 -18.346 1.00 22.62 C +ATOM 3126 CG TRP A1085 -12.091 14.851 -19.246 1.00 22.84 C +ATOM 3127 CD1 TRP A1085 -11.037 14.099 -19.640 1.00 25.30 C +ATOM 3128 CD2 TRP A1085 -11.897 16.153 -19.882 1.00 22.79 C +ATOM 3129 NE1 TRP A1085 -10.244 14.812 -20.508 1.00 24.54 N +ATOM 3130 CE2 TRP A1085 -10.726 16.086 -20.698 1.00 26.50 C +ATOM 3131 CE3 TRP A1085 -12.581 17.390 -19.855 1.00 24.28 C +ATOM 3132 CZ2 TRP A1085 -10.282 17.172 -21.467 1.00 26.19 C +ATOM 3133 CZ3 TRP A1085 -12.134 18.493 -20.612 1.00 25.94 C +ATOM 3134 CH2 TRP A1085 -10.989 18.385 -21.423 1.00 26.22 C +ATOM 3135 H TRP A1085 -15.123 13.393 -17.024 1.00 23.54 H +ATOM 3136 HA TRP A1085 -14.619 13.725 -19.819 1.00 23.20 H +ATOM 3137 HB3 TRP A1085 -12.760 14.034 -17.421 1.00 22.62 H +ATOM 3138 HB2 TRP A1085 -13.789 15.277 -18.071 1.00 22.62 H +ATOM 3139 HD1 TRP A1085 -10.868 13.079 -19.336 1.00 25.30 H +ATOM 3140 HE1 TRP A1085 -9.406 14.429 -20.924 1.00 24.54 H +ATOM 3141 HE3 TRP A1085 -13.466 17.489 -19.248 1.00 24.28 H +ATOM 3142 HZ2 TRP A1085 -9.401 17.070 -22.079 1.00 26.19 H +ATOM 3143 HZ3 TRP A1085 -12.672 19.427 -20.573 1.00 25.94 H +ATOM 3144 HH2 TRP A1085 -10.652 19.231 -22.001 1.00 26.22 H +ATOM 3145 N SER A1086 -13.079 11.209 -18.347 1.00 23.27 N +ATOM 3146 CA SER A1086 -12.407 9.928 -18.550 1.00 22.29 C +ATOM 3147 C SER A1086 -13.270 8.924 -19.338 1.00 25.76 C +ATOM 3148 O SER A1086 -12.706 8.162 -20.119 1.00 25.35 O +ATOM 3149 CB SER A1086 -11.989 9.349 -17.189 1.00 24.31 C +ATOM 3150 OG SER A1086 -11.166 10.252 -16.476 1.00 27.11 O +ATOM 3151 H SER A1086 -13.267 11.460 -17.386 1.00 23.27 H +ATOM 3152 HA SER A1086 -11.506 10.115 -19.138 1.00 22.29 H +ATOM 3153 HB3 SER A1086 -11.427 8.427 -17.330 1.00 24.31 H +ATOM 3154 HB2 SER A1086 -12.859 9.106 -16.580 1.00 24.31 H +ATOM 3155 HG SER A1086 -10.432 10.513 -17.045 1.00 27.11 H +ATOM 3156 N PHE A1087 -14.608 8.987 -19.178 1.00 22.49 N +ATOM 3157 CA PHE A1087 -15.587 8.284 -20.009 1.00 21.87 C +ATOM 3158 C PHE A1087 -15.611 8.758 -21.470 1.00 26.76 C +ATOM 3159 O PHE A1087 -15.767 7.919 -22.352 1.00 27.22 O +ATOM 3160 CB PHE A1087 -16.997 8.277 -19.363 1.00 24.21 C +ATOM 3161 CG PHE A1087 -18.139 7.909 -20.302 1.00 25.86 C +ATOM 3162 CD1 PHE A1087 -18.283 6.574 -20.739 1.00 28.01 C +ATOM 3163 CD2 PHE A1087 -18.906 8.919 -20.923 1.00 26.70 C +ATOM 3164 CE1 PHE A1087 -19.176 6.268 -21.756 1.00 28.28 C +ATOM 3165 CE2 PHE A1087 -19.800 8.591 -21.933 1.00 28.37 C +ATOM 3166 CZ PHE A1087 -19.926 7.273 -22.354 1.00 26.26 C +ATOM 3167 H PHE A1087 -14.990 9.621 -18.488 1.00 22.49 H +ATOM 3168 HA PHE A1087 -15.269 7.240 -20.041 1.00 21.87 H +ATOM 3169 HB3 PHE A1087 -17.217 9.240 -18.905 1.00 24.21 H +ATOM 3170 HB2 PHE A1087 -17.006 7.553 -18.552 1.00 24.21 H +ATOM 3171 HD1 PHE A1087 -17.667 5.797 -20.315 1.00 28.01 H +ATOM 3172 HD2 PHE A1087 -18.776 9.952 -20.635 1.00 26.70 H +ATOM 3173 HE1 PHE A1087 -19.273 5.248 -22.095 1.00 28.28 H +ATOM 3174 HE2 PHE A1087 -20.382 9.367 -22.408 1.00 28.37 H +ATOM 3175 HZ PHE A1087 -20.610 7.032 -23.154 1.00 26.26 H +ATOM 3176 N GLY A1088 -15.450 10.070 -21.709 1.00 25.20 N +ATOM 3177 CA GLY A1088 -15.385 10.645 -23.053 1.00 24.53 C +ATOM 3178 C GLY A1088 -14.131 10.156 -23.796 1.00 25.56 C +ATOM 3179 O GLY A1088 -14.205 9.891 -24.994 1.00 24.64 O +ATOM 3180 H GLY A1088 -15.345 10.707 -20.930 1.00 25.20 H +ATOM 3181 HA3 GLY A1088 -15.359 11.732 -22.975 1.00 24.53 H +ATOM 3182 HA2 GLY A1088 -16.283 10.384 -23.615 1.00 24.53 H +ATOM 3183 N VAL A1089 -13.001 9.999 -23.080 1.00 22.27 N +ATOM 3184 CA VAL A1089 -11.755 9.447 -23.616 1.00 21.54 C +ATOM 3185 C VAL A1089 -11.816 7.906 -23.762 1.00 25.32 C +ATOM 3186 O VAL A1089 -11.212 7.381 -24.695 1.00 25.91 O +ATOM 3187 CB VAL A1089 -10.513 9.858 -22.769 1.00 24.92 C +ATOM 3188 CG1 VAL A1089 -9.183 9.337 -23.345 1.00 24.42 C +ATOM 3189 CG2 VAL A1089 -10.398 11.388 -22.628 1.00 24.24 C +ATOM 3190 H VAL A1089 -13.002 10.231 -22.095 1.00 22.27 H +ATOM 3191 HA VAL A1089 -11.608 9.856 -24.615 1.00 21.54 H +ATOM 3192 HB VAL A1089 -10.623 9.444 -21.765 1.00 24.92 H +ATOM 3193 HG11 VAL A1089 -8.331 9.673 -22.754 1.00 24.42 H +ATOM 3194 HG12 VAL A1089 -9.137 8.251 -23.366 1.00 24.42 H +ATOM 3195 HG13 VAL A1089 -9.036 9.694 -24.364 1.00 24.42 H +ATOM 3196 HG21 VAL A1089 -9.485 11.676 -22.108 1.00 24.24 H +ATOM 3197 HG22 VAL A1089 -10.385 11.875 -23.603 1.00 24.24 H +ATOM 3198 HG23 VAL A1089 -11.223 11.805 -22.057 1.00 24.24 H +ATOM 3199 N THR A1090 -12.593 7.214 -22.906 1.00 22.27 N +ATOM 3200 CA THR A1090 -12.893 5.783 -23.050 1.00 21.73 C +ATOM 3201 C THR A1090 -13.783 5.509 -24.277 1.00 24.89 C +ATOM 3202 O THR A1090 -13.476 4.596 -25.036 1.00 24.37 O +ATOM 3203 CB THR A1090 -13.613 5.183 -21.810 1.00 26.43 C +ATOM 3204 OG1 THR A1090 -12.827 5.391 -20.661 1.00 23.21 O +ATOM 3205 CG2 THR A1090 -13.896 3.670 -21.886 1.00 26.50 C +ATOM 3206 H THR A1090 -13.057 7.698 -22.150 1.00 22.27 H +ATOM 3207 HA THR A1090 -11.949 5.252 -23.188 1.00 21.73 H +ATOM 3208 HB THR A1090 -14.559 5.696 -21.645 1.00 26.43 H +ATOM 3209 HG1 THR A1090 -12.719 6.338 -20.518 1.00 23.21 H +ATOM 3210 HG21 THR A1090 -14.264 3.296 -20.930 1.00 26.50 H +ATOM 3211 HG22 THR A1090 -14.650 3.431 -22.636 1.00 26.50 H +ATOM 3212 HG23 THR A1090 -12.992 3.112 -22.132 1.00 26.50 H +ATOM 3213 N LEU A1091 -14.829 6.332 -24.467 1.00 21.38 N +ATOM 3214 CA LEU A1091 -15.745 6.320 -25.609 1.00 21.26 C +ATOM 3215 C LEU A1091 -15.020 6.599 -26.937 1.00 25.55 C +ATOM 3216 O LEU A1091 -15.332 5.948 -27.932 1.00 24.92 O +ATOM 3217 CB LEU A1091 -16.892 7.325 -25.339 1.00 21.18 C +ATOM 3218 CG LEU A1091 -18.034 7.349 -26.382 1.00 26.34 C +ATOM 3219 CD1 LEU A1091 -18.730 5.979 -26.497 1.00 27.66 C +ATOM 3220 CD2 LEU A1091 -19.033 8.487 -26.080 1.00 28.91 C +ATOM 3221 H LEU A1091 -15.019 7.045 -23.773 1.00 21.38 H +ATOM 3222 HA LEU A1091 -16.162 5.313 -25.666 1.00 21.26 H +ATOM 3223 HB3 LEU A1091 -16.466 8.326 -25.257 1.00 21.18 H +ATOM 3224 HB2 LEU A1091 -17.330 7.110 -24.363 1.00 21.18 H +ATOM 3225 HG LEU A1091 -17.602 7.577 -27.356 1.00 26.34 H +ATOM 3226 HD11 LEU A1091 -19.813 6.060 -26.590 1.00 27.66 H +ATOM 3227 HD12 LEU A1091 -18.377 5.432 -27.370 1.00 27.66 H +ATOM 3228 HD13 LEU A1091 -18.523 5.355 -25.628 1.00 27.66 H +ATOM 3229 HD21 LEU A1091 -19.140 9.146 -26.942 1.00 28.91 H +ATOM 3230 HD22 LEU A1091 -20.028 8.121 -25.826 1.00 28.91 H +ATOM 3231 HD23 LEU A1091 -18.708 9.107 -25.243 1.00 28.91 H +ATOM 3232 N TYR A1092 -14.024 7.504 -26.907 1.00 23.80 N +ATOM 3233 CA TYR A1092 -13.089 7.753 -28.003 1.00 23.59 C +ATOM 3234 C TYR A1092 -12.306 6.489 -28.397 1.00 28.07 C +ATOM 3235 O TYR A1092 -12.282 6.162 -29.582 1.00 28.26 O +ATOM 3236 CB TYR A1092 -12.168 8.941 -27.648 1.00 24.03 C +ATOM 3237 CG TYR A1092 -11.025 9.192 -28.616 1.00 25.49 C +ATOM 3238 CD1 TYR A1092 -11.287 9.696 -29.905 1.00 27.64 C +ATOM 3239 CD2 TYR A1092 -9.702 8.876 -28.243 1.00 25.28 C +ATOM 3240 CE1 TYR A1092 -10.233 9.864 -30.822 1.00 27.61 C +ATOM 3241 CE2 TYR A1092 -8.647 9.062 -29.155 1.00 25.84 C +ATOM 3242 CZ TYR A1092 -8.915 9.554 -30.448 1.00 31.24 C +ATOM 3243 OH TYR A1092 -7.909 9.719 -31.350 1.00 30.99 O +ATOM 3244 H TYR A1092 -13.848 8.011 -26.050 1.00 23.80 H +ATOM 3245 HA TYR A1092 -13.688 8.047 -28.868 1.00 23.59 H +ATOM 3246 HB3 TYR A1092 -11.730 8.777 -26.669 1.00 24.03 H +ATOM 3247 HB2 TYR A1092 -12.754 9.851 -27.542 1.00 24.03 H +ATOM 3248 HD1 TYR A1092 -12.297 9.924 -30.208 1.00 27.64 H +ATOM 3249 HD2 TYR A1092 -9.495 8.481 -27.260 1.00 25.28 H +ATOM 3250 HE1 TYR A1092 -10.434 10.207 -31.825 1.00 27.61 H +ATOM 3251 HE2 TYR A1092 -7.637 8.820 -28.857 1.00 25.84 H +ATOM 3252 HH TYR A1092 -7.096 9.292 -31.059 1.00 30.99 H +ATOM 3253 N GLU A1093 -11.739 5.775 -27.406 1.00 24.82 N +ATOM 3254 CA GLU A1093 -11.058 4.494 -27.611 1.00 23.87 C +ATOM 3255 C GLU A1093 -11.946 3.400 -28.227 1.00 29.02 C +ATOM 3256 O GLU A1093 -11.450 2.684 -29.091 1.00 29.63 O +ATOM 3257 CB GLU A1093 -10.397 3.986 -26.317 1.00 24.44 C +ATOM 3258 CG GLU A1093 -9.179 4.808 -25.867 1.00 27.04 C +ATOM 3259 CD GLU A1093 -8.561 4.212 -24.600 1.00 39.48 C +ATOM 3260 OE1 GLU A1093 -9.168 4.384 -23.519 1.00 26.77 O +ATOM 3261 OE2 GLU A1093 -7.496 3.567 -24.730 1.00 32.38 O1- +ATOM 3262 H GLU A1093 -11.802 6.100 -26.450 1.00 24.82 H +ATOM 3263 HA GLU A1093 -10.254 4.683 -28.324 1.00 23.87 H +ATOM 3264 HB3 GLU A1093 -10.085 2.949 -26.449 1.00 24.44 H +ATOM 3265 HB2 GLU A1093 -11.128 3.966 -25.513 1.00 24.44 H +ATOM 3266 HG3 GLU A1093 -9.451 5.846 -25.683 1.00 27.04 H +ATOM 3267 HG2 GLU A1093 -8.438 4.829 -26.667 1.00 27.04 H +ATOM 3268 N LEU A1094 -13.229 3.304 -27.826 1.00 26.56 N +ATOM 3269 CA LEU A1094 -14.162 2.314 -28.382 1.00 27.12 C +ATOM 3270 C LEU A1094 -14.446 2.543 -29.878 1.00 29.23 C +ATOM 3271 O LEU A1094 -14.456 1.573 -30.634 1.00 30.58 O +ATOM 3272 CB LEU A1094 -15.493 2.254 -27.592 1.00 27.75 C +ATOM 3273 CG LEU A1094 -15.398 2.011 -26.068 1.00 33.45 C +ATOM 3274 CD1 LEU A1094 -16.771 1.648 -25.465 1.00 34.25 C +ATOM 3275 CD2 LEU A1094 -14.313 1.001 -25.656 1.00 37.20 C +ATOM 3276 H LEU A1094 -13.583 3.919 -27.106 1.00 26.56 H +ATOM 3277 HA LEU A1094 -13.679 1.339 -28.302 1.00 27.12 H +ATOM 3278 HB3 LEU A1094 -16.088 1.450 -28.026 1.00 27.75 H +ATOM 3279 HB2 LEU A1094 -16.069 3.165 -27.760 1.00 27.75 H +ATOM 3280 HG LEU A1094 -15.130 2.961 -25.620 1.00 33.45 H +ATOM 3281 HD11 LEU A1094 -17.030 2.324 -24.649 1.00 34.25 H +ATOM 3282 HD12 LEU A1094 -17.573 1.715 -26.201 1.00 34.25 H +ATOM 3283 HD13 LEU A1094 -16.787 0.634 -25.065 1.00 34.25 H +ATOM 3284 HD21 LEU A1094 -14.453 0.677 -24.626 1.00 37.20 H +ATOM 3285 HD22 LEU A1094 -14.323 0.116 -26.291 1.00 37.20 H +ATOM 3286 HD23 LEU A1094 -13.318 1.445 -25.708 1.00 37.20 H +ATOM 3287 N LEU A1095 -14.634 3.815 -30.277 1.00 26.35 N +ATOM 3288 CA LEU A1095 -14.922 4.222 -31.655 1.00 28.85 C +ATOM 3289 C LEU A1095 -13.691 4.141 -32.587 1.00 32.34 C +ATOM 3290 O LEU A1095 -13.884 3.924 -33.783 1.00 33.48 O +ATOM 3291 CB LEU A1095 -15.551 5.639 -31.667 1.00 29.95 C +ATOM 3292 CG LEU A1095 -17.086 5.741 -31.465 1.00 37.01 C +ATOM 3293 CD1 LEU A1095 -17.894 4.984 -32.537 1.00 41.99 C +ATOM 3294 CD2 LEU A1095 -17.578 5.411 -30.046 1.00 37.43 C +ATOM 3295 H LEU A1095 -14.600 4.558 -29.591 1.00 26.35 H +ATOM 3296 HA LEU A1095 -15.647 3.513 -32.057 1.00 28.85 H +ATOM 3297 HB3 LEU A1095 -15.348 6.103 -32.633 1.00 29.95 H +ATOM 3298 HB2 LEU A1095 -15.044 6.272 -30.937 1.00 29.95 H +ATOM 3299 HG LEU A1095 -17.324 6.795 -31.611 1.00 37.01 H +ATOM 3300 HD11 LEU A1095 -18.607 5.649 -33.025 1.00 41.99 H +ATOM 3301 HD12 LEU A1095 -17.259 4.570 -33.315 1.00 41.99 H +ATOM 3302 HD13 LEU A1095 -18.455 4.148 -32.117 1.00 41.99 H +ATOM 3303 HD21 LEU A1095 -18.592 5.010 -30.043 1.00 37.43 H +ATOM 3304 HD22 LEU A1095 -16.952 4.683 -29.540 1.00 37.43 H +ATOM 3305 HD23 LEU A1095 -17.598 6.316 -29.439 1.00 37.43 H +ATOM 3306 N THR A1096 -12.463 4.270 -32.048 1.00 28.49 N +ATOM 3307 CA THR A1096 -11.211 4.010 -32.781 1.00 28.46 C +ATOM 3308 C THR A1096 -10.827 2.509 -32.803 1.00 34.09 C +ATOM 3309 O THR A1096 -9.838 2.164 -33.450 1.00 34.31 O +ATOM 3310 CB THR A1096 -10.004 4.801 -32.195 1.00 31.93 C +ATOM 3311 OG1 THR A1096 -9.625 4.359 -30.905 1.00 28.23 O +ATOM 3312 CG2 THR A1096 -10.195 6.324 -32.179 1.00 33.74 C +ATOM 3313 H THR A1096 -12.372 4.473 -31.062 1.00 28.49 H +ATOM 3314 HA THR A1096 -11.332 4.328 -33.817 1.00 28.46 H +ATOM 3315 HB THR A1096 -9.137 4.612 -32.829 1.00 31.93 H +ATOM 3316 HG1 THR A1096 -10.293 4.649 -30.278 1.00 28.23 H +ATOM 3317 HG21 THR A1096 -9.347 6.825 -31.713 1.00 33.74 H +ATOM 3318 HG22 THR A1096 -10.293 6.715 -33.189 1.00 33.74 H +ATOM 3319 HG23 THR A1096 -11.087 6.621 -31.639 1.00 33.74 H +ATOM 3320 N HIS A1097 -11.594 1.653 -32.095 1.00 31.69 N +ATOM 3321 CA HIS A1097 -11.361 0.215 -31.891 1.00 31.97 C +ATOM 3322 C HIS A1097 -10.047 -0.093 -31.148 1.00 33.69 C +ATOM 3323 O HIS A1097 -9.450 -1.149 -31.353 1.00 33.12 O +ATOM 3324 CB HIS A1097 -11.530 -0.589 -33.202 1.00 35.14 C +ATOM 3325 CG HIS A1097 -12.916 -0.517 -33.787 1.00 40.55 C +ATOM 3326 ND1 HIS A1097 -13.343 0.536 -34.604 1.00 43.74 N +ATOM 3327 CD2 HIS A1097 -13.957 -1.407 -33.625 1.00 43.94 C +ATOM 3328 CE1 HIS A1097 -14.606 0.250 -34.893 1.00 44.01 C +ATOM 3329 NE2 HIS A1097 -15.020 -0.891 -34.343 1.00 44.57 N +ATOM 3330 H HIS A1097 -12.398 2.025 -31.609 1.00 31.69 H +ATOM 3331 HA HIS A1097 -12.148 -0.111 -31.211 1.00 31.97 H +ATOM 3332 HB3 HIS A1097 -11.315 -1.644 -33.032 1.00 35.14 H +ATOM 3333 HB2 HIS A1097 -10.816 -0.259 -33.956 1.00 35.14 H +ATOM 3334 HD2 HIS A1097 -14.025 -2.330 -33.068 1.00 43.94 H +ATOM 3335 HE1 HIS A1097 -15.232 0.879 -35.509 1.00 44.01 H +ATOM 3336 HE2 HIS A1097 -15.943 -1.300 -34.424 1.00 44.57 H +ATOM 3337 N CYS A1098 -9.635 0.849 -30.284 1.00 28.70 N +ATOM 3338 CA CYS A1098 -8.459 0.818 -29.414 1.00 27.70 C +ATOM 3339 C CYS A1098 -7.134 0.705 -30.195 1.00 30.22 C +ATOM 3340 O CYS A1098 -6.174 0.118 -29.693 1.00 27.75 O +ATOM 3341 CB CYS A1098 -8.584 -0.241 -28.302 1.00 27.86 C +ATOM 3342 SG CYS A1098 -10.045 0.106 -27.282 1.00 31.27 S +ATOM 3343 H CYS A1098 -10.217 1.669 -30.171 1.00 28.70 H +ATOM 3344 HA CYS A1098 -8.425 1.797 -28.932 1.00 27.70 H +ATOM 3345 HB3 CYS A1098 -7.706 -0.221 -27.657 1.00 27.86 H +ATOM 3346 HB2 CYS A1098 -8.662 -1.246 -28.714 1.00 27.86 H +ATOM 3347 HG CYS A1098 -10.024 -1.048 -26.609 1.00 31.27 H +ATOM 3348 N ASP A1099 -7.110 1.288 -31.408 1.00 28.20 N +ATOM 3349 CA ASP A1099 -5.946 1.390 -32.287 1.00 29.09 C +ATOM 3350 C ASP A1099 -4.855 2.230 -31.596 1.00 32.04 C +ATOM 3351 O ASP A1099 -5.133 3.351 -31.171 1.00 29.80 O +ATOM 3352 CB ASP A1099 -6.375 1.947 -33.672 1.00 31.01 C +ATOM 3353 CG ASP A1099 -5.315 2.085 -34.784 1.00 42.86 C +ATOM 3354 OD1 ASP A1099 -4.156 1.646 -34.609 1.00 44.82 O +ATOM 3355 OD2 ASP A1099 -5.707 2.610 -35.848 1.00 55.40 O1- +ATOM 3356 H ASP A1099 -7.951 1.733 -31.748 1.00 28.20 H +ATOM 3357 HA ASP A1099 -5.569 0.376 -32.435 1.00 29.09 H +ATOM 3358 HB3 ASP A1099 -6.858 2.915 -33.531 1.00 31.01 H +ATOM 3359 HB2 ASP A1099 -7.165 1.304 -34.061 1.00 31.01 H +ATOM 3360 N SER A1100 -3.647 1.652 -31.489 1.00 30.26 N +ATOM 3361 CA SER A1100 -2.479 2.243 -30.836 1.00 30.30 C +ATOM 3362 C SER A1100 -1.982 3.548 -31.488 1.00 34.31 C +ATOM 3363 O SER A1100 -1.508 4.423 -30.764 1.00 34.07 O +ATOM 3364 CB SER A1100 -1.374 1.174 -30.714 1.00 35.14 C +ATOM 3365 OG SER A1100 -0.815 0.834 -31.968 1.00 49.21 O +ATOM 3366 H SER A1100 -3.503 0.740 -31.898 1.00 30.26 H +ATOM 3367 HA SER A1100 -2.789 2.491 -29.821 1.00 30.30 H +ATOM 3368 HB3 SER A1100 -1.763 0.273 -30.240 1.00 35.14 H +ATOM 3369 HB2 SER A1100 -0.571 1.541 -30.074 1.00 35.14 H +ATOM 3370 HG SER A1100 -0.132 0.172 -31.833 1.00 49.21 H +ATOM 3371 N SER A1101 -2.147 3.682 -32.817 1.00 31.40 N +ATOM 3372 CA SER A1101 -1.847 4.906 -33.565 1.00 31.93 C +ATOM 3373 C SER A1101 -2.856 6.044 -33.304 1.00 35.91 C +ATOM 3374 O SER A1101 -2.488 7.208 -33.459 1.00 36.89 O +ATOM 3375 CB SER A1101 -1.696 4.569 -35.065 1.00 36.50 C +ATOM 3376 OG SER A1101 -2.933 4.379 -35.727 1.00 42.36 O +ATOM 3377 H SER A1101 -2.551 2.919 -33.345 1.00 31.40 H +ATOM 3378 HA SER A1101 -0.872 5.256 -33.221 1.00 31.93 H +ATOM 3379 HB3 SER A1101 -1.077 3.681 -35.202 1.00 36.50 H +ATOM 3380 HB2 SER A1101 -1.179 5.386 -35.571 1.00 36.50 H +ATOM 3381 HG SER A1101 -3.301 3.523 -35.478 1.00 42.36 H +ATOM 3382 N GLN A1102 -4.087 5.691 -32.898 1.00 29.85 N +ATOM 3383 CA GLN A1102 -5.165 6.622 -32.564 0.61 28.09 C +ATOM 3384 C GLN A1102 -5.327 6.837 -31.047 1.00 29.55 C +ATOM 3385 O GLN A1102 -6.203 7.611 -30.667 1.00 27.73 O +ATOM 3386 CB GLN A1102 -6.487 6.126 -33.188 0.61 29.07 C +ATOM 3387 CG GLN A1102 -6.468 6.068 -34.727 0.61 37.94 C +ATOM 3388 CD GLN A1102 -7.858 5.791 -35.304 0.61 47.98 C +ATOM 3389 OE1 GLN A1102 -8.732 6.654 -35.260 0.61 45.96 O +ATOM 3390 NE2 GLN A1102 -8.071 4.595 -35.854 0.61 43.70 N +ATOM 3391 H GLN A1102 -4.306 4.710 -32.787 1.00 29.85 H +ATOM 3392 HA GLN A1102 -4.955 7.599 -32.993 0.61 28.09 H +ATOM 3393 HB3 GLN A1102 -7.295 6.791 -32.880 0.61 29.07 H +ATOM 3394 HB2 GLN A1102 -6.737 5.143 -32.787 0.61 29.07 H +ATOM 3395 HG3 GLN A1102 -5.758 5.318 -35.076 0.61 37.94 H +ATOM 3396 HG2 GLN A1102 -6.126 7.023 -35.128 0.61 37.94 H +ATOM 3397 HE22 GLN A1102 -8.974 4.369 -36.245 0.61 43.70 H +ATOM 3398 HE21 GLN A1102 -7.328 3.905 -35.887 0.61 43.70 H +ATOM 3399 N SER A1103 -4.518 6.171 -30.202 1.00 26.76 N +ATOM 3400 CA SER A1103 -4.648 6.194 -28.739 1.00 25.27 C +ATOM 3401 C SER A1103 -4.433 7.600 -28.120 1.00 28.60 C +ATOM 3402 O SER A1103 -3.688 8.389 -28.705 1.00 28.62 O +ATOM 3403 CB SER A1103 -3.712 5.128 -28.130 1.00 27.32 C +ATOM 3404 OG SER A1103 -2.350 5.513 -28.131 1.00 35.29 O +ATOM 3405 H SER A1103 -3.813 5.553 -30.579 1.00 26.76 H +ATOM 3406 HA SER A1103 -5.670 5.864 -28.566 1.00 25.27 H +ATOM 3407 HB3 SER A1103 -3.821 4.181 -28.657 1.00 27.32 H +ATOM 3408 HB2 SER A1103 -3.998 4.933 -27.097 1.00 27.32 H +ATOM 3409 HG SER A1103 -1.997 5.423 -29.023 1.00 35.29 H +ATOM 3410 N PRO A1104 -5.061 7.895 -26.952 1.00 25.17 N +ATOM 3411 CA PRO A1104 -4.928 9.211 -26.291 1.00 24.67 C +ATOM 3412 C PRO A1104 -3.499 9.730 -26.009 1.00 26.87 C +ATOM 3413 O PRO A1104 -3.267 10.899 -26.315 1.00 25.99 O +ATOM 3414 CB PRO A1104 -5.798 9.114 -25.024 1.00 26.01 C +ATOM 3415 CG PRO A1104 -6.779 7.993 -25.321 1.00 29.46 C +ATOM 3416 CD PRO A1104 -6.010 7.045 -26.228 1.00 25.85 C +ATOM 3417 HA PRO A1104 -5.406 9.919 -26.966 1.00 24.67 H +ATOM 3418 HB3 PRO A1104 -6.310 10.051 -24.801 1.00 26.01 H +ATOM 3419 HB2 PRO A1104 -5.209 8.866 -24.141 1.00 26.01 H +ATOM 3420 HG3 PRO A1104 -7.626 8.401 -25.874 1.00 29.46 H +ATOM 3421 HG2 PRO A1104 -7.167 7.504 -24.428 1.00 29.46 H +ATOM 3422 HD2 PRO A1104 -5.461 6.308 -25.641 1.00 25.85 H +ATOM 3423 HD3 PRO A1104 -6.715 6.516 -26.867 1.00 25.85 H +ATOM 3424 N PRO A1105 -2.545 8.888 -25.533 1.00 24.58 N +ATOM 3425 CA PRO A1105 -1.135 9.301 -25.392 1.00 24.76 C +ATOM 3426 C PRO A1105 -0.448 9.701 -26.706 1.00 29.78 C +ATOM 3427 O PRO A1105 0.227 10.725 -26.721 1.00 30.24 O +ATOM 3428 CB PRO A1105 -0.441 8.101 -24.723 1.00 25.88 C +ATOM 3429 CG PRO A1105 -1.565 7.346 -24.039 1.00 29.87 C +ATOM 3430 CD PRO A1105 -2.729 7.539 -24.998 1.00 25.57 C +ATOM 3431 HA PRO A1105 -1.112 10.152 -24.711 1.00 24.76 H +ATOM 3432 HB3 PRO A1105 0.337 8.404 -24.023 1.00 25.88 H +ATOM 3433 HB2 PRO A1105 0.022 7.450 -25.467 1.00 25.88 H +ATOM 3434 HG3 PRO A1105 -1.797 7.826 -23.087 1.00 29.87 H +ATOM 3435 HG2 PRO A1105 -1.331 6.300 -23.843 1.00 29.87 H +ATOM 3436 HD2 PRO A1105 -2.664 6.822 -25.815 1.00 25.57 H +ATOM 3437 HD3 PRO A1105 -3.674 7.384 -24.485 1.00 25.57 H +ATOM 3438 N THR A1106 -0.655 8.915 -27.778 1.00 26.99 N +ATOM 3439 CA THR A1106 -0.082 9.159 -29.105 1.00 27.47 C +ATOM 3440 C THR A1106 -0.556 10.486 -29.725 1.00 31.84 C +ATOM 3441 O THR A1106 0.285 11.272 -30.156 1.00 32.09 O +ATOM 3442 CB THR A1106 -0.412 8.001 -30.088 1.00 33.90 C +ATOM 3443 OG1 THR A1106 0.170 6.812 -29.592 1.00 35.61 O +ATOM 3444 CG2 THR A1106 0.078 8.195 -31.536 1.00 32.59 C +ATOM 3445 H THR A1106 -1.227 8.087 -27.693 1.00 26.99 H +ATOM 3446 HA THR A1106 1.002 9.216 -28.987 1.00 27.47 H +ATOM 3447 HB THR A1106 -1.489 7.834 -30.114 1.00 33.90 H +ATOM 3448 HG1 THR A1106 1.120 6.857 -29.724 1.00 35.61 H +ATOM 3449 HG21 THR A1106 -0.041 7.280 -32.115 1.00 32.59 H +ATOM 3450 HG22 THR A1106 -0.487 8.971 -32.053 1.00 32.59 H +ATOM 3451 HG23 THR A1106 1.132 8.471 -31.567 1.00 32.59 H +ATOM 3452 N LYS A1107 -1.878 10.725 -29.722 1.00 27.48 N +ATOM 3453 CA LYS A1107 -2.497 11.898 -30.339 1.00 28.03 C +ATOM 3454 C LYS A1107 -2.258 13.209 -29.570 1.00 32.41 C +ATOM 3455 O LYS A1107 -2.159 14.251 -30.216 1.00 32.90 O +ATOM 3456 CB LYS A1107 -4.000 11.628 -30.554 1.00 29.00 C +ATOM 3457 CG LYS A1107 -4.312 10.420 -31.464 1.00 40.91 C +ATOM 3458 CD LYS A1107 -3.769 10.491 -32.902 1.00 47.46 C +ATOM 3459 CE LYS A1107 -4.438 11.569 -33.767 1.00 56.00 C +ATOM 3460 NZ LYS A1107 -3.872 11.592 -35.127 1.00 65.65 N1+ +ATOM 3461 H LYS A1107 -2.508 10.041 -29.325 1.00 27.48 H +ATOM 3462 HA LYS A1107 -2.032 12.042 -31.315 1.00 28.03 H +ATOM 3463 HB3 LYS A1107 -4.482 12.518 -30.961 1.00 29.00 H +ATOM 3464 HB2 LYS A1107 -4.466 11.454 -29.584 1.00 29.00 H +ATOM 3465 HG3 LYS A1107 -5.390 10.282 -31.503 1.00 40.91 H +ATOM 3466 HG2 LYS A1107 -3.923 9.513 -31.005 1.00 40.91 H +ATOM 3467 HD3 LYS A1107 -3.915 9.522 -33.375 1.00 47.46 H +ATOM 3468 HD2 LYS A1107 -2.688 10.629 -32.885 1.00 47.46 H +ATOM 3469 HE3 LYS A1107 -4.311 12.555 -33.322 1.00 56.00 H +ATOM 3470 HE2 LYS A1107 -5.511 11.382 -33.836 1.00 56.00 H +ATOM 3471 HZ1 LYS A1107 -2.883 11.805 -35.063 1.00 65.65 H +ATOM 3472 HZ2 LYS A1107 -3.989 10.690 -35.564 1.00 65.65 H +ATOM 3473 HZ3 LYS A1107 -4.332 12.302 -35.678 1.00 65.65 H +ATOM 3474 N PHE A1108 -2.126 13.149 -28.232 1.00 27.91 N +ATOM 3475 CA PHE A1108 -1.750 14.306 -27.413 1.00 26.74 C +ATOM 3476 C PHE A1108 -0.247 14.636 -27.462 1.00 30.76 C +ATOM 3477 O PHE A1108 0.088 15.817 -27.413 1.00 31.53 O +ATOM 3478 CB PHE A1108 -2.260 14.152 -25.963 1.00 27.18 C +ATOM 3479 CG PHE A1108 -3.748 14.410 -25.747 1.00 27.38 C +ATOM 3480 CD1 PHE A1108 -4.338 15.620 -26.175 1.00 29.59 C +ATOM 3481 CD2 PHE A1108 -4.535 13.501 -25.006 1.00 28.32 C +ATOM 3482 CE1 PHE A1108 -5.676 15.880 -25.906 1.00 30.31 C +ATOM 3483 CE2 PHE A1108 -5.869 13.780 -24.743 1.00 29.39 C +ATOM 3484 CZ PHE A1108 -6.436 14.965 -25.191 1.00 28.52 C +ATOM 3485 H PHE A1108 -2.238 12.267 -27.750 1.00 27.91 H +ATOM 3486 HA PHE A1108 -2.236 15.184 -27.840 1.00 26.74 H +ATOM 3487 HB3 PHE A1108 -1.723 14.828 -25.296 1.00 27.18 H +ATOM 3488 HB2 PHE A1108 -2.018 13.146 -25.617 1.00 27.18 H +ATOM 3489 HD1 PHE A1108 -3.755 16.359 -26.705 1.00 29.59 H +ATOM 3490 HD2 PHE A1108 -4.109 12.585 -24.631 1.00 28.32 H +ATOM 3491 HE1 PHE A1108 -6.124 16.803 -26.244 1.00 30.31 H +ATOM 3492 HE2 PHE A1108 -6.467 13.076 -24.184 1.00 29.39 H +ATOM 3493 HZ PHE A1108 -7.475 15.177 -24.981 1.00 28.52 H +ATOM 3494 N LEU A1109 0.631 13.624 -27.601 1.00 27.77 N +ATOM 3495 CA LEU A1109 2.081 13.818 -27.752 1.00 28.51 C +ATOM 3496 C LEU A1109 2.498 14.277 -29.163 1.00 34.25 C +ATOM 3497 O LEU A1109 3.593 14.819 -29.298 1.00 34.88 O +ATOM 3498 CB LEU A1109 2.843 12.549 -27.313 1.00 28.11 C +ATOM 3499 CG LEU A1109 2.825 12.312 -25.783 1.00 32.10 C +ATOM 3500 CD1 LEU A1109 3.321 10.894 -25.429 1.00 30.45 C +ATOM 3501 CD2 LEU A1109 3.585 13.410 -25.007 1.00 36.17 C +ATOM 3502 H LEU A1109 0.302 12.667 -27.623 1.00 27.77 H +ATOM 3503 HA LEU A1109 2.379 14.630 -27.088 1.00 28.51 H +ATOM 3504 HB3 LEU A1109 3.884 12.603 -27.637 1.00 28.11 H +ATOM 3505 HB2 LEU A1109 2.420 11.690 -27.837 1.00 28.11 H +ATOM 3506 HG LEU A1109 1.787 12.362 -25.453 1.00 32.10 H +ATOM 3507 HD11 LEU A1109 2.577 10.365 -24.832 1.00 30.45 H +ATOM 3508 HD12 LEU A1109 3.502 10.290 -26.318 1.00 30.45 H +ATOM 3509 HD13 LEU A1109 4.250 10.899 -24.859 1.00 30.45 H +ATOM 3510 HD21 LEU A1109 4.237 13.010 -24.231 1.00 36.17 H +ATOM 3511 HD22 LEU A1109 4.208 14.015 -25.665 1.00 36.17 H +ATOM 3512 HD23 LEU A1109 2.885 14.084 -24.514 1.00 36.17 H +ATOM 3513 N GLU A1110 1.616 14.123 -30.168 1.00 32.96 N +ATOM 3514 CA GLU A1110 1.739 14.772 -31.479 1.00 35.44 C +ATOM 3515 C GLU A1110 1.522 16.296 -31.405 1.00 38.81 C +ATOM 3516 O GLU A1110 2.192 17.025 -32.134 1.00 38.69 O +ATOM 3517 CB GLU A1110 0.750 14.135 -32.476 1.00 36.99 C +ATOM 3518 CG GLU A1110 1.192 12.746 -32.992 1.00 47.30 C +ATOM 3519 CD GLU A1110 0.134 11.978 -33.804 1.00 70.21 C +ATOM 3520 OE1 GLU A1110 -0.946 12.542 -34.093 1.00 64.58 O +ATOM 3521 OE2 GLU A1110 0.425 10.808 -34.133 1.00 65.32 O1- +ATOM 3522 H GLU A1110 0.753 13.625 -29.999 1.00 32.96 H +ATOM 3523 HA GLU A1110 2.753 14.610 -31.851 1.00 35.44 H +ATOM 3524 HB3 GLU A1110 0.592 14.799 -33.328 1.00 36.99 H +ATOM 3525 HB2 GLU A1110 -0.218 14.044 -31.985 1.00 36.99 H +ATOM 3526 HG3 GLU A1110 1.516 12.123 -32.161 1.00 47.30 H +ATOM 3527 HG2 GLU A1110 2.074 12.871 -33.623 1.00 47.30 H +ATOM 3528 N LEU A1111 0.611 16.743 -30.521 1.00 35.92 N +ATOM 3529 CA LEU A1111 0.303 18.157 -30.284 1.00 37.14 C +ATOM 3530 C LEU A1111 1.353 18.842 -29.390 1.00 40.62 C +ATOM 3531 O LEU A1111 1.683 20.001 -29.637 1.00 41.55 O +ATOM 3532 CB LEU A1111 -1.100 18.286 -29.644 1.00 36.92 C +ATOM 3533 CG LEU A1111 -2.273 17.800 -30.526 1.00 41.87 C +ATOM 3534 CD1 LEU A1111 -3.578 17.699 -29.705 1.00 41.05 C +ATOM 3535 CD2 LEU A1111 -2.441 18.655 -31.800 1.00 44.81 C +ATOM 3536 H LEU A1111 0.101 16.078 -29.957 1.00 35.92 H +ATOM 3537 HA LEU A1111 0.303 18.678 -31.243 1.00 37.14 H +ATOM 3538 HB3 LEU A1111 -1.284 19.325 -29.367 1.00 36.92 H +ATOM 3539 HB2 LEU A1111 -1.107 17.730 -28.706 1.00 36.92 H +ATOM 3540 HG LEU A1111 -2.042 16.787 -30.853 1.00 41.87 H +ATOM 3541 HD11 LEU A1111 -3.994 16.692 -29.761 1.00 41.05 H +ATOM 3542 HD12 LEU A1111 -3.415 17.916 -28.649 1.00 41.05 H +ATOM 3543 HD13 LEU A1111 -4.350 18.389 -30.046 1.00 41.05 H +ATOM 3544 HD21 LEU A1111 -3.472 18.962 -31.972 1.00 44.81 H +ATOM 3545 HD22 LEU A1111 -1.844 19.567 -31.762 1.00 44.81 H +ATOM 3546 HD23 LEU A1111 -2.125 18.096 -32.681 1.00 44.81 H +ATOM 3547 N ILE A1112 1.842 18.123 -28.365 1.00 34.80 N +ATOM 3548 CA ILE A1112 2.766 18.631 -27.346 1.00 34.93 C +ATOM 3549 C ILE A1112 4.239 18.587 -27.796 1.00 40.11 C +ATOM 3550 O ILE A1112 4.997 19.487 -27.436 1.00 41.74 O +ATOM 3551 CB ILE A1112 2.615 17.815 -26.022 1.00 36.99 C +ATOM 3552 CG1 ILE A1112 1.228 18.054 -25.388 1.00 35.84 C +ATOM 3553 CG2 ILE A1112 3.708 18.043 -24.954 1.00 37.00 C +ATOM 3554 CD1 ILE A1112 0.808 16.954 -24.405 1.00 35.00 C +ATOM 3555 H ILE A1112 1.498 17.183 -28.219 1.00 34.80 H +ATOM 3556 HA ILE A1112 2.515 19.672 -27.134 1.00 34.93 H +ATOM 3557 HB ILE A1112 2.669 16.761 -26.295 1.00 36.99 H +ATOM 3558 HG13 ILE A1112 0.463 18.116 -26.161 1.00 35.84 H +ATOM 3559 HG12 ILE A1112 1.214 19.021 -24.886 1.00 35.84 H +ATOM 3560 HG21 ILE A1112 3.493 17.501 -24.034 1.00 37.00 H +ATOM 3561 HG22 ILE A1112 4.688 17.703 -25.282 1.00 37.00 H +ATOM 3562 HG23 ILE A1112 3.793 19.097 -24.703 1.00 37.00 H +ATOM 3563 HD11 ILE A1112 -0.276 16.927 -24.307 1.00 35.00 H +ATOM 3564 HD12 ILE A1112 1.129 15.966 -24.736 1.00 35.00 H +ATOM 3565 HD13 ILE A1112 1.229 17.129 -23.417 1.00 35.00 H +ATOM 3566 N GLY A1113 4.617 17.533 -28.538 1.00 36.74 N +ATOM 3567 CA GLY A1113 6.008 17.156 -28.789 1.00 38.59 C +ATOM 3568 C GLY A1113 6.471 16.166 -27.705 1.00 41.94 C +ATOM 3569 O GLY A1113 5.731 15.850 -26.773 1.00 39.30 O +ATOM 3570 H GLY A1113 3.920 16.853 -28.811 1.00 36.74 H +ATOM 3571 HA3 GLY A1113 6.666 18.027 -28.805 1.00 38.59 H +ATOM 3572 HA2 GLY A1113 6.071 16.679 -29.767 1.00 38.59 H +ATOM 3573 N ILE A1114 7.709 15.666 -27.843 1.00 41.30 N +ATOM 3574 CA ILE A1114 8.312 14.672 -26.942 1.00 41.02 C +ATOM 3575 C ILE A1114 9.614 15.169 -26.271 1.00 47.14 C +ATOM 3576 O ILE A1114 10.237 14.399 -25.539 1.00 48.03 O +ATOM 3577 CB ILE A1114 8.584 13.328 -27.683 1.00 43.24 C +ATOM 3578 CG1 ILE A1114 9.561 13.449 -28.880 1.00 44.89 C +ATOM 3579 CG2 ILE A1114 7.262 12.648 -28.090 1.00 42.60 C +ATOM 3580 CD1 ILE A1114 10.065 12.096 -29.404 1.00 50.07 C +ATOM 3581 H ILE A1114 8.272 15.944 -28.634 1.00 41.30 H +ATOM 3582 HA ILE A1114 7.638 14.455 -26.112 1.00 41.02 H +ATOM 3583 HB ILE A1114 9.048 12.650 -26.965 1.00 43.24 H +ATOM 3584 HG13 ILE A1114 10.432 14.045 -28.610 1.00 44.89 H +ATOM 3585 HG12 ILE A1114 9.076 13.988 -29.694 1.00 44.89 H +ATOM 3586 HG21 ILE A1114 7.430 11.643 -28.479 1.00 42.60 H +ATOM 3587 HG22 ILE A1114 6.590 12.552 -27.236 1.00 42.60 H +ATOM 3588 HG23 ILE A1114 6.736 13.215 -28.859 1.00 42.60 H +ATOM 3589 HD11 ILE A1114 10.959 12.228 -30.015 1.00 50.07 H +ATOM 3590 HD12 ILE A1114 10.321 11.421 -28.587 1.00 50.07 H +ATOM 3591 HD13 ILE A1114 9.313 11.607 -30.023 1.00 50.07 H +ATOM 3592 N ALA A1115 9.989 16.439 -26.500 1.00 42.26 N +ATOM 3593 CA ALA A1115 11.195 17.068 -25.962 1.00 43.31 C +ATOM 3594 C ALA A1115 10.831 18.402 -25.292 1.00 48.36 C +ATOM 3595 O ALA A1115 11.298 19.457 -25.721 1.00 49.43 O +ATOM 3596 CB ALA A1115 12.224 17.216 -27.097 1.00 45.24 C +ATOM 3597 H ALA A1115 9.413 17.027 -27.087 1.00 42.26 H +ATOM 3598 HA ALA A1115 11.641 16.446 -25.184 1.00 43.31 H +ATOM 3599 HB1 ALA A1115 13.146 17.676 -26.740 1.00 45.24 H +ATOM 3600 HB2 ALA A1115 12.487 16.242 -27.512 1.00 45.24 H +ATOM 3601 HB3 ALA A1115 11.838 17.828 -27.913 1.00 45.24 H +ATOM 3602 N GLN A1116 9.982 18.318 -24.254 1.00 44.35 N +ATOM 3603 CA GLN A1116 9.446 19.464 -23.510 1.00 44.30 C +ATOM 3604 C GLN A1116 9.922 19.492 -22.044 1.00 49.79 C +ATOM 3605 O GLN A1116 9.462 20.350 -21.290 1.00 49.85 O +ATOM 3606 CB GLN A1116 7.900 19.439 -23.588 1.00 44.27 C +ATOM 3607 CG GLN A1116 7.303 19.433 -25.014 1.00 53.29 C +ATOM 3608 CD GLN A1116 7.840 20.521 -25.949 1.00 72.09 C +ATOM 3609 OE1 GLN A1116 8.267 20.225 -27.063 1.00 65.48 O +ATOM 3610 NE2 GLN A1116 7.826 21.781 -25.511 1.00 65.05 N +ATOM 3611 H GLN A1116 9.653 17.409 -23.956 1.00 44.35 H +ATOM 3612 HA GLN A1116 9.805 20.398 -23.943 1.00 44.30 H +ATOM 3613 HB3 GLN A1116 7.497 20.301 -23.054 1.00 44.27 H +ATOM 3614 HB2 GLN A1116 7.522 18.568 -23.052 1.00 44.27 H +ATOM 3615 HG3 GLN A1116 6.221 19.530 -24.953 1.00 53.29 H +ATOM 3616 HG2 GLN A1116 7.485 18.463 -25.480 1.00 53.29 H +ATOM 3617 HE22 GLN A1116 8.175 22.521 -26.103 1.00 65.05 H +ATOM 3618 HE21 GLN A1116 7.469 22.004 -24.594 1.00 65.05 H +ATOM 3619 N GLY A1117 10.831 18.577 -21.659 1.00 46.41 N +ATOM 3620 CA GLY A1117 11.361 18.464 -20.301 1.00 44.66 C +ATOM 3621 C GLY A1117 10.271 17.937 -19.360 1.00 42.63 C +ATOM 3622 O GLY A1117 9.603 16.949 -19.668 1.00 37.23 O +ATOM 3623 H GLY A1117 11.162 17.905 -22.336 1.00 46.41 H +ATOM 3624 HA3 GLY A1117 11.740 19.430 -19.963 1.00 44.66 H +ATOM 3625 HA2 GLY A1117 12.199 17.767 -20.302 1.00 44.66 H +ATOM 3626 N GLN A1118 10.110 18.612 -18.211 1.00 39.82 N +ATOM 3627 CA GLN A1118 9.091 18.337 -17.193 1.00 38.37 C +ATOM 3628 C GLN A1118 7.692 18.895 -17.536 1.00 40.30 C +ATOM 3629 O GLN A1118 6.770 18.682 -16.750 1.00 41.07 O +ATOM 3630 CB GLN A1118 9.576 18.911 -15.842 1.00 41.27 C +ATOM 3631 CG GLN A1118 10.829 18.211 -15.282 1.00 52.25 C +ATOM 3632 CD GLN A1118 11.327 18.881 -14.000 1.00 66.80 C +ATOM 3633 OE1 GLN A1118 11.668 20.062 -14.007 1.00 64.29 O +ATOM 3634 NE2 GLN A1118 11.392 18.129 -12.900 1.00 50.92 N +ATOM 3635 H GLN A1118 10.696 19.418 -18.030 1.00 39.82 H +ATOM 3636 HA GLN A1118 8.987 17.257 -17.084 1.00 38.37 H +ATOM 3637 HB3 GLN A1118 8.783 18.826 -15.097 1.00 41.27 H +ATOM 3638 HB2 GLN A1118 9.761 19.980 -15.954 1.00 41.27 H +ATOM 3639 HG3 GLN A1118 11.642 18.246 -16.008 1.00 52.25 H +ATOM 3640 HG2 GLN A1118 10.618 17.156 -15.100 1.00 52.25 H +ATOM 3641 HE22 GLN A1118 11.726 18.530 -12.036 1.00 50.92 H +ATOM 3642 HE21 GLN A1118 11.110 17.160 -12.920 1.00 50.92 H +ATOM 3643 N MET A1119 7.551 19.616 -18.663 1.00 34.93 N +ATOM 3644 CA MET A1119 6.360 20.395 -19.015 1.00 34.58 C +ATOM 3645 C MET A1119 5.308 19.638 -19.851 1.00 34.58 C +ATOM 3646 O MET A1119 4.460 20.305 -20.440 1.00 34.71 O +ATOM 3647 CB MET A1119 6.782 21.709 -19.716 1.00 38.63 C +ATOM 3648 CG MET A1119 7.814 22.543 -18.945 1.00 44.95 C +ATOM 3649 SD MET A1119 8.155 24.143 -19.723 1.00 52.97 S +ATOM 3650 CE MET A1119 9.327 24.815 -18.517 1.00 51.70 C +ATOM 3651 H MET A1119 8.347 19.731 -19.276 1.00 34.93 H +ATOM 3652 HA MET A1119 5.856 20.686 -18.093 1.00 34.58 H +ATOM 3653 HB3 MET A1119 5.904 22.336 -19.879 1.00 38.63 H +ATOM 3654 HB2 MET A1119 7.173 21.487 -20.709 1.00 38.63 H +ATOM 3655 HG3 MET A1119 8.758 22.003 -18.860 1.00 44.95 H +ATOM 3656 HG2 MET A1119 7.459 22.724 -17.930 1.00 44.95 H +ATOM 3657 HE1 MET A1119 9.657 25.807 -18.826 1.00 51.70 H +ATOM 3658 HE2 MET A1119 8.860 24.897 -17.535 1.00 51.70 H +ATOM 3659 HE3 MET A1119 10.201 24.169 -18.434 1.00 51.70 H +ATOM 3660 N THR A1120 5.336 18.294 -19.903 1.00 29.62 N +ATOM 3661 CA THR A1120 4.363 17.497 -20.670 1.00 28.01 C +ATOM 3662 C THR A1120 2.905 17.673 -20.187 1.00 30.48 C +ATOM 3663 O THR A1120 2.028 17.901 -21.019 1.00 31.09 O +ATOM 3664 CB THR A1120 4.691 15.980 -20.660 1.00 32.05 C +ATOM 3665 OG1 THR A1120 6.025 15.785 -21.086 1.00 33.94 O +ATOM 3666 CG2 THR A1120 3.783 15.116 -21.560 1.00 34.10 C +ATOM 3667 H THR A1120 6.053 17.779 -19.411 1.00 29.62 H +ATOM 3668 HA THR A1120 4.411 17.844 -21.704 1.00 28.01 H +ATOM 3669 HB THR A1120 4.624 15.597 -19.641 1.00 32.05 H +ATOM 3670 HG1 THR A1120 6.069 15.932 -22.038 1.00 33.94 H +ATOM 3671 HG21 THR A1120 4.128 14.082 -21.588 1.00 34.10 H +ATOM 3672 HG22 THR A1120 2.752 15.096 -21.205 1.00 34.10 H +ATOM 3673 HG23 THR A1120 3.774 15.488 -22.585 1.00 34.10 H +ATOM 3674 N VAL A1121 2.686 17.612 -18.860 1.00 28.98 N +ATOM 3675 CA VAL A1121 1.380 17.810 -18.223 1.00 29.28 C +ATOM 3676 C VAL A1121 0.908 19.278 -18.255 1.00 34.54 C +ATOM 3677 O VAL A1121 -0.290 19.509 -18.419 1.00 33.68 O +ATOM 3678 CB VAL A1121 1.376 17.274 -16.760 1.00 33.58 C +ATOM 3679 CG1 VAL A1121 0.173 17.705 -15.891 1.00 33.26 C +ATOM 3680 CG2 VAL A1121 1.474 15.739 -16.759 1.00 32.88 C +ATOM 3681 H VAL A1121 3.458 17.417 -18.235 1.00 28.98 H +ATOM 3682 HA VAL A1121 0.651 17.227 -18.789 1.00 29.28 H +ATOM 3683 HB VAL A1121 2.272 17.645 -16.261 1.00 33.58 H +ATOM 3684 HG11 VAL A1121 0.165 17.181 -14.935 1.00 33.26 H +ATOM 3685 HG12 VAL A1121 0.191 18.770 -15.661 1.00 33.26 H +ATOM 3686 HG13 VAL A1121 -0.768 17.486 -16.396 1.00 33.26 H +ATOM 3687 HG21 VAL A1121 1.524 15.346 -15.744 1.00 32.88 H +ATOM 3688 HG22 VAL A1121 0.608 15.294 -17.250 1.00 32.88 H +ATOM 3689 HG23 VAL A1121 2.363 15.388 -17.284 1.00 32.88 H +ATOM 3690 N LEU A1122 1.847 20.236 -18.148 1.00 32.43 N +ATOM 3691 CA LEU A1122 1.598 21.673 -18.297 1.00 33.01 C +ATOM 3692 C LEU A1122 1.099 22.029 -19.707 1.00 36.61 C +ATOM 3693 O LEU A1122 0.150 22.796 -19.831 1.00 35.87 O +ATOM 3694 CB LEU A1122 2.884 22.451 -17.918 1.00 35.17 C +ATOM 3695 CG LEU A1122 2.849 23.988 -18.113 1.00 42.10 C +ATOM 3696 CD1 LEU A1122 1.722 24.660 -17.299 1.00 43.87 C +ATOM 3697 CD2 LEU A1122 4.234 24.610 -17.830 1.00 45.28 C +ATOM 3698 H LEU A1122 2.806 19.967 -17.976 1.00 32.43 H +ATOM 3699 HA LEU A1122 0.810 21.940 -17.590 1.00 33.01 H +ATOM 3700 HB3 LEU A1122 3.711 22.054 -18.507 1.00 35.17 H +ATOM 3701 HB2 LEU A1122 3.132 22.235 -16.878 1.00 35.17 H +ATOM 3702 HG LEU A1122 2.651 24.192 -19.166 1.00 42.10 H +ATOM 3703 HD11 LEU A1122 2.052 25.565 -16.789 1.00 43.87 H +ATOM 3704 HD12 LEU A1122 0.899 24.950 -17.953 1.00 43.87 H +ATOM 3705 HD13 LEU A1122 1.312 23.996 -16.538 1.00 43.87 H +ATOM 3706 HD21 LEU A1122 4.570 25.206 -18.680 1.00 45.28 H +ATOM 3707 HD22 LEU A1122 4.233 25.262 -16.957 1.00 45.28 H +ATOM 3708 HD23 LEU A1122 4.996 23.850 -17.653 1.00 45.28 H +ATOM 3709 N ARG A1123 1.731 21.443 -20.734 1.00 32.17 N +ATOM 3710 CA ARG A1123 1.421 21.686 -22.141 1.00 32.60 C +ATOM 3711 C ARG A1123 0.151 20.951 -22.609 1.00 33.95 C +ATOM 3712 O ARG A1123 -0.540 21.458 -23.492 1.00 32.13 O +ATOM 3713 CB ARG A1123 2.672 21.336 -22.961 1.00 37.04 C +ATOM 3714 CG ARG A1123 2.787 22.077 -24.308 1.00 59.77 C +ATOM 3715 CD ARG A1123 4.239 22.189 -24.819 1.00 74.58 C +ATOM 3716 NE ARG A1123 5.079 23.031 -23.939 1.00 91.08 N +ATOM 3717 CZ ARG A1123 5.246 24.366 -23.975 1.00107.84 C +ATOM 3718 NH1 ARG A1123 4.699 25.129 -24.932 1.00 95.16 N +ATOM 3719 NH2 ARG A1123 5.981 24.949 -23.019 1.00 96.44 N1+ +ATOM 3720 H ARG A1123 2.510 20.825 -20.549 1.00 32.17 H +ATOM 3721 HA ARG A1123 1.245 22.758 -22.236 1.00 32.60 H +ATOM 3722 HB3 ARG A1123 2.752 20.257 -23.093 1.00 37.04 H +ATOM 3723 HB2 ARG A1123 3.534 21.616 -22.360 1.00 37.04 H +ATOM 3724 HG3 ARG A1123 2.433 23.093 -24.130 1.00 59.77 H +ATOM 3725 HG2 ARG A1123 2.123 21.671 -25.072 1.00 59.77 H +ATOM 3726 HD3 ARG A1123 4.292 22.456 -25.875 1.00 74.58 H +ATOM 3727 HD2 ARG A1123 4.696 21.205 -24.744 1.00 74.58 H +ATOM 3728 HE ARG A1123 5.481 22.539 -23.154 1.00 91.08 H +ATOM 3729 HH12 ARG A1123 4.829 26.130 -24.932 1.00 95.16 H +ATOM 3730 HH11 ARG A1123 4.128 24.701 -25.646 1.00 95.16 H +ATOM 3731 HH22 ARG A1123 6.104 25.952 -23.010 1.00 96.44 H +ATOM 3732 HH21 ARG A1123 6.392 24.401 -22.277 1.00 96.44 H +ATOM 3733 N LEU A1124 -0.163 19.816 -21.955 1.00 29.63 N +ATOM 3734 CA LEU A1124 -1.446 19.118 -22.039 1.00 27.63 C +ATOM 3735 C LEU A1124 -2.583 19.955 -21.427 1.00 32.17 C +ATOM 3736 O LEU A1124 -3.643 20.041 -22.037 1.00 30.80 O +ATOM 3737 CB LEU A1124 -1.322 17.725 -21.380 1.00 26.83 C +ATOM 3738 CG LEU A1124 -2.600 16.852 -21.366 1.00 30.02 C +ATOM 3739 CD1 LEU A1124 -3.150 16.573 -22.783 1.00 28.94 C +ATOM 3740 CD2 LEU A1124 -2.354 15.557 -20.565 1.00 30.63 C +ATOM 3741 H LEU A1124 0.486 19.454 -21.270 1.00 29.63 H +ATOM 3742 HA LEU A1124 -1.672 18.973 -23.094 1.00 27.63 H +ATOM 3743 HB3 LEU A1124 -0.996 17.859 -20.350 1.00 26.83 H +ATOM 3744 HB2 LEU A1124 -0.524 17.166 -21.867 1.00 26.83 H +ATOM 3745 HG LEU A1124 -3.376 17.393 -20.825 1.00 30.02 H +ATOM 3746 HD11 LEU A1124 -3.515 15.553 -22.901 1.00 28.94 H +ATOM 3747 HD12 LEU A1124 -3.985 17.234 -23.014 1.00 28.94 H +ATOM 3748 HD13 LEU A1124 -2.398 16.733 -23.554 1.00 28.94 H +ATOM 3749 HD21 LEU A1124 -2.581 14.655 -21.130 1.00 30.63 H +ATOM 3750 HD22 LEU A1124 -1.320 15.467 -20.230 1.00 30.63 H +ATOM 3751 HD23 LEU A1124 -2.977 15.537 -19.672 1.00 30.63 H +ATOM 3752 N THR A1125 -2.341 20.590 -20.267 1.00 30.97 N +ATOM 3753 CA THR A1125 -3.293 21.503 -19.628 1.00 31.58 C +ATOM 3754 C THR A1125 -3.563 22.748 -20.495 1.00 35.29 C +ATOM 3755 O THR A1125 -4.727 23.088 -20.683 1.00 34.46 O +ATOM 3756 CB THR A1125 -2.815 21.967 -18.225 1.00 40.93 C +ATOM 3757 OG1 THR A1125 -2.653 20.835 -17.397 1.00 39.64 O +ATOM 3758 CG2 THR A1125 -3.752 22.944 -17.489 1.00 41.19 C +ATOM 3759 H THR A1125 -1.447 20.475 -19.810 1.00 30.97 H +ATOM 3760 HA THR A1125 -4.237 20.966 -19.507 1.00 31.58 H +ATOM 3761 HB THR A1125 -1.837 22.438 -18.306 1.00 40.93 H +ATOM 3762 HG1 THR A1125 -1.970 20.273 -17.779 1.00 39.64 H +ATOM 3763 HG21 THR A1125 -3.354 23.183 -16.503 1.00 41.19 H +ATOM 3764 HG22 THR A1125 -3.863 23.891 -18.017 1.00 41.19 H +ATOM 3765 HG23 THR A1125 -4.747 22.516 -17.355 1.00 41.19 H +ATOM 3766 N GLU A1126 -2.501 23.354 -21.055 1.00 33.17 N +ATOM 3767 CA GLU A1126 -2.566 24.520 -21.937 1.00 34.02 C +ATOM 3768 C GLU A1126 -3.390 24.304 -23.217 1.00 37.28 C +ATOM 3769 O GLU A1126 -4.219 25.161 -23.514 1.00 35.08 O +ATOM 3770 CB GLU A1126 -1.145 25.022 -22.260 1.00 36.83 C +ATOM 3771 CG GLU A1126 -0.478 25.766 -21.079 1.00 44.51 C +ATOM 3772 CD GLU A1126 1.013 26.106 -21.258 1.00 58.80 C +ATOM 3773 OE1 GLU A1126 1.542 26.769 -20.340 1.00 49.54 O +ATOM 3774 OE2 GLU A1126 1.614 25.715 -22.285 1.00 45.75 O1- +ATOM 3775 H GLU A1126 -1.571 23.011 -20.849 1.00 33.17 H +ATOM 3776 HA GLU A1126 -3.073 25.308 -21.376 1.00 34.02 H +ATOM 3777 HB3 GLU A1126 -1.164 25.684 -23.125 1.00 36.83 H +ATOM 3778 HB2 GLU A1126 -0.538 24.166 -22.553 1.00 36.83 H +ATOM 3779 HG3 GLU A1126 -0.586 25.189 -20.161 1.00 44.51 H +ATOM 3780 HG2 GLU A1126 -1.018 26.697 -20.904 1.00 44.51 H +ATOM 3781 N LEU A1127 -3.195 23.176 -23.930 1.00 34.11 N +ATOM 3782 CA LEU A1127 -3.971 22.859 -25.137 1.00 33.79 C +ATOM 3783 C LEU A1127 -5.452 22.557 -24.844 1.00 35.23 C +ATOM 3784 O LEU A1127 -6.301 22.939 -25.648 1.00 34.81 O +ATOM 3785 CB LEU A1127 -3.249 21.803 -26.014 1.00 33.69 C +ATOM 3786 CG LEU A1127 -3.258 20.319 -25.569 1.00 37.11 C +ATOM 3787 CD1 LEU A1127 -4.523 19.548 -25.994 1.00 35.27 C +ATOM 3788 CD2 LEU A1127 -2.011 19.576 -26.090 1.00 40.08 C +ATOM 3789 H LEU A1127 -2.497 22.503 -23.642 1.00 34.11 H +ATOM 3790 HA LEU A1127 -3.976 23.772 -25.737 1.00 33.79 H +ATOM 3791 HB3 LEU A1127 -2.214 22.134 -26.097 1.00 33.69 H +ATOM 3792 HB2 LEU A1127 -3.640 21.855 -27.029 1.00 33.69 H +ATOM 3793 HG LEU A1127 -3.207 20.304 -24.484 1.00 37.11 H +ATOM 3794 HD11 LEU A1127 -4.539 18.563 -25.527 1.00 35.27 H +ATOM 3795 HD12 LEU A1127 -5.448 20.040 -25.708 1.00 35.27 H +ATOM 3796 HD13 LEU A1127 -4.555 19.405 -27.074 1.00 35.27 H +ATOM 3797 HD21 LEU A1127 -2.255 18.606 -26.523 1.00 40.08 H +ATOM 3798 HD22 LEU A1127 -1.477 20.139 -26.856 1.00 40.08 H +ATOM 3799 HD23 LEU A1127 -1.309 19.395 -25.278 1.00 40.08 H +ATOM 3800 N LEU A1128 -5.743 21.935 -23.686 1.00 30.68 N +ATOM 3801 CA LEU A1128 -7.111 21.678 -23.226 1.00 29.82 C +ATOM 3802 C LEU A1128 -7.847 22.967 -22.795 1.00 37.95 C +ATOM 3803 O LEU A1128 -9.062 23.043 -22.974 1.00 37.53 O +ATOM 3804 CB LEU A1128 -7.117 20.628 -22.093 1.00 28.63 C +ATOM 3805 CG LEU A1128 -6.674 19.203 -22.508 1.00 31.65 C +ATOM 3806 CD1 LEU A1128 -6.485 18.311 -21.264 1.00 31.42 C +ATOM 3807 CD2 LEU A1128 -7.591 18.536 -23.546 1.00 31.56 C +ATOM 3808 H LEU A1128 -4.998 21.646 -23.067 1.00 30.68 H +ATOM 3809 HA LEU A1128 -7.653 21.266 -24.075 1.00 29.82 H +ATOM 3810 HB3 LEU A1128 -8.120 20.560 -21.670 1.00 28.63 H +ATOM 3811 HB2 LEU A1128 -6.477 20.990 -21.287 1.00 28.63 H +ATOM 3812 HG LEU A1128 -5.705 19.280 -22.993 1.00 31.65 H +ATOM 3813 HD11 LEU A1128 -5.690 17.585 -21.423 1.00 31.42 H +ATOM 3814 HD12 LEU A1128 -6.218 18.891 -20.380 1.00 31.42 H +ATOM 3815 HD13 LEU A1128 -7.389 17.754 -21.021 1.00 31.42 H +ATOM 3816 HD21 LEU A1128 -7.666 17.461 -23.387 1.00 31.56 H +ATOM 3817 HD22 LEU A1128 -8.598 18.949 -23.530 1.00 31.56 H +ATOM 3818 HD23 LEU A1128 -7.190 18.666 -24.551 1.00 31.56 H +ATOM 3819 N GLU A1129 -7.111 23.970 -22.287 1.00 37.30 N +ATOM 3820 CA GLU A1129 -7.635 25.303 -21.970 1.00 38.66 C +ATOM 3821 C GLU A1129 -7.913 26.163 -23.221 1.00 42.10 C +ATOM 3822 O GLU A1129 -8.814 26.998 -23.164 1.00 42.78 O +ATOM 3823 CB GLU A1129 -6.689 26.015 -20.977 1.00 41.41 C +ATOM 3824 CG GLU A1129 -6.651 25.380 -19.562 1.00 54.54 C +ATOM 3825 CD GLU A1129 -7.828 25.690 -18.623 1.00 90.90 C +ATOM 3826 OE1 GLU A1129 -8.701 26.512 -18.980 1.00 94.26 O +ATOM 3827 OE2 GLU A1129 -7.829 25.084 -17.528 1.00 91.13 O1- +ATOM 3828 H GLU A1129 -6.121 23.834 -22.132 1.00 37.30 H +ATOM 3829 HA GLU A1129 -8.598 25.171 -21.473 1.00 38.66 H +ATOM 3830 HB3 GLU A1129 -6.930 27.078 -20.910 1.00 41.41 H +ATOM 3831 HB2 GLU A1129 -5.677 25.987 -21.380 1.00 41.41 H +ATOM 3832 HG3 GLU A1129 -5.737 25.701 -19.061 1.00 54.54 H +ATOM 3833 HG2 GLU A1129 -6.588 24.297 -19.642 1.00 54.54 H +ATOM 3834 N ARG A1130 -7.197 25.913 -24.338 1.00 37.87 N +ATOM 3835 CA ARG A1130 -7.488 26.505 -25.654 1.00 37.84 C +ATOM 3836 C ARG A1130 -8.679 25.846 -26.380 1.00 41.63 C +ATOM 3837 O ARG A1130 -9.123 26.396 -27.388 1.00 42.60 O +ATOM 3838 CB ARG A1130 -6.245 26.462 -26.568 1.00 37.09 C +ATOM 3839 CG ARG A1130 -5.079 27.349 -26.098 1.00 43.14 C +ATOM 3840 CD ARG A1130 -3.989 27.550 -27.169 1.00 47.74 C +ATOM 3841 NE ARG A1130 -3.251 26.315 -27.492 1.00 51.85 N +ATOM 3842 CZ ARG A1130 -2.136 25.843 -26.909 1.00 60.61 C +ATOM 3843 NH1 ARG A1130 -1.551 26.467 -25.877 1.00 54.41 N +ATOM 3844 NH2 ARG A1130 -1.591 24.716 -27.381 1.00 41.74 N1+ +ATOM 3845 H ARG A1130 -6.457 25.226 -24.309 1.00 37.87 H +ATOM 3846 HA ARG A1130 -7.759 27.552 -25.510 1.00 37.84 H +ATOM 3847 HB3 ARG A1130 -6.529 26.801 -27.565 1.00 37.09 H +ATOM 3848 HB2 ARG A1130 -5.907 25.432 -26.692 1.00 37.09 H +ATOM 3849 HG3 ARG A1130 -4.631 26.862 -25.236 1.00 43.14 H +ATOM 3850 HG2 ARG A1130 -5.421 28.318 -25.734 1.00 43.14 H +ATOM 3851 HD3 ARG A1130 -3.337 28.392 -26.934 1.00 47.74 H +ATOM 3852 HD2 ARG A1130 -4.479 27.819 -28.105 1.00 47.74 H +ATOM 3853 HE ARG A1130 -3.654 25.755 -28.237 1.00 51.85 H +ATOM 3854 HH12 ARG A1130 -0.700 26.096 -25.473 1.00 54.41 H +ATOM 3855 HH11 ARG A1130 -1.958 27.309 -25.499 1.00 54.41 H +ATOM 3856 HH22 ARG A1130 -0.746 24.342 -26.971 1.00 41.74 H +ATOM 3857 HH21 ARG A1130 -2.025 24.233 -28.159 1.00 41.74 H +ATOM 3858 N GLY A1131 -9.182 24.706 -25.877 1.00 36.22 N +ATOM 3859 CA GLY A1131 -10.334 24.012 -26.448 1.00 35.40 C +ATOM 3860 C GLY A1131 -9.934 22.919 -27.454 1.00 37.10 C +ATOM 3861 O GLY A1131 -10.828 22.362 -28.092 1.00 36.00 O +ATOM 3862 H GLY A1131 -8.774 24.316 -25.039 1.00 36.22 H +ATOM 3863 HA3 GLY A1131 -11.019 24.712 -26.930 1.00 35.40 H +ATOM 3864 HA2 GLY A1131 -10.895 23.555 -25.634 1.00 35.40 H +ATOM 3865 N GLU A1132 -8.634 22.588 -27.593 1.00 32.13 N +ATOM 3866 CA GLU A1132 -8.152 21.484 -28.432 1.00 31.71 C +ATOM 3867 C GLU A1132 -8.485 20.127 -27.792 1.00 33.67 C +ATOM 3868 O GLU A1132 -8.215 19.932 -26.607 1.00 31.64 O +ATOM 3869 CB GLU A1132 -6.631 21.578 -28.673 1.00 33.82 C +ATOM 3870 CG GLU A1132 -6.147 22.930 -29.242 1.00 48.90 C +ATOM 3871 CD GLU A1132 -4.648 22.987 -29.588 1.00 65.96 C +ATOM 3872 OE1 GLU A1132 -4.020 21.920 -29.774 1.00 51.67 O +ATOM 3873 OE2 GLU A1132 -4.138 24.126 -29.661 1.00 68.15 O1- +ATOM 3874 H GLU A1132 -7.932 23.064 -27.043 1.00 32.13 H +ATOM 3875 HA GLU A1132 -8.650 21.555 -29.401 1.00 31.71 H +ATOM 3876 HB3 GLU A1132 -6.358 20.778 -29.363 1.00 33.82 H +ATOM 3877 HB2 GLU A1132 -6.092 21.366 -27.750 1.00 33.82 H +ATOM 3878 HG3 GLU A1132 -6.370 23.725 -28.528 1.00 48.90 H +ATOM 3879 HG2 GLU A1132 -6.708 23.164 -30.148 1.00 48.90 H +ATOM 3880 N ARG A1133 -9.057 19.223 -28.597 1.00 30.19 N +ATOM 3881 CA ARG A1133 -9.473 17.883 -28.189 1.00 28.71 C +ATOM 3882 C ARG A1133 -8.893 16.828 -29.135 1.00 31.32 C +ATOM 3883 O ARG A1133 -8.379 17.155 -30.206 1.00 31.52 O +ATOM 3884 CB ARG A1133 -11.020 17.801 -28.214 1.00 28.69 C +ATOM 3885 CG ARG A1133 -11.752 18.739 -27.243 1.00 29.69 C +ATOM 3886 CD ARG A1133 -11.467 18.447 -25.762 1.00 29.80 C +ATOM 3887 NE ARG A1133 -12.104 19.440 -24.888 1.00 30.88 N +ATOM 3888 CZ ARG A1133 -11.563 20.555 -24.375 1.00 38.38 C +ATOM 3889 NH1 ARG A1133 -10.304 20.910 -24.630 1.00 29.25 N +ATOM 3890 NH2 ARG A1133 -12.300 21.334 -23.580 1.00 30.33 N1+ +ATOM 3891 H ARG A1133 -9.206 19.449 -29.570 1.00 30.19 H +ATOM 3892 HA ARG A1133 -9.096 17.644 -27.194 1.00 28.71 H +ATOM 3893 HB3 ARG A1133 -11.338 16.783 -27.988 1.00 28.69 H +ATOM 3894 HB2 ARG A1133 -11.379 18.000 -29.226 1.00 28.69 H +ATOM 3895 HG3 ARG A1133 -12.811 18.534 -27.405 1.00 29.69 H +ATOM 3896 HG2 ARG A1133 -11.617 19.793 -27.488 1.00 29.69 H +ATOM 3897 HD3 ARG A1133 -10.416 18.278 -25.534 1.00 29.80 H +ATOM 3898 HD2 ARG A1133 -11.971 17.516 -25.507 1.00 29.80 H +ATOM 3899 HE ARG A1133 -13.080 19.267 -24.675 1.00 30.88 H +ATOM 3900 HH12 ARG A1133 -9.910 21.733 -24.190 1.00 29.25 H +ATOM 3901 HH11 ARG A1133 -9.729 20.358 -25.254 1.00 29.25 H +ATOM 3902 HH22 ARG A1133 -11.914 22.164 -23.147 1.00 30.33 H +ATOM 3903 HH21 ARG A1133 -13.242 21.051 -23.343 1.00 30.33 H +ATOM 3904 N LEU A1134 -9.066 15.559 -28.729 1.00 26.90 N +ATOM 3905 CA LEU A1134 -8.920 14.377 -29.578 1.00 26.48 C +ATOM 3906 C LEU A1134 -9.922 14.452 -30.755 1.00 31.07 C +ATOM 3907 O LEU A1134 -11.084 14.798 -30.519 1.00 29.22 O +ATOM 3908 CB LEU A1134 -9.227 13.131 -28.716 1.00 25.80 C +ATOM 3909 CG LEU A1134 -8.150 12.780 -27.669 1.00 28.43 C +ATOM 3910 CD1 LEU A1134 -8.687 11.804 -26.598 1.00 27.29 C +ATOM 3911 CD2 LEU A1134 -6.849 12.276 -28.328 1.00 31.24 C +ATOM 3912 H LEU A1134 -9.480 15.389 -27.824 1.00 26.90 H +ATOM 3913 HA LEU A1134 -7.887 14.366 -29.920 1.00 26.48 H +ATOM 3914 HB3 LEU A1134 -9.381 12.261 -29.356 1.00 25.80 H +ATOM 3915 HB2 LEU A1134 -10.176 13.294 -28.210 1.00 25.80 H +ATOM 3916 HG LEU A1134 -7.905 13.704 -27.146 1.00 28.43 H +ATOM 3917 HD11 LEU A1134 -8.685 12.274 -25.614 1.00 27.29 H +ATOM 3918 HD12 LEU A1134 -9.712 11.493 -26.801 1.00 27.29 H +ATOM 3919 HD13 LEU A1134 -8.090 10.896 -26.515 1.00 27.29 H +ATOM 3920 HD21 LEU A1134 -5.979 12.788 -27.916 1.00 31.24 H +ATOM 3921 HD22 LEU A1134 -6.702 11.207 -28.187 1.00 31.24 H +ATOM 3922 HD23 LEU A1134 -6.840 12.434 -29.405 1.00 31.24 H +ATOM 3923 N PRO A1135 -9.461 14.169 -31.996 1.00 29.27 N +ATOM 3924 CA PRO A1135 -10.301 14.292 -33.205 1.00 29.71 C +ATOM 3925 C PRO A1135 -11.454 13.274 -33.250 1.00 33.63 C +ATOM 3926 O PRO A1135 -11.470 12.330 -32.463 1.00 33.51 O +ATOM 3927 CB PRO A1135 -9.297 14.071 -34.350 1.00 32.38 C +ATOM 3928 CG PRO A1135 -8.239 13.155 -33.758 1.00 35.83 C +ATOM 3929 CD PRO A1135 -8.131 13.647 -32.322 1.00 30.45 C +ATOM 3930 HA PRO A1135 -10.724 15.296 -33.270 1.00 29.71 H +ATOM 3931 HB3 PRO A1135 -8.843 15.026 -34.619 1.00 32.38 H +ATOM 3932 HB2 PRO A1135 -9.741 13.657 -35.256 1.00 32.38 H +ATOM 3933 HG3 PRO A1135 -7.292 13.176 -34.297 1.00 35.83 H +ATOM 3934 HG2 PRO A1135 -8.608 12.128 -33.763 1.00 35.83 H +ATOM 3935 HD2 PRO A1135 -7.817 12.838 -31.661 1.00 30.45 H +ATOM 3936 HD3 PRO A1135 -7.405 14.459 -32.250 1.00 30.45 H +ATOM 3937 N ARG A1136 -12.403 13.485 -34.175 1.00 30.63 N +ATOM 3938 CA ARG A1136 -13.489 12.542 -34.449 1.00 30.68 C +ATOM 3939 C ARG A1136 -12.918 11.260 -35.101 1.00 36.51 C +ATOM 3940 O ARG A1136 -12.334 11.380 -36.180 1.00 36.37 O +ATOM 3941 CB ARG A1136 -14.520 13.239 -35.363 1.00 28.69 C +ATOM 3942 CG ARG A1136 -15.767 12.376 -35.663 1.00 33.51 C +ATOM 3943 CD ARG A1136 -16.813 13.052 -36.569 1.00 37.56 C +ATOM 3944 NE ARG A1136 -16.331 13.225 -37.953 1.00 52.22 N +ATOM 3945 CZ ARG A1136 -16.259 12.292 -38.924 1.00 71.16 C +ATOM 3946 NH1 ARG A1136 -15.719 12.622 -40.102 1.00 60.58 N +ATOM 3947 NH2 ARG A1136 -16.705 11.039 -38.758 1.00 53.25 N1+ +ATOM 3948 H ARG A1136 -12.337 14.282 -34.790 1.00 30.63 H +ATOM 3949 HA ARG A1136 -13.993 12.326 -33.513 1.00 30.68 H +ATOM 3950 HB3 ARG A1136 -14.041 13.534 -36.298 1.00 28.69 H +ATOM 3951 HB2 ARG A1136 -14.844 14.166 -34.889 1.00 28.69 H +ATOM 3952 HG3 ARG A1136 -16.235 11.998 -34.754 1.00 33.51 H +ATOM 3953 HG2 ARG A1136 -15.415 11.487 -36.185 1.00 33.51 H +ATOM 3954 HD3 ARG A1136 -16.962 14.070 -36.209 1.00 37.56 H +ATOM 3955 HD2 ARG A1136 -17.790 12.574 -36.506 1.00 37.56 H +ATOM 3956 HE ARG A1136 -15.958 14.141 -38.160 1.00 52.22 H +ATOM 3957 HH12 ARG A1136 -15.643 11.928 -40.833 1.00 60.58 H +ATOM 3958 HH11 ARG A1136 -15.369 13.555 -40.267 1.00 60.58 H +ATOM 3959 HH22 ARG A1136 -16.616 10.365 -39.509 1.00 53.25 H +ATOM 3960 HH21 ARG A1136 -17.156 10.764 -37.894 1.00 53.25 H +ATOM 3961 N PRO A1137 -13.090 10.072 -34.466 1.00 34.19 N +ATOM 3962 CA PRO A1137 -12.755 8.775 -35.097 1.00 34.79 C +ATOM 3963 C PRO A1137 -13.489 8.552 -36.430 1.00 39.69 C +ATOM 3964 O PRO A1137 -14.627 9.001 -36.574 1.00 37.63 O +ATOM 3965 CB PRO A1137 -13.184 7.726 -34.056 1.00 35.61 C +ATOM 3966 CG PRO A1137 -13.216 8.472 -32.737 1.00 38.50 C +ATOM 3967 CD PRO A1137 -13.669 9.865 -33.137 1.00 34.62 C +ATOM 3968 HA PRO A1137 -11.673 8.740 -35.241 1.00 34.79 H +ATOM 3969 HB3 PRO A1137 -12.515 6.866 -34.029 1.00 35.61 H +ATOM 3970 HB2 PRO A1137 -14.179 7.341 -34.276 1.00 35.61 H +ATOM 3971 HG3 PRO A1137 -12.203 8.527 -32.343 1.00 38.50 H +ATOM 3972 HG2 PRO A1137 -13.845 8.010 -31.977 1.00 38.50 H +ATOM 3973 HD2 PRO A1137 -14.756 9.915 -33.210 1.00 34.62 H +ATOM 3974 HD3 PRO A1137 -13.341 10.587 -32.392 1.00 34.62 H +ATOM 3975 N ASP A1138 -12.831 7.871 -37.382 1.00 39.28 N +ATOM 3976 CA ASP A1138 -13.412 7.551 -38.689 1.00 41.69 C +ATOM 3977 C ASP A1138 -14.671 6.672 -38.524 1.00 47.14 C +ATOM 3978 O ASP A1138 -14.596 5.641 -37.857 1.00 46.83 O +ATOM 3979 CB ASP A1138 -12.379 6.878 -39.627 1.00 45.59 C +ATOM 3980 CG ASP A1138 -12.841 6.659 -41.081 1.00 68.02 C +ATOM 3981 OD1 ASP A1138 -13.561 7.534 -41.617 1.00 70.17 O +ATOM 3982 OD2 ASP A1138 -12.370 5.669 -41.680 1.00 78.75 O1- +ATOM 3983 H ASP A1138 -11.901 7.518 -37.202 1.00 39.28 H +ATOM 3984 HA ASP A1138 -13.707 8.507 -39.129 1.00 41.69 H +ATOM 3985 HB3 ASP A1138 -12.061 5.928 -39.191 1.00 45.59 H +ATOM 3986 HB2 ASP A1138 -11.474 7.487 -39.657 1.00 45.59 H +ATOM 3987 N LYS A1139 -15.787 7.121 -39.122 1.00 45.46 N +ATOM 3988 CA LYS A1139 -17.125 6.513 -39.096 1.00 46.10 C +ATOM 3989 C LYS A1139 -17.896 6.707 -37.769 1.00 48.03 C +ATOM 3990 O LYS A1139 -18.998 6.171 -37.652 1.00 49.27 O +ATOM 3991 CB LYS A1139 -17.111 5.032 -39.572 1.00 50.14 C +ATOM 3992 CG LYS A1139 -16.473 4.800 -40.960 1.00 69.71 C +ATOM 3993 CD LYS A1139 -17.327 5.276 -42.154 1.00 83.93 C +ATOM 3994 CE LYS A1139 -18.387 4.261 -42.620 1.00 98.25 C +ATOM 3995 NZ LYS A1139 -17.787 3.120 -43.339 1.00107.70 N1+ +ATOM 3996 H LYS A1139 -15.721 7.971 -39.667 1.00 45.46 H +ATOM 3997 HA LYS A1139 -17.700 7.085 -39.823 1.00 46.10 H +ATOM 3998 HB3 LYS A1139 -18.125 4.631 -39.581 1.00 50.14 H +ATOM 3999 HB2 LYS A1139 -16.577 4.421 -38.844 1.00 50.14 H +ATOM 4000 HG3 LYS A1139 -16.242 3.740 -41.065 1.00 69.71 H +ATOM 4001 HG2 LYS A1139 -15.504 5.294 -41.008 1.00 69.71 H +ATOM 4002 HD3 LYS A1139 -16.668 5.542 -42.983 1.00 83.93 H +ATOM 4003 HD2 LYS A1139 -17.835 6.204 -41.894 1.00 83.93 H +ATOM 4004 HE3 LYS A1139 -19.086 4.750 -43.300 1.00 98.25 H +ATOM 4005 HE2 LYS A1139 -18.972 3.894 -41.776 1.00 98.25 H +ATOM 4006 HZ1 LYS A1139 -17.150 2.633 -42.725 1.00107.70 H +ATOM 4007 HZ2 LYS A1139 -18.514 2.488 -43.641 1.00107.70 H +ATOM 4008 HZ3 LYS A1139 -17.280 3.459 -44.144 1.00107.70 H +ATOM 4009 N CYS A1140 -17.360 7.506 -36.824 1.00 40.64 N +ATOM 4010 CA CYS A1140 -18.073 7.971 -35.628 1.00 37.44 C +ATOM 4011 C CYS A1140 -19.107 9.036 -36.059 1.00 40.28 C +ATOM 4012 O CYS A1140 -18.681 10.031 -36.649 1.00 40.75 O +ATOM 4013 CB CYS A1140 -17.092 8.570 -34.594 1.00 35.57 C +ATOM 4014 SG CYS A1140 -17.925 9.228 -33.115 1.00 37.88 S +ATOM 4015 H CYS A1140 -16.443 7.905 -36.975 1.00 40.64 H +ATOM 4016 HA CYS A1140 -18.529 7.103 -35.156 1.00 37.44 H +ATOM 4017 HB3 CYS A1140 -16.523 9.390 -35.028 1.00 35.57 H +ATOM 4018 HB2 CYS A1140 -16.379 7.811 -34.276 1.00 35.57 H +ATOM 4019 HG CYS A1140 -18.566 10.224 -33.737 1.00 37.88 H +ATOM 4020 N PRO A1141 -20.417 8.841 -35.769 1.00 34.69 N +ATOM 4021 CA PRO A1141 -21.453 9.864 -36.018 1.00 34.83 C +ATOM 4022 C PRO A1141 -21.139 11.231 -35.386 1.00 36.98 C +ATOM 4023 O PRO A1141 -20.591 11.277 -34.284 1.00 34.16 O +ATOM 4024 CB PRO A1141 -22.730 9.258 -35.415 1.00 36.57 C +ATOM 4025 CG PRO A1141 -22.492 7.760 -35.407 1.00 40.74 C +ATOM 4026 CD PRO A1141 -20.997 7.650 -35.152 1.00 36.09 C +ATOM 4027 HA PRO A1141 -21.564 9.961 -37.100 1.00 34.83 H +ATOM 4028 HB3 PRO A1141 -23.617 9.531 -35.987 1.00 36.57 H +ATOM 4029 HB2 PRO A1141 -22.882 9.605 -34.393 1.00 36.57 H +ATOM 4030 HG3 PRO A1141 -22.723 7.355 -36.393 1.00 40.74 H +ATOM 4031 HG2 PRO A1141 -23.096 7.225 -34.674 1.00 40.74 H +ATOM 4032 HD2 PRO A1141 -20.781 7.660 -34.082 1.00 36.09 H +ATOM 4033 HD3 PRO A1141 -20.615 6.725 -35.579 1.00 36.09 H +ATOM 4034 N ALA A1142 -21.474 12.311 -36.111 1.00 34.46 N +ATOM 4035 CA ALA A1142 -21.226 13.695 -35.699 1.00 34.01 C +ATOM 4036 C ALA A1142 -21.857 14.069 -34.348 1.00 35.94 C +ATOM 4037 O ALA A1142 -21.196 14.734 -33.555 1.00 33.77 O +ATOM 4038 CB ALA A1142 -21.703 14.649 -36.804 1.00 35.94 C +ATOM 4039 H ALA A1142 -21.912 12.188 -37.012 1.00 34.46 H +ATOM 4040 HA ALA A1142 -20.145 13.811 -35.599 1.00 34.01 H +ATOM 4041 HB1 ALA A1142 -21.520 15.689 -36.532 1.00 35.94 H +ATOM 4042 HB2 ALA A1142 -21.176 14.459 -37.740 1.00 35.94 H +ATOM 4043 HB3 ALA A1142 -22.771 14.539 -36.995 1.00 35.94 H +ATOM 4044 N GLU A1143 -23.088 13.595 -34.093 1.00 34.04 N +ATOM 4045 CA GLU A1143 -23.826 13.837 -32.852 1.00 34.34 C +ATOM 4046 C GLU A1143 -23.310 13.001 -31.661 1.00 35.13 C +ATOM 4047 O GLU A1143 -23.388 13.473 -30.527 1.00 31.94 O +ATOM 4048 CB GLU A1143 -25.328 13.641 -33.137 1.00 37.10 C +ATOM 4049 CG GLU A1143 -26.262 14.065 -31.981 1.00 51.53 C +ATOM 4050 CD GLU A1143 -27.757 14.104 -32.344 1.00 70.35 C +ATOM 4051 OE1 GLU A1143 -28.164 13.416 -33.308 1.00 77.38 O +ATOM 4052 OE2 GLU A1143 -28.485 14.832 -31.633 1.00 51.45 O1- +ATOM 4053 H GLU A1143 -23.565 13.046 -34.794 1.00 34.04 H +ATOM 4054 HA GLU A1143 -23.684 14.887 -32.589 1.00 34.34 H +ATOM 4055 HB3 GLU A1143 -25.512 12.595 -33.389 1.00 37.10 H +ATOM 4056 HB2 GLU A1143 -25.589 14.215 -34.028 1.00 37.10 H +ATOM 4057 HG3 GLU A1143 -25.961 15.052 -31.624 1.00 51.53 H +ATOM 4058 HG2 GLU A1143 -26.144 13.384 -31.137 1.00 51.53 H +ATOM 4059 N VAL A1144 -22.737 11.812 -31.934 1.00 32.23 N +ATOM 4060 CA VAL A1144 -22.015 10.995 -30.949 1.00 30.46 C +ATOM 4061 C VAL A1144 -20.657 11.629 -30.571 1.00 31.37 C +ATOM 4062 O VAL A1144 -20.254 11.523 -29.412 1.00 28.93 O +ATOM 4063 CB VAL A1144 -21.803 9.533 -31.453 1.00 34.90 C +ATOM 4064 CG1 VAL A1144 -20.854 8.663 -30.597 1.00 34.06 C +ATOM 4065 CG2 VAL A1144 -23.153 8.806 -31.595 1.00 35.48 C +ATOM 4066 H VAL A1144 -22.694 11.492 -32.890 1.00 32.23 H +ATOM 4067 HA VAL A1144 -22.619 10.953 -30.041 1.00 30.46 H +ATOM 4068 HB VAL A1144 -21.363 9.579 -32.449 1.00 34.90 H +ATOM 4069 HG11 VAL A1144 -20.832 7.635 -30.960 1.00 34.06 H +ATOM 4070 HG12 VAL A1144 -19.825 9.021 -30.626 1.00 34.06 H +ATOM 4071 HG13 VAL A1144 -21.172 8.637 -29.555 1.00 34.06 H +ATOM 4072 HG21 VAL A1144 -23.024 7.801 -31.997 1.00 35.48 H +ATOM 4073 HG22 VAL A1144 -23.651 8.715 -30.630 1.00 35.48 H +ATOM 4074 HG23 VAL A1144 -23.833 9.335 -32.263 1.00 35.48 H +ATOM 4075 N TYR A1145 -20.011 12.324 -31.527 1.00 28.72 N +ATOM 4076 CA TYR A1145 -18.811 13.128 -31.294 1.00 28.17 C +ATOM 4077 C TYR A1145 -19.098 14.406 -30.480 1.00 32.85 C +ATOM 4078 O TYR A1145 -18.252 14.792 -29.676 1.00 32.29 O +ATOM 4079 CB TYR A1145 -18.105 13.433 -32.635 1.00 29.44 C +ATOM 4080 CG TYR A1145 -16.803 14.203 -32.490 1.00 31.74 C +ATOM 4081 CD1 TYR A1145 -15.715 13.593 -31.838 1.00 33.16 C +ATOM 4082 CD2 TYR A1145 -16.678 15.527 -32.960 1.00 33.69 C +ATOM 4083 CE1 TYR A1145 -14.525 14.307 -31.605 1.00 33.08 C +ATOM 4084 CE2 TYR A1145 -15.473 16.232 -32.762 1.00 34.55 C +ATOM 4085 CZ TYR A1145 -14.402 15.629 -32.072 1.00 36.66 C +ATOM 4086 OH TYR A1145 -13.246 16.322 -31.859 1.00 35.20 O +ATOM 4087 H TYR A1145 -20.395 12.351 -32.462 1.00 28.72 H +ATOM 4088 HA TYR A1145 -18.130 12.515 -30.701 1.00 28.17 H +ATOM 4089 HB3 TYR A1145 -18.769 13.983 -33.300 1.00 29.44 H +ATOM 4090 HB2 TYR A1145 -17.886 12.495 -33.145 1.00 29.44 H +ATOM 4091 HD1 TYR A1145 -15.805 12.568 -31.518 1.00 33.16 H +ATOM 4092 HD2 TYR A1145 -17.504 16.007 -33.463 1.00 33.69 H +ATOM 4093 HE1 TYR A1145 -13.705 13.829 -31.089 1.00 33.08 H +ATOM 4094 HE2 TYR A1145 -15.379 17.245 -33.125 1.00 34.55 H +ATOM 4095 HH TYR A1145 -12.579 15.810 -31.389 1.00 35.20 H +ATOM 4096 N HIS A1146 -20.285 15.014 -30.664 1.00 31.34 N +ATOM 4097 CA HIS A1146 -20.745 16.171 -29.888 1.00 31.80 C +ATOM 4098 C HIS A1146 -21.118 15.816 -28.439 1.00 32.90 C +ATOM 4099 O HIS A1146 -20.906 16.649 -27.560 1.00 31.97 O +ATOM 4100 CB HIS A1146 -21.912 16.882 -30.602 1.00 33.81 C +ATOM 4101 CG HIS A1146 -21.607 17.404 -31.987 1.00 37.86 C +ATOM 4102 ND1 HIS A1146 -22.587 17.500 -32.980 1.00 40.76 N +ATOM 4103 CD2 HIS A1146 -20.407 17.852 -32.505 1.00 39.65 C +ATOM 4104 CE1 HIS A1146 -21.953 17.977 -34.043 1.00 40.91 C +ATOM 4105 NE2 HIS A1146 -20.658 18.204 -33.819 1.00 40.63 N +ATOM 4106 H HIS A1146 -20.926 14.656 -31.360 1.00 31.34 H +ATOM 4107 HA HIS A1146 -19.916 16.879 -29.830 1.00 31.80 H +ATOM 4108 HB3 HIS A1146 -22.249 17.730 -30.004 1.00 33.81 H +ATOM 4109 HB2 HIS A1146 -22.764 16.206 -30.675 1.00 33.81 H +ATOM 4110 HD2 HIS A1146 -19.426 17.934 -32.062 1.00 39.65 H +ATOM 4111 HE1 HIS A1146 -22.437 18.162 -34.990 1.00 40.91 H +ATOM 4112 HE2 HIS A1146 -19.991 18.567 -34.485 1.00 40.63 H +ATOM 4113 N LEU A1147 -21.600 14.581 -28.204 1.00 29.07 N +ATOM 4114 CA LEU A1147 -21.774 13.987 -26.874 1.00 28.56 C +ATOM 4115 C LEU A1147 -20.424 13.781 -26.162 1.00 31.25 C +ATOM 4116 O LEU A1147 -20.339 14.007 -24.956 1.00 29.28 O +ATOM 4117 CB LEU A1147 -22.608 12.686 -27.012 1.00 29.23 C +ATOM 4118 CG LEU A1147 -22.821 11.839 -25.727 1.00 34.50 C +ATOM 4119 CD1 LEU A1147 -24.102 10.991 -25.829 1.00 34.68 C +ATOM 4120 CD2 LEU A1147 -21.617 10.939 -25.363 1.00 36.84 C +ATOM 4121 H LEU A1147 -21.785 13.969 -28.987 1.00 29.07 H +ATOM 4122 HA LEU A1147 -22.354 14.689 -26.271 1.00 28.56 H +ATOM 4123 HB3 LEU A1147 -22.193 12.047 -27.789 1.00 29.23 H +ATOM 4124 HB2 LEU A1147 -23.580 12.997 -27.397 1.00 29.23 H +ATOM 4125 HG LEU A1147 -22.982 12.537 -24.905 1.00 34.50 H +ATOM 4126 HD11 LEU A1147 -24.535 10.835 -24.840 1.00 34.68 H +ATOM 4127 HD12 LEU A1147 -24.865 11.464 -26.446 1.00 34.68 H +ATOM 4128 HD13 LEU A1147 -23.907 10.011 -26.263 1.00 34.68 H +ATOM 4129 HD21 LEU A1147 -21.910 9.906 -25.171 1.00 36.84 H +ATOM 4130 HD22 LEU A1147 -20.869 10.914 -26.155 1.00 36.84 H +ATOM 4131 HD23 LEU A1147 -21.126 11.296 -24.458 1.00 36.84 H +ATOM 4132 N MET A1148 -19.398 13.382 -26.931 1.00 29.35 N +ATOM 4133 CA MET A1148 -18.023 13.178 -26.481 1.00 30.67 C +ATOM 4134 C MET A1148 -17.324 14.499 -26.106 1.00 31.09 C +ATOM 4135 O MET A1148 -16.609 14.527 -25.108 1.00 28.70 O +ATOM 4136 CB MET A1148 -17.263 12.408 -27.584 1.00 34.60 C +ATOM 4137 CG MET A1148 -16.422 11.229 -27.075 1.00 40.60 C +ATOM 4138 SD MET A1148 -16.088 9.986 -28.353 1.00 46.94 S +ATOM 4139 CE MET A1148 -14.956 10.907 -29.417 1.00 42.17 C +ATOM 4140 H MET A1148 -19.568 13.205 -27.912 1.00 29.35 H +ATOM 4141 HA MET A1148 -18.079 12.561 -25.582 1.00 30.67 H +ATOM 4142 HB3 MET A1148 -16.621 13.093 -28.141 1.00 34.60 H +ATOM 4143 HB2 MET A1148 -17.962 12.020 -28.323 1.00 34.60 H +ATOM 4144 HG3 MET A1148 -16.944 10.714 -26.269 1.00 40.60 H +ATOM 4145 HG2 MET A1148 -15.481 11.587 -26.658 1.00 40.60 H +ATOM 4146 HE1 MET A1148 -14.845 10.406 -30.378 1.00 42.17 H +ATOM 4147 HE2 MET A1148 -15.325 11.915 -29.578 1.00 42.17 H +ATOM 4148 HE3 MET A1148 -13.979 10.989 -28.953 1.00 42.17 H +ATOM 4149 N LYS A1149 -17.582 15.573 -26.876 1.00 27.88 N +ATOM 4150 CA LYS A1149 -17.130 16.935 -26.580 1.00 27.39 C +ATOM 4151 C LYS A1149 -17.905 17.607 -25.433 1.00 30.73 C +ATOM 4152 O LYS A1149 -17.326 18.465 -24.768 1.00 30.19 O +ATOM 4153 CB LYS A1149 -17.162 17.805 -27.853 1.00 30.13 C +ATOM 4154 CG LYS A1149 -16.053 17.452 -28.862 1.00 40.57 C +ATOM 4155 CD LYS A1149 -15.841 18.515 -29.953 1.00 49.92 C +ATOM 4156 CE LYS A1149 -15.134 19.786 -29.445 1.00 55.31 C +ATOM 4157 NZ LYS A1149 -14.832 20.722 -30.541 1.00 61.18 N1+ +ATOM 4158 H LYS A1149 -18.155 15.461 -27.702 1.00 27.88 H +ATOM 4159 HA LYS A1149 -16.093 16.870 -26.251 1.00 27.39 H +ATOM 4160 HB3 LYS A1149 -17.030 18.845 -27.556 1.00 30.13 H +ATOM 4161 HB2 LYS A1149 -18.142 17.757 -28.328 1.00 30.13 H +ATOM 4162 HG3 LYS A1149 -16.291 16.501 -29.338 1.00 40.57 H +ATOM 4163 HG2 LYS A1149 -15.109 17.292 -28.343 1.00 40.57 H +ATOM 4164 HD3 LYS A1149 -16.806 18.775 -30.392 1.00 49.92 H +ATOM 4165 HD2 LYS A1149 -15.252 18.074 -30.755 1.00 49.92 H +ATOM 4166 HE3 LYS A1149 -14.195 19.523 -28.961 1.00 55.31 H +ATOM 4167 HE2 LYS A1149 -15.743 20.306 -28.706 1.00 55.31 H +ATOM 4168 HZ1 LYS A1149 -14.350 21.529 -30.170 1.00 61.18 H +ATOM 4169 HZ2 LYS A1149 -14.244 20.266 -31.224 1.00 61.18 H +ATOM 4170 HZ3 LYS A1149 -15.692 21.018 -30.980 1.00 61.18 H +ATOM 4171 N ASN A1150 -19.163 17.196 -25.190 1.00 27.52 N +ATOM 4172 CA ASN A1150 -19.949 17.609 -24.024 1.00 27.53 C +ATOM 4173 C ASN A1150 -19.480 16.886 -22.743 1.00 29.61 C +ATOM 4174 O ASN A1150 -19.524 17.482 -21.669 1.00 29.79 O +ATOM 4175 CB ASN A1150 -21.455 17.407 -24.311 1.00 28.97 C +ATOM 4176 CG ASN A1150 -22.392 17.990 -23.243 1.00 41.34 C +ATOM 4177 OD1 ASN A1150 -23.281 17.293 -22.759 1.00 34.75 O +ATOM 4178 ND2 ASN A1150 -22.208 19.260 -22.873 1.00 35.14 N +ATOM 4179 H ASN A1150 -19.595 16.518 -25.803 1.00 27.52 H +ATOM 4180 HA ASN A1150 -19.776 18.674 -23.872 1.00 27.53 H +ATOM 4181 HB3 ASN A1150 -21.676 16.347 -24.441 1.00 28.97 H +ATOM 4182 HB2 ASN A1150 -21.712 17.892 -25.254 1.00 28.97 H +ATOM 4183 HD22 ASN A1150 -22.797 19.667 -22.161 1.00 35.14 H +ATOM 4184 HD21 ASN A1150 -21.474 19.824 -23.284 1.00 35.14 H +ATOM 4185 N CYS A1151 -18.962 15.654 -22.885 1.00 24.02 N +ATOM 4186 CA CYS A1151 -18.211 14.952 -21.843 1.00 24.87 C +ATOM 4187 C CYS A1151 -16.829 15.586 -21.591 1.00 28.35 C +ATOM 4188 O CYS A1151 -16.266 15.336 -20.531 1.00 26.56 O +ATOM 4189 CB CYS A1151 -18.053 13.451 -22.154 1.00 25.12 C +ATOM 4190 SG CYS A1151 -19.653 12.615 -22.009 1.00 29.56 S +ATOM 4191 H CYS A1151 -18.988 15.208 -23.792 1.00 24.02 H +ATOM 4192 HA CYS A1151 -18.766 15.045 -20.909 1.00 24.87 H +ATOM 4193 HB3 CYS A1151 -17.363 12.975 -21.458 1.00 25.12 H +ATOM 4194 HB2 CYS A1151 -17.655 13.284 -23.153 1.00 25.12 H +ATOM 4195 HG CYS A1151 -20.206 13.197 -23.079 1.00 29.56 H +ATOM 4196 N TRP A1152 -16.324 16.405 -22.531 1.00 24.56 N +ATOM 4197 CA TRP A1152 -15.055 17.120 -22.426 1.00 24.31 C +ATOM 4198 C TRP A1152 -15.242 18.648 -22.343 1.00 28.86 C +ATOM 4199 O TRP A1152 -14.438 19.367 -22.931 1.00 29.11 O +ATOM 4200 CB TRP A1152 -14.133 16.771 -23.615 1.00 23.52 C +ATOM 4201 CG TRP A1152 -13.751 15.354 -23.892 1.00 23.91 C +ATOM 4202 CD1 TRP A1152 -13.461 14.406 -22.974 1.00 26.64 C +ATOM 4203 CD2 TRP A1152 -13.455 14.762 -25.193 1.00 24.07 C +ATOM 4204 NE1 TRP A1152 -13.022 13.270 -23.619 1.00 25.72 N +ATOM 4205 CE2 TRP A1152 -12.998 13.427 -24.990 1.00 26.84 C +ATOM 4206 CE3 TRP A1152 -13.518 15.223 -26.530 1.00 25.78 C +ATOM 4207 CZ2 TRP A1152 -12.627 12.593 -26.059 1.00 25.92 C +ATOM 4208 CZ3 TRP A1152 -13.164 14.392 -27.611 1.00 27.26 C +ATOM 4209 CH2 TRP A1152 -12.719 13.078 -27.375 1.00 27.17 C +ATOM 4210 H TRP A1152 -16.854 16.570 -23.375 1.00 24.56 H +ATOM 4211 HA TRP A1152 -14.544 16.820 -21.513 1.00 24.31 H +ATOM 4212 HB3 TRP A1152 -13.179 17.274 -23.470 1.00 23.52 H +ATOM 4213 HB2 TRP A1152 -14.561 17.173 -24.533 1.00 23.52 H +ATOM 4214 HD1 TRP A1152 -13.541 14.539 -21.905 1.00 26.64 H +ATOM 4215 HE1 TRP A1152 -12.742 12.439 -23.115 1.00 25.72 H +ATOM 4216 HE3 TRP A1152 -13.847 16.232 -26.724 1.00 25.78 H +ATOM 4217 HZ2 TRP A1152 -12.271 11.592 -25.875 1.00 25.92 H +ATOM 4218 HZ3 TRP A1152 -13.224 14.768 -28.622 1.00 27.26 H +ATOM 4219 HH2 TRP A1152 -12.429 12.450 -28.204 1.00 27.17 H +ATOM 4220 N GLU A1153 -16.246 19.168 -21.617 1.00 25.75 N +ATOM 4221 CA GLU A1153 -16.296 20.609 -21.312 1.00 26.82 C +ATOM 4222 C GLU A1153 -15.182 20.967 -20.316 1.00 30.62 C +ATOM 4223 O GLU A1153 -14.998 20.223 -19.354 1.00 26.79 O +ATOM 4224 CB GLU A1153 -17.677 21.013 -20.754 1.00 28.38 C +ATOM 4225 CG GLU A1153 -18.851 20.778 -21.729 1.00 35.13 C +ATOM 4226 CD GLU A1153 -19.019 21.791 -22.872 1.00 54.88 C +ATOM 4227 OE1 GLU A1153 -18.289 22.809 -22.904 1.00 51.30 O +ATOM 4228 OE2 GLU A1153 -19.904 21.522 -23.714 1.00 50.04 O1- +ATOM 4229 H GLU A1153 -16.923 18.572 -21.163 1.00 25.75 H +ATOM 4230 HA GLU A1153 -16.127 21.169 -22.234 1.00 26.82 H +ATOM 4231 HB3 GLU A1153 -17.654 22.057 -20.439 1.00 28.38 H +ATOM 4232 HB2 GLU A1153 -17.877 20.469 -19.835 1.00 28.38 H +ATOM 4233 HG3 GLU A1153 -19.783 20.752 -21.166 1.00 35.13 H +ATOM 4234 HG2 GLU A1153 -18.747 19.794 -22.176 1.00 35.13 H +ATOM 4235 N THR A1154 -14.461 22.078 -20.558 1.00 30.88 N +ATOM 4236 CA THR A1154 -13.407 22.588 -19.666 1.00 31.88 C +ATOM 4237 C THR A1154 -13.958 22.921 -18.266 1.00 35.93 C +ATOM 4238 O THR A1154 -13.336 22.557 -17.269 1.00 35.75 O +ATOM 4239 CB THR A1154 -12.729 23.871 -20.227 1.00 43.66 C +ATOM 4240 OG1 THR A1154 -12.128 23.591 -21.474 1.00 44.97 O +ATOM 4241 CG2 THR A1154 -11.644 24.510 -19.337 1.00 43.44 C +ATOM 4242 H THR A1154 -14.677 22.654 -21.360 1.00 30.88 H +ATOM 4243 HA THR A1154 -12.650 21.808 -19.559 1.00 31.88 H +ATOM 4244 HB THR A1154 -13.497 24.624 -20.416 1.00 43.66 H +ATOM 4245 HG1 THR A1154 -11.564 24.333 -21.708 1.00 44.97 H +ATOM 4246 HG21 THR A1154 -11.164 25.344 -19.848 1.00 43.44 H +ATOM 4247 HG22 THR A1154 -12.053 24.908 -18.408 1.00 43.44 H +ATOM 4248 HG23 THR A1154 -10.866 23.792 -19.078 1.00 43.44 H +ATOM 4249 N GLU A1155 -15.151 23.538 -18.239 1.00 34.13 N +ATOM 4250 CA GLU A1155 -15.947 23.780 -17.043 1.00 35.75 C +ATOM 4251 C GLU A1155 -16.609 22.461 -16.603 1.00 37.89 C +ATOM 4252 O GLU A1155 -17.338 21.854 -17.390 1.00 35.58 O +ATOM 4253 CB GLU A1155 -16.986 24.869 -17.390 1.00 38.82 C +ATOM 4254 CG GLU A1155 -17.759 25.463 -16.192 1.00 56.26 C +ATOM 4255 CD GLU A1155 -17.027 26.559 -15.396 1.00 89.36 C +ATOM 4256 OE1 GLU A1155 -15.794 26.714 -15.553 1.00 94.02 O +ATOM 4257 OE2 GLU A1155 -17.732 27.243 -14.623 1.00 89.74 O1- +ATOM 4258 H GLU A1155 -15.595 23.783 -19.114 1.00 34.13 H +ATOM 4259 HA GLU A1155 -15.285 24.141 -16.255 1.00 35.75 H +ATOM 4260 HB3 GLU A1155 -17.714 24.442 -18.079 1.00 38.82 H +ATOM 4261 HB2 GLU A1155 -16.513 25.671 -17.959 1.00 38.82 H +ATOM 4262 HG3 GLU A1155 -18.060 24.672 -15.505 1.00 56.26 H +ATOM 4263 HG2 GLU A1155 -18.686 25.895 -16.569 1.00 56.26 H +ATOM 4264 N ALA A1156 -16.323 22.039 -15.361 1.00 35.19 N +ATOM 4265 CA ALA A1156 -16.768 20.764 -14.791 1.00 35.22 C +ATOM 4266 C ALA A1156 -18.290 20.628 -14.624 1.00 38.77 C +ATOM 4267 O ALA A1156 -18.808 19.521 -14.768 1.00 37.90 O +ATOM 4268 CB ALA A1156 -16.050 20.537 -13.452 1.00 36.33 C +ATOM 4269 H ALA A1156 -15.714 22.596 -14.779 1.00 35.19 H +ATOM 4270 HA ALA A1156 -16.460 19.979 -15.480 1.00 35.22 H +ATOM 4271 HB1 ALA A1156 -16.336 19.585 -13.003 1.00 36.33 H +ATOM 4272 HB2 ALA A1156 -14.968 20.521 -13.586 1.00 36.33 H +ATOM 4273 HB3 ALA A1156 -16.283 21.324 -12.734 1.00 36.33 H +ATOM 4274 N SER A1157 -18.973 21.752 -14.350 1.00 35.61 N +ATOM 4275 CA SER A1157 -20.425 21.838 -14.187 1.00 35.08 C +ATOM 4276 C SER A1157 -21.220 21.658 -15.496 1.00 37.46 C +ATOM 4277 O SER A1157 -22.380 21.252 -15.426 1.00 37.36 O +ATOM 4278 CB SER A1157 -20.758 23.166 -13.474 1.00 40.33 C +ATOM 4279 OG SER A1157 -20.526 24.290 -14.302 1.00 48.92 O +ATOM 4280 H SER A1157 -18.473 22.627 -14.268 1.00 35.61 H +ATOM 4281 HA SER A1157 -20.722 21.028 -13.518 1.00 35.08 H +ATOM 4282 HB3 SER A1157 -20.175 23.270 -12.559 1.00 40.33 H +ATOM 4283 HB2 SER A1157 -21.808 23.175 -13.177 1.00 40.33 H +ATOM 4284 HG SER A1157 -20.663 25.089 -13.787 1.00 48.92 H +ATOM 4285 N PHE A1158 -20.594 21.943 -16.652 1.00 32.83 N +ATOM 4286 CA PHE A1158 -21.211 21.817 -17.977 1.00 32.10 C +ATOM 4287 C PHE A1158 -21.235 20.368 -18.506 1.00 33.92 C +ATOM 4288 O PHE A1158 -21.989 20.095 -19.440 1.00 31.85 O +ATOM 4289 CB PHE A1158 -20.492 22.746 -18.982 1.00 33.90 C +ATOM 4290 CG PHE A1158 -20.572 24.255 -18.779 1.00 37.34 C +ATOM 4291 CD1 PHE A1158 -21.350 24.854 -17.761 1.00 41.32 C +ATOM 4292 CD2 PHE A1158 -19.860 25.088 -19.667 1.00 39.43 C +ATOM 4293 CE1 PHE A1158 -21.376 26.237 -17.629 1.00 43.51 C +ATOM 4294 CE2 PHE A1158 -19.899 26.468 -19.518 1.00 43.26 C +ATOM 4295 CZ PHE A1158 -20.651 27.039 -18.500 1.00 42.52 C +ATOM 4296 H PHE A1158 -19.640 22.276 -16.633 1.00 32.83 H +ATOM 4297 HA PHE A1158 -22.254 22.132 -17.914 1.00 32.10 H +ATOM 4298 HB3 PHE A1158 -20.865 22.551 -19.989 1.00 33.90 H +ATOM 4299 HB2 PHE A1158 -19.434 22.486 -19.005 1.00 33.90 H +ATOM 4300 HD1 PHE A1158 -21.924 24.259 -17.068 1.00 41.32 H +ATOM 4301 HD2 PHE A1158 -19.272 24.652 -20.462 1.00 39.43 H +ATOM 4302 HE1 PHE A1158 -21.961 26.689 -16.842 1.00 43.51 H +ATOM 4303 HE2 PHE A1158 -19.341 27.098 -20.195 1.00 43.26 H +ATOM 4304 HZ PHE A1158 -20.675 28.113 -18.387 1.00 42.52 H +ATOM 4305 N ARG A1159 -20.427 19.471 -17.910 1.00 27.94 N +ATOM 4306 CA ARG A1159 -20.374 18.048 -18.252 1.00 27.11 C +ATOM 4307 C ARG A1159 -21.594 17.292 -17.675 1.00 29.97 C +ATOM 4308 O ARG A1159 -21.952 17.544 -16.523 1.00 28.45 O +ATOM 4309 CB ARG A1159 -19.051 17.442 -17.730 1.00 27.28 C +ATOM 4310 CG ARG A1159 -17.798 18.119 -18.323 1.00 37.58 C +ATOM 4311 CD ARG A1159 -16.482 17.351 -18.117 1.00 43.51 C +ATOM 4312 NE ARG A1159 -16.002 17.327 -16.729 1.00 43.50 N +ATOM 4313 CZ ARG A1159 -14.958 17.974 -16.179 1.00 45.54 C +ATOM 4314 NH1 ARG A1159 -14.215 18.876 -16.833 1.00 36.88 N +ATOM 4315 NH2 ARG A1159 -14.641 17.690 -14.916 1.00 30.01 N1+ +ATOM 4316 H ARG A1159 -19.846 19.768 -17.138 1.00 27.94 H +ATOM 4317 HA ARG A1159 -20.362 18.001 -19.337 1.00 27.11 H +ATOM 4318 HB3 ARG A1159 -19.028 16.386 -17.997 1.00 27.28 H +ATOM 4319 HB2 ARG A1159 -19.015 17.480 -16.640 1.00 27.28 H +ATOM 4320 HG3 ARG A1159 -17.708 19.088 -17.830 1.00 37.58 H +ATOM 4321 HG2 ARG A1159 -17.924 18.323 -19.385 1.00 37.58 H +ATOM 4322 HD3 ARG A1159 -15.725 17.616 -18.853 1.00 43.51 H +ATOM 4323 HD2 ARG A1159 -16.695 16.297 -18.284 1.00 43.51 H +ATOM 4324 HE ARG A1159 -16.486 16.664 -16.140 1.00 43.50 H +ATOM 4325 HH12 ARG A1159 -13.441 19.331 -16.367 1.00 36.88 H +ATOM 4326 HH11 ARG A1159 -14.469 19.165 -17.771 1.00 36.88 H +ATOM 4327 HH22 ARG A1159 -13.824 18.111 -14.482 1.00 30.01 H +ATOM 4328 HH21 ARG A1159 -15.165 17.001 -14.399 1.00 30.01 H +ATOM 4329 N PRO A1160 -22.221 16.392 -18.470 1.00 26.80 N +ATOM 4330 CA PRO A1160 -23.397 15.617 -18.029 1.00 26.98 C +ATOM 4331 C PRO A1160 -23.014 14.521 -17.020 1.00 32.02 C +ATOM 4332 O PRO A1160 -22.022 13.831 -17.238 1.00 31.35 O +ATOM 4333 CB PRO A1160 -23.923 15.012 -19.343 1.00 28.34 C +ATOM 4334 CG PRO A1160 -22.686 14.822 -20.207 1.00 31.76 C +ATOM 4335 CD PRO A1160 -21.819 16.017 -19.828 1.00 27.47 C +ATOM 4336 HA PRO A1160 -24.153 16.271 -17.589 1.00 26.98 H +ATOM 4337 HB3 PRO A1160 -24.596 15.724 -19.822 1.00 28.34 H +ATOM 4338 HB2 PRO A1160 -24.478 14.083 -19.208 1.00 28.34 H +ATOM 4339 HG3 PRO A1160 -22.903 14.769 -21.274 1.00 31.76 H +ATOM 4340 HG2 PRO A1160 -22.180 13.897 -19.926 1.00 31.76 H +ATOM 4341 HD2 PRO A1160 -20.761 15.764 -19.895 1.00 27.47 H +ATOM 4342 HD3 PRO A1160 -22.020 16.858 -20.489 1.00 27.47 H +ATOM 4343 N THR A1161 -23.814 14.345 -15.957 1.00 29.10 N +ATOM 4344 CA THR A1161 -23.652 13.240 -15.002 1.00 28.91 C +ATOM 4345 C THR A1161 -23.861 11.864 -15.675 1.00 29.63 C +ATOM 4346 O THR A1161 -24.483 11.791 -16.736 1.00 26.66 O +ATOM 4347 CB THR A1161 -24.629 13.371 -13.794 1.00 34.86 C +ATOM 4348 OG1 THR A1161 -25.931 12.861 -14.023 1.00 34.53 O +ATOM 4349 CG2 THR A1161 -24.712 14.783 -13.194 1.00 35.90 C +ATOM 4350 H THR A1161 -24.640 14.917 -15.842 1.00 29.10 H +ATOM 4351 HA THR A1161 -22.629 13.277 -14.622 1.00 28.91 H +ATOM 4352 HB THR A1161 -24.231 12.737 -13.003 1.00 34.86 H +ATOM 4353 HG1 THR A1161 -26.500 13.136 -13.300 1.00 34.53 H +ATOM 4354 HG21 THR A1161 -25.309 14.789 -12.282 1.00 35.90 H +ATOM 4355 HG22 THR A1161 -23.720 15.157 -12.941 1.00 35.90 H +ATOM 4356 HG23 THR A1161 -25.167 15.490 -13.887 1.00 35.90 H +ATOM 4357 N PHE A1162 -23.360 10.790 -15.043 1.00 26.26 N +ATOM 4358 CA PHE A1162 -23.567 9.421 -15.523 1.00 25.89 C +ATOM 4359 C PHE A1162 -25.039 8.973 -15.581 1.00 30.07 C +ATOM 4360 O PHE A1162 -25.374 8.179 -16.456 1.00 29.53 O +ATOM 4361 CB PHE A1162 -22.695 8.428 -14.737 1.00 27.11 C +ATOM 4362 CG PHE A1162 -21.246 8.403 -15.177 1.00 25.98 C +ATOM 4363 CD1 PHE A1162 -20.908 7.834 -16.419 1.00 26.41 C +ATOM 4364 CD2 PHE A1162 -20.244 9.037 -14.422 1.00 27.86 C +ATOM 4365 CE1 PHE A1162 -19.588 7.803 -16.839 1.00 26.21 C +ATOM 4366 CE2 PHE A1162 -18.927 9.006 -14.859 1.00 29.34 C +ATOM 4367 CZ PHE A1162 -18.598 8.372 -16.051 1.00 25.75 C +ATOM 4368 H PHE A1162 -22.848 10.901 -14.177 1.00 26.26 H +ATOM 4369 HA PHE A1162 -23.227 9.402 -16.560 1.00 25.89 H +ATOM 4370 HB3 PHE A1162 -23.071 7.415 -14.876 1.00 27.11 H +ATOM 4371 HB2 PHE A1162 -22.752 8.625 -13.665 1.00 27.11 H +ATOM 4372 HD1 PHE A1162 -21.686 7.418 -17.035 1.00 26.41 H +ATOM 4373 HD2 PHE A1162 -20.500 9.535 -13.501 1.00 27.86 H +ATOM 4374 HE1 PHE A1162 -19.337 7.332 -17.777 1.00 26.21 H +ATOM 4375 HE2 PHE A1162 -18.155 9.478 -14.274 1.00 29.34 H +ATOM 4376 HZ PHE A1162 -17.571 8.335 -16.375 1.00 25.75 H +ATOM 4377 N GLU A1163 -25.894 9.534 -14.707 1.00 27.87 N +ATOM 4378 CA GLU A1163 -27.346 9.350 -14.739 1.00 28.69 C +ATOM 4379 C GLU A1163 -28.038 10.077 -15.908 1.00 33.26 C +ATOM 4380 O GLU A1163 -29.085 9.602 -16.347 1.00 32.51 O +ATOM 4381 CB GLU A1163 -27.962 9.764 -13.390 1.00 31.37 C +ATOM 4382 CG GLU A1163 -27.490 8.882 -12.211 1.00 44.54 C +ATOM 4383 CD GLU A1163 -28.127 9.201 -10.847 1.00 68.84 C +ATOM 4384 OE1 GLU A1163 -28.908 10.174 -10.748 1.00 67.02 O +ATOM 4385 OE2 GLU A1163 -27.806 8.447 -9.902 1.00 62.94 O1- +ATOM 4386 H GLU A1163 -25.547 10.194 -14.026 1.00 27.87 H +ATOM 4387 HA GLU A1163 -27.542 8.285 -14.875 1.00 28.69 H +ATOM 4388 HB3 GLU A1163 -29.050 9.721 -13.462 1.00 31.37 H +ATOM 4389 HB2 GLU A1163 -27.714 10.807 -13.186 1.00 31.37 H +ATOM 4390 HG3 GLU A1163 -26.408 8.962 -12.102 1.00 44.54 H +ATOM 4391 HG2 GLU A1163 -27.698 7.837 -12.445 1.00 44.54 H +ATOM 4392 N ASN A1164 -27.449 11.179 -16.409 1.00 30.86 N +ATOM 4393 CA ASN A1164 -27.908 11.875 -17.620 1.00 30.74 C +ATOM 4394 C ASN A1164 -27.516 11.113 -18.898 1.00 32.00 C +ATOM 4395 O ASN A1164 -28.287 11.126 -19.856 1.00 31.36 O +ATOM 4396 CB ASN A1164 -27.348 13.320 -17.705 1.00 30.05 C +ATOM 4397 CG ASN A1164 -27.652 14.240 -16.517 1.00 41.44 C +ATOM 4398 OD1 ASN A1164 -26.817 15.065 -16.152 1.00 30.45 O +ATOM 4399 ND2 ASN A1164 -28.841 14.131 -15.920 1.00 30.02 N +ATOM 4400 H ASN A1164 -26.595 11.524 -15.991 1.00 30.86 H +ATOM 4401 HA ASN A1164 -28.998 11.928 -17.609 1.00 30.74 H +ATOM 4402 HB3 ASN A1164 -27.742 13.810 -18.597 1.00 30.05 H +ATOM 4403 HB2 ASN A1164 -26.267 13.293 -17.837 1.00 30.05 H +ATOM 4404 HD22 ASN A1164 -29.069 14.730 -15.140 1.00 30.02 H +ATOM 4405 HD21 ASN A1164 -29.517 13.450 -16.236 1.00 30.02 H +ATOM 4406 N LEU A1165 -26.337 10.468 -18.889 1.00 27.37 N +ATOM 4407 CA LEU A1165 -25.768 9.744 -20.027 1.00 26.17 C +ATOM 4408 C LEU A1165 -26.479 8.418 -20.351 1.00 30.32 C +ATOM 4409 O LEU A1165 -26.493 8.045 -21.521 1.00 29.57 O +ATOM 4410 CB LEU A1165 -24.263 9.504 -19.775 1.00 24.98 C +ATOM 4411 CG LEU A1165 -23.389 10.772 -19.906 1.00 27.47 C +ATOM 4412 CD1 LEU A1165 -21.997 10.566 -19.268 1.00 26.17 C +ATOM 4413 CD2 LEU A1165 -23.311 11.258 -21.373 1.00 28.90 C +ATOM 4414 H LEU A1165 -25.757 10.519 -18.062 1.00 27.37 H +ATOM 4415 HA LEU A1165 -25.881 10.377 -20.909 1.00 26.17 H +ATOM 4416 HB3 LEU A1165 -23.878 8.755 -20.467 1.00 24.98 H +ATOM 4417 HB2 LEU A1165 -24.142 9.070 -18.782 1.00 24.98 H +ATOM 4418 HG LEU A1165 -23.869 11.566 -19.334 1.00 27.47 H +ATOM 4419 HD11 LEU A1165 -21.177 10.767 -19.956 1.00 26.17 H +ATOM 4420 HD12 LEU A1165 -21.865 11.231 -18.414 1.00 26.17 H +ATOM 4421 HD13 LEU A1165 -21.858 9.548 -18.902 1.00 26.17 H +ATOM 4422 HD21 LEU A1165 -22.290 11.333 -21.743 1.00 28.90 H +ATOM 4423 HD22 LEU A1165 -23.836 10.591 -22.057 1.00 28.90 H +ATOM 4424 HD23 LEU A1165 -23.764 12.244 -21.476 1.00 28.90 H +ATOM 4425 N ILE A1166 -27.052 7.739 -19.342 1.00 27.97 N +ATOM 4426 CA ILE A1166 -27.752 6.454 -19.486 1.00 28.85 C +ATOM 4427 C ILE A1166 -28.955 6.469 -20.465 1.00 33.75 C +ATOM 4428 O ILE A1166 -28.913 5.685 -21.413 1.00 32.47 O +ATOM 4429 CB ILE A1166 -28.157 5.861 -18.100 1.00 32.86 C +ATOM 4430 CG1 ILE A1166 -26.903 5.393 -17.337 1.00 32.40 C +ATOM 4431 CG2 ILE A1166 -29.187 4.708 -18.134 1.00 34.79 C +ATOM 4432 CD1 ILE A1166 -27.110 5.273 -15.822 1.00 41.27 C +ATOM 4433 H ILE A1166 -26.987 8.106 -18.402 1.00 27.97 H +ATOM 4434 HA ILE A1166 -27.019 5.770 -19.919 1.00 28.85 H +ATOM 4435 HB ILE A1166 -28.593 6.670 -17.515 1.00 32.86 H +ATOM 4436 HG13 ILE A1166 -26.074 6.072 -17.516 1.00 32.40 H +ATOM 4437 HG12 ILE A1166 -26.563 4.442 -17.740 1.00 32.40 H +ATOM 4438 HG21 ILE A1166 -29.378 4.317 -17.135 1.00 34.79 H +ATOM 4439 HG22 ILE A1166 -30.154 5.020 -18.527 1.00 34.79 H +ATOM 4440 HG23 ILE A1166 -28.822 3.881 -18.743 1.00 34.79 H +ATOM 4441 HD11 ILE A1166 -26.159 5.378 -15.306 1.00 41.27 H +ATOM 4442 HD12 ILE A1166 -27.777 6.044 -15.439 1.00 41.27 H +ATOM 4443 HD13 ILE A1166 -27.529 4.306 -15.548 1.00 41.27 H +ATOM 4444 N PRO A1167 -29.977 7.345 -20.278 1.00 32.13 N +ATOM 4445 CA PRO A1167 -31.120 7.422 -21.211 1.00 32.58 C +ATOM 4446 C PRO A1167 -30.770 7.948 -22.617 1.00 34.66 C +ATOM 4447 O PRO A1167 -31.437 7.557 -23.575 1.00 34.80 O +ATOM 4448 CB PRO A1167 -32.132 8.328 -20.492 1.00 35.43 C +ATOM 4449 CG PRO A1167 -31.283 9.200 -19.584 1.00 39.58 C +ATOM 4450 CD PRO A1167 -30.181 8.247 -19.143 1.00 34.49 C +ATOM 4451 HA PRO A1167 -31.559 6.430 -21.330 1.00 32.58 H +ATOM 4452 HB3 PRO A1167 -32.801 7.713 -19.887 1.00 35.43 H +ATOM 4453 HB2 PRO A1167 -32.756 8.917 -21.167 1.00 35.43 H +ATOM 4454 HG3 PRO A1167 -31.837 9.635 -18.752 1.00 39.58 H +ATOM 4455 HG2 PRO A1167 -30.851 10.017 -20.164 1.00 39.58 H +ATOM 4456 HD2 PRO A1167 -29.294 8.802 -18.851 1.00 34.49 H +ATOM 4457 HD3 PRO A1167 -30.518 7.664 -18.286 1.00 34.49 H +ATOM 4458 N ILE A1168 -29.721 8.784 -22.721 1.00 31.51 N +ATOM 4459 CA ILE A1168 -29.197 9.291 -23.990 1.00 32.13 C +ATOM 4460 C ILE A1168 -28.511 8.173 -24.804 1.00 34.20 C +ATOM 4461 O ILE A1168 -28.800 8.046 -25.991 1.00 33.26 O +ATOM 4462 CB ILE A1168 -28.206 10.479 -23.784 1.00 35.61 C +ATOM 4463 CG1 ILE A1168 -28.912 11.681 -23.112 1.00 36.57 C +ATOM 4464 CG2 ILE A1168 -27.513 10.947 -25.085 1.00 37.22 C +ATOM 4465 CD1 ILE A1168 -27.951 12.768 -22.603 1.00 41.21 C +ATOM 4466 H ILE A1168 -29.223 9.068 -21.889 1.00 31.51 H +ATOM 4467 HA ILE A1168 -30.042 9.657 -24.577 1.00 32.13 H +ATOM 4468 HB ILE A1168 -27.424 10.141 -23.102 1.00 35.61 H +ATOM 4469 HG13 ILE A1168 -29.516 11.348 -22.268 1.00 36.57 H +ATOM 4470 HG12 ILE A1168 -29.617 12.126 -23.815 1.00 36.57 H +ATOM 4471 HG21 ILE A1168 -26.866 11.805 -24.906 1.00 37.22 H +ATOM 4472 HG22 ILE A1168 -26.882 10.174 -25.523 1.00 37.22 H +ATOM 4473 HG23 ILE A1168 -28.246 11.241 -25.836 1.00 37.22 H +ATOM 4474 HD11 ILE A1168 -28.388 13.310 -21.764 1.00 41.21 H +ATOM 4475 HD12 ILE A1168 -27.006 12.345 -22.261 1.00 41.21 H +ATOM 4476 HD13 ILE A1168 -27.730 13.496 -23.383 1.00 41.21 H +ATOM 4477 N LEU A1169 -27.657 7.367 -24.148 1.00 29.74 N +ATOM 4478 CA LEU A1169 -26.953 6.231 -24.752 1.00 29.80 C +ATOM 4479 C LEU A1169 -27.868 5.035 -25.075 1.00 35.11 C +ATOM 4480 O LEU A1169 -27.541 4.291 -25.998 1.00 36.14 O +ATOM 4481 CB LEU A1169 -25.764 5.817 -23.863 1.00 29.09 C +ATOM 4482 CG LEU A1169 -24.570 6.797 -23.947 1.00 32.75 C +ATOM 4483 CD1 LEU A1169 -23.576 6.567 -22.797 1.00 32.66 C +ATOM 4484 CD2 LEU A1169 -23.872 6.754 -25.325 1.00 36.03 C +ATOM 4485 H LEU A1169 -27.459 7.539 -23.171 1.00 29.74 H +ATOM 4486 HA LEU A1169 -26.553 6.569 -25.706 1.00 29.80 H +ATOM 4487 HB3 LEU A1169 -25.403 4.828 -24.147 1.00 29.09 H +ATOM 4488 HB2 LEU A1169 -26.113 5.716 -22.834 1.00 29.09 H +ATOM 4489 HG LEU A1169 -24.962 7.806 -23.809 1.00 32.75 H +ATOM 4490 HD11 LEU A1169 -23.204 7.517 -22.414 1.00 32.66 H +ATOM 4491 HD12 LEU A1169 -24.032 6.040 -21.959 1.00 32.66 H +ATOM 4492 HD13 LEU A1169 -22.715 5.980 -23.111 1.00 32.66 H +ATOM 4493 HD21 LEU A1169 -22.786 6.700 -25.243 1.00 36.03 H +ATOM 4494 HD22 LEU A1169 -24.191 5.896 -25.919 1.00 36.03 H +ATOM 4495 HD23 LEU A1169 -24.104 7.649 -25.902 1.00 36.03 H +ATOM 4496 N LYS A1170 -29.006 4.898 -24.370 1.00 32.29 N +ATOM 4497 CA LYS A1170 -30.090 3.969 -24.711 1.00 33.11 C +ATOM 4498 C LYS A1170 -30.806 4.351 -26.018 1.00 37.39 C +ATOM 4499 O LYS A1170 -31.069 3.467 -26.832 1.00 37.67 O +ATOM 4500 CB LYS A1170 -31.093 3.872 -23.540 1.00 37.22 C +ATOM 4501 CG LYS A1170 -30.590 2.975 -22.401 1.00 43.25 C +ATOM 4502 CD LYS A1170 -31.470 2.998 -21.144 1.00 49.41 C +ATOM 4503 CE LYS A1170 -30.974 1.985 -20.097 1.00 57.38 C +ATOM 4504 NZ LYS A1170 -31.740 2.055 -18.841 1.00 64.71 N1+ +ATOM 4505 H LYS A1170 -29.184 5.523 -23.595 1.00 32.29 H +ATOM 4506 HA LYS A1170 -29.644 2.984 -24.863 1.00 33.11 H +ATOM 4507 HB3 LYS A1170 -32.034 3.447 -23.892 1.00 37.22 H +ATOM 4508 HB2 LYS A1170 -31.334 4.868 -23.169 1.00 37.22 H +ATOM 4509 HG3 LYS A1170 -29.577 3.265 -22.127 1.00 43.25 H +ATOM 4510 HG2 LYS A1170 -30.528 1.952 -22.771 1.00 43.25 H +ATOM 4511 HD3 LYS A1170 -32.504 2.781 -21.417 1.00 49.41 H +ATOM 4512 HD2 LYS A1170 -31.462 4.005 -20.723 1.00 49.41 H +ATOM 4513 HE3 LYS A1170 -29.922 2.162 -19.870 1.00 57.38 H +ATOM 4514 HE2 LYS A1170 -31.042 0.971 -20.491 1.00 57.38 H +ATOM 4515 HZ1 LYS A1170 -32.711 1.842 -19.019 1.00 64.71 H +ATOM 4516 HZ2 LYS A1170 -31.359 1.382 -18.189 1.00 64.71 H +ATOM 4517 HZ3 LYS A1170 -31.661 2.981 -18.446 1.00 64.71 H +ATOM 4518 N THR A1171 -31.080 5.655 -26.201 1.00 34.80 N +ATOM 4519 CA THR A1171 -31.719 6.212 -27.397 1.00 35.33 C +ATOM 4520 C THR A1171 -30.788 6.195 -28.628 1.00 39.05 C +ATOM 4521 O THR A1171 -31.253 5.919 -29.734 1.00 39.67 O +ATOM 4522 CB THR A1171 -32.191 7.672 -27.151 1.00 44.81 C +ATOM 4523 OG1 THR A1171 -33.101 7.689 -26.068 1.00 44.59 O +ATOM 4524 CG2 THR A1171 -32.883 8.357 -28.345 1.00 42.98 C +ATOM 4525 H THR A1171 -30.820 6.319 -25.485 1.00 34.80 H +ATOM 4526 HA THR A1171 -32.595 5.603 -27.627 1.00 35.33 H +ATOM 4527 HB THR A1171 -31.339 8.285 -26.854 1.00 44.81 H +ATOM 4528 HG1 THR A1171 -32.626 7.474 -25.260 1.00 44.59 H +ATOM 4529 HG21 THR A1171 -33.280 9.332 -28.059 1.00 42.98 H +ATOM 4530 HG22 THR A1171 -32.195 8.528 -29.174 1.00 42.98 H +ATOM 4531 HG23 THR A1171 -33.714 7.757 -28.717 1.00 42.98 H +ATOM 4532 N VAL A1172 -29.488 6.450 -28.405 1.00 34.64 N +ATOM 4533 CA VAL A1172 -28.428 6.379 -29.411 1.00 35.04 C +ATOM 4534 C VAL A1172 -28.131 4.928 -29.852 1.00 37.21 C +ATOM 4535 O VAL A1172 -27.946 4.703 -31.046 1.00 35.63 O +ATOM 4536 CB VAL A1172 -27.143 7.095 -28.894 1.00 39.11 C +ATOM 4537 CG1 VAL A1172 -25.816 6.711 -29.572 1.00 39.01 C +ATOM 4538 CG2 VAL A1172 -27.317 8.624 -28.944 1.00 39.06 C +ATOM 4539 H VAL A1172 -29.190 6.697 -27.470 1.00 34.64 H +ATOM 4540 HA VAL A1172 -28.779 6.913 -30.296 1.00 35.04 H +ATOM 4541 HB VAL A1172 -27.028 6.831 -27.845 1.00 39.11 H +ATOM 4542 HG11 VAL A1172 -24.998 7.328 -29.201 1.00 39.01 H +ATOM 4543 HG12 VAL A1172 -25.545 5.679 -29.353 1.00 39.01 H +ATOM 4544 HG13 VAL A1172 -25.866 6.836 -30.653 1.00 39.01 H +ATOM 4545 HG21 VAL A1172 -26.471 9.134 -28.481 1.00 39.06 H +ATOM 4546 HG22 VAL A1172 -27.395 8.979 -29.973 1.00 39.06 H +ATOM 4547 HG23 VAL A1172 -28.216 8.947 -28.419 1.00 39.06 H +ATOM 4548 N HIS A1173 -28.162 3.964 -28.912 1.00 33.86 N +ATOM 4549 CA HIS A1173 -28.085 2.526 -29.202 1.00 34.98 C +ATOM 4550 C HIS A1173 -29.269 2.038 -30.064 1.00 39.49 C +ATOM 4551 O HIS A1173 -29.039 1.312 -31.030 1.00 38.50 O +ATOM 4552 CB HIS A1173 -27.958 1.728 -27.884 1.00 35.81 C +ATOM 4553 CG HIS A1173 -28.057 0.227 -28.027 1.00 39.76 C +ATOM 4554 ND1 HIS A1173 -27.140 -0.524 -28.739 1.00 41.19 N +ATOM 4555 CD2 HIS A1173 -28.997 -0.673 -27.574 1.00 42.70 C +ATOM 4556 CE1 HIS A1173 -27.550 -1.794 -28.700 1.00 41.61 C +ATOM 4557 NE2 HIS A1173 -28.672 -1.960 -28.011 1.00 43.01 N +ATOM 4558 H HIS A1173 -28.301 4.214 -27.942 1.00 33.86 H +ATOM 4559 HA HIS A1173 -27.175 2.355 -29.781 1.00 34.98 H +ATOM 4560 HB3 HIS A1173 -28.731 2.043 -27.182 1.00 35.81 H +ATOM 4561 HB2 HIS A1173 -27.004 1.956 -27.407 1.00 35.81 H +ATOM 4562 HD1 HIS A1173 -26.297 -0.188 -29.189 1.00 41.19 H +ATOM 4563 HD2 HIS A1173 -29.883 -0.493 -26.984 1.00 42.70 H +ATOM 4564 HE1 HIS A1173 -27.015 -2.605 -29.172 1.00 41.61 H +ATOM 4565 N GLU A1174 -30.492 2.486 -29.721 1.00 37.68 N +ATOM 4566 CA GLU A1174 -31.734 2.245 -30.465 1.00 39.70 C +ATOM 4567 C GLU A1174 -31.714 2.755 -31.917 1.00 42.94 C +ATOM 4568 O GLU A1174 -32.288 2.096 -32.783 1.00 44.72 O +ATOM 4569 CB GLU A1174 -32.928 2.853 -29.690 1.00 42.32 C +ATOM 4570 CG GLU A1174 -33.590 1.874 -28.695 1.00 60.01 C +ATOM 4571 CD GLU A1174 -34.476 0.787 -29.333 1.00 92.87 C +ATOM 4572 OE1 GLU A1174 -34.823 0.901 -30.531 1.00 94.43 O +ATOM 4573 OE2 GLU A1174 -34.787 -0.181 -28.607 1.00 90.73 O1- +ATOM 4574 H GLU A1174 -30.587 3.064 -28.897 1.00 37.68 H +ATOM 4575 HA GLU A1174 -31.865 1.164 -30.520 1.00 39.70 H +ATOM 4576 HB3 GLU A1174 -33.678 3.270 -30.365 1.00 42.32 H +ATOM 4577 HB2 GLU A1174 -32.584 3.713 -29.118 1.00 42.32 H +ATOM 4578 HG3 GLU A1174 -34.218 2.444 -28.008 1.00 60.01 H +ATOM 4579 HG2 GLU A1174 -32.821 1.404 -28.079 1.00 60.01 H +ATOM 4580 N LYS A1175 -31.049 3.898 -32.157 1.00 37.93 N +ATOM 4581 CA LYS A1175 -30.916 4.516 -33.475 1.00 37.53 C +ATOM 4582 C LYS A1175 -30.057 3.689 -34.451 1.00 41.18 C +ATOM 4583 O LYS A1175 -30.457 3.538 -35.605 1.00 39.68 O +ATOM 4584 CB LYS A1175 -30.394 5.962 -33.306 1.00 38.66 C +ATOM 4585 CG LYS A1175 -30.164 6.728 -34.623 1.00 48.52 C +ATOM 4586 CD LYS A1175 -29.752 8.193 -34.396 1.00 57.93 C +ATOM 4587 CE LYS A1175 -29.430 8.957 -35.694 1.00 71.38 C +ATOM 4588 NZ LYS A1175 -30.616 9.158 -36.546 1.00 86.87 N1+ +ATOM 4589 H LYS A1175 -30.614 4.388 -31.387 1.00 37.93 H +ATOM 4590 HA LYS A1175 -31.919 4.581 -33.901 1.00 37.53 H +ATOM 4591 HB3 LYS A1175 -29.457 5.952 -32.748 1.00 38.66 H +ATOM 4592 HB2 LYS A1175 -31.102 6.518 -32.690 1.00 38.66 H +ATOM 4593 HG3 LYS A1175 -31.073 6.679 -35.224 1.00 48.52 H +ATOM 4594 HG2 LYS A1175 -29.381 6.240 -35.205 1.00 48.52 H +ATOM 4595 HD3 LYS A1175 -28.873 8.216 -33.751 1.00 57.93 H +ATOM 4596 HD2 LYS A1175 -30.535 8.714 -33.842 1.00 57.93 H +ATOM 4597 HE3 LYS A1175 -28.670 8.427 -36.268 1.00 71.38 H +ATOM 4598 HE2 LYS A1175 -29.017 9.937 -35.450 1.00 71.38 H +ATOM 4599 HZ1 LYS A1175 -31.314 9.681 -36.036 1.00 86.87 H +ATOM 4600 HZ2 LYS A1175 -30.354 9.669 -37.377 1.00 86.87 H +ATOM 4601 HZ3 LYS A1175 -30.995 8.259 -36.810 1.00 86.87 H +ATOM 4602 N TYR A1176 -28.899 3.197 -33.979 1.00 37.88 N +ATOM 4603 CA TYR A1176 -27.885 2.563 -34.828 1.00 38.84 C +ATOM 4604 C TYR A1176 -27.953 1.027 -34.871 1.00 43.27 C +ATOM 4605 O TYR A1176 -27.270 0.452 -35.720 1.00 45.60 O +ATOM 4606 CB TYR A1176 -26.485 3.078 -34.423 1.00 39.66 C +ATOM 4607 CG TYR A1176 -26.296 4.566 -34.678 1.00 42.14 C +ATOM 4608 CD1 TYR A1176 -26.318 5.066 -35.998 1.00 44.87 C +ATOM 4609 CD2 TYR A1176 -26.135 5.463 -33.603 1.00 42.46 C +ATOM 4610 CE1 TYR A1176 -26.218 6.451 -36.234 1.00 44.19 C +ATOM 4611 CE2 TYR A1176 -26.041 6.848 -33.836 1.00 43.50 C +ATOM 4612 CZ TYR A1176 -26.095 7.343 -35.152 1.00 49.64 C +ATOM 4613 OH TYR A1176 -26.038 8.687 -35.378 1.00 54.89 O +ATOM 4614 H TYR A1176 -28.644 3.357 -33.015 1.00 37.88 H +ATOM 4615 HA TYR A1176 -28.048 2.875 -35.861 1.00 38.84 H +ATOM 4616 HB3 TYR A1176 -25.711 2.557 -34.990 1.00 39.66 H +ATOM 4617 HB2 TYR A1176 -26.289 2.852 -33.373 1.00 39.66 H +ATOM 4618 HD1 TYR A1176 -26.433 4.390 -36.832 1.00 44.87 H +ATOM 4619 HD2 TYR A1176 -26.099 5.095 -32.593 1.00 42.46 H +ATOM 4620 HE1 TYR A1176 -26.253 6.827 -37.246 1.00 44.19 H +ATOM 4621 HE2 TYR A1176 -25.937 7.526 -33.001 1.00 43.50 H +ATOM 4622 HH TYR A1176 -25.948 9.201 -34.572 1.00 54.89 H +ATOM 4623 N ARG A1177 -28.762 0.377 -34.010 1.00 37.76 N +ATOM 4624 CA ARG A1177 -28.970 -1.079 -34.048 1.00 53.07 C +ATOM 4625 C ARG A1177 -29.859 -1.518 -35.231 1.00 74.57 C +ATOM 4626 O ARG A1177 -30.571 -0.696 -35.809 1.00 46.90 O +ATOM 4627 CB ARG A1177 -29.511 -1.584 -32.688 1.00 52.87 C +ATOM 4628 CG ARG A1177 -30.992 -1.278 -32.399 1.00 64.39 C +ATOM 4629 CD ARG A1177 -31.506 -1.984 -31.134 1.00 74.69 C +ATOM 4630 NE ARG A1177 -32.971 -1.892 -31.019 1.00 82.78 N +ATOM 4631 CZ ARG A1177 -33.898 -2.624 -31.666 1.00 98.29 C +ATOM 4632 NH1 ARG A1177 -33.573 -3.609 -32.517 1.00 84.15 N +ATOM 4633 NH2 ARG A1177 -35.190 -2.348 -31.453 1.00 87.75 N1+ +ATOM 4634 H ARG A1177 -29.298 0.897 -33.330 1.00 37.76 H +ATOM 4635 HA ARG A1177 -27.992 -1.543 -34.191 1.00 53.07 H +ATOM 4636 HB3 ARG A1177 -28.890 -1.210 -31.874 1.00 52.87 H +ATOM 4637 HB2 ARG A1177 -29.385 -2.667 -32.665 1.00 52.87 H +ATOM 4638 HG3 ARG A1177 -31.654 -1.468 -33.244 1.00 64.39 H +ATOM 4639 HG2 ARG A1177 -31.036 -0.203 -32.231 1.00 64.39 H +ATOM 4640 HD3 ARG A1177 -31.144 -1.423 -30.271 1.00 74.69 H +ATOM 4641 HD2 ARG A1177 -31.122 -2.997 -31.017 1.00 74.69 H +ATOM 4642 HE ARG A1177 -33.313 -1.142 -30.430 1.00 82.78 H +ATOM 4643 HH12 ARG A1177 -34.291 -4.134 -32.995 1.00 84.15 H +ATOM 4644 HH11 ARG A1177 -32.602 -3.818 -32.693 1.00 84.15 H +ATOM 4645 HH22 ARG A1177 -35.920 -2.866 -31.920 1.00 87.75 H +ATOM 4646 HH21 ARG A1177 -35.440 -1.582 -30.838 1.00 87.75 H +HETATM 4647 N NME A1178 -29.823 -2.825 -35.529 1.00 0.00 N +HETATM 4648 C NME A1178 -30.631 -3.440 -36.574 1.00 0.00 C +HETATM 4649 H NME A1178 -29.221 -3.437 -34.999 1.00 0.00 H +HETATM 4650 H1 NME A1178 -30.866 -2.747 -37.383 1.00 0.00 H +HETATM 4651 H2 NME A1178 -30.094 -4.284 -37.007 1.00 0.00 H +HETATM 4652 H3 NME A1178 -31.567 -3.811 -36.156 1.00 0.00 H +TER 4653 NME A1178 +HETATM 4654 O HOH A1318 -4.518 -0.052 -15.607 1.00 36.69 O +HETATM 4655 H1 HOH A1318 -5.515 -0.144 -15.528 1.00 36.69 H +HETATM 4656 H2 HOH A1318 -4.107 -0.409 -14.766 1.00 36.69 H +HETATM 4657 O HOH A1325 -7.204 -8.554 -20.752 1.00 38.47 O +HETATM 4658 H1 HOH A1325 -7.019 -9.479 -20.412 1.00 38.47 H +HETATM 4659 H2 HOH A1325 -6.471 -8.283 -21.383 1.00 38.47 H +CONECT 4654 4655 4656 +CONECT 4655 4654 +CONECT 4656 4654 +CONECT 4657 4658 4659 +CONECT 4658 4657 +CONECT 4659 4657 +END diff --git a/examples/protein-ligand/cli/Tyk2_ligands_shifted.sdf b/examples/protein-ligand/cli/Tyk2_ligands_shifted.sdf deleted file mode 100644 index c58f5466b..000000000 --- a/examples/protein-ligand/cli/Tyk2_ligands_shifted.sdf +++ /dev/null @@ -1,1356 +0,0 @@ -ejm_31 - PyMOL2.3 3D 0 - - 32 33 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2733 40.8508 24.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9512 41.2320 24.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4470 41.4067 26.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 23 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 24 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 25 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 26 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 27 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 29 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 30 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 31 1 0 0 0 0 - 20 32 1 0 0 0 0 -M END -> --9.540000 - -$$$$ -jmc_30 - PyMOL2.3 3D 0 - - 37 39 0 0 1 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 - 32.8430 41.9489 25.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2954 41.7808 24.5339 C 0 0 1 0 0 0 0 0 0 0 0 0 - 34.6923 41.2906 24.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2733 40.8508 24.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9140 42.4995 23.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0115 42.5728 26.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3678 41.5533 26.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0623 40.8098 24.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 27 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 28 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 24 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 29 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 30 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 31 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 32 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 33 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 34 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 25 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 35 1 0 0 0 0 - 21 36 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 26 1 0 0 0 0 - 23 37 3 0 0 0 0 -M END -> --10.940000 - -$$$$ -ejm_50 - PyMOL2.3 3D 0 - - 33 34 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9373 40.9278 24.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5304 41.0672 25.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0996 42.7638 25.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4363 41.7985 25.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 23 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 24 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 25 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 26 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 27 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 29 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 30 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 31 1 0 0 0 0 - 20 33 1 0 0 0 0 - 32 33 1 0 0 0 0 -M END -> --8.980000 - -$$$$ -ejm_46 - PyMOL2.3 3D 0 - - 36 38 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8430 41.9489 25.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2954 41.7808 24.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3105 41.4246 24.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2733 40.8508 24.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9140 42.4995 23.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0115 42.5728 26.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3678 41.5533 26.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 27 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 28 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 24 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 29 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 30 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 31 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 32 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 33 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 34 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 25 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 35 1 0 0 0 0 - 21 36 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 26 1 0 0 0 0 -M END -> --11.310000 - -$$$$ -ejm_55 - PyMOL2.3 3D 0 - - 33 34 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3414 41.8453 25.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0228 42.7683 24.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4532 42.0170 26.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2901 40.7888 25.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2906 41.5153 24.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 21 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 22 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 23 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 25 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 26 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 27 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 28 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 32 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 31 1 0 0 0 0 - 29 32 1 0 0 0 0 - 29 33 1 0 0 0 0 -M END -> --9.210000 - -$$$$ -ejm_43 - PyMOL2.3 3D 0 - - 38 39 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7958 40.9809 23.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4332 41.7475 25.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5304 41.0672 25.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0996 42.7638 25.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7444 41.6758 26.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2744 41.5007 24.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4806 42.0158 23.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5870 40.7482 23.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9473 40.3184 23.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 23 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 24 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 25 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 26 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 27 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 29 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 30 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 31 1 0 0 0 0 - 20 32 1 0 0 0 0 - 22 36 1 0 0 0 0 - 22 37 1 0 0 0 0 - 22 38 1 0 0 0 0 - 31 33 1 0 0 0 0 - 31 34 1 0 0 0 0 - 31 35 1 0 0 0 0 -M END -> --8.260000 - -$$$$ -jmc_28 - PyMOL2.3 3D 0 - - 39 41 0 0 1 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 - 32.8430 41.9489 25.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2954 41.7808 24.5339 C 0 0 1 0 0 0 0 0 0 0 0 0 - 34.6923 41.2906 24.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2733 40.8508 24.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9140 42.4995 23.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0115 42.5728 26.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3678 41.5533 26.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2900 42.0931 23.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1360 40.9766 25.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6677 40.4455 23.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 27 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 28 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 24 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 29 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 30 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 31 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 32 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 33 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 34 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 25 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 35 1 0 0 0 0 - 21 36 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 26 1 0 0 0 0 - 23 37 1 0 0 0 0 - 23 38 1 0 0 0 0 - 23 39 1 0 0 0 0 -M END -> --10.980000 - -$$$$ -ejm_49 - PyMOL2.3 3D 0 - - 39 41 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6099 43.4853 24.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5444 42.5267 23.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9210 41.1980 23.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3631 40.8280 25.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4286 41.7865 26.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0520 43.1152 25.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3140 44.5290 24.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.1970 42.8174 22.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8694 40.4450 23.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7759 41.4958 27.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1035 43.8682 26.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 21 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 22 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 23 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 25 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 26 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 27 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 28 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 32 1 0 0 0 0 - 29 30 2 0 0 0 0 - 29 34 1 0 0 0 0 - 29 35 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 1 0 0 0 0 - 31 32 2 0 0 0 0 - 31 37 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 2 0 0 0 0 - 33 38 1 0 0 0 0 - 34 39 1 0 0 0 0 -M END -> --7.750000 - -$$$$ -ejm_45 - PyMOL2.3 3D 0 - - 39 41 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9373 40.9278 24.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5304 41.0672 25.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0996 42.7638 25.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3797 41.7497 25.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3394 41.4606 26.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7880 41.3125 25.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7340 42.3495 27.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1658 40.5108 27.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4735 42.1053 24.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9053 40.2666 24.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 23 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 24 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 25 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 26 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 27 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 29 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 30 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 31 1 0 0 0 0 - 20 33 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 1 0 0 0 0 - 33 35 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 1 0 0 0 0 - 34 37 1 0 0 0 0 - 35 38 1 0 0 0 0 - 35 39 1 0 0 0 0 -M END -> --9.560000 - -$$$$ -ejm_44 - PyMOL2.3 3D 0 - - 41 42 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7958 40.9809 23.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4332 41.7475 25.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2380 41.1720 26.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0996 42.7638 25.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7444 41.6758 26.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2744 41.5007 24.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4806 42.0158 23.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5870 40.7482 23.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9473 40.3184 23.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9007 42.1872 25.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3973 40.4842 26.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6375 41.1234 27.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 23 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 24 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 25 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 26 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 27 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 29 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 30 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 31 1 0 0 0 0 - 20 32 1 0 0 0 0 - 22 36 1 0 0 0 0 - 22 37 1 0 0 0 0 - 22 38 1 0 0 0 0 - 31 33 1 0 0 0 0 - 31 34 1 0 0 0 0 - 31 35 1 0 0 0 0 - 32 39 1 0 0 0 0 - 32 40 1 0 0 0 0 - 32 41 1 0 0 0 0 -M END -> --7.420000 - -$$$$ -jmc_27 - PyMOL2.3 3D 0 - - 36 38 0 0 1 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 - 32.8430 41.9489 25.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2954 41.7808 24.5339 C 0 0 1 0 0 0 0 0 0 0 0 0 - 34.9671 41.1942 24.2453 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2733 40.8508 24.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9140 42.4995 23.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0115 42.5728 26.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3678 41.5533 26.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 27 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 28 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 24 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 29 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 30 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 31 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 32 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 33 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 34 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 25 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 35 1 0 0 0 0 - 21 36 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 26 1 0 0 0 0 -M END -> -2 - -> --11.280000 - -$$$$ -ejm_48 - PyMOL2.3 3D 0 - - 42 44 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2950 40.8778 24.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3631 40.8280 25.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5693 41.6612 26.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9898 42.2105 26.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0500 42.5765 24.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3066 41.4292 24.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4293 41.0696 27.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8449 42.5118 26.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1914 43.0801 26.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7334 41.4079 26.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5025 43.5365 24.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0955 42.7082 24.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0377 40.6567 23.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7554 41.7906 23.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 21 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 22 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 23 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 25 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 26 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 27 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 28 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 30 1 0 0 0 0 - 29 30 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 34 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 35 1 0 0 0 0 - 31 36 1 0 0 0 0 - 32 33 1 0 0 0 0 - 32 37 1 0 0 0 0 - 32 38 1 0 0 0 0 - 33 34 1 0 0 0 0 - 33 39 1 0 0 0 0 - 33 40 1 0 0 0 0 - 34 41 1 0 0 0 0 - 34 42 1 0 0 0 0 -M END -> --9 - -$$$$ -ejm_47 - PyMOL2.3 3D 0 - - 39 41 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3321 40.7978 25.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6998 41.7628 26.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9853 42.0983 25.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3216 41.5475 24.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0014 42.6326 26.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8590 41.2792 27.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2364 43.1851 25.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8524 41.4766 25.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8273 42.3470 23.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9757 40.8926 23.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2950 40.8778 24.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 21 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 22 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 23 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 25 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 26 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 27 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 28 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 29 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 32 1 0 0 0 0 - 29 39 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 33 1 0 0 0 0 - 30 34 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 35 1 0 0 0 0 - 31 36 1 0 0 0 0 - 32 37 1 0 0 0 0 - 32 38 1 0 0 0 0 -M END -> --9.700000 - -$$$$ -jmc_23 - PyMOL2.3 3D 0 - - 36 38 0 0 1 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 - 32.8430 41.9489 25.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2954 41.7808 24.5339 C 0 0 1 0 0 0 0 0 0 0 0 0 - 34.5950 41.3248 24.3095 F 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2733 40.8508 24.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9140 42.4995 23.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0115 42.5728 26.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3678 41.5533 26.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 27 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 28 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 24 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 29 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 30 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 31 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 32 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 33 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 34 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 25 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 35 1 0 0 0 0 - 21 36 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 26 1 0 0 0 0 -M END -> --11.700000 - -$$$$ -ejm_42 - PyMOL2.3 3D 0 - - 35 36 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3078 40.7888 25.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9373 40.9278 24.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4332 41.7475 25.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5304 41.0672 25.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0996 42.7638 25.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7444 41.6758 26.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2744 41.5007 24.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 23 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 24 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 25 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 26 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 27 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 29 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 30 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 31 1 0 0 0 0 - 20 32 1 0 0 0 0 - 31 33 1 0 0 0 0 - 31 34 1 0 0 0 0 - 31 35 1 0 0 0 0 -M END -> --9.780000 - -$$$$ -ejm_54 - PyMOL2.3 3D 0 - - 37 38 0 0 0 0 0 0 0 0999 V2000 - 35.4508 32.9244 31.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2874 33.4921 31.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8307 33.6967 29.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5227 33.3215 29.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6804 32.7590 30.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1549 32.5621 31.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0484 32.3095 29.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9977 33.4969 27.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9177 32.5202 27.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5907 34.7253 27.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0065 35.1315 26.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4752 34.2796 25.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8296 34.8397 24.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7184 36.1588 24.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2125 37.0028 25.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8223 36.5008 26.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0082 38.3774 24.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7726 39.3831 25.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7744 39.1867 26.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8797 34.4395 28.5568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8100 32.7662 32.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2957 33.7753 31.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5040 32.1221 32.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6943 35.5060 28.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5721 33.2086 25.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4093 34.2013 23.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1520 37.1832 27.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2226 38.7109 24.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3414 41.8453 25.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0228 42.7683 24.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4532 42.0170 26.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6557 41.4075 24.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3811 40.7684 25.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4444 40.9768 24.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9752 40.4844 25.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5453 41.2366 23.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4030 42.1829 24.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 21 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 22 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 23 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 25 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 26 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 27 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 28 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 33 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 31 1 0 0 0 0 - 29 32 1 0 0 0 0 - 29 33 1 0 0 0 0 - 32 35 1 0 0 0 0 - 32 36 1 0 0 0 0 - 32 37 1 0 0 0 0 - 33 34 1 0 0 0 0 -M END -> --10.530000 - -$$$$ diff --git a/examples/protein-ligand/cli/Tyk2_protein.pdb b/examples/protein-ligand/cli/Tyk2_protein.pdb deleted file mode 100644 index c6b056858..000000000 --- a/examples/protein-ligand/cli/Tyk2_protein.pdb +++ /dev/null @@ -1,4672 +0,0 @@ -CRYST1 59.354 59.384 72.817 90.00 90.00 90.00 P 1 -ATOM 1 HH31 ACE 1 22.123 27.558 12.180 0.00 0.00 H -ATOM 2 CH3 ACE 1 23.104 28.020 12.283 0.00 0.00 C -ATOM 3 HH32 ACE 1 23.610 27.426 13.045 0.00 0.00 H -ATOM 4 HH33 ACE 1 22.996 29.054 12.611 0.00 0.00 H -ATOM 5 C ACE 1 23.778 27.791 10.944 0.00 0.00 C -ATOM 6 O ACE 1 23.057 27.540 9.999 0.00 0.00 O -ATOM 7 N THR 2 25.095 27.851 10.979 0.00 0.00 N -ATOM 8 H THR 2 25.490 28.156 11.857 0.00 0.00 H -ATOM 9 CA THR 2 25.915 27.788 9.747 0.00 0.00 C -ATOM 10 HA THR 2 25.386 27.204 8.994 0.00 0.00 H -ATOM 11 CB THR 2 26.251 29.171 9.175 0.00 0.00 C -ATOM 12 HB THR 2 27.015 29.041 8.408 0.00 0.00 H -ATOM 13 CG2 THR 2 25.101 29.764 8.394 0.00 0.00 C -ATOM 14 HG21 THR 2 25.321 30.658 7.811 0.00 0.00 H -ATOM 15 HG22 THR 2 24.725 28.955 7.768 0.00 0.00 H -ATOM 16 HG23 THR 2 24.300 30.117 9.044 0.00 0.00 H -ATOM 17 OG1 THR 2 26.698 30.057 10.144 0.00 0.00 O -ATOM 18 HG1 THR 2 27.650 30.018 10.032 0.00 0.00 H -ATOM 19 C THR 2 27.207 27.013 10.024 0.00 0.00 C -ATOM 20 O THR 2 27.689 26.928 11.118 0.00 0.00 O -ATOM 21 N VAL 3 27.850 26.556 8.961 0.00 0.00 N -ATOM 22 H VAL 3 27.503 26.762 8.034 0.00 0.00 H -ATOM 23 CA VAL 3 29.130 25.883 9.044 0.00 0.00 C -ATOM 24 HA VAL 3 29.131 25.269 9.945 0.00 0.00 H -ATOM 25 CB VAL 3 29.301 24.823 7.957 0.00 0.00 C -ATOM 26 HB VAL 3 29.531 25.374 7.045 0.00 0.00 H -ATOM 27 CG1 VAL 3 30.470 23.830 8.305 0.00 0.00 C -ATOM 28 HG11 VAL 3 31.437 24.327 8.234 0.00 0.00 H -ATOM 29 HG12 VAL 3 30.329 23.600 9.361 0.00 0.00 H -ATOM 30 HG13 VAL 3 30.493 22.974 7.630 0.00 0.00 H -ATOM 31 CG2 VAL 3 28.095 23.916 7.809 0.00 0.00 C -ATOM 32 HG21 VAL 3 28.194 23.129 7.061 0.00 0.00 H -ATOM 33 HG22 VAL 3 27.732 23.623 8.794 0.00 0.00 H -ATOM 34 HG23 VAL 3 27.288 24.450 7.308 0.00 0.00 H -ATOM 35 C VAL 3 30.358 26.808 9.118 0.00 0.00 C -ATOM 36 O VAL 3 30.486 27.710 8.305 0.00 0.00 O -ATOM 37 N PHE 4 31.225 26.526 10.064 0.00 0.00 N -ATOM 38 H PHE 4 30.938 25.920 10.820 0.00 0.00 H -ATOM 39 CA PHE 4 32.424 27.294 10.344 0.00 0.00 C -ATOM 40 HA PHE 4 32.350 28.169 9.699 0.00 0.00 H -ATOM 41 CB PHE 4 32.484 27.719 11.782 0.00 0.00 C -ATOM 42 HB2 PHE 4 32.354 26.863 12.444 0.00 0.00 H -ATOM 43 HB3 PHE 4 33.481 28.135 11.930 0.00 0.00 H -ATOM 44 CG PHE 4 31.451 28.810 12.034 0.00 0.00 C -ATOM 45 CD1 PHE 4 30.096 28.455 12.391 0.00 0.00 C -ATOM 46 HD1 PHE 4 29.880 27.397 12.436 0.00 0.00 H -ATOM 47 CE1 PHE 4 29.141 29.469 12.533 0.00 0.00 C -ATOM 48 HE1 PHE 4 28.111 29.236 12.761 0.00 0.00 H -ATOM 49 CZ PHE 4 29.475 30.823 12.350 0.00 0.00 C -ATOM 50 HZ PHE 4 28.727 31.558 12.606 0.00 0.00 H -ATOM 51 CE2 PHE 4 30.825 31.192 12.132 0.00 0.00 C -ATOM 52 HE2 PHE 4 30.954 32.263 12.082 0.00 0.00 H -ATOM 53 CD2 PHE 4 31.773 30.181 11.946 0.00 0.00 C -ATOM 54 HD2 PHE 4 32.813 30.406 11.762 0.00 0.00 H -ATOM 55 C PHE 4 33.666 26.414 9.989 0.00 0.00 C -ATOM 56 O PHE 4 34.365 25.883 10.866 0.00 0.00 O -ATOM 57 N HIE 5 33.915 26.209 8.720 0.00 0.00 N -ATOM 58 H HIE 5 33.372 26.670 8.004 0.00 0.00 H -ATOM 59 CA HIE 5 35.120 25.445 8.241 0.00 0.00 C -ATOM 60 HA HIE 5 35.159 24.478 8.743 0.00 0.00 H -ATOM 61 CB HIE 5 35.193 25.232 6.792 0.00 0.00 C -ATOM 62 HB2 HIE 5 35.169 26.206 6.302 0.00 0.00 H -ATOM 63 HB3 HIE 5 36.068 24.685 6.440 0.00 0.00 H -ATOM 64 CG HIE 5 34.122 24.326 6.294 0.00 0.00 C -ATOM 65 ND1 HIE 5 33.991 22.908 6.492 0.00 0.00 N -ATOM 66 CE1 HIE 5 32.752 22.670 6.034 0.00 0.00 C -ATOM 67 HE1 HIE 5 32.276 21.703 6.104 0.00 0.00 H -ATOM 68 NE2 HIE 5 32.138 23.826 5.592 0.00 0.00 N -ATOM 69 HE2 HIE 5 31.243 23.886 5.129 0.00 0.00 H -ATOM 70 CD2 HIE 5 33.045 24.834 5.710 0.00 0.00 C -ATOM 71 HD2 HIE 5 32.953 25.874 5.431 0.00 0.00 H -ATOM 72 C HIE 5 36.421 26.103 8.761 0.00 0.00 C -ATOM 73 O HIE 5 36.605 27.357 8.632 0.00 0.00 O -ATOM 74 N LYS 6 37.395 25.335 9.327 0.00 0.00 N -ATOM 75 H LYS 6 37.205 24.344 9.373 0.00 0.00 H -ATOM 76 CA LYS 6 38.683 25.799 9.933 0.00 0.00 C -ATOM 77 HA LYS 6 38.359 26.356 10.812 0.00 0.00 H -ATOM 78 CB LYS 6 39.536 24.573 10.349 0.00 0.00 C -ATOM 79 HB2 LYS 6 38.878 24.032 11.029 0.00 0.00 H -ATOM 80 HB3 LYS 6 39.612 23.837 9.549 0.00 0.00 H -ATOM 81 CG LYS 6 40.936 24.801 11.065 0.00 0.00 C -ATOM 82 HG2 LYS 6 41.316 23.785 11.170 0.00 0.00 H -ATOM 83 HG3 LYS 6 41.655 25.277 10.398 0.00 0.00 H -ATOM 84 CD LYS 6 40.930 25.408 12.440 0.00 0.00 C -ATOM 85 HD2 LYS 6 40.198 26.216 12.444 0.00 0.00 H -ATOM 86 HD3 LYS 6 40.727 24.613 13.157 0.00 0.00 H -ATOM 87 CE LYS 6 42.305 26.097 12.741 0.00 0.00 C -ATOM 88 HE2 LYS 6 43.029 25.295 12.596 0.00 0.00 H -ATOM 89 HE3 LYS 6 42.492 26.913 12.042 0.00 0.00 H -ATOM 90 NZ LYS 6 42.336 26.446 14.168 0.00 0.00 N -ATOM 91 HZ1 LYS 6 41.639 27.134 14.415 0.00 0.00 H -ATOM 92 HZ2 LYS 6 42.264 25.639 14.771 0.00 0.00 H -ATOM 93 HZ3 LYS 6 43.285 26.766 14.304 0.00 0.00 H -ATOM 94 C LYS 6 39.565 26.673 9.044 0.00 0.00 C -ATOM 95 O LYS 6 40.021 27.731 9.553 0.00 0.00 O -ATOM 96 N ARG 7 39.614 26.394 7.734 0.00 0.00 N -ATOM 97 H ARG 7 39.222 25.521 7.410 0.00 0.00 H -ATOM 98 CA ARG 7 40.461 27.163 6.767 0.00 0.00 C -ATOM 99 HA ARG 7 41.444 27.426 7.158 0.00 0.00 H -ATOM 100 CB ARG 7 40.767 26.306 5.555 0.00 0.00 C -ATOM 101 HB2 ARG 7 41.428 26.803 4.845 0.00 0.00 H -ATOM 102 HB3 ARG 7 41.251 25.388 5.888 0.00 0.00 H -ATOM 103 CG ARG 7 39.487 25.953 4.734 0.00 0.00 C -ATOM 104 HG2 ARG 7 38.638 25.610 5.325 0.00 0.00 H -ATOM 105 HG3 ARG 7 39.116 26.893 4.326 0.00 0.00 H -ATOM 106 CD ARG 7 39.880 25.055 3.579 0.00 0.00 C -ATOM 107 HD2 ARG 7 40.593 25.568 2.934 0.00 0.00 H -ATOM 108 HD3 ARG 7 40.410 24.167 3.925 0.00 0.00 H -ATOM 109 NE ARG 7 38.731 24.657 2.740 0.00 0.00 N -ATOM 110 HE ARG 7 37.926 24.329 3.254 0.00 0.00 H -ATOM 111 CZ ARG 7 38.608 24.502 1.444 0.00 0.00 C -ATOM 112 NH1 ARG 7 39.605 24.658 0.604 0.00 0.00 N -ATOM 113 HH11 ARG 7 40.448 24.975 1.060 0.00 0.00 H -ATOM 114 HH12 ARG 7 39.404 24.424 -0.358 0.00 0.00 H -ATOM 115 NH2 ARG 7 37.496 24.072 0.998 0.00 0.00 N -ATOM 116 HH21 ARG 7 36.758 24.028 1.686 0.00 0.00 H -ATOM 117 HH22 ARG 7 37.356 23.944 0.006 0.00 0.00 H -ATOM 118 C ARG 7 39.931 28.618 6.391 0.00 0.00 C -ATOM 119 O ARG 7 40.469 29.309 5.500 0.00 0.00 O -ATOM 120 N TYR 8 38.730 29.019 6.984 0.00 0.00 N -ATOM 121 H TYR 8 38.403 28.410 7.720 0.00 0.00 H -ATOM 122 CA TYR 8 38.243 30.408 6.848 0.00 0.00 C -ATOM 123 HA TYR 8 38.938 31.067 6.327 0.00 0.00 H -ATOM 124 CB TYR 8 36.987 30.369 6.054 0.00 0.00 C -ATOM 125 HB2 TYR 8 36.190 29.847 6.584 0.00 0.00 H -ATOM 126 HB3 TYR 8 36.516 31.321 5.809 0.00 0.00 H -ATOM 127 CG TYR 8 37.123 29.634 4.684 0.00 0.00 C -ATOM 128 CD1 TYR 8 38.003 30.181 3.713 0.00 0.00 C -ATOM 129 HD1 TYR 8 38.639 31.010 3.983 0.00 0.00 H -ATOM 130 CE1 TYR 8 38.064 29.519 2.473 0.00 0.00 C -ATOM 131 HE1 TYR 8 38.612 30.023 1.691 0.00 0.00 H -ATOM 132 CZ TYR 8 37.375 28.365 2.172 0.00 0.00 C -ATOM 133 OH TYR 8 37.361 27.941 0.932 0.00 0.00 O -ATOM 134 HH TYR 8 37.920 28.451 0.343 0.00 0.00 H -ATOM 135 CE2 TYR 8 36.593 27.767 3.147 0.00 0.00 C -ATOM 136 HE2 TYR 8 36.025 26.908 2.822 0.00 0.00 H -ATOM 137 CD2 TYR 8 36.411 28.408 4.435 0.00 0.00 C -ATOM 138 HD2 TYR 8 35.611 28.115 5.099 0.00 0.00 H -ATOM 139 C TYR 8 37.947 31.194 8.163 0.00 0.00 C -ATOM 140 O TYR 8 37.396 32.269 8.193 0.00 0.00 O -ATOM 141 N LEU 9 38.300 30.657 9.293 0.00 0.00 N -ATOM 142 H LEU 9 38.738 29.752 9.199 0.00 0.00 H -ATOM 143 CA LEU 9 38.303 31.325 10.613 0.00 0.00 C -ATOM 144 HA LEU 9 37.323 31.766 10.790 0.00 0.00 H -ATOM 145 CB LEU 9 38.448 30.306 11.784 0.00 0.00 C -ATOM 146 HB2 LEU 9 39.240 29.609 11.511 0.00 0.00 H -ATOM 147 HB3 LEU 9 38.797 30.820 12.680 0.00 0.00 H -ATOM 148 CG LEU 9 37.142 29.606 12.209 0.00 0.00 C -ATOM 149 HG LEU 9 36.745 29.138 11.308 0.00 0.00 H -ATOM 150 CD1 LEU 9 37.482 28.407 13.089 0.00 0.00 C -ATOM 151 HD11 LEU 9 37.988 28.717 14.002 0.00 0.00 H -ATOM 152 HD12 LEU 9 36.574 27.813 13.198 0.00 0.00 H -ATOM 153 HD13 LEU 9 38.275 27.903 12.536 0.00 0.00 H -ATOM 154 CD2 LEU 9 36.132 30.595 12.915 0.00 0.00 C -ATOM 155 HD21 LEU 9 35.732 31.443 12.358 0.00 0.00 H -ATOM 156 HD22 LEU 9 35.181 30.115 13.147 0.00 0.00 H -ATOM 157 HD23 LEU 9 36.531 30.792 13.910 0.00 0.00 H -ATOM 158 C LEU 9 39.422 32.363 10.762 0.00 0.00 C -ATOM 159 O LEU 9 40.540 32.130 10.298 0.00 0.00 O -ATOM 160 N LYS 10 39.260 33.483 11.466 0.00 0.00 N -ATOM 161 H LYS 10 38.316 33.814 11.610 0.00 0.00 H -ATOM 162 CA LYS 10 40.424 34.453 11.653 0.00 0.00 C -ATOM 163 HA LYS 10 41.356 33.889 11.638 0.00 0.00 H -ATOM 164 CB LYS 10 40.426 35.600 10.602 0.00 0.00 C -ATOM 165 HB2 LYS 10 39.608 36.321 10.608 0.00 0.00 H -ATOM 166 HB3 LYS 10 41.266 36.190 10.969 0.00 0.00 H -ATOM 167 CG LYS 10 40.682 35.168 9.161 0.00 0.00 C -ATOM 168 HG2 LYS 10 41.532 34.486 9.157 0.00 0.00 H -ATOM 169 HG3 LYS 10 39.830 34.555 8.865 0.00 0.00 H -ATOM 170 CD LYS 10 40.784 36.357 8.190 0.00 0.00 C -ATOM 171 HD2 LYS 10 39.965 37.049 8.389 0.00 0.00 H -ATOM 172 HD3 LYS 10 41.559 37.084 8.432 0.00 0.00 H -ATOM 173 CE LYS 10 40.951 36.001 6.615 0.00 0.00 C -ATOM 174 HE2 LYS 10 41.995 35.742 6.438 0.00 0.00 H -ATOM 175 HE3 LYS 10 40.383 35.180 6.178 0.00 0.00 H -ATOM 176 NZ LYS 10 40.610 37.193 5.804 0.00 0.00 N -ATOM 177 HZ1 LYS 10 40.690 37.028 4.811 0.00 0.00 H -ATOM 178 HZ2 LYS 10 39.678 37.560 5.927 0.00 0.00 H -ATOM 179 HZ3 LYS 10 41.292 37.905 6.024 0.00 0.00 H -ATOM 180 C LYS 10 40.405 35.152 13.011 0.00 0.00 C -ATOM 181 O LYS 10 39.440 35.786 13.306 0.00 0.00 O -ATOM 182 N LYS 11 41.486 35.114 13.857 0.00 0.00 N -ATOM 183 H LYS 11 42.312 34.571 13.647 0.00 0.00 H -ATOM 184 CA LYS 11 41.395 35.660 15.312 0.00 0.00 C -ATOM 185 HA LYS 11 40.515 35.239 15.798 0.00 0.00 H -ATOM 186 CB LYS 11 42.728 35.213 15.974 0.00 0.00 C -ATOM 187 HB2 LYS 11 42.827 34.148 15.768 0.00 0.00 H -ATOM 188 HB3 LYS 11 43.581 35.633 15.440 0.00 0.00 H -ATOM 189 CG LYS 11 42.728 35.487 17.536 0.00 0.00 C -ATOM 190 HG2 LYS 11 42.830 36.566 17.644 0.00 0.00 H -ATOM 191 HG3 LYS 11 41.852 34.981 17.943 0.00 0.00 H -ATOM 192 CD LYS 11 43.987 34.938 18.274 0.00 0.00 C -ATOM 193 HD2 LYS 11 43.917 33.896 17.961 0.00 0.00 H -ATOM 194 HD3 LYS 11 44.956 35.271 17.902 0.00 0.00 H -ATOM 195 CE LYS 11 43.803 35.213 19.728 0.00 0.00 C -ATOM 196 HE2 LYS 11 43.501 36.255 19.834 0.00 0.00 H -ATOM 197 HE3 LYS 11 42.965 34.688 20.186 0.00 0.00 H -ATOM 198 NZ LYS 11 45.061 34.880 20.495 0.00 0.00 N -ATOM 199 HZ1 LYS 11 45.294 33.917 20.297 0.00 0.00 H -ATOM 200 HZ2 LYS 11 45.722 35.544 20.117 0.00 0.00 H -ATOM 201 HZ3 LYS 11 44.950 35.023 21.488 0.00 0.00 H -ATOM 202 C LYS 11 41.344 37.238 15.332 0.00 0.00 C -ATOM 203 O LYS 11 41.870 37.924 14.468 0.00 0.00 O -ATOM 204 N ILE 12 40.750 37.747 16.394 0.00 0.00 N -ATOM 205 H ILE 12 40.346 37.054 17.008 0.00 0.00 H -ATOM 206 CA ILE 12 40.492 39.202 16.707 0.00 0.00 C -ATOM 207 HA ILE 12 40.852 39.795 15.866 0.00 0.00 H -ATOM 208 CB ILE 12 38.978 39.517 16.924 0.00 0.00 C -ATOM 209 HB ILE 12 38.676 38.876 17.752 0.00 0.00 H -ATOM 210 CG2 ILE 12 38.788 41.009 17.347 0.00 0.00 C -ATOM 211 HG21 ILE 12 37.739 41.288 17.444 0.00 0.00 H -ATOM 212 HG22 ILE 12 39.364 41.352 18.206 0.00 0.00 H -ATOM 213 HG23 ILE 12 39.225 41.654 16.585 0.00 0.00 H -ATOM 214 CG1 ILE 12 38.284 39.155 15.614 0.00 0.00 C -ATOM 215 HG12 ILE 12 38.606 38.175 15.263 0.00 0.00 H -ATOM 216 HG13 ILE 12 37.237 39.107 15.914 0.00 0.00 H -ATOM 217 CD1 ILE 12 38.269 40.171 14.483 0.00 0.00 C -ATOM 218 HD11 ILE 12 37.912 39.636 13.604 0.00 0.00 H -ATOM 219 HD12 ILE 12 37.532 40.949 14.684 0.00 0.00 H -ATOM 220 HD13 ILE 12 39.303 40.446 14.273 0.00 0.00 H -ATOM 221 C ILE 12 41.288 39.570 17.945 0.00 0.00 C -ATOM 222 O ILE 12 42.183 40.434 17.800 0.00 0.00 O -ATOM 223 N ARG 13 40.976 38.869 19.098 0.00 0.00 N -ATOM 224 H ARG 13 40.203 38.219 19.080 0.00 0.00 H -ATOM 225 CA ARG 13 41.662 39.049 20.417 0.00 0.00 C -ATOM 226 HA ARG 13 42.739 38.931 20.293 0.00 0.00 H -ATOM 227 CB ARG 13 41.505 40.485 20.923 0.00 0.00 C -ATOM 228 HB2 ARG 13 42.118 40.684 21.802 0.00 0.00 H -ATOM 229 HB3 ARG 13 41.982 41.084 20.147 0.00 0.00 H -ATOM 230 CG ARG 13 40.072 41.057 21.146 0.00 0.00 C -ATOM 231 HG2 ARG 13 39.366 40.539 20.497 0.00 0.00 H -ATOM 232 HG3 ARG 13 39.796 40.871 22.184 0.00 0.00 H -ATOM 233 CD ARG 13 40.049 42.539 20.820 0.00 0.00 C -ATOM 234 HD2 ARG 13 40.584 43.234 21.466 0.00 0.00 H -ATOM 235 HD3 ARG 13 40.414 42.504 19.793 0.00 0.00 H -ATOM 236 NE ARG 13 38.664 43.042 20.671 0.00 0.00 N -ATOM 237 HE ARG 13 38.383 43.254 19.724 0.00 0.00 H -ATOM 238 CZ ARG 13 37.646 43.068 21.553 0.00 0.00 C -ATOM 239 NH1 ARG 13 37.798 42.720 22.747 0.00 0.00 N -ATOM 240 HH11 ARG 13 38.736 42.625 23.107 0.00 0.00 H -ATOM 241 HH12 ARG 13 37.028 42.721 23.400 0.00 0.00 H -ATOM 242 NH2 ARG 13 36.405 43.473 21.220 0.00 0.00 N -ATOM 243 HH21 ARG 13 36.024 43.470 20.285 0.00 0.00 H -ATOM 244 HH22 ARG 13 35.650 43.618 21.875 0.00 0.00 H -ATOM 245 C ARG 13 41.138 38.146 21.540 0.00 0.00 C -ATOM 246 O ARG 13 40.116 37.531 21.381 0.00 0.00 O -ATOM 247 N ASP 14 41.927 37.976 22.578 0.00 0.00 N -ATOM 248 H ASP 14 42.795 38.478 22.704 0.00 0.00 H -ATOM 249 CA ASP 14 41.650 37.031 23.721 0.00 0.00 C -ATOM 250 HA ASP 14 41.207 36.159 23.240 0.00 0.00 H -ATOM 251 CB ASP 14 42.913 36.600 24.467 0.00 0.00 C -ATOM 252 HB2 ASP 14 43.480 37.501 24.703 0.00 0.00 H -ATOM 253 HB3 ASP 14 42.680 36.228 25.465 0.00 0.00 H -ATOM 254 CG ASP 14 43.627 35.493 23.729 0.00 0.00 C -ATOM 255 OD1 ASP 14 43.258 35.223 22.566 0.00 0.00 O -ATOM 256 OD2 ASP 14 44.543 34.877 24.269 0.00 0.00 O -ATOM 257 C ASP 14 40.618 37.687 24.676 0.00 0.00 C -ATOM 258 O ASP 14 40.918 38.779 25.187 0.00 0.00 O -ATOM 259 N LEU 15 39.683 36.954 25.055 0.00 0.00 N -ATOM 260 H LEU 15 39.612 36.072 24.566 0.00 0.00 H -ATOM 261 CA LEU 15 38.632 37.383 25.987 0.00 0.00 C -ATOM 262 HA LEU 15 38.571 38.471 26.018 0.00 0.00 H -ATOM 263 CB LEU 15 37.198 36.821 25.589 0.00 0.00 C -ATOM 264 HB2 LEU 15 37.219 35.732 25.608 0.00 0.00 H -ATOM 265 HB3 LEU 15 36.510 37.167 26.360 0.00 0.00 H -ATOM 266 CG LEU 15 36.867 37.193 24.178 0.00 0.00 C -ATOM 267 HG LEU 15 37.463 36.623 23.465 0.00 0.00 H -ATOM 268 CD1 LEU 15 35.426 36.903 23.927 0.00 0.00 C -ATOM 269 HD11 LEU 15 35.106 37.340 22.981 0.00 0.00 H -ATOM 270 HD12 LEU 15 35.413 35.835 23.708 0.00 0.00 H -ATOM 271 HD13 LEU 15 34.769 37.240 24.729 0.00 0.00 H -ATOM 272 CD2 LEU 15 37.071 38.744 23.850 0.00 0.00 C -ATOM 273 HD21 LEU 15 38.102 39.070 23.987 0.00 0.00 H -ATOM 274 HD22 LEU 15 36.892 38.988 22.803 0.00 0.00 H -ATOM 275 HD23 LEU 15 36.334 39.246 24.478 0.00 0.00 H -ATOM 276 C LEU 15 39.159 37.034 27.366 0.00 0.00 C -ATOM 277 O LEU 15 38.764 37.688 28.329 0.00 0.00 O -ATOM 278 N GLY 16 40.111 36.099 27.487 0.00 0.00 N -ATOM 279 H GLY 16 40.327 35.671 26.598 0.00 0.00 H -ATOM 280 CA GLY 16 40.771 35.726 28.778 0.00 0.00 C -ATOM 281 HA2 GLY 16 41.749 36.207 28.801 0.00 0.00 H -ATOM 282 HA3 GLY 16 40.249 36.116 29.651 0.00 0.00 H -ATOM 283 C GLY 16 40.954 34.202 28.998 0.00 0.00 C -ATOM 284 O GLY 16 40.785 33.369 28.151 0.00 0.00 O -ATOM 285 N GLU 17 41.292 33.770 30.223 0.00 0.00 N -ATOM 286 H GLU 17 41.483 34.513 30.880 0.00 0.00 H -ATOM 287 CA GLU 17 41.233 32.313 30.499 0.00 0.00 C -ATOM 288 HA GLU 17 41.783 31.771 29.730 0.00 0.00 H -ATOM 289 CB GLU 17 42.173 31.997 31.688 0.00 0.00 C -ATOM 290 HB2 GLU 17 41.777 32.464 32.590 0.00 0.00 H -ATOM 291 HB3 GLU 17 42.142 30.913 31.804 0.00 0.00 H -ATOM 292 CG GLU 17 43.620 32.472 31.553 0.00 0.00 C -ATOM 293 HG2 GLU 17 43.702 33.545 31.731 0.00 0.00 H -ATOM 294 HG3 GLU 17 44.180 32.042 32.384 0.00 0.00 H -ATOM 295 CD GLU 17 44.179 32.074 30.198 0.00 0.00 C -ATOM 296 OE1 GLU 17 44.343 30.880 29.849 0.00 0.00 O -ATOM 297 OE2 GLU 17 44.741 33.031 29.544 0.00 0.00 O -ATOM 298 C GLU 17 39.853 31.683 30.757 0.00 0.00 C -ATOM 299 O GLU 17 39.167 32.193 31.616 0.00 0.00 O -ATOM 300 N GLY 18 39.622 30.474 30.309 0.00 0.00 N -ATOM 301 H GLY 18 40.258 30.087 29.627 0.00 0.00 H -ATOM 302 CA GLY 18 38.731 29.496 30.984 0.00 0.00 C -ATOM 303 HA2 GLY 18 38.083 29.909 31.757 0.00 0.00 H -ATOM 304 HA3 GLY 18 37.949 29.183 30.292 0.00 0.00 H -ATOM 305 C GLY 18 39.387 28.146 31.461 0.00 0.00 C -ATOM 306 O GLY 18 40.625 28.133 31.457 0.00 0.00 O -ATOM 307 N HIP 19 38.613 27.083 31.726 0.00 0.00 N -ATOM 308 H HIP 19 37.608 27.180 31.754 0.00 0.00 H -ATOM 309 CA HIP 19 39.219 25.975 32.508 0.00 0.00 C -ATOM 310 HA HIP 19 39.807 26.400 33.321 0.00 0.00 H -ATOM 311 CB HIP 19 38.123 25.094 33.204 0.00 0.00 C -ATOM 312 HB2 HIP 19 37.288 25.002 32.510 0.00 0.00 H -ATOM 313 HB3 HIP 19 38.500 24.108 33.475 0.00 0.00 H -ATOM 314 CG HIP 19 37.760 25.757 34.454 0.00 0.00 C -ATOM 315 ND1 HIP 19 38.524 25.612 35.567 0.00 0.00 N -ATOM 316 HD1 HIP 19 39.515 25.417 35.549 0.00 0.00 H -ATOM 317 CE1 HIP 19 38.020 26.338 36.537 0.00 0.00 C -ATOM 318 HE1 HIP 19 38.661 26.583 37.371 0.00 0.00 H -ATOM 319 NE2 HIP 19 36.691 26.643 36.147 0.00 0.00 N -ATOM 320 HE2 HIP 19 36.065 27.274 36.626 0.00 0.00 H -ATOM 321 CD2 HIP 19 36.573 26.447 34.796 0.00 0.00 C -ATOM 322 HD2 HIP 19 35.694 26.661 34.205 0.00 0.00 H -ATOM 323 C HIP 19 40.183 25.203 31.595 0.00 0.00 C -ATOM 324 O HIP 19 41.358 25.175 31.766 0.00 0.00 O -ATOM 325 N PHE 20 39.589 24.720 30.480 0.00 0.00 N -ATOM 326 H PHE 20 38.592 24.758 30.319 0.00 0.00 H -ATOM 327 CA PHE 20 40.362 24.094 29.412 0.00 0.00 C -ATOM 328 HA PHE 20 41.322 23.786 29.825 0.00 0.00 H -ATOM 329 CB PHE 20 39.685 22.824 28.837 0.00 0.00 C -ATOM 330 HB2 PHE 20 38.652 22.946 28.511 0.00 0.00 H -ATOM 331 HB3 PHE 20 40.220 22.467 27.957 0.00 0.00 H -ATOM 332 CG PHE 20 39.714 21.629 29.687 0.00 0.00 C -ATOM 333 CD1 PHE 20 40.851 20.877 29.930 0.00 0.00 C -ATOM 334 HD1 PHE 20 41.815 21.202 29.567 0.00 0.00 H -ATOM 335 CE1 PHE 20 40.779 19.740 30.765 0.00 0.00 C -ATOM 336 HE1 PHE 20 41.635 19.100 30.915 0.00 0.00 H -ATOM 337 CZ PHE 20 39.540 19.300 31.366 0.00 0.00 C -ATOM 338 HZ PHE 20 39.584 18.387 31.942 0.00 0.00 H -ATOM 339 CE2 PHE 20 38.349 20.146 31.107 0.00 0.00 C -ATOM 340 HE2 PHE 20 37.379 19.884 31.502 0.00 0.00 H -ATOM 341 CD2 PHE 20 38.477 21.235 30.255 0.00 0.00 C -ATOM 342 HD2 PHE 20 37.589 21.805 30.029 0.00 0.00 H -ATOM 343 C PHE 20 40.706 25.088 28.363 0.00 0.00 C -ATOM 344 O PHE 20 40.082 25.120 27.335 0.00 0.00 O -ATOM 345 N GLY 21 41.617 26.025 28.685 0.00 0.00 N -ATOM 346 H GLY 21 42.181 25.855 29.505 0.00 0.00 H -ATOM 347 CA GLY 21 42.183 26.902 27.626 0.00 0.00 C -ATOM 348 HA2 GLY 21 43.272 26.869 27.624 0.00 0.00 H -ATOM 349 HA3 GLY 21 41.811 26.530 26.671 0.00 0.00 H -ATOM 350 C GLY 21 41.710 28.391 27.657 0.00 0.00 C -ATOM 351 O GLY 21 40.735 28.799 28.297 0.00 0.00 O -ATOM 352 N LYS 22 42.428 29.304 27.017 0.00 0.00 N -ATOM 353 H LYS 22 43.230 28.964 26.505 0.00 0.00 H -ATOM 354 CA LYS 22 42.015 30.671 26.780 0.00 0.00 C -ATOM 355 HA LYS 22 41.499 31.070 27.653 0.00 0.00 H -ATOM 356 CB LYS 22 43.183 31.572 26.398 0.00 0.00 C -ATOM 357 HB2 LYS 22 42.857 32.544 26.029 0.00 0.00 H -ATOM 358 HB3 LYS 22 43.773 31.765 27.294 0.00 0.00 H -ATOM 359 CG LYS 22 44.199 31.074 25.296 0.00 0.00 C -ATOM 360 HG2 LYS 22 45.156 31.548 25.077 0.00 0.00 H -ATOM 361 HG3 LYS 22 44.486 30.083 25.650 0.00 0.00 H -ATOM 362 CD LYS 22 43.604 30.872 23.865 0.00 0.00 C -ATOM 363 HD2 LYS 22 42.763 30.181 23.816 0.00 0.00 H -ATOM 364 HD3 LYS 22 43.162 31.860 23.735 0.00 0.00 H -ATOM 365 CE LYS 22 44.591 30.434 22.795 0.00 0.00 C -ATOM 366 HE2 LYS 22 44.144 30.201 21.829 0.00 0.00 H -ATOM 367 HE3 LYS 22 45.254 31.295 22.704 0.00 0.00 H -ATOM 368 NZ LYS 22 45.418 29.278 23.214 0.00 0.00 N -ATOM 369 HZ1 LYS 22 44.913 28.490 23.593 0.00 0.00 H -ATOM 370 HZ2 LYS 22 46.025 28.890 22.506 0.00 0.00 H -ATOM 371 HZ3 LYS 22 45.955 29.572 24.018 0.00 0.00 H -ATOM 372 C LYS 22 40.840 30.680 25.756 0.00 0.00 C -ATOM 373 O LYS 22 40.579 29.657 25.047 0.00 0.00 O -ATOM 374 N VAL 23 40.103 31.780 25.757 0.00 0.00 N -ATOM 375 H VAL 23 40.369 32.537 26.371 0.00 0.00 H -ATOM 376 CA VAL 23 38.979 32.077 24.859 0.00 0.00 C -ATOM 377 HA VAL 23 38.728 31.224 24.228 0.00 0.00 H -ATOM 378 CB VAL 23 37.707 32.182 25.772 0.00 0.00 C -ATOM 379 HB VAL 23 37.811 33.040 26.436 0.00 0.00 H -ATOM 380 CG1 VAL 23 36.492 32.645 24.966 0.00 0.00 C -ATOM 381 HG11 VAL 23 36.166 31.841 24.306 0.00 0.00 H -ATOM 382 HG12 VAL 23 35.692 33.005 25.612 0.00 0.00 H -ATOM 383 HG13 VAL 23 36.803 33.445 24.294 0.00 0.00 H -ATOM 384 CG2 VAL 23 37.352 30.918 26.504 0.00 0.00 C -ATOM 385 HG21 VAL 23 38.147 30.650 27.199 0.00 0.00 H -ATOM 386 HG22 VAL 23 36.467 31.207 27.070 0.00 0.00 H -ATOM 387 HG23 VAL 23 37.049 30.117 25.829 0.00 0.00 H -ATOM 388 C VAL 23 39.214 33.354 24.034 0.00 0.00 C -ATOM 389 O VAL 23 39.895 34.185 24.521 0.00 0.00 O -ATOM 390 N SER 24 38.798 33.348 22.757 0.00 0.00 N -ATOM 391 H SER 24 38.312 32.544 22.388 0.00 0.00 H -ATOM 392 CA SER 24 39.146 34.519 21.898 0.00 0.00 C -ATOM 393 HA SER 24 39.294 35.434 22.470 0.00 0.00 H -ATOM 394 CB SER 24 40.395 34.259 21.042 0.00 0.00 C -ATOM 395 HB2 SER 24 40.225 33.588 20.200 0.00 0.00 H -ATOM 396 HB3 SER 24 40.818 35.160 20.600 0.00 0.00 H -ATOM 397 OG SER 24 41.400 33.666 21.747 0.00 0.00 O -ATOM 398 HG SER 24 41.963 34.349 22.120 0.00 0.00 H -ATOM 399 C SER 24 38.058 34.755 20.889 0.00 0.00 C -ATOM 400 O SER 24 37.449 33.857 20.370 0.00 0.00 O -ATOM 401 N LEU 25 37.817 36.048 20.703 0.00 0.00 N -ATOM 402 H LEU 25 38.449 36.715 21.122 0.00 0.00 H -ATOM 403 CA LEU 25 36.977 36.522 19.575 0.00 0.00 C -ATOM 404 HA LEU 25 36.001 36.043 19.653 0.00 0.00 H -ATOM 405 CB LEU 25 36.782 38.015 19.908 0.00 0.00 C -ATOM 406 HB2 LEU 25 36.219 37.983 20.841 0.00 0.00 H -ATOM 407 HB3 LEU 25 37.718 38.564 20.010 0.00 0.00 H -ATOM 408 CG LEU 25 35.922 38.777 18.869 0.00 0.00 C -ATOM 409 HG LEU 25 36.411 38.834 17.896 0.00 0.00 H -ATOM 410 CD1 LEU 25 34.660 37.974 18.698 0.00 0.00 C -ATOM 411 HD11 LEU 25 34.738 37.272 17.867 0.00 0.00 H -ATOM 412 HD12 LEU 25 34.276 37.463 19.581 0.00 0.00 H -ATOM 413 HD13 LEU 25 33.792 38.564 18.403 0.00 0.00 H -ATOM 414 CD2 LEU 25 35.579 40.146 19.388 0.00 0.00 C -ATOM 415 HD21 LEU 25 36.553 40.601 19.567 0.00 0.00 H -ATOM 416 HD22 LEU 25 34.976 40.665 18.642 0.00 0.00 H -ATOM 417 HD23 LEU 25 35.097 40.038 20.359 0.00 0.00 H -ATOM 418 C LEU 25 37.660 36.173 18.263 0.00 0.00 C -ATOM 419 O LEU 25 38.903 36.360 18.170 0.00 0.00 O -ATOM 420 N TYR 26 36.894 35.931 17.288 0.00 0.00 N -ATOM 421 H TYR 26 35.921 35.805 17.529 0.00 0.00 H -ATOM 422 CA TYR 26 37.201 35.651 15.844 0.00 0.00 C -ATOM 423 HA TYR 26 38.105 36.142 15.481 0.00 0.00 H -ATOM 424 CB TYR 26 37.176 34.111 15.719 0.00 0.00 C -ATOM 425 HB2 TYR 26 36.387 33.812 16.409 0.00 0.00 H -ATOM 426 HB3 TYR 26 36.887 33.854 14.700 0.00 0.00 H -ATOM 427 CG TYR 26 38.480 33.346 16.047 0.00 0.00 C -ATOM 428 CD1 TYR 26 39.210 32.843 14.949 0.00 0.00 C -ATOM 429 HD1 TYR 26 38.884 33.124 13.958 0.00 0.00 H -ATOM 430 CE1 TYR 26 40.501 32.304 15.068 0.00 0.00 C -ATOM 431 HE1 TYR 26 41.072 32.051 14.187 0.00 0.00 H -ATOM 432 CZ TYR 26 40.956 31.958 16.356 0.00 0.00 C -ATOM 433 OH TYR 26 42.118 31.289 16.455 0.00 0.00 O -ATOM 434 HH TYR 26 42.136 30.681 17.197 0.00 0.00 H -ATOM 435 CE2 TYR 26 40.225 32.449 17.449 0.00 0.00 C -ATOM 436 HE2 TYR 26 40.648 32.226 18.417 0.00 0.00 H -ATOM 437 CD2 TYR 26 39.004 33.206 17.322 0.00 0.00 C -ATOM 438 HD2 TYR 26 38.514 33.646 18.178 0.00 0.00 H -ATOM 439 C TYR 26 36.091 36.204 14.840 0.00 0.00 C -ATOM 440 O TYR 26 35.044 36.600 15.294 0.00 0.00 O -ATOM 441 N CYS 27 36.457 36.186 13.584 0.00 0.00 N -ATOM 442 H CYS 27 37.439 35.996 13.445 0.00 0.00 H -ATOM 443 CA CYS 27 35.525 36.340 12.472 0.00 0.00 C -ATOM 444 HA CYS 27 34.483 36.281 12.789 0.00 0.00 H -ATOM 445 CB CYS 27 35.832 37.614 11.711 0.00 0.00 C -ATOM 446 HB2 CYS 27 35.904 38.498 12.344 0.00 0.00 H -ATOM 447 HB3 CYS 27 36.811 37.450 11.261 0.00 0.00 H -ATOM 448 SG CYS 27 34.520 38.027 10.472 0.00 0.00 S -ATOM 449 HG CYS 27 33.668 38.679 11.268 0.00 0.00 H -ATOM 450 C CYS 27 35.680 35.178 11.508 0.00 0.00 C -ATOM 451 O CYS 27 36.772 34.587 11.416 0.00 0.00 O -ATOM 452 N TYR 28 34.519 34.767 10.948 0.00 0.00 N -ATOM 453 H TYR 28 33.676 35.322 10.944 0.00 0.00 H -ATOM 454 CA TYR 28 34.471 33.801 9.845 0.00 0.00 C -ATOM 455 HA TYR 28 35.324 33.124 9.814 0.00 0.00 H -ATOM 456 CB TYR 28 33.122 32.994 9.979 0.00 0.00 C -ATOM 457 HB2 TYR 28 33.033 32.644 11.007 0.00 0.00 H -ATOM 458 HB3 TYR 28 32.284 33.683 9.873 0.00 0.00 H -ATOM 459 CG TYR 28 33.069 31.761 9.129 0.00 0.00 C -ATOM 460 CD1 TYR 28 34.121 30.831 9.246 0.00 0.00 C -ATOM 461 HD1 TYR 28 34.903 30.971 9.978 0.00 0.00 H -ATOM 462 CE1 TYR 28 34.215 29.711 8.364 0.00 0.00 C -ATOM 463 HE1 TYR 28 34.993 28.971 8.477 0.00 0.00 H -ATOM 464 CZ TYR 28 33.073 29.478 7.486 0.00 0.00 C -ATOM 465 OH TYR 28 33.054 28.375 6.785 0.00 0.00 O -ATOM 466 HH TYR 28 32.345 28.348 6.138 0.00 0.00 H -ATOM 467 CE2 TYR 28 32.021 30.472 7.370 0.00 0.00 C -ATOM 468 HE2 TYR 28 31.164 30.312 6.733 0.00 0.00 H -ATOM 469 CD2 TYR 28 32.071 31.617 8.190 0.00 0.00 C -ATOM 470 HD2 TYR 28 31.310 32.383 8.222 0.00 0.00 H -ATOM 471 C TYR 28 34.442 34.623 8.498 0.00 0.00 C -ATOM 472 O TYR 28 33.431 35.271 8.206 0.00 0.00 O -ATOM 473 N ASP 29 35.522 34.693 7.792 0.00 0.00 N -ATOM 474 H ASP 29 36.297 34.141 8.129 0.00 0.00 H -ATOM 475 CA ASP 29 35.743 35.625 6.698 0.00 0.00 C -ATOM 476 HA ASP 29 34.817 36.158 6.483 0.00 0.00 H -ATOM 477 CB ASP 29 36.794 36.685 7.179 0.00 0.00 C -ATOM 478 HB2 ASP 29 36.547 37.245 8.082 0.00 0.00 H -ATOM 479 HB3 ASP 29 37.699 36.145 7.457 0.00 0.00 H -ATOM 480 CG ASP 29 37.057 37.775 6.077 0.00 0.00 C -ATOM 481 OD1 ASP 29 36.299 37.877 5.102 0.00 0.00 O -ATOM 482 OD2 ASP 29 38.117 38.437 6.193 0.00 0.00 O -ATOM 483 C ASP 29 36.174 34.879 5.376 0.00 0.00 C -ATOM 484 O ASP 29 37.218 35.136 4.759 0.00 0.00 O -ATOM 485 N PRO 30 35.358 33.854 4.944 0.00 0.00 N -ATOM 486 CD PRO 30 34.099 33.471 5.490 0.00 0.00 C -ATOM 487 HD2 PRO 30 33.473 34.354 5.625 0.00 0.00 H -ATOM 488 HD3 PRO 30 34.184 32.906 6.418 0.00 0.00 H -ATOM 489 CG PRO 30 33.404 32.654 4.379 0.00 0.00 C -ATOM 490 HG2 PRO 30 32.907 33.395 3.753 0.00 0.00 H -ATOM 491 HG3 PRO 30 32.847 31.929 4.971 0.00 0.00 H -ATOM 492 CB PRO 30 34.607 32.047 3.579 0.00 0.00 C -ATOM 493 HB2 PRO 30 34.326 31.846 2.545 0.00 0.00 H -ATOM 494 HB3 PRO 30 34.971 31.116 4.014 0.00 0.00 H -ATOM 495 CA PRO 30 35.763 33.071 3.711 0.00 0.00 C -ATOM 496 HA PRO 30 36.735 32.581 3.765 0.00 0.00 H -ATOM 497 C PRO 30 35.678 33.982 2.447 0.00 0.00 C -ATOM 498 O PRO 30 36.199 33.511 1.429 0.00 0.00 O -ATOM 499 N THR 31 34.947 35.080 2.430 0.00 0.00 N -ATOM 500 H THR 31 34.334 35.262 3.212 0.00 0.00 H -ATOM 501 CA THR 31 35.000 36.074 1.370 0.00 0.00 C -ATOM 502 HA THR 31 35.277 35.531 0.466 0.00 0.00 H -ATOM 503 CB THR 31 33.635 36.721 1.125 0.00 0.00 C -ATOM 504 HB THR 31 33.690 37.338 0.227 0.00 0.00 H -ATOM 505 CG2 THR 31 32.611 35.661 0.830 0.00 0.00 C -ATOM 506 HG21 THR 31 32.380 35.182 1.781 0.00 0.00 H -ATOM 507 HG22 THR 31 31.682 36.058 0.419 0.00 0.00 H -ATOM 508 HG23 THR 31 33.018 34.946 0.115 0.00 0.00 H -ATOM 509 OG1 THR 31 33.352 37.476 2.311 0.00 0.00 O -ATOM 510 HG1 THR 31 33.132 38.313 1.896 0.00 0.00 H -ATOM 511 C THR 31 36.082 37.139 1.445 0.00 0.00 C -ATOM 512 O THR 31 36.162 37.919 0.565 0.00 0.00 O -ATOM 513 N ASN 32 36.946 37.079 2.425 0.00 0.00 N -ATOM 514 H ASN 32 36.737 36.395 3.138 0.00 0.00 H -ATOM 515 CA ASN 32 38.215 37.822 2.466 0.00 0.00 C -ATOM 516 HA ASN 32 38.620 37.662 3.465 0.00 0.00 H -ATOM 517 CB ASN 32 39.252 37.284 1.479 0.00 0.00 C -ATOM 518 HB2 ASN 32 39.215 36.197 1.403 0.00 0.00 H -ATOM 519 HB3 ASN 32 39.204 37.738 0.489 0.00 0.00 H -ATOM 520 CG ASN 32 40.631 37.671 1.950 0.00 0.00 C -ATOM 521 OD1 ASN 32 40.981 37.399 3.086 0.00 0.00 O -ATOM 522 ND2 ASN 32 41.554 38.207 1.106 0.00 0.00 N -ATOM 523 HD21 ASN 32 41.364 38.499 0.158 0.00 0.00 H -ATOM 524 HD22 ASN 32 42.444 38.535 1.453 0.00 0.00 H -ATOM 525 C ASN 32 37.896 39.352 2.305 0.00 0.00 C -ATOM 526 O ASN 32 38.537 40.094 1.555 0.00 0.00 O -ATOM 527 N ASP 33 36.989 39.875 3.167 0.00 0.00 N -ATOM 528 H ASP 33 36.583 39.205 3.805 0.00 0.00 H -ATOM 529 CA ASP 33 36.548 41.292 3.191 0.00 0.00 C -ATOM 530 HA ASP 33 37.316 41.924 2.745 0.00 0.00 H -ATOM 531 CB ASP 33 35.392 41.486 2.234 0.00 0.00 C -ATOM 532 HB2 ASP 33 34.950 42.482 2.270 0.00 0.00 H -ATOM 533 HB3 ASP 33 35.661 41.332 1.189 0.00 0.00 H -ATOM 534 CG ASP 33 34.164 40.625 2.558 0.00 0.00 C -ATOM 535 OD1 ASP 33 33.746 40.543 3.717 0.00 0.00 O -ATOM 536 OD2 ASP 33 33.633 40.114 1.597 0.00 0.00 O -ATOM 537 C ASP 33 36.186 41.842 4.644 0.00 0.00 C -ATOM 538 O ASP 33 35.953 43.054 4.813 0.00 0.00 O -ATOM 539 N GLY 34 36.112 40.911 5.628 0.00 0.00 N -ATOM 540 H GLY 34 36.312 39.954 5.378 0.00 0.00 H -ATOM 541 CA GLY 34 35.956 41.195 6.993 0.00 0.00 C -ATOM 542 HA2 GLY 34 36.187 40.264 7.509 0.00 0.00 H -ATOM 543 HA3 GLY 34 36.521 42.072 7.310 0.00 0.00 H -ATOM 544 C GLY 34 34.558 41.519 7.495 0.00 0.00 C -ATOM 545 O GLY 34 34.392 41.595 8.740 0.00 0.00 O -ATOM 546 N THR 35 33.672 41.725 6.540 0.00 0.00 N -ATOM 547 H THR 35 33.924 41.636 5.566 0.00 0.00 H -ATOM 548 CA THR 35 32.237 41.946 6.782 0.00 0.00 C -ATOM 549 HA THR 35 32.058 42.759 7.486 0.00 0.00 H -ATOM 550 CB THR 35 31.495 42.226 5.466 0.00 0.00 C -ATOM 551 HB THR 35 30.490 42.429 5.838 0.00 0.00 H -ATOM 552 CG2 THR 35 32.210 43.298 4.615 0.00 0.00 C -ATOM 553 HG21 THR 35 33.019 42.972 3.961 0.00 0.00 H -ATOM 554 HG22 THR 35 31.519 43.758 3.908 0.00 0.00 H -ATOM 555 HG23 THR 35 32.520 44.146 5.225 0.00 0.00 H -ATOM 556 OG1 THR 35 31.418 41.104 4.594 0.00 0.00 O -ATOM 557 HG1 THR 35 32.294 40.928 4.245 0.00 0.00 H -ATOM 558 C THR 35 31.604 40.678 7.408 0.00 0.00 C -ATOM 559 O THR 35 30.453 40.741 7.758 0.00 0.00 O -ATOM 560 N GLY 36 32.214 39.515 7.501 0.00 0.00 N -ATOM 561 H GLY 36 33.139 39.637 7.115 0.00 0.00 H -ATOM 562 CA GLY 36 31.748 38.212 7.892 0.00 0.00 C -ATOM 563 HA2 GLY 36 30.975 37.861 7.208 0.00 0.00 H -ATOM 564 HA3 GLY 36 32.589 37.536 7.736 0.00 0.00 H -ATOM 565 C GLY 36 31.263 38.058 9.320 0.00 0.00 C -ATOM 566 O GLY 36 31.224 38.984 10.170 0.00 0.00 O -ATOM 567 N GLU 37 30.629 36.880 9.557 0.00 0.00 N -ATOM 568 H GLU 37 30.754 36.118 8.906 0.00 0.00 H -ATOM 569 CA GLU 37 30.002 36.521 10.830 0.00 0.00 C -ATOM 570 HA GLU 37 29.297 37.284 11.159 0.00 0.00 H -ATOM 571 CB GLU 37 29.258 35.194 10.606 0.00 0.00 C -ATOM 572 HB2 GLU 37 28.478 35.405 9.874 0.00 0.00 H -ATOM 573 HB3 GLU 37 29.972 34.543 10.101 0.00 0.00 H -ATOM 574 CG GLU 37 28.647 34.425 11.780 0.00 0.00 C -ATOM 575 HG2 GLU 37 28.275 33.473 11.401 0.00 0.00 H -ATOM 576 HG3 GLU 37 29.446 34.388 12.521 0.00 0.00 H -ATOM 577 CD GLU 37 27.411 35.183 12.441 0.00 0.00 C -ATOM 578 OE1 GLU 37 26.445 34.498 12.818 0.00 0.00 O -ATOM 579 OE2 GLU 37 27.451 36.451 12.637 0.00 0.00 O -ATOM 580 C GLU 37 30.965 36.391 12.049 0.00 0.00 C -ATOM 581 O GLU 37 32.044 35.885 11.870 0.00 0.00 O -ATOM 582 N MET 38 30.707 36.871 13.285 0.00 0.00 N -ATOM 583 H MET 38 29.762 37.191 13.440 0.00 0.00 H -ATOM 584 CA MET 38 31.578 36.907 14.396 0.00 0.00 C -ATOM 585 HA MET 38 32.593 36.735 14.038 0.00 0.00 H -ATOM 586 CB MET 38 31.446 38.262 15.046 0.00 0.00 C -ATOM 587 HB2 MET 38 30.437 38.613 15.259 0.00 0.00 H -ATOM 588 HB3 MET 38 31.794 38.188 16.076 0.00 0.00 H -ATOM 589 CG MET 38 32.186 39.323 14.209 0.00 0.00 C -ATOM 590 HG2 MET 38 33.104 38.814 13.915 0.00 0.00 H -ATOM 591 HG3 MET 38 31.533 39.563 13.370 0.00 0.00 H -ATOM 592 SD MET 38 32.501 40.837 15.084 0.00 0.00 S -ATOM 593 CE MET 38 34.257 40.449 15.534 0.00 0.00 C -ATOM 594 HE1 MET 38 34.445 39.473 15.981 0.00 0.00 H -ATOM 595 HE2 MET 38 34.855 40.328 14.631 0.00 0.00 H -ATOM 596 HE3 MET 38 34.732 41.238 16.116 0.00 0.00 H -ATOM 597 C MET 38 31.309 35.727 15.360 0.00 0.00 C -ATOM 598 O MET 38 30.119 35.385 15.655 0.00 0.00 O -ATOM 599 N VAL 39 32.351 35.120 16.000 0.00 0.00 N -ATOM 600 H VAL 39 33.294 35.395 15.763 0.00 0.00 H -ATOM 601 CA VAL 39 32.364 33.956 16.871 0.00 0.00 C -ATOM 602 HA VAL 39 31.388 33.922 17.354 0.00 0.00 H -ATOM 603 CB VAL 39 32.391 32.635 16.056 0.00 0.00 C -ATOM 604 HB VAL 39 32.567 31.801 16.734 0.00 0.00 H -ATOM 605 CG1 VAL 39 31.068 32.278 15.432 0.00 0.00 C -ATOM 606 HG11 VAL 39 30.243 32.415 16.131 0.00 0.00 H -ATOM 607 HG12 VAL 39 30.939 32.825 14.498 0.00 0.00 H -ATOM 608 HG13 VAL 39 31.201 31.252 15.087 0.00 0.00 H -ATOM 609 CG2 VAL 39 33.532 32.598 15.070 0.00 0.00 C -ATOM 610 HG21 VAL 39 33.270 33.386 14.364 0.00 0.00 H -ATOM 611 HG22 VAL 39 34.471 32.570 15.622 0.00 0.00 H -ATOM 612 HG23 VAL 39 33.496 31.687 14.473 0.00 0.00 H -ATOM 613 C VAL 39 33.423 33.981 17.905 0.00 0.00 C -ATOM 614 O VAL 39 34.418 34.725 17.778 0.00 0.00 O -ATOM 615 N ALA 40 33.306 33.093 18.879 0.00 0.00 N -ATOM 616 H ALA 40 32.464 32.537 18.903 0.00 0.00 H -ATOM 617 CA ALA 40 34.344 32.709 19.800 0.00 0.00 C -ATOM 618 HA ALA 40 35.179 33.410 19.798 0.00 0.00 H -ATOM 619 CB ALA 40 33.824 32.828 21.226 0.00 0.00 C -ATOM 620 HB1 ALA 40 33.277 33.768 21.295 0.00 0.00 H -ATOM 621 HB2 ALA 40 33.087 32.068 21.488 0.00 0.00 H -ATOM 622 HB3 ALA 40 34.662 32.814 21.922 0.00 0.00 H -ATOM 623 C ALA 40 34.978 31.307 19.378 0.00 0.00 C -ATOM 624 O ALA 40 34.290 30.444 18.740 0.00 0.00 O -ATOM 625 N VAL 41 36.201 31.192 19.857 0.00 0.00 N -ATOM 626 H VAL 41 36.653 32.037 20.176 0.00 0.00 H -ATOM 627 CA VAL 41 36.977 29.966 19.994 0.00 0.00 C -ATOM 628 HA VAL 41 36.277 29.188 19.688 0.00 0.00 H -ATOM 629 CB VAL 41 38.028 29.776 18.847 0.00 0.00 C -ATOM 630 HB VAL 41 38.878 30.419 19.077 0.00 0.00 H -ATOM 631 CG1 VAL 41 38.382 28.325 18.701 0.00 0.00 C -ATOM 632 HG11 VAL 41 39.219 28.253 18.006 0.00 0.00 H -ATOM 633 HG12 VAL 41 38.718 27.837 19.616 0.00 0.00 H -ATOM 634 HG13 VAL 41 37.571 27.764 18.236 0.00 0.00 H -ATOM 635 CG2 VAL 41 37.471 30.140 17.460 0.00 0.00 C -ATOM 636 HG21 VAL 41 37.121 31.169 17.391 0.00 0.00 H -ATOM 637 HG22 VAL 41 38.342 30.122 16.804 0.00 0.00 H -ATOM 638 HG23 VAL 41 36.712 29.457 17.078 0.00 0.00 H -ATOM 639 C VAL 41 37.560 29.785 21.359 0.00 0.00 C -ATOM 640 O VAL 41 38.078 30.772 21.975 0.00 0.00 O -ATOM 641 N LYS 42 37.568 28.567 21.870 0.00 0.00 N -ATOM 642 H LYS 42 37.115 27.815 21.371 0.00 0.00 H -ATOM 643 CA LYS 42 38.349 28.138 23.048 0.00 0.00 C -ATOM 644 HA LYS 42 38.871 28.938 23.574 0.00 0.00 H -ATOM 645 CB LYS 42 37.420 27.310 23.980 0.00 0.00 C -ATOM 646 HB2 LYS 42 36.499 27.886 24.077 0.00 0.00 H -ATOM 647 HB3 LYS 42 37.214 26.309 23.600 0.00 0.00 H -ATOM 648 CG LYS 42 38.009 27.272 25.398 0.00 0.00 C -ATOM 649 HG2 LYS 42 38.809 26.534 25.330 0.00 0.00 H -ATOM 650 HG3 LYS 42 38.484 28.232 25.599 0.00 0.00 H -ATOM 651 CD LYS 42 37.009 26.734 26.364 0.00 0.00 C -ATOM 652 HD2 LYS 42 36.029 27.195 26.242 0.00 0.00 H -ATOM 653 HD3 LYS 42 36.946 25.669 26.142 0.00 0.00 H -ATOM 654 CE LYS 42 37.391 26.847 27.839 0.00 0.00 C -ATOM 655 HE2 LYS 42 38.253 26.189 27.951 0.00 0.00 H -ATOM 656 HE3 LYS 42 37.667 27.898 27.935 0.00 0.00 H -ATOM 657 NZ LYS 42 36.354 26.430 28.833 0.00 0.00 N -ATOM 658 HZ1 LYS 42 36.480 26.904 29.715 0.00 0.00 H -ATOM 659 HZ2 LYS 42 35.399 26.440 28.506 0.00 0.00 H -ATOM 660 HZ3 LYS 42 36.540 25.484 29.134 0.00 0.00 H -ATOM 661 C LYS 42 39.527 27.239 22.698 0.00 0.00 C -ATOM 662 O LYS 42 39.388 26.382 21.852 0.00 0.00 O -ATOM 663 N ALA 43 40.635 27.327 23.438 0.00 0.00 N -ATOM 664 H ALA 43 40.566 27.932 24.244 0.00 0.00 H -ATOM 665 CA ALA 43 41.892 26.720 23.047 0.00 0.00 C -ATOM 666 HA ALA 43 41.709 25.697 22.720 0.00 0.00 H -ATOM 667 CB ALA 43 42.491 27.583 21.850 0.00 0.00 C -ATOM 668 HB1 ALA 43 42.354 28.638 22.087 0.00 0.00 H -ATOM 669 HB2 ALA 43 43.528 27.266 21.732 0.00 0.00 H -ATOM 670 HB3 ALA 43 41.899 27.458 20.943 0.00 0.00 H -ATOM 671 C ALA 43 42.958 26.592 24.168 0.00 0.00 C -ATOM 672 O ALA 43 43.292 27.608 24.876 0.00 0.00 O -ATOM 673 N LEU 44 43.503 25.439 24.346 0.00 0.00 N -ATOM 674 H LEU 44 43.176 24.646 23.812 0.00 0.00 H -ATOM 675 CA LEU 44 44.657 25.247 25.151 0.00 0.00 C -ATOM 676 HA LEU 44 44.425 25.676 26.126 0.00 0.00 H -ATOM 677 CB LEU 44 44.974 23.785 25.424 0.00 0.00 C -ATOM 678 HB2 LEU 44 45.496 23.336 24.579 0.00 0.00 H -ATOM 679 HB3 LEU 44 45.703 23.790 26.233 0.00 0.00 H -ATOM 680 CG LEU 44 43.741 22.868 25.737 0.00 0.00 C -ATOM 681 HG LEU 44 43.017 23.020 24.937 0.00 0.00 H -ATOM 682 CD1 LEU 44 44.057 21.410 25.688 0.00 0.00 C -ATOM 683 HD11 LEU 44 44.671 21.023 26.502 0.00 0.00 H -ATOM 684 HD12 LEU 44 43.102 20.885 25.686 0.00 0.00 H -ATOM 685 HD13 LEU 44 44.647 21.159 24.807 0.00 0.00 H -ATOM 686 CD2 LEU 44 43.247 23.194 27.153 0.00 0.00 C -ATOM 687 HD21 LEU 44 42.373 22.608 27.437 0.00 0.00 H -ATOM 688 HD22 LEU 44 43.958 22.797 27.879 0.00 0.00 H -ATOM 689 HD23 LEU 44 42.937 24.236 27.221 0.00 0.00 H -ATOM 690 C LEU 44 45.849 25.893 24.661 0.00 0.00 C -ATOM 691 O LEU 44 46.002 26.360 23.479 0.00 0.00 O -ATOM 692 N LYS 45 46.890 26.073 25.511 0.00 0.00 N -ATOM 693 H LYS 45 46.755 25.686 26.434 0.00 0.00 H -ATOM 694 CA LYS 45 48.238 26.533 25.033 0.00 0.00 C -ATOM 695 HA LYS 45 48.035 27.369 24.364 0.00 0.00 H -ATOM 696 CB LYS 45 49.034 27.112 26.301 0.00 0.00 C -ATOM 697 HB2 LYS 45 49.944 27.637 26.011 0.00 0.00 H -ATOM 698 HB3 LYS 45 48.359 27.804 26.805 0.00 0.00 H -ATOM 699 CG LYS 45 49.245 26.046 27.364 0.00 0.00 C -ATOM 700 HG2 LYS 45 48.352 25.466 27.595 0.00 0.00 H -ATOM 701 HG3 LYS 45 50.000 25.389 26.933 0.00 0.00 H -ATOM 702 CD LYS 45 49.787 26.631 28.694 0.00 0.00 C -ATOM 703 HD2 LYS 45 50.024 25.873 29.441 0.00 0.00 H -ATOM 704 HD3 LYS 45 50.724 27.144 28.478 0.00 0.00 H -ATOM 705 CE LYS 45 48.844 27.672 29.330 0.00 0.00 C -ATOM 706 HE2 LYS 45 48.710 28.532 28.673 0.00 0.00 H -ATOM 707 HE3 LYS 45 47.941 27.104 29.552 0.00 0.00 H -ATOM 708 NZ LYS 45 49.393 28.213 30.597 0.00 0.00 N -ATOM 709 HZ1 LYS 45 48.761 28.922 30.941 0.00 0.00 H -ATOM 710 HZ2 LYS 45 49.439 27.557 31.363 0.00 0.00 H -ATOM 711 HZ3 LYS 45 50.341 28.546 30.493 0.00 0.00 H -ATOM 712 C LYS 45 48.996 25.465 24.275 0.00 0.00 C -ATOM 713 O LYS 45 48.629 24.286 24.318 0.00 0.00 O -ATOM 714 N ALA 46 50.028 25.857 23.531 0.00 0.00 N -ATOM 715 H ALA 46 50.449 26.722 23.839 0.00 0.00 H -ATOM 716 CA ALA 46 50.890 24.910 22.689 0.00 0.00 C -ATOM 717 HA ALA 46 50.237 24.490 21.924 0.00 0.00 H -ATOM 718 CB ALA 46 51.799 25.859 21.960 0.00 0.00 C -ATOM 719 HB1 ALA 46 52.166 26.747 22.474 0.00 0.00 H -ATOM 720 HB2 ALA 46 52.652 25.263 21.636 0.00 0.00 H -ATOM 721 HB3 ALA 46 51.222 26.032 21.051 0.00 0.00 H -ATOM 722 C ALA 46 51.621 23.839 23.581 0.00 0.00 C -ATOM 723 O ALA 46 51.964 22.728 23.144 0.00 0.00 O -ATOM 724 N ASP 47 51.892 24.287 24.827 0.00 0.00 N -ATOM 725 H ASP 47 51.531 25.196 25.081 0.00 0.00 H -ATOM 726 CA ASP 47 52.650 23.584 25.898 0.00 0.00 C -ATOM 727 HA ASP 47 53.337 22.840 25.495 0.00 0.00 H -ATOM 728 CB ASP 47 53.345 24.711 26.654 0.00 0.00 C -ATOM 729 HB2 ASP 47 52.618 25.404 27.079 0.00 0.00 H -ATOM 730 HB3 ASP 47 53.868 24.364 27.545 0.00 0.00 H -ATOM 731 CG ASP 47 54.429 25.421 25.876 0.00 0.00 C -ATOM 732 OD1 ASP 47 55.107 24.847 24.991 0.00 0.00 O -ATOM 733 OD2 ASP 47 54.596 26.663 26.116 0.00 0.00 O -ATOM 734 C ASP 47 51.750 22.869 26.940 0.00 0.00 C -ATOM 735 O ASP 47 52.197 22.545 28.086 0.00 0.00 O -ATOM 736 N CYS 48 50.501 22.659 26.590 0.00 0.00 N -ATOM 737 H CYS 48 50.138 23.028 25.722 0.00 0.00 H -ATOM 738 CA CYS 48 49.571 21.854 27.414 0.00 0.00 C -ATOM 739 HA CYS 48 49.494 22.320 28.396 0.00 0.00 H -ATOM 740 CB CYS 48 48.196 22.032 26.835 0.00 0.00 C -ATOM 741 HB2 CYS 48 48.050 23.097 26.651 0.00 0.00 H -ATOM 742 HB3 CYS 48 48.154 21.405 25.944 0.00 0.00 H -ATOM 743 SG CYS 48 46.937 21.265 27.741 0.00 0.00 S -ATOM 744 HG CYS 48 47.050 21.985 28.861 0.00 0.00 H -ATOM 745 C CYS 48 49.964 20.405 27.625 0.00 0.00 C -ATOM 746 O CYS 48 50.482 19.778 26.671 0.00 0.00 O -ATOM 747 N GLY 49 49.759 19.856 28.840 0.00 0.00 N -ATOM 748 H GLY 49 49.487 20.439 29.618 0.00 0.00 H -ATOM 749 CA GLY 49 50.005 18.415 29.045 0.00 0.00 C -ATOM 750 HA2 GLY 49 51.064 18.263 28.835 0.00 0.00 H -ATOM 751 HA3 GLY 49 49.873 18.192 30.103 0.00 0.00 H -ATOM 752 C GLY 49 49.047 17.599 28.217 0.00 0.00 C -ATOM 753 O GLY 49 47.872 17.949 28.206 0.00 0.00 O -ATOM 754 N PRO 50 49.489 16.407 27.730 0.00 0.00 N -ATOM 755 CD PRO 50 50.665 15.653 28.126 0.00 0.00 C -ATOM 756 HD2 PRO 50 50.901 15.666 29.190 0.00 0.00 H -ATOM 757 HD3 PRO 50 51.555 15.926 27.559 0.00 0.00 H -ATOM 758 CG PRO 50 50.445 14.231 27.737 0.00 0.00 C -ATOM 759 HG2 PRO 50 49.897 13.616 28.452 0.00 0.00 H -ATOM 760 HG3 PRO 50 51.410 13.776 27.516 0.00 0.00 H -ATOM 761 CB PRO 50 49.552 14.380 26.479 0.00 0.00 C -ATOM 762 HB2 PRO 50 49.003 13.444 26.383 0.00 0.00 H -ATOM 763 HB3 PRO 50 50.076 14.670 25.568 0.00 0.00 H -ATOM 764 CA PRO 50 48.623 15.537 26.926 0.00 0.00 C -ATOM 765 HA PRO 50 48.312 16.150 26.080 0.00 0.00 H -ATOM 766 C PRO 50 47.329 15.030 27.594 0.00 0.00 C -ATOM 767 O PRO 50 46.280 14.805 26.913 0.00 0.00 O -ATOM 768 N GLN 51 47.429 14.924 28.865 0.00 0.00 N -ATOM 769 H GLN 51 48.298 15.114 29.342 0.00 0.00 H -ATOM 770 CA GLN 51 46.320 14.379 29.709 0.00 0.00 C -ATOM 771 HA GLN 51 45.965 13.472 29.221 0.00 0.00 H -ATOM 772 CB GLN 51 46.793 13.827 31.110 0.00 0.00 C -ATOM 773 HB2 GLN 51 45.952 13.327 31.592 0.00 0.00 H -ATOM 774 HB3 GLN 51 47.669 13.179 31.076 0.00 0.00 H -ATOM 775 CG GLN 51 47.033 14.927 32.099 0.00 0.00 C -ATOM 776 HG2 GLN 51 46.284 15.719 32.072 0.00 0.00 H -ATOM 777 HG3 GLN 51 47.109 14.568 33.125 0.00 0.00 H -ATOM 778 CD GLN 51 48.296 15.753 31.839 0.00 0.00 C -ATOM 779 OE1 GLN 51 49.178 15.376 31.034 0.00 0.00 O -ATOM 780 NE2 GLN 51 48.382 16.889 32.492 0.00 0.00 N -ATOM 781 HE21 GLN 51 47.756 17.018 33.274 0.00 0.00 H -ATOM 782 HE22 GLN 51 49.100 17.565 32.274 0.00 0.00 H -ATOM 783 C GLN 51 45.231 15.486 29.796 0.00 0.00 C -ATOM 784 O GLN 51 44.098 15.182 29.985 0.00 0.00 O -ATOM 785 N HIE 52 45.640 16.779 29.718 0.00 0.00 N -ATOM 786 H HIE 52 46.632 16.938 29.618 0.00 0.00 H -ATOM 787 CA HIE 52 44.711 17.910 29.724 0.00 0.00 C -ATOM 788 HA HIE 52 43.895 17.714 30.420 0.00 0.00 H -ATOM 789 CB HIE 52 45.495 19.028 30.441 0.00 0.00 C -ATOM 790 HB2 HIE 52 46.131 18.629 31.231 0.00 0.00 H -ATOM 791 HB3 HIE 52 45.967 19.594 29.639 0.00 0.00 H -ATOM 792 CG HIE 52 44.571 20.050 31.058 0.00 0.00 C -ATOM 793 ND1 HIE 52 43.680 19.830 32.134 0.00 0.00 N -ATOM 794 CE1 HIE 52 43.154 21.049 32.398 0.00 0.00 C -ATOM 795 HE1 HIE 52 42.461 21.160 33.219 0.00 0.00 H -ATOM 796 NE2 HIE 52 43.735 21.983 31.700 0.00 0.00 N -ATOM 797 HE2 HIE 52 43.737 22.970 31.914 0.00 0.00 H -ATOM 798 CD2 HIE 52 44.621 21.417 30.850 0.00 0.00 C -ATOM 799 HD2 HIE 52 45.431 21.887 30.312 0.00 0.00 H -ATOM 800 C HIE 52 44.118 18.147 28.261 0.00 0.00 C -ATOM 801 O HIE 52 42.909 18.396 28.188 0.00 0.00 O -ATOM 802 N ARG 53 44.838 17.848 27.203 0.00 0.00 N -ATOM 803 H ARG 53 45.823 17.841 27.430 0.00 0.00 H -ATOM 804 CA ARG 53 44.347 17.724 25.852 0.00 0.00 C -ATOM 805 HA ARG 53 43.736 18.600 25.634 0.00 0.00 H -ATOM 806 CB ARG 53 45.482 17.539 24.824 0.00 0.00 C -ATOM 807 HB2 ARG 53 45.958 16.561 24.906 0.00 0.00 H -ATOM 808 HB3 ARG 53 45.124 17.366 23.809 0.00 0.00 H -ATOM 809 CG ARG 53 46.740 18.501 24.806 0.00 0.00 C -ATOM 810 HG2 ARG 53 46.404 19.506 24.549 0.00 0.00 H -ATOM 811 HG3 ARG 53 47.240 18.633 25.766 0.00 0.00 H -ATOM 812 CD ARG 53 47.770 18.073 23.804 0.00 0.00 C -ATOM 813 HD2 ARG 53 48.197 17.131 24.148 0.00 0.00 H -ATOM 814 HD3 ARG 53 47.295 17.935 22.832 0.00 0.00 H -ATOM 815 NE ARG 53 48.920 19.021 23.818 0.00 0.00 N -ATOM 816 HE ARG 53 48.715 20.009 23.855 0.00 0.00 H -ATOM 817 CZ ARG 53 50.201 18.872 23.449 0.00 0.00 C -ATOM 818 NH1 ARG 53 50.791 17.690 23.472 0.00 0.00 N -ATOM 819 HH11 ARG 53 50.383 16.767 23.515 0.00 0.00 H -ATOM 820 HH12 ARG 53 51.784 17.602 23.310 0.00 0.00 H -ATOM 821 NH2 ARG 53 50.943 19.878 23.191 0.00 0.00 N -ATOM 822 HH21 ARG 53 50.564 20.814 23.197 0.00 0.00 H -ATOM 823 HH22 ARG 53 51.887 19.724 22.869 0.00 0.00 H -ATOM 824 C ARG 53 43.375 16.603 25.759 0.00 0.00 C -ATOM 825 O ARG 53 42.371 16.797 25.115 0.00 0.00 O -ATOM 826 N SER 54 43.561 15.571 26.501 0.00 0.00 N -ATOM 827 H SER 54 44.463 15.513 26.953 0.00 0.00 H -ATOM 828 CA SER 54 42.662 14.484 26.589 0.00 0.00 C -ATOM 829 HA SER 54 42.442 14.168 25.569 0.00 0.00 H -ATOM 830 CB SER 54 43.285 13.235 27.271 0.00 0.00 C -ATOM 831 HB2 SER 54 44.316 13.088 26.950 0.00 0.00 H -ATOM 832 HB3 SER 54 43.207 13.497 28.326 0.00 0.00 H -ATOM 833 OG SER 54 42.601 12.050 27.130 0.00 0.00 O -ATOM 834 HG SER 54 41.754 12.044 27.582 0.00 0.00 H -ATOM 835 C SER 54 41.369 14.902 27.342 0.00 0.00 C -ATOM 836 O SER 54 40.273 14.827 26.733 0.00 0.00 O -ATOM 837 N GLY 55 41.521 15.437 28.516 0.00 0.00 N -ATOM 838 H GLY 55 42.487 15.450 28.810 0.00 0.00 H -ATOM 839 CA GLY 55 40.365 15.909 29.342 0.00 0.00 C -ATOM 840 HA2 GLY 55 39.702 15.115 29.684 0.00 0.00 H -ATOM 841 HA3 GLY 55 40.922 16.362 30.163 0.00 0.00 H -ATOM 842 C GLY 55 39.502 17.010 28.813 0.00 0.00 C -ATOM 843 O GLY 55 38.285 17.052 29.106 0.00 0.00 O -ATOM 844 N TRP 56 40.115 17.883 27.955 0.00 0.00 N -ATOM 845 H TRP 56 41.092 17.762 27.727 0.00 0.00 H -ATOM 846 CA TRP 56 39.402 18.939 27.224 0.00 0.00 C -ATOM 847 HA TRP 56 38.948 19.643 27.922 0.00 0.00 H -ATOM 848 CB TRP 56 40.490 19.736 26.439 0.00 0.00 C -ATOM 849 HB2 TRP 56 41.104 20.263 27.169 0.00 0.00 H -ATOM 850 HB3 TRP 56 41.192 18.984 26.077 0.00 0.00 H -ATOM 851 CG TRP 56 40.009 20.571 25.325 0.00 0.00 C -ATOM 852 CD1 TRP 56 40.763 20.640 24.155 0.00 0.00 C -ATOM 853 HD1 TRP 56 41.476 19.880 23.873 0.00 0.00 H -ATOM 854 NE1 TRP 56 40.158 21.607 23.383 0.00 0.00 N -ATOM 855 HE1 TRP 56 40.404 21.602 22.403 0.00 0.00 H -ATOM 856 CE2 TRP 56 39.057 22.195 23.942 0.00 0.00 C -ATOM 857 CZ2 TRP 56 38.220 23.245 23.535 0.00 0.00 C -ATOM 858 HZ2 TRP 56 38.425 23.785 22.622 0.00 0.00 H -ATOM 859 CH2 TRP 56 37.182 23.564 24.419 0.00 0.00 C -ATOM 860 HH2 TRP 56 36.463 24.308 24.110 0.00 0.00 H -ATOM 861 CZ3 TRP 56 37.023 22.940 25.658 0.00 0.00 C -ATOM 862 HZ3 TRP 56 36.131 23.149 26.229 0.00 0.00 H -ATOM 863 CE3 TRP 56 37.968 21.984 26.119 0.00 0.00 C -ATOM 864 HE3 TRP 56 37.932 21.468 27.067 0.00 0.00 H -ATOM 865 CD2 TRP 56 38.965 21.583 25.258 0.00 0.00 C -ATOM 866 C TRP 56 38.242 18.479 26.359 0.00 0.00 C -ATOM 867 O TRP 56 37.226 19.208 26.210 0.00 0.00 O -ATOM 868 N LYS 57 38.221 17.236 25.955 0.00 0.00 N -ATOM 869 H LYS 57 39.042 16.652 26.023 0.00 0.00 H -ATOM 870 CA LYS 57 37.178 16.559 25.196 0.00 0.00 C -ATOM 871 HA LYS 57 36.940 17.203 24.349 0.00 0.00 H -ATOM 872 CB LYS 57 37.688 15.146 24.709 0.00 0.00 C -ATOM 873 HB2 LYS 57 38.625 15.247 24.163 0.00 0.00 H -ATOM 874 HB3 LYS 57 37.927 14.669 25.660 0.00 0.00 H -ATOM 875 CG LYS 57 36.720 14.249 23.858 0.00 0.00 C -ATOM 876 HG2 LYS 57 37.258 13.328 23.631 0.00 0.00 H -ATOM 877 HG3 LYS 57 35.865 13.886 24.429 0.00 0.00 H -ATOM 878 CD LYS 57 36.291 14.983 22.549 0.00 0.00 C -ATOM 879 HD2 LYS 57 35.447 15.611 22.835 0.00 0.00 H -ATOM 880 HD3 LYS 57 37.095 15.569 22.104 0.00 0.00 H -ATOM 881 CE LYS 57 35.856 13.997 21.506 0.00 0.00 C -ATOM 882 HE2 LYS 57 35.643 14.454 20.540 0.00 0.00 H -ATOM 883 HE3 LYS 57 36.694 13.326 21.325 0.00 0.00 H -ATOM 884 NZ LYS 57 34.701 13.272 22.000 0.00 0.00 N -ATOM 885 HZ1 LYS 57 34.253 12.745 21.264 0.00 0.00 H -ATOM 886 HZ2 LYS 57 34.882 12.690 22.806 0.00 0.00 H -ATOM 887 HZ3 LYS 57 33.950 13.936 22.124 0.00 0.00 H -ATOM 888 C LYS 57 35.910 16.487 25.929 0.00 0.00 C -ATOM 889 O LYS 57 34.884 16.438 25.368 0.00 0.00 O -ATOM 890 N GLN 58 36.020 16.379 27.285 0.00 0.00 N -ATOM 891 H GLN 58 36.904 16.525 27.750 0.00 0.00 H -ATOM 892 CA GLN 58 34.883 16.328 28.190 0.00 0.00 C -ATOM 893 HA GLN 58 34.155 15.624 27.787 0.00 0.00 H -ATOM 894 CB GLN 58 35.278 15.899 29.632 0.00 0.00 C -ATOM 895 HB2 GLN 58 35.843 16.703 30.104 0.00 0.00 H -ATOM 896 HB3 GLN 58 34.424 15.877 30.310 0.00 0.00 H -ATOM 897 CG GLN 58 36.061 14.631 29.757 0.00 0.00 C -ATOM 898 HG2 GLN 58 35.580 13.930 29.075 0.00 0.00 H -ATOM 899 HG3 GLN 58 37.077 14.773 29.389 0.00 0.00 H -ATOM 900 CD GLN 58 36.155 13.971 31.124 0.00 0.00 C -ATOM 901 OE1 GLN 58 36.030 14.613 32.144 0.00 0.00 O -ATOM 902 NE2 GLN 58 36.281 12.643 31.280 0.00 0.00 N -ATOM 903 HE21 GLN 58 36.358 12.118 30.421 0.00 0.00 H -ATOM 904 HE22 GLN 58 36.173 12.243 32.201 0.00 0.00 H -ATOM 905 C GLN 58 34.131 17.658 28.147 0.00 0.00 C -ATOM 906 O GLN 58 32.893 17.513 28.047 0.00 0.00 O -ATOM 907 N GLU 59 34.772 18.819 28.177 0.00 0.00 N -ATOM 908 H GLU 59 35.776 18.933 28.181 0.00 0.00 H -ATOM 909 CA GLU 59 33.986 19.991 27.840 0.00 0.00 C -ATOM 910 HA GLU 59 33.070 19.901 28.424 0.00 0.00 H -ATOM 911 CB GLU 59 34.728 21.290 28.348 0.00 0.00 C -ATOM 912 HB2 GLU 59 34.933 21.141 29.409 0.00 0.00 H -ATOM 913 HB3 GLU 59 35.648 21.488 27.798 0.00 0.00 H -ATOM 914 CG GLU 59 33.921 22.649 28.127 0.00 0.00 C -ATOM 915 HG2 GLU 59 33.781 22.824 27.060 0.00 0.00 H -ATOM 916 HG3 GLU 59 32.975 22.635 28.668 0.00 0.00 H -ATOM 917 CD GLU 59 34.685 23.867 28.602 0.00 0.00 C -ATOM 918 OE1 GLU 59 35.885 23.721 29.002 0.00 0.00 O -ATOM 919 OE2 GLU 59 34.113 24.979 28.696 0.00 0.00 O -ATOM 920 C GLU 59 33.495 20.137 26.371 0.00 0.00 C -ATOM 921 O GLU 59 32.360 20.687 26.139 0.00 0.00 O -ATOM 922 N ILE 60 34.274 19.632 25.355 0.00 0.00 N -ATOM 923 H ILE 60 35.224 19.396 25.601 0.00 0.00 H -ATOM 924 CA ILE 60 33.906 19.809 23.888 0.00 0.00 C -ATOM 925 HA ILE 60 33.751 20.835 23.555 0.00 0.00 H -ATOM 926 CB ILE 60 35.107 19.219 23.039 0.00 0.00 C -ATOM 927 HB ILE 60 35.388 18.345 23.628 0.00 0.00 H -ATOM 928 CG2 ILE 60 34.592 18.746 21.666 0.00 0.00 C -ATOM 929 HG21 ILE 60 34.000 19.498 21.146 0.00 0.00 H -ATOM 930 HG22 ILE 60 35.447 18.392 21.089 0.00 0.00 H -ATOM 931 HG23 ILE 60 33.930 17.889 21.786 0.00 0.00 H -ATOM 932 CG1 ILE 60 36.239 20.256 22.924 0.00 0.00 C -ATOM 933 HG12 ILE 60 36.062 21.016 22.163 0.00 0.00 H -ATOM 934 HG13 ILE 60 36.216 20.708 23.916 0.00 0.00 H -ATOM 935 CD1 ILE 60 37.532 19.493 22.597 0.00 0.00 C -ATOM 936 HD11 ILE 60 38.017 19.130 23.503 0.00 0.00 H -ATOM 937 HD12 ILE 60 37.290 18.546 22.115 0.00 0.00 H -ATOM 938 HD13 ILE 60 38.185 20.138 22.009 0.00 0.00 H -ATOM 939 C ILE 60 32.543 19.142 23.705 0.00 0.00 C -ATOM 940 O ILE 60 31.665 19.593 23.019 0.00 0.00 O -ATOM 941 N ASP 61 32.410 17.899 24.147 0.00 0.00 N -ATOM 942 H ASP 61 33.237 17.546 24.607 0.00 0.00 H -ATOM 943 CA ASP 61 31.203 17.158 23.951 0.00 0.00 C -ATOM 944 HA ASP 61 30.960 17.259 22.893 0.00 0.00 H -ATOM 945 CB ASP 61 31.420 15.691 24.252 0.00 0.00 C -ATOM 946 HB2 ASP 61 31.745 15.580 25.287 0.00 0.00 H -ATOM 947 HB3 ASP 61 30.475 15.153 24.184 0.00 0.00 H -ATOM 948 CG ASP 61 32.361 14.857 23.378 0.00 0.00 C -ATOM 949 OD1 ASP 61 32.832 13.842 23.973 0.00 0.00 O -ATOM 950 OD2 ASP 61 32.673 15.188 22.191 0.00 0.00 O -ATOM 951 C ASP 61 30.019 17.699 24.821 0.00 0.00 C -ATOM 952 O ASP 61 28.933 17.821 24.375 0.00 0.00 O -ATOM 953 N ILE 62 30.219 18.260 26.010 0.00 0.00 N -ATOM 954 H ILE 62 31.183 18.239 26.312 0.00 0.00 H -ATOM 955 CA ILE 62 29.149 18.747 26.893 0.00 0.00 C -ATOM 956 HA ILE 62 28.335 18.022 26.891 0.00 0.00 H -ATOM 957 CB ILE 62 29.698 18.947 28.368 0.00 0.00 C -ATOM 958 HB ILE 62 30.731 19.294 28.336 0.00 0.00 H -ATOM 959 CG2 ILE 62 28.869 19.914 29.143 0.00 0.00 C -ATOM 960 HG21 ILE 62 29.036 20.940 28.816 0.00 0.00 H -ATOM 961 HG22 ILE 62 27.806 19.702 29.028 0.00 0.00 H -ATOM 962 HG23 ILE 62 29.110 19.853 30.204 0.00 0.00 H -ATOM 963 CG1 ILE 62 29.844 17.551 29.081 0.00 0.00 C -ATOM 964 HG12 ILE 62 28.965 16.907 29.082 0.00 0.00 H -ATOM 965 HG13 ILE 62 30.560 16.936 28.535 0.00 0.00 H -ATOM 966 CD1 ILE 62 30.424 17.565 30.472 0.00 0.00 C -ATOM 967 HD11 ILE 62 29.943 18.164 31.246 0.00 0.00 H -ATOM 968 HD12 ILE 62 30.393 16.528 30.806 0.00 0.00 H -ATOM 969 HD13 ILE 62 31.445 17.946 30.436 0.00 0.00 H -ATOM 970 C ILE 62 28.634 20.078 26.248 0.00 0.00 C -ATOM 971 O ILE 62 27.419 20.143 25.884 0.00 0.00 O -ATOM 972 N LEU 63 29.464 21.058 25.805 0.00 0.00 N -ATOM 973 H LEU 63 30.468 20.954 25.844 0.00 0.00 H -ATOM 974 CA LEU 63 29.004 22.312 25.239 0.00 0.00 C -ATOM 975 HA LEU 63 28.198 22.610 25.911 0.00 0.00 H -ATOM 976 CB LEU 63 30.166 23.315 25.275 0.00 0.00 C -ATOM 977 HB2 LEU 63 30.519 23.302 26.307 0.00 0.00 H -ATOM 978 HB3 LEU 63 30.956 23.051 24.573 0.00 0.00 H -ATOM 979 CG LEU 63 29.701 24.752 24.810 0.00 0.00 C -ATOM 980 HG LEU 63 28.675 24.674 25.167 0.00 0.00 H -ATOM 981 CD1 LEU 63 30.590 25.722 25.563 0.00 0.00 C -ATOM 982 HD11 LEU 63 30.288 25.741 26.610 0.00 0.00 H -ATOM 983 HD12 LEU 63 31.639 25.434 25.493 0.00 0.00 H -ATOM 984 HD13 LEU 63 30.296 26.680 25.132 0.00 0.00 H -ATOM 985 CD2 LEU 63 29.693 25.049 23.317 0.00 0.00 C -ATOM 986 HD21 LEU 63 30.708 25.029 22.920 0.00 0.00 H -ATOM 987 HD22 LEU 63 29.378 24.216 22.689 0.00 0.00 H -ATOM 988 HD23 LEU 63 29.091 25.925 23.078 0.00 0.00 H -ATOM 989 C LEU 63 28.327 22.011 23.866 0.00 0.00 C -ATOM 990 O LEU 63 27.347 22.711 23.499 0.00 0.00 O -ATOM 991 N ARG 64 28.708 20.964 23.123 0.00 0.00 N -ATOM 992 H ARG 64 29.529 20.442 23.394 0.00 0.00 H -ATOM 993 CA ARG 64 28.060 20.543 21.876 0.00 0.00 C -ATOM 994 HA ARG 64 27.971 21.406 21.216 0.00 0.00 H -ATOM 995 CB ARG 64 28.972 19.500 21.098 0.00 0.00 C -ATOM 996 HB2 ARG 64 29.974 19.890 20.914 0.00 0.00 H -ATOM 997 HB3 ARG 64 29.056 18.619 21.734 0.00 0.00 H -ATOM 998 CG ARG 64 28.280 19.242 19.703 0.00 0.00 C -ATOM 999 HG2 ARG 64 27.251 18.894 19.792 0.00 0.00 H -ATOM 1000 HG3 ARG 64 28.116 20.182 19.176 0.00 0.00 H -ATOM 1001 CD ARG 64 29.149 18.236 18.956 0.00 0.00 C -ATOM 1002 HD2 ARG 64 28.987 18.379 17.887 0.00 0.00 H -ATOM 1003 HD3 ARG 64 30.185 18.573 18.971 0.00 0.00 H -ATOM 1004 NE ARG 64 28.927 16.943 19.495 0.00 0.00 N -ATOM 1005 HE ARG 64 28.005 16.539 19.577 0.00 0.00 H -ATOM 1006 CZ ARG 64 29.892 16.247 20.110 0.00 0.00 C -ATOM 1007 NH1 ARG 64 31.175 16.636 20.231 0.00 0.00 N -ATOM 1008 HH11 ARG 64 31.518 17.381 19.642 0.00 0.00 H -ATOM 1009 HH12 ARG 64 31.762 16.171 20.909 0.00 0.00 H -ATOM 1010 NH2 ARG 64 29.638 15.063 20.692 0.00 0.00 N -ATOM 1011 HH21 ARG 64 28.689 14.716 20.697 0.00 0.00 H -ATOM 1012 HH22 ARG 64 30.401 14.418 20.839 0.00 0.00 H -ATOM 1013 C ARG 64 26.664 19.950 22.226 0.00 0.00 C -ATOM 1014 O ARG 64 25.706 20.223 21.488 0.00 0.00 O -ATOM 1015 N THR 65 26.550 19.151 23.307 0.00 0.00 N -ATOM 1016 H THR 65 27.328 18.830 23.866 0.00 0.00 H -ATOM 1017 CA THR 65 25.274 18.456 23.694 0.00 0.00 C -ATOM 1018 HA THR 65 24.636 18.396 22.812 0.00 0.00 H -ATOM 1019 CB THR 65 25.519 16.997 24.102 0.00 0.00 C -ATOM 1020 HB THR 65 24.540 16.549 24.277 0.00 0.00 H -ATOM 1021 CG2 THR 65 26.180 16.247 22.904 0.00 0.00 C -ATOM 1022 HG21 THR 65 27.189 16.622 22.728 0.00 0.00 H -ATOM 1023 HG22 THR 65 26.309 15.184 23.104 0.00 0.00 H -ATOM 1024 HG23 THR 65 25.482 16.389 22.079 0.00 0.00 H -ATOM 1025 OG1 THR 65 26.245 16.964 25.346 0.00 0.00 O -ATOM 1026 HG1 THR 65 27.081 17.429 25.263 0.00 0.00 H -ATOM 1027 C THR 65 24.241 19.116 24.615 0.00 0.00 C -ATOM 1028 O THR 65 23.135 18.617 24.691 0.00 0.00 O -ATOM 1029 N LEU 66 24.634 20.200 25.288 0.00 0.00 N -ATOM 1030 H LEU 66 25.595 20.510 25.293 0.00 0.00 H -ATOM 1031 CA LEU 66 23.650 21.075 25.949 0.00 0.00 C -ATOM 1032 HA LEU 66 22.850 20.524 26.442 0.00 0.00 H -ATOM 1033 CB LEU 66 24.307 21.950 27.022 0.00 0.00 C -ATOM 1034 HB2 LEU 66 24.917 22.648 26.449 0.00 0.00 H -ATOM 1035 HB3 LEU 66 23.482 22.535 27.426 0.00 0.00 H -ATOM 1036 CG LEU 66 25.175 21.405 28.193 0.00 0.00 C -ATOM 1037 HG LEU 66 25.976 20.820 27.740 0.00 0.00 H -ATOM 1038 CD1 LEU 66 25.595 22.497 29.120 0.00 0.00 C -ATOM 1039 HD11 LEU 66 24.748 23.176 29.222 0.00 0.00 H -ATOM 1040 HD12 LEU 66 25.837 22.035 30.077 0.00 0.00 H -ATOM 1041 HD13 LEU 66 26.351 23.176 28.726 0.00 0.00 H -ATOM 1042 CD2 LEU 66 24.331 20.292 28.841 0.00 0.00 C -ATOM 1043 HD21 LEU 66 23.384 20.715 29.176 0.00 0.00 H -ATOM 1044 HD22 LEU 66 24.202 19.424 28.193 0.00 0.00 H -ATOM 1045 HD23 LEU 66 24.806 19.953 29.761 0.00 0.00 H -ATOM 1046 C LEU 66 22.785 21.857 24.857 0.00 0.00 C -ATOM 1047 O LEU 66 23.046 21.988 23.669 0.00 0.00 O -ATOM 1048 N TYR 67 21.639 22.460 25.258 0.00 0.00 N -ATOM 1049 H TYR 67 21.348 22.183 26.185 0.00 0.00 H -ATOM 1050 CA TYR 67 20.838 23.328 24.442 0.00 0.00 C -ATOM 1051 HA TYR 67 21.487 23.964 23.840 0.00 0.00 H -ATOM 1052 CB TYR 67 20.129 22.456 23.403 0.00 0.00 C -ATOM 1053 HB2 TYR 67 20.862 21.928 22.793 0.00 0.00 H -ATOM 1054 HB3 TYR 67 19.503 21.671 23.826 0.00 0.00 H -ATOM 1055 CG TYR 67 19.236 23.224 22.427 0.00 0.00 C -ATOM 1056 CD1 TYR 67 19.854 24.006 21.368 0.00 0.00 C -ATOM 1057 HD1 TYR 67 20.931 24.073 21.317 0.00 0.00 H -ATOM 1058 CE1 TYR 67 19.068 24.545 20.309 0.00 0.00 C -ATOM 1059 HE1 TYR 67 19.477 25.026 19.433 0.00 0.00 H -ATOM 1060 CZ TYR 67 17.668 24.422 20.360 0.00 0.00 C -ATOM 1061 OH TYR 67 16.974 24.896 19.326 0.00 0.00 O -ATOM 1062 HH TYR 67 16.084 24.557 19.210 0.00 0.00 H -ATOM 1063 CE2 TYR 67 17.014 23.807 21.480 0.00 0.00 C -ATOM 1064 HE2 TYR 67 15.946 23.683 21.588 0.00 0.00 H -ATOM 1065 CD2 TYR 67 17.882 23.078 22.376 0.00 0.00 C -ATOM 1066 HD2 TYR 67 17.433 22.626 23.248 0.00 0.00 H -ATOM 1067 C TYR 67 19.821 24.109 25.289 0.00 0.00 C -ATOM 1068 O TYR 67 18.753 23.570 25.618 0.00 0.00 O -ATOM 1069 N HIE 68 20.091 25.386 25.552 0.00 0.00 N -ATOM 1070 H HIE 68 20.951 25.663 25.101 0.00 0.00 H -ATOM 1071 CA HIE 68 19.122 26.288 26.259 0.00 0.00 C -ATOM 1072 HA HIE 68 18.104 25.982 26.020 0.00 0.00 H -ATOM 1073 CB HIE 68 19.245 26.060 27.775 0.00 0.00 C -ATOM 1074 HB2 HIE 68 19.275 24.994 28.000 0.00 0.00 H -ATOM 1075 HB3 HIE 68 20.243 26.446 27.981 0.00 0.00 H -ATOM 1076 CG HIE 68 18.252 26.809 28.577 0.00 0.00 C -ATOM 1077 ND1 HIE 68 18.320 28.037 29.220 0.00 0.00 N -ATOM 1078 CE1 HIE 68 17.220 28.193 29.952 0.00 0.00 C -ATOM 1079 HE1 HIE 68 17.053 28.969 30.684 0.00 0.00 H -ATOM 1080 NE2 HIE 68 16.369 27.174 29.734 0.00 0.00 N -ATOM 1081 HE2 HIE 68 15.485 27.067 30.211 0.00 0.00 H -ATOM 1082 CD2 HIE 68 17.045 26.326 28.862 0.00 0.00 C -ATOM 1083 HD2 HIE 68 16.718 25.349 28.541 0.00 0.00 H -ATOM 1084 C HIE 68 19.413 27.737 25.874 0.00 0.00 C -ATOM 1085 O HIE 68 20.564 28.111 25.615 0.00 0.00 O -ATOM 1086 N GLU 69 18.433 28.624 26.028 0.00 0.00 N -ATOM 1087 H GLU 69 17.536 28.214 26.248 0.00 0.00 H -ATOM 1088 CA GLU 69 18.549 30.017 25.634 0.00 0.00 C -ATOM 1089 HA GLU 69 19.068 30.083 24.678 0.00 0.00 H -ATOM 1090 CB GLU 69 17.106 30.519 25.365 0.00 0.00 C -ATOM 1091 HB2 GLU 69 16.679 30.649 26.360 0.00 0.00 H -ATOM 1092 HB3 GLU 69 17.122 31.517 24.928 0.00 0.00 H -ATOM 1093 CG GLU 69 16.124 29.642 24.632 0.00 0.00 C -ATOM 1094 HG2 GLU 69 15.275 30.253 24.325 0.00 0.00 H -ATOM 1095 HG3 GLU 69 16.508 29.334 23.659 0.00 0.00 H -ATOM 1096 CD GLU 69 15.634 28.436 25.484 0.00 0.00 C -ATOM 1097 OE1 GLU 69 15.967 27.323 25.076 0.00 0.00 O -ATOM 1098 OE2 GLU 69 14.780 28.707 26.396 0.00 0.00 O -ATOM 1099 C GLU 69 19.357 30.925 26.638 0.00 0.00 C -ATOM 1100 O GLU 69 19.879 31.998 26.294 0.00 0.00 O -ATOM 1101 N HID 70 19.666 30.340 27.843 0.00 0.00 N -ATOM 1102 H HID 70 19.061 29.603 28.175 0.00 0.00 H -ATOM 1103 CA HID 70 20.492 30.921 28.854 0.00 0.00 C -ATOM 1104 HA HID 70 20.740 31.934 28.539 0.00 0.00 H -ATOM 1105 CB HID 70 19.743 31.181 30.148 0.00 0.00 C -ATOM 1106 HB2 HID 70 19.407 30.171 30.384 0.00 0.00 H -ATOM 1107 HB3 HID 70 20.500 31.501 30.863 0.00 0.00 H -ATOM 1108 CG HID 70 18.612 32.223 30.024 0.00 0.00 C -ATOM 1109 ND1 HID 70 18.743 33.557 29.626 0.00 0.00 N -ATOM 1110 HD1 HID 70 19.617 33.982 29.352 0.00 0.00 H -ATOM 1111 CE1 HID 70 17.519 34.134 29.828 0.00 0.00 C -ATOM 1112 HE1 HID 70 17.355 35.189 29.668 0.00 0.00 H -ATOM 1113 NE2 HID 70 16.590 33.131 30.128 0.00 0.00 N -ATOM 1114 CD2 HID 70 17.329 31.958 30.291 0.00 0.00 C -ATOM 1115 HD2 HID 70 16.935 30.963 30.440 0.00 0.00 H -ATOM 1116 C HID 70 21.809 30.188 29.033 0.00 0.00 C -ATOM 1117 O HID 70 22.522 30.432 30.056 0.00 0.00 O -ATOM 1118 N ILE 71 22.236 29.317 28.092 0.00 0.00 N -ATOM 1119 H ILE 71 21.677 28.945 27.338 0.00 0.00 H -ATOM 1120 CA ILE 71 23.602 28.694 28.099 0.00 0.00 C -ATOM 1121 HA ILE 71 24.212 29.290 28.777 0.00 0.00 H -ATOM 1122 CB ILE 71 23.500 27.234 28.549 0.00 0.00 C -ATOM 1123 HB ILE 71 22.792 26.781 27.855 0.00 0.00 H -ATOM 1124 CG2 ILE 71 24.832 26.641 28.209 0.00 0.00 C -ATOM 1125 HG21 ILE 71 25.645 27.100 28.771 0.00 0.00 H -ATOM 1126 HG22 ILE 71 24.856 25.587 28.485 0.00 0.00 H -ATOM 1127 HG23 ILE 71 25.067 26.515 27.153 0.00 0.00 H -ATOM 1128 CG1 ILE 71 23.014 27.004 30.026 0.00 0.00 C -ATOM 1129 HG12 ILE 71 23.710 27.545 30.666 0.00 0.00 H -ATOM 1130 HG13 ILE 71 21.982 27.340 30.124 0.00 0.00 H -ATOM 1131 CD1 ILE 71 22.989 25.528 30.397 0.00 0.00 C -ATOM 1132 HD11 ILE 71 22.284 25.250 31.181 0.00 0.00 H -ATOM 1133 HD12 ILE 71 22.665 24.896 29.570 0.00 0.00 H -ATOM 1134 HD13 ILE 71 23.914 25.159 30.840 0.00 0.00 H -ATOM 1135 C ILE 71 24.219 28.964 26.651 0.00 0.00 C -ATOM 1136 O ILE 71 23.562 28.846 25.619 0.00 0.00 O -ATOM 1137 N ILE 72 25.561 29.382 26.597 0.00 0.00 N -ATOM 1138 H ILE 72 26.098 29.443 27.450 0.00 0.00 H -ATOM 1139 CA ILE 72 26.299 29.565 25.382 0.00 0.00 C -ATOM 1140 HA ILE 72 25.854 30.399 24.840 0.00 0.00 H -ATOM 1141 CB ILE 72 27.740 30.000 25.837 0.00 0.00 C -ATOM 1142 HB ILE 72 27.579 30.878 26.461 0.00 0.00 H -ATOM 1143 CG2 ILE 72 28.532 28.885 26.461 0.00 0.00 C -ATOM 1144 HG21 ILE 72 29.450 29.360 26.808 0.00 0.00 H -ATOM 1145 HG22 ILE 72 27.897 28.534 27.274 0.00 0.00 H -ATOM 1146 HG23 ILE 72 28.694 27.978 25.878 0.00 0.00 H -ATOM 1147 CG1 ILE 72 28.528 30.546 24.659 0.00 0.00 C -ATOM 1148 HG12 ILE 72 28.811 29.727 23.997 0.00 0.00 H -ATOM 1149 HG13 ILE 72 27.916 31.275 24.128 0.00 0.00 H -ATOM 1150 CD1 ILE 72 29.824 31.217 25.041 0.00 0.00 C -ATOM 1151 HD11 ILE 72 30.485 30.368 25.214 0.00 0.00 H -ATOM 1152 HD12 ILE 72 30.116 31.818 24.180 0.00 0.00 H -ATOM 1153 HD13 ILE 72 29.672 31.819 25.937 0.00 0.00 H -ATOM 1154 C ILE 72 26.239 28.327 24.469 0.00 0.00 C -ATOM 1155 O ILE 72 26.532 27.196 24.911 0.00 0.00 O -ATOM 1156 N LYS 73 25.844 28.509 23.230 0.00 0.00 N -ATOM 1157 H LYS 73 25.696 29.454 22.908 0.00 0.00 H -ATOM 1158 CA LYS 73 25.664 27.474 22.262 0.00 0.00 C -ATOM 1159 HA LYS 73 25.415 26.550 22.784 0.00 0.00 H -ATOM 1160 CB LYS 73 24.505 27.837 21.300 0.00 0.00 C -ATOM 1161 HB2 LYS 73 24.603 28.887 21.024 0.00 0.00 H -ATOM 1162 HB3 LYS 73 24.673 27.255 20.394 0.00 0.00 H -ATOM 1163 CG LYS 73 23.190 27.408 21.995 0.00 0.00 C -ATOM 1164 HG2 LYS 73 23.077 26.362 22.281 0.00 0.00 H -ATOM 1165 HG3 LYS 73 23.129 28.010 22.902 0.00 0.00 H -ATOM 1166 CD LYS 73 21.980 27.807 21.230 0.00 0.00 C -ATOM 1167 HD2 LYS 73 22.052 28.882 21.060 0.00 0.00 H -ATOM 1168 HD3 LYS 73 22.017 27.264 20.285 0.00 0.00 H -ATOM 1169 CE LYS 73 20.704 27.609 22.002 0.00 0.00 C -ATOM 1170 HE2 LYS 73 20.575 26.529 22.073 0.00 0.00 H -ATOM 1171 HE3 LYS 73 20.792 28.022 23.007 0.00 0.00 H -ATOM 1172 NZ LYS 73 19.487 28.181 21.315 0.00 0.00 N -ATOM 1173 HZ1 LYS 73 19.501 27.989 20.323 0.00 0.00 H -ATOM 1174 HZ2 LYS 73 18.603 27.854 21.677 0.00 0.00 H -ATOM 1175 HZ3 LYS 73 19.493 29.188 21.389 0.00 0.00 H -ATOM 1176 C LYS 73 26.932 27.225 21.439 0.00 0.00 C -ATOM 1177 O LYS 73 27.607 28.205 21.153 0.00 0.00 O -ATOM 1178 N TYR 74 27.128 25.994 21.015 0.00 0.00 N -ATOM 1179 H TYR 74 26.400 25.340 21.265 0.00 0.00 H -ATOM 1180 CA TYR 74 28.092 25.474 20.070 0.00 0.00 C -ATOM 1181 HA TYR 74 29.116 25.453 20.442 0.00 0.00 H -ATOM 1182 CB TYR 74 27.718 24.023 19.853 0.00 0.00 C -ATOM 1183 HB2 TYR 74 27.745 23.529 20.824 0.00 0.00 H -ATOM 1184 HB3 TYR 74 26.693 24.054 19.484 0.00 0.00 H -ATOM 1185 CG TYR 74 28.538 23.083 18.966 0.00 0.00 C -ATOM 1186 CD1 TYR 74 29.757 22.624 19.417 0.00 0.00 C -ATOM 1187 HD1 TYR 74 30.329 22.976 20.263 0.00 0.00 H -ATOM 1188 CE1 TYR 74 30.485 21.628 18.643 0.00 0.00 C -ATOM 1189 HE1 TYR 74 31.456 21.194 18.830 0.00 0.00 H -ATOM 1190 CZ TYR 74 29.952 21.194 17.401 0.00 0.00 C -ATOM 1191 OH TYR 74 30.607 20.233 16.666 0.00 0.00 O -ATOM 1192 HH TYR 74 30.332 19.999 15.777 0.00 0.00 H -ATOM 1193 CE2 TYR 74 28.721 21.801 16.894 0.00 0.00 C -ATOM 1194 HE2 TYR 74 28.231 21.556 15.964 0.00 0.00 H -ATOM 1195 CD2 TYR 74 27.979 22.636 17.755 0.00 0.00 C -ATOM 1196 HD2 TYR 74 27.077 23.086 17.369 0.00 0.00 H -ATOM 1197 C TYR 74 28.025 26.141 18.658 0.00 0.00 C -ATOM 1198 O TYR 74 26.961 26.486 18.153 0.00 0.00 O -ATOM 1199 N LYS 75 29.144 26.018 17.936 0.00 0.00 N -ATOM 1200 H LYS 75 29.911 25.835 18.568 0.00 0.00 H -ATOM 1201 CA LYS 75 29.284 26.354 16.516 0.00 0.00 C -ATOM 1202 HA LYS 75 28.322 26.193 16.028 0.00 0.00 H -ATOM 1203 CB LYS 75 29.828 27.842 16.414 0.00 0.00 C -ATOM 1204 HB2 LYS 75 30.839 27.907 16.818 0.00 0.00 H -ATOM 1205 HB3 LYS 75 30.024 28.039 15.360 0.00 0.00 H -ATOM 1206 CG LYS 75 28.907 28.944 17.009 0.00 0.00 C -ATOM 1207 HG2 LYS 75 28.792 28.723 18.070 0.00 0.00 H -ATOM 1208 HG3 LYS 75 29.475 29.874 17.037 0.00 0.00 H -ATOM 1209 CD LYS 75 27.631 29.173 16.178 0.00 0.00 C -ATOM 1210 HD2 LYS 75 27.935 29.795 15.336 0.00 0.00 H -ATOM 1211 HD3 LYS 75 27.230 28.263 15.731 0.00 0.00 H -ATOM 1212 CE LYS 75 26.542 29.935 16.881 0.00 0.00 C -ATOM 1213 HE2 LYS 75 26.256 29.404 17.788 0.00 0.00 H -ATOM 1214 HE3 LYS 75 26.857 30.946 17.138 0.00 0.00 H -ATOM 1215 NZ LYS 75 25.323 29.947 16.101 0.00 0.00 N -ATOM 1216 HZ1 LYS 75 25.332 30.639 15.366 0.00 0.00 H -ATOM 1217 HZ2 LYS 75 25.179 29.072 15.617 0.00 0.00 H -ATOM 1218 HZ3 LYS 75 24.467 30.121 16.608 0.00 0.00 H -ATOM 1219 C LYS 75 30.338 25.485 15.803 0.00 0.00 C -ATOM 1220 O LYS 75 30.324 25.538 14.570 0.00 0.00 O -ATOM 1221 N GLY 76 31.166 24.753 16.503 0.00 0.00 N -ATOM 1222 H GLY 76 31.163 24.794 17.512 0.00 0.00 H -ATOM 1223 CA GLY 76 32.019 23.781 15.782 0.00 0.00 C -ATOM 1224 HA2 GLY 76 31.356 22.982 15.448 0.00 0.00 H -ATOM 1225 HA3 GLY 76 32.549 24.304 14.986 0.00 0.00 H -ATOM 1226 C GLY 76 33.096 23.192 16.608 0.00 0.00 C -ATOM 1227 O GLY 76 33.474 23.771 17.615 0.00 0.00 O -ATOM 1228 N CYS 77 33.622 22.007 16.213 0.00 0.00 N -ATOM 1229 H CYS 77 33.198 21.453 15.483 0.00 0.00 H -ATOM 1230 CA CYS 77 34.926 21.609 16.602 0.00 0.00 C -ATOM 1231 HA CYS 77 35.385 22.419 17.168 0.00 0.00 H -ATOM 1232 CB CYS 77 34.769 20.406 17.523 0.00 0.00 C -ATOM 1233 HB2 CYS 77 34.053 20.537 18.334 0.00 0.00 H -ATOM 1234 HB3 CYS 77 34.523 19.560 16.880 0.00 0.00 H -ATOM 1235 SG CYS 77 36.291 20.295 18.363 0.00 0.00 S -ATOM 1236 HG CYS 77 35.943 19.531 19.403 0.00 0.00 H -ATOM 1237 C CYS 77 35.906 21.319 15.441 0.00 0.00 C -ATOM 1238 O CYS 77 35.438 20.832 14.444 0.00 0.00 O -ATOM 1239 N CYS 78 37.174 21.776 15.539 0.00 0.00 N -ATOM 1240 H CYS 78 37.447 22.149 16.436 0.00 0.00 H -ATOM 1241 CA CYS 78 38.219 21.754 14.534 0.00 0.00 C -ATOM 1242 HA CYS 78 37.975 21.061 13.729 0.00 0.00 H -ATOM 1243 CB CYS 78 38.209 23.082 13.772 0.00 0.00 C -ATOM 1244 HB2 CYS 78 39.084 23.055 13.123 0.00 0.00 H -ATOM 1245 HB3 CYS 78 37.332 22.978 13.133 0.00 0.00 H -ATOM 1246 SG CYS 78 38.015 24.672 14.702 0.00 0.00 S -ATOM 1247 HG CYS 78 36.734 24.521 15.050 0.00 0.00 H -ATOM 1248 C CYS 78 39.609 21.439 14.994 0.00 0.00 C -ATOM 1249 O CYS 78 40.018 21.902 16.036 0.00 0.00 O -ATOM 1250 N GLU 79 40.387 20.614 14.213 0.00 0.00 N -ATOM 1251 H GLU 79 39.907 20.117 13.476 0.00 0.00 H -ATOM 1252 CA GLU 79 41.800 20.235 14.492 0.00 0.00 C -ATOM 1253 HA GLU 79 42.154 20.627 15.446 0.00 0.00 H -ATOM 1254 CB GLU 79 41.982 18.664 14.441 0.00 0.00 C -ATOM 1255 HB2 GLU 79 41.420 18.159 15.227 0.00 0.00 H -ATOM 1256 HB3 GLU 79 41.476 18.357 13.526 0.00 0.00 H -ATOM 1257 CG GLU 79 43.440 18.126 14.383 0.00 0.00 C -ATOM 1258 HG2 GLU 79 43.928 18.452 13.465 0.00 0.00 H -ATOM 1259 HG3 GLU 79 43.913 18.521 15.282 0.00 0.00 H -ATOM 1260 CD GLU 79 43.488 16.590 14.380 0.00 0.00 C -ATOM 1261 OE1 GLU 79 44.618 16.037 14.357 0.00 0.00 O -ATOM 1262 OE2 GLU 79 42.472 15.916 14.252 0.00 0.00 O -ATOM 1263 C GLU 79 42.755 20.823 13.396 0.00 0.00 C -ATOM 1264 O GLU 79 42.430 20.874 12.196 0.00 0.00 O -ATOM 1265 N ASP 80 43.991 21.177 13.859 0.00 0.00 N -ATOM 1266 H ASP 80 44.133 20.998 14.843 0.00 0.00 H -ATOM 1267 CA ASP 80 45.072 21.937 13.183 0.00 0.00 C -ATOM 1268 HA ASP 80 45.096 21.528 12.173 0.00 0.00 H -ATOM 1269 CB ASP 80 44.734 23.409 13.263 0.00 0.00 C -ATOM 1270 HB2 ASP 80 43.757 23.631 12.833 0.00 0.00 H -ATOM 1271 HB3 ASP 80 44.763 23.679 14.319 0.00 0.00 H -ATOM 1272 CG ASP 80 45.663 24.478 12.555 0.00 0.00 C -ATOM 1273 OD1 ASP 80 46.294 24.187 11.530 0.00 0.00 O -ATOM 1274 OD2 ASP 80 45.714 25.622 13.050 0.00 0.00 O -ATOM 1275 C ASP 80 46.423 21.672 13.851 0.00 0.00 C -ATOM 1276 O ASP 80 46.459 21.326 15.048 0.00 0.00 O -ATOM 1277 N GLN 81 47.490 21.990 13.199 0.00 0.00 N -ATOM 1278 H GLN 81 47.354 22.196 12.220 0.00 0.00 H -ATOM 1279 CA GLN 81 48.802 22.033 13.799 0.00 0.00 C -ATOM 1280 HA GLN 81 48.930 21.164 14.445 0.00 0.00 H -ATOM 1281 CB GLN 81 49.788 22.266 12.693 0.00 0.00 C -ATOM 1282 HB2 GLN 81 49.594 23.310 12.449 0.00 0.00 H -ATOM 1283 HB3 GLN 81 50.775 22.281 13.154 0.00 0.00 H -ATOM 1284 CG GLN 81 49.759 21.372 11.493 0.00 0.00 C -ATOM 1285 HG2 GLN 81 49.830 20.348 11.858 0.00 0.00 H -ATOM 1286 HG3 GLN 81 48.754 21.420 11.074 0.00 0.00 H -ATOM 1287 CD GLN 81 50.917 21.736 10.516 0.00 0.00 C -ATOM 1288 OE1 GLN 81 51.638 22.736 10.654 0.00 0.00 O -ATOM 1289 NE2 GLN 81 50.935 21.084 9.368 0.00 0.00 N -ATOM 1290 HE21 GLN 81 50.201 20.427 9.145 0.00 0.00 H -ATOM 1291 HE22 GLN 81 51.627 21.361 8.686 0.00 0.00 H -ATOM 1292 C GLN 81 49.032 23.225 14.815 0.00 0.00 C -ATOM 1293 O GLN 81 49.860 23.028 15.718 0.00 0.00 O -ATOM 1294 N GLY 82 48.329 24.360 14.714 0.00 0.00 N -ATOM 1295 H GLY 82 47.768 24.475 13.882 0.00 0.00 H -ATOM 1296 CA GLY 82 48.285 25.423 15.681 0.00 0.00 C -ATOM 1297 HA2 GLY 82 49.310 25.604 16.005 0.00 0.00 H -ATOM 1298 HA3 GLY 82 47.817 26.281 15.198 0.00 0.00 H -ATOM 1299 C GLY 82 47.541 25.011 16.943 0.00 0.00 C -ATOM 1300 O GLY 82 46.514 24.374 16.875 0.00 0.00 O -ATOM 1301 N GLU 83 48.105 25.398 18.073 0.00 0.00 N -ATOM 1302 H GLU 83 49.066 25.669 17.923 0.00 0.00 H -ATOM 1303 CA GLU 83 47.659 25.162 19.494 0.00 0.00 C -ATOM 1304 HA GLU 83 48.339 25.696 20.157 0.00 0.00 H -ATOM 1305 CB GLU 83 46.276 25.733 19.814 0.00 0.00 C -ATOM 1306 HB2 GLU 83 45.650 25.334 19.016 0.00 0.00 H -ATOM 1307 HB3 GLU 83 45.893 25.435 20.790 0.00 0.00 H -ATOM 1308 CG GLU 83 46.233 27.285 19.687 0.00 0.00 C -ATOM 1309 HG2 GLU 83 46.141 27.601 18.648 0.00 0.00 H -ATOM 1310 HG3 GLU 83 45.381 27.780 20.153 0.00 0.00 H -ATOM 1311 CD GLU 83 47.478 27.972 20.380 0.00 0.00 C -ATOM 1312 OE1 GLU 83 47.453 28.205 21.601 0.00 0.00 O -ATOM 1313 OE2 GLU 83 48.326 28.490 19.640 0.00 0.00 O -ATOM 1314 C GLU 83 47.723 23.631 19.858 0.00 0.00 C -ATOM 1315 O GLU 83 47.421 23.294 20.976 0.00 0.00 O -ATOM 1316 N LYS 84 48.108 22.784 18.821 0.00 0.00 N -ATOM 1317 H LYS 84 48.070 23.157 17.883 0.00 0.00 H -ATOM 1318 CA LYS 84 48.594 21.398 18.962 0.00 0.00 C -ATOM 1319 HA LYS 84 48.737 20.981 17.965 0.00 0.00 H -ATOM 1320 CB LYS 84 49.970 21.498 19.674 0.00 0.00 C -ATOM 1321 HB2 LYS 84 49.782 21.970 20.638 0.00 0.00 H -ATOM 1322 HB3 LYS 84 50.365 20.496 19.846 0.00 0.00 H -ATOM 1323 CG LYS 84 50.924 22.354 18.862 0.00 0.00 C -ATOM 1324 HG2 LYS 84 50.906 21.940 17.854 0.00 0.00 H -ATOM 1325 HG3 LYS 84 50.671 23.415 18.855 0.00 0.00 H -ATOM 1326 CD LYS 84 52.311 22.340 19.481 0.00 0.00 C -ATOM 1327 HD2 LYS 84 52.132 22.416 20.553 0.00 0.00 H -ATOM 1328 HD3 LYS 84 52.751 21.416 19.104 0.00 0.00 H -ATOM 1329 CE LYS 84 53.216 23.475 19.020 0.00 0.00 C -ATOM 1330 HE2 LYS 84 53.438 23.360 17.959 0.00 0.00 H -ATOM 1331 HE3 LYS 84 52.666 24.415 19.064 0.00 0.00 H -ATOM 1332 NZ LYS 84 54.462 23.453 19.803 0.00 0.00 N -ATOM 1333 HZ1 LYS 84 55.031 22.642 19.605 0.00 0.00 H -ATOM 1334 HZ2 LYS 84 55.102 24.069 19.321 0.00 0.00 H -ATOM 1335 HZ3 LYS 84 54.399 23.726 20.773 0.00 0.00 H -ATOM 1336 C LYS 84 47.629 20.482 19.752 0.00 0.00 C -ATOM 1337 O LYS 84 48.065 19.605 20.479 0.00 0.00 O -ATOM 1338 N SER 85 46.360 20.874 19.730 0.00 0.00 N -ATOM 1339 H SER 85 46.236 21.717 19.189 0.00 0.00 H -ATOM 1340 CA SER 85 45.150 20.224 20.317 0.00 0.00 C -ATOM 1341 HA SER 85 45.156 19.146 20.159 0.00 0.00 H -ATOM 1342 CB SER 85 45.112 20.470 21.791 0.00 0.00 C -ATOM 1343 HB2 SER 85 44.150 20.134 22.179 0.00 0.00 H -ATOM 1344 HB3 SER 85 45.979 19.963 22.215 0.00 0.00 H -ATOM 1345 OG SER 85 45.322 21.812 22.266 0.00 0.00 O -ATOM 1346 HG SER 85 46.106 22.242 21.916 0.00 0.00 H -ATOM 1347 C SER 85 43.887 20.863 19.684 0.00 0.00 C -ATOM 1348 O SER 85 43.850 22.036 19.257 0.00 0.00 O -ATOM 1349 N LEU 86 42.806 20.110 19.591 0.00 0.00 N -ATOM 1350 H LEU 86 42.869 19.188 19.998 0.00 0.00 H -ATOM 1351 CA LEU 86 41.469 20.555 19.087 0.00 0.00 C -ATOM 1352 HA LEU 86 41.555 20.759 18.020 0.00 0.00 H -ATOM 1353 CB LEU 86 40.449 19.463 19.441 0.00 0.00 C -ATOM 1354 HB2 LEU 86 40.625 19.107 20.456 0.00 0.00 H -ATOM 1355 HB3 LEU 86 39.516 20.019 19.529 0.00 0.00 H -ATOM 1356 CG LEU 86 40.191 18.221 18.533 0.00 0.00 C -ATOM 1357 HG LEU 86 39.528 17.537 19.064 0.00 0.00 H -ATOM 1358 CD1 LEU 86 39.496 18.625 17.248 0.00 0.00 C -ATOM 1359 HD11 LEU 86 40.020 19.516 16.904 0.00 0.00 H -ATOM 1360 HD12 LEU 86 39.559 17.824 16.511 0.00 0.00 H -ATOM 1361 HD13 LEU 86 38.473 18.933 17.464 0.00 0.00 H -ATOM 1362 CD2 LEU 86 41.536 17.549 18.310 0.00 0.00 C -ATOM 1363 HD21 LEU 86 41.953 17.162 19.240 0.00 0.00 H -ATOM 1364 HD22 LEU 86 41.302 16.645 17.748 0.00 0.00 H -ATOM 1365 HD23 LEU 86 42.256 18.190 17.802 0.00 0.00 H -ATOM 1366 C LEU 86 40.959 21.865 19.791 0.00 0.00 C -ATOM 1367 O LEU 86 41.272 22.116 20.935 0.00 0.00 O -ATOM 1368 N GLN 87 40.178 22.659 19.085 0.00 0.00 N -ATOM 1369 H GLN 87 39.853 22.317 18.192 0.00 0.00 H -ATOM 1370 CA GLN 87 39.555 23.901 19.410 0.00 0.00 C -ATOM 1371 HA GLN 87 39.854 24.162 20.425 0.00 0.00 H -ATOM 1372 CB GLN 87 40.130 24.938 18.487 0.00 0.00 C -ATOM 1373 HB2 GLN 87 39.995 24.784 17.417 0.00 0.00 H -ATOM 1374 HB3 GLN 87 39.656 25.886 18.740 0.00 0.00 H -ATOM 1375 CG GLN 87 41.607 25.132 18.693 0.00 0.00 C -ATOM 1376 HG2 GLN 87 41.873 25.109 19.750 0.00 0.00 H -ATOM 1377 HG3 GLN 87 42.160 24.333 18.199 0.00 0.00 H -ATOM 1378 CD GLN 87 42.076 26.471 18.120 0.00 0.00 C -ATOM 1379 OE1 GLN 87 41.457 27.277 17.453 0.00 0.00 O -ATOM 1380 NE2 GLN 87 43.289 26.821 18.404 0.00 0.00 N -ATOM 1381 HE21 GLN 87 43.818 26.270 19.065 0.00 0.00 H -ATOM 1382 HE22 GLN 87 43.686 27.515 17.787 0.00 0.00 H -ATOM 1383 C GLN 87 37.999 23.903 19.244 0.00 0.00 C -ATOM 1384 O GLN 87 37.468 23.346 18.364 0.00 0.00 O -ATOM 1385 N LEU 88 37.246 24.480 20.163 0.00 0.00 N -ATOM 1386 H LEU 88 37.678 25.162 20.770 0.00 0.00 H -ATOM 1387 CA LEU 88 35.771 24.548 20.195 0.00 0.00 C -ATOM 1388 HA LEU 88 35.327 23.826 19.510 0.00 0.00 H -ATOM 1389 CB LEU 88 35.371 24.235 21.634 0.00 0.00 C -ATOM 1390 HB2 LEU 88 35.884 23.324 21.939 0.00 0.00 H -ATOM 1391 HB3 LEU 88 35.863 24.999 22.237 0.00 0.00 H -ATOM 1392 CG LEU 88 33.889 24.208 22.005 0.00 0.00 C -ATOM 1393 HG LEU 88 33.456 25.138 21.637 0.00 0.00 H -ATOM 1394 CD1 LEU 88 33.239 23.027 21.287 0.00 0.00 C -ATOM 1395 HD11 LEU 88 33.900 22.174 21.444 0.00 0.00 H -ATOM 1396 HD12 LEU 88 32.238 22.821 21.665 0.00 0.00 H -ATOM 1397 HD13 LEU 88 33.127 23.241 20.224 0.00 0.00 H -ATOM 1398 CD2 LEU 88 33.752 24.130 23.472 0.00 0.00 C -ATOM 1399 HD21 LEU 88 32.717 24.092 23.811 0.00 0.00 H -ATOM 1400 HD22 LEU 88 34.387 23.318 23.826 0.00 0.00 H -ATOM 1401 HD23 LEU 88 34.084 25.107 23.824 0.00 0.00 H -ATOM 1402 C LEU 88 35.377 25.989 19.700 0.00 0.00 C -ATOM 1403 O LEU 88 35.808 26.967 20.264 0.00 0.00 O -ATOM 1404 N VAL 89 34.634 26.135 18.606 0.00 0.00 N -ATOM 1405 H VAL 89 34.378 25.297 18.104 0.00 0.00 H -ATOM 1406 CA VAL 89 33.922 27.374 18.191 0.00 0.00 C -ATOM 1407 HA VAL 89 34.464 28.269 18.496 0.00 0.00 H -ATOM 1408 CB VAL 89 33.760 27.398 16.624 0.00 0.00 C -ATOM 1409 HB VAL 89 32.935 26.726 16.387 0.00 0.00 H -ATOM 1410 CG1 VAL 89 33.393 28.696 16.032 0.00 0.00 C -ATOM 1411 HG11 VAL 89 32.735 29.247 16.703 0.00 0.00 H -ATOM 1412 HG12 VAL 89 34.206 29.395 15.833 0.00 0.00 H -ATOM 1413 HG13 VAL 89 32.894 28.469 15.090 0.00 0.00 H -ATOM 1414 CG2 VAL 89 34.851 26.779 15.778 0.00 0.00 C -ATOM 1415 HG21 VAL 89 34.490 26.881 14.754 0.00 0.00 H -ATOM 1416 HG22 VAL 89 35.742 27.382 15.950 0.00 0.00 H -ATOM 1417 HG23 VAL 89 34.865 25.700 15.931 0.00 0.00 H -ATOM 1418 C VAL 89 32.585 27.362 18.950 0.00 0.00 C -ATOM 1419 O VAL 89 31.921 26.351 19.059 0.00 0.00 O -ATOM 1420 N MET 90 32.203 28.521 19.462 0.00 0.00 N -ATOM 1421 H MET 90 32.875 29.274 19.433 0.00 0.00 H -ATOM 1422 CA MET 90 30.965 28.793 20.234 0.00 0.00 C -ATOM 1423 HA MET 90 30.243 28.070 19.854 0.00 0.00 H -ATOM 1424 CB MET 90 31.357 28.410 21.676 0.00 0.00 C -ATOM 1425 HB2 MET 90 30.531 28.068 22.300 0.00 0.00 H -ATOM 1426 HB3 MET 90 32.011 27.545 21.563 0.00 0.00 H -ATOM 1427 CG MET 90 32.120 29.422 22.462 0.00 0.00 C -ATOM 1428 HG2 MET 90 32.916 29.638 21.750 0.00 0.00 H -ATOM 1429 HG3 MET 90 31.487 30.261 22.753 0.00 0.00 H -ATOM 1430 SD MET 90 32.789 28.728 24.008 0.00 0.00 S -ATOM 1431 CE MET 90 33.869 30.147 24.688 0.00 0.00 C -ATOM 1432 HE1 MET 90 33.253 30.962 25.067 0.00 0.00 H -ATOM 1433 HE2 MET 90 34.441 29.830 25.561 0.00 0.00 H -ATOM 1434 HE3 MET 90 34.438 30.517 23.835 0.00 0.00 H -ATOM 1435 C MET 90 30.392 30.194 19.873 0.00 0.00 C -ATOM 1436 O MET 90 31.109 30.978 19.300 0.00 0.00 O -ATOM 1437 N GLU 91 29.160 30.407 20.257 0.00 0.00 N -ATOM 1438 H GLU 91 28.635 29.650 20.671 0.00 0.00 H -ATOM 1439 CA GLU 91 28.402 31.623 20.078 0.00 0.00 C -ATOM 1440 HA GLU 91 28.346 31.808 19.005 0.00 0.00 H -ATOM 1441 CB GLU 91 26.959 31.426 20.527 0.00 0.00 C -ATOM 1442 HB2 GLU 91 26.359 30.871 19.805 0.00 0.00 H -ATOM 1443 HB3 GLU 91 26.844 30.747 21.372 0.00 0.00 H -ATOM 1444 CG GLU 91 26.220 32.649 20.901 0.00 0.00 C -ATOM 1445 HG2 GLU 91 26.649 33.075 21.808 0.00 0.00 H -ATOM 1446 HG3 GLU 91 26.241 33.385 20.098 0.00 0.00 H -ATOM 1447 CD GLU 91 24.728 32.387 21.224 0.00 0.00 C -ATOM 1448 OE1 GLU 91 23.824 32.881 20.483 0.00 0.00 O -ATOM 1449 OE2 GLU 91 24.453 31.872 22.302 0.00 0.00 O -ATOM 1450 C GLU 91 29.046 32.882 20.749 0.00 0.00 C -ATOM 1451 O GLU 91 29.377 32.951 21.972 0.00 0.00 O -ATOM 1452 N TYR 92 29.215 33.933 19.881 0.00 0.00 N -ATOM 1453 H TYR 92 28.852 33.814 18.946 0.00 0.00 H -ATOM 1454 CA TYR 92 29.560 35.287 20.385 0.00 0.00 C -ATOM 1455 HA TYR 92 30.550 35.204 20.834 0.00 0.00 H -ATOM 1456 CB TYR 92 29.740 36.212 19.158 0.00 0.00 C -ATOM 1457 HB2 TYR 92 30.383 35.673 18.462 0.00 0.00 H -ATOM 1458 HB3 TYR 92 28.836 36.417 18.585 0.00 0.00 H -ATOM 1459 CG TYR 92 30.468 37.577 19.333 0.00 0.00 C -ATOM 1460 CD1 TYR 92 31.578 37.735 20.121 0.00 0.00 C -ATOM 1461 HD1 TYR 92 32.013 36.879 20.616 0.00 0.00 H -ATOM 1462 CE1 TYR 92 32.189 39.025 20.202 0.00 0.00 C -ATOM 1463 HE1 TYR 92 33.041 39.146 20.854 0.00 0.00 H -ATOM 1464 CZ TYR 92 31.740 40.098 19.444 0.00 0.00 C -ATOM 1465 OH TYR 92 32.428 41.253 19.486 0.00 0.00 O -ATOM 1466 HH TYR 92 32.162 41.879 18.808 0.00 0.00 H -ATOM 1467 CE2 TYR 92 30.633 39.900 18.506 0.00 0.00 C -ATOM 1468 HE2 TYR 92 30.284 40.731 17.911 0.00 0.00 H -ATOM 1469 CD2 TYR 92 29.991 38.662 18.524 0.00 0.00 C -ATOM 1470 HD2 TYR 92 29.153 38.602 17.845 0.00 0.00 H -ATOM 1471 C TYR 92 28.636 35.806 21.417 0.00 0.00 C -ATOM 1472 O TYR 92 27.434 35.790 21.197 0.00 0.00 O -ATOM 1473 N VAL 93 29.104 36.312 22.556 0.00 0.00 N -ATOM 1474 H VAL 93 30.106 36.435 22.586 0.00 0.00 H -ATOM 1475 CA VAL 93 28.223 36.795 23.658 0.00 0.00 C -ATOM 1476 HA VAL 93 27.205 36.806 23.271 0.00 0.00 H -ATOM 1477 CB VAL 93 28.251 35.927 24.917 0.00 0.00 C -ATOM 1478 HB VAL 93 29.286 36.045 25.238 0.00 0.00 H -ATOM 1479 CG1 VAL 93 27.207 36.343 25.976 0.00 0.00 C -ATOM 1480 HG11 VAL 93 26.203 36.340 25.552 0.00 0.00 H -ATOM 1481 HG12 VAL 93 27.087 35.710 26.855 0.00 0.00 H -ATOM 1482 HG13 VAL 93 27.446 37.342 26.342 0.00 0.00 H -ATOM 1483 CG2 VAL 93 28.108 34.415 24.537 0.00 0.00 C -ATOM 1484 HG21 VAL 93 28.882 34.066 23.853 0.00 0.00 H -ATOM 1485 HG22 VAL 93 28.121 33.810 25.443 0.00 0.00 H -ATOM 1486 HG23 VAL 93 27.157 34.309 24.015 0.00 0.00 H -ATOM 1487 C VAL 93 28.519 38.284 23.891 0.00 0.00 C -ATOM 1488 O VAL 93 29.319 38.713 24.717 0.00 0.00 O -ATOM 1489 N PRO 94 27.971 39.210 23.048 0.00 0.00 N -ATOM 1490 CD PRO 94 26.918 39.091 22.077 0.00 0.00 C -ATOM 1491 HD2 PRO 94 25.942 39.396 22.455 0.00 0.00 H -ATOM 1492 HD3 PRO 94 26.697 38.071 21.761 0.00 0.00 H -ATOM 1493 CG PRO 94 27.302 39.962 20.892 0.00 0.00 C -ATOM 1494 HG2 PRO 94 26.428 40.282 20.324 0.00 0.00 H -ATOM 1495 HG3 PRO 94 27.953 39.450 20.184 0.00 0.00 H -ATOM 1496 CB PRO 94 27.968 41.147 21.554 0.00 0.00 C -ATOM 1497 HB2 PRO 94 27.255 41.892 21.906 0.00 0.00 H -ATOM 1498 HB3 PRO 94 28.686 41.691 20.941 0.00 0.00 H -ATOM 1499 CA PRO 94 28.616 40.507 22.776 0.00 0.00 C -ATOM 1500 HA PRO 94 29.634 40.254 22.478 0.00 0.00 H -ATOM 1501 C PRO 94 28.861 41.400 23.946 0.00 0.00 C -ATOM 1502 O PRO 94 29.707 42.287 23.744 0.00 0.00 O -ATOM 1503 N LEU 95 28.080 41.399 25.028 0.00 0.00 N -ATOM 1504 H LEU 95 27.572 40.551 25.233 0.00 0.00 H -ATOM 1505 CA LEU 95 28.288 42.250 26.217 0.00 0.00 C -ATOM 1506 HA LEU 95 28.848 43.158 25.989 0.00 0.00 H -ATOM 1507 CB LEU 95 26.888 42.698 26.818 0.00 0.00 C -ATOM 1508 HB2 LEU 95 26.431 43.264 26.006 0.00 0.00 H -ATOM 1509 HB3 LEU 95 26.251 41.837 27.019 0.00 0.00 H -ATOM 1510 CG LEU 95 26.964 43.688 28.023 0.00 0.00 C -ATOM 1511 HG LEU 95 27.467 43.043 28.743 0.00 0.00 H -ATOM 1512 CD1 LEU 95 27.601 44.998 27.563 0.00 0.00 C -ATOM 1513 HD11 LEU 95 27.608 45.701 28.396 0.00 0.00 H -ATOM 1514 HD12 LEU 95 28.521 45.006 26.978 0.00 0.00 H -ATOM 1515 HD13 LEU 95 26.966 45.538 26.860 0.00 0.00 H -ATOM 1516 CD2 LEU 95 25.551 43.971 28.559 0.00 0.00 C -ATOM 1517 HD21 LEU 95 24.865 44.395 27.825 0.00 0.00 H -ATOM 1518 HD22 LEU 95 25.004 43.093 28.903 0.00 0.00 H -ATOM 1519 HD23 LEU 95 25.698 44.701 29.355 0.00 0.00 H -ATOM 1520 C LEU 95 29.176 41.458 27.284 0.00 0.00 C -ATOM 1521 O LEU 95 29.998 42.028 27.996 0.00 0.00 O -ATOM 1522 N GLY 96 29.220 40.126 27.275 0.00 0.00 N -ATOM 1523 H GLY 96 28.743 39.700 26.493 0.00 0.00 H -ATOM 1524 CA GLY 96 30.056 39.239 28.114 0.00 0.00 C -ATOM 1525 HA2 GLY 96 29.825 38.175 28.062 0.00 0.00 H -ATOM 1526 HA3 GLY 96 31.097 39.392 27.829 0.00 0.00 H -ATOM 1527 C GLY 96 29.983 39.474 29.582 0.00 0.00 C -ATOM 1528 O GLY 96 28.962 39.560 30.180 0.00 0.00 O -ATOM 1529 N SER 97 31.171 39.614 30.181 0.00 0.00 N -ATOM 1530 H SER 97 31.989 39.615 29.589 0.00 0.00 H -ATOM 1531 CA SER 97 31.414 39.518 31.583 0.00 0.00 C -ATOM 1532 HA SER 97 31.295 38.464 31.833 0.00 0.00 H -ATOM 1533 CB SER 97 32.908 39.778 31.972 0.00 0.00 C -ATOM 1534 HB2 SER 97 33.575 39.095 31.447 0.00 0.00 H -ATOM 1535 HB3 SER 97 33.208 40.798 31.730 0.00 0.00 H -ATOM 1536 OG SER 97 33.028 39.616 33.299 0.00 0.00 O -ATOM 1537 HG SER 97 32.769 38.732 33.569 0.00 0.00 H -ATOM 1538 C SER 97 30.474 40.378 32.442 0.00 0.00 C -ATOM 1539 O SER 97 30.571 41.582 32.387 0.00 0.00 O -ATOM 1540 N LEU 98 29.630 39.773 33.269 0.00 0.00 N -ATOM 1541 H LEU 98 29.492 38.782 33.134 0.00 0.00 H -ATOM 1542 CA LEU 98 28.926 40.465 34.299 0.00 0.00 C -ATOM 1543 HA LEU 98 28.586 41.385 33.824 0.00 0.00 H -ATOM 1544 CB LEU 98 27.854 39.476 34.747 0.00 0.00 C -ATOM 1545 HB2 LEU 98 27.229 39.023 33.978 0.00 0.00 H -ATOM 1546 HB3 LEU 98 28.422 38.708 35.273 0.00 0.00 H -ATOM 1547 CG LEU 98 26.855 40.112 35.812 0.00 0.00 C -ATOM 1548 HG LEU 98 27.358 40.492 36.702 0.00 0.00 H -ATOM 1549 CD1 LEU 98 25.949 41.229 35.206 0.00 0.00 C -ATOM 1550 HD11 LEU 98 25.187 41.536 35.922 0.00 0.00 H -ATOM 1551 HD12 LEU 98 26.574 42.013 34.778 0.00 0.00 H -ATOM 1552 HD13 LEU 98 25.403 40.724 34.409 0.00 0.00 H -ATOM 1553 CD2 LEU 98 25.892 39.017 36.215 0.00 0.00 C -ATOM 1554 HD21 LEU 98 26.441 38.086 36.354 0.00 0.00 H -ATOM 1555 HD22 LEU 98 25.386 39.415 37.094 0.00 0.00 H -ATOM 1556 HD23 LEU 98 25.199 38.746 35.419 0.00 0.00 H -ATOM 1557 C LEU 98 29.842 40.977 35.419 0.00 0.00 C -ATOM 1558 O LEU 98 29.631 41.933 36.086 0.00 0.00 O -ATOM 1559 N ARG 99 30.920 40.226 35.645 0.00 0.00 N -ATOM 1560 H ARG 99 30.916 39.353 35.137 0.00 0.00 H -ATOM 1561 CA ARG 99 31.919 40.507 36.658 0.00 0.00 C -ATOM 1562 HA ARG 99 31.400 40.649 37.606 0.00 0.00 H -ATOM 1563 CB ARG 99 32.986 39.316 36.754 0.00 0.00 C -ATOM 1564 HB2 ARG 99 32.419 38.388 36.840 0.00 0.00 H -ATOM 1565 HB3 ARG 99 33.623 39.304 35.870 0.00 0.00 H -ATOM 1566 CG ARG 99 33.928 39.473 37.933 0.00 0.00 C -ATOM 1567 HG2 ARG 99 34.619 40.264 37.640 0.00 0.00 H -ATOM 1568 HG3 ARG 99 33.417 39.604 38.887 0.00 0.00 H -ATOM 1569 CD ARG 99 34.870 38.227 38.015 0.00 0.00 C -ATOM 1570 HD2 ARG 99 34.446 37.244 37.811 0.00 0.00 H -ATOM 1571 HD3 ARG 99 35.613 38.363 37.229 0.00 0.00 H -ATOM 1572 NE ARG 99 35.470 38.216 39.343 0.00 0.00 N -ATOM 1573 HE ARG 99 35.028 37.670 40.068 0.00 0.00 H -ATOM 1574 CZ ARG 99 36.751 38.482 39.629 0.00 0.00 C -ATOM 1575 NH1 ARG 99 37.268 38.102 40.746 0.00 0.00 N -ATOM 1576 HH11 ARG 99 36.794 37.575 41.465 0.00 0.00 H -ATOM 1577 HH12 ARG 99 38.128 38.571 40.993 0.00 0.00 H -ATOM 1578 NH2 ARG 99 37.492 39.246 38.862 0.00 0.00 N -ATOM 1579 HH21 ARG 99 37.067 39.780 38.118 0.00 0.00 H -ATOM 1580 HH22 ARG 99 38.315 39.646 39.288 0.00 0.00 H -ATOM 1581 C ARG 99 32.742 41.832 36.400 0.00 0.00 C -ATOM 1582 O ARG 99 33.075 42.486 37.395 0.00 0.00 O -ATOM 1583 N ASP 100 32.797 42.260 35.173 0.00 0.00 N -ATOM 1584 H ASP 100 32.605 41.616 34.420 0.00 0.00 H -ATOM 1585 CA ASP 100 33.221 43.561 34.687 0.00 0.00 C -ATOM 1586 HA ASP 100 33.823 43.890 35.534 0.00 0.00 H -ATOM 1587 CB ASP 100 34.146 43.502 33.476 0.00 0.00 C -ATOM 1588 HB2 ASP 100 33.607 43.081 32.628 0.00 0.00 H -ATOM 1589 HB3 ASP 100 34.476 44.516 33.255 0.00 0.00 H -ATOM 1590 CG ASP 100 35.313 42.583 33.512 0.00 0.00 C -ATOM 1591 OD1 ASP 100 36.012 42.628 34.539 0.00 0.00 O -ATOM 1592 OD2 ASP 100 35.650 42.063 32.432 0.00 0.00 O -ATOM 1593 C ASP 100 32.150 44.671 34.434 0.00 0.00 C -ATOM 1594 O ASP 100 32.346 45.836 34.637 0.00 0.00 O -ATOM 1595 N TYR 101 30.966 44.244 34.106 0.00 0.00 N -ATOM 1596 H TYR 101 30.863 43.257 33.914 0.00 0.00 H -ATOM 1597 CA TYR 101 29.780 45.138 33.850 0.00 0.00 C -ATOM 1598 HA TYR 101 30.190 45.885 33.170 0.00 0.00 H -ATOM 1599 CB TYR 101 28.686 44.308 33.207 0.00 0.00 C -ATOM 1600 HB2 TYR 101 29.019 44.024 32.209 0.00 0.00 H -ATOM 1601 HB3 TYR 101 28.471 43.499 33.905 0.00 0.00 H -ATOM 1602 CG TYR 101 27.404 45.149 32.915 0.00 0.00 C -ATOM 1603 CD1 TYR 101 27.379 46.042 31.847 0.00 0.00 C -ATOM 1604 HD1 TYR 101 28.152 45.995 31.094 0.00 0.00 H -ATOM 1605 CE1 TYR 101 26.238 46.767 31.569 0.00 0.00 C -ATOM 1606 HE1 TYR 101 26.331 47.370 30.678 0.00 0.00 H -ATOM 1607 CZ TYR 101 25.135 46.726 32.432 0.00 0.00 C -ATOM 1608 OH TYR 101 24.045 47.439 32.067 0.00 0.00 O -ATOM 1609 HH TYR 101 24.129 47.832 31.196 0.00 0.00 H -ATOM 1610 CE2 TYR 101 25.176 45.858 33.552 0.00 0.00 C -ATOM 1611 HE2 TYR 101 24.287 45.798 34.162 0.00 0.00 H -ATOM 1612 CD2 TYR 101 26.388 45.187 33.876 0.00 0.00 C -ATOM 1613 HD2 TYR 101 26.405 44.594 34.778 0.00 0.00 H -ATOM 1614 C TYR 101 29.390 45.818 35.213 0.00 0.00 C -ATOM 1615 O TYR 101 29.300 47.081 35.228 0.00 0.00 O -ATOM 1616 N LEU 102 29.198 45.046 36.293 0.00 0.00 N -ATOM 1617 H LEU 102 29.354 44.056 36.165 0.00 0.00 H -ATOM 1618 CA LEU 102 28.790 45.579 37.671 0.00 0.00 C -ATOM 1619 HA LEU 102 27.863 46.142 37.558 0.00 0.00 H -ATOM 1620 CB LEU 102 28.487 44.417 38.580 0.00 0.00 C -ATOM 1621 HB2 LEU 102 29.379 43.799 38.682 0.00 0.00 H -ATOM 1622 HB3 LEU 102 28.294 44.854 39.559 0.00 0.00 H -ATOM 1623 CG LEU 102 27.295 43.493 38.213 0.00 0.00 C -ATOM 1624 HG LEU 102 27.568 42.938 37.315 0.00 0.00 H -ATOM 1625 CD1 LEU 102 26.782 42.486 39.318 0.00 0.00 C -ATOM 1626 HD11 LEU 102 25.953 42.872 39.911 0.00 0.00 H -ATOM 1627 HD12 LEU 102 26.513 41.516 38.898 0.00 0.00 H -ATOM 1628 HD13 LEU 102 27.658 42.440 39.964 0.00 0.00 H -ATOM 1629 CD2 LEU 102 26.049 44.370 37.843 0.00 0.00 C -ATOM 1630 HD21 LEU 102 25.833 44.910 38.765 0.00 0.00 H -ATOM 1631 HD22 LEU 102 26.383 45.085 37.091 0.00 0.00 H -ATOM 1632 HD23 LEU 102 25.235 43.729 37.505 0.00 0.00 H -ATOM 1633 C LEU 102 29.769 46.610 38.258 0.00 0.00 C -ATOM 1634 O LEU 102 29.273 47.662 38.588 0.00 0.00 O -ATOM 1635 N PRO 103 31.111 46.472 38.453 0.00 0.00 N -ATOM 1636 CD PRO 103 31.790 45.259 38.338 0.00 0.00 C -ATOM 1637 HD2 PRO 103 31.906 44.983 37.290 0.00 0.00 H -ATOM 1638 HD3 PRO 103 31.311 44.373 38.755 0.00 0.00 H -ATOM 1639 CG PRO 103 33.201 45.354 38.992 0.00 0.00 C -ATOM 1640 HG2 PRO 103 33.976 44.718 38.563 0.00 0.00 H -ATOM 1641 HG3 PRO 103 33.069 45.064 40.034 0.00 0.00 H -ATOM 1642 CB PRO 103 33.422 46.858 38.897 0.00 0.00 C -ATOM 1643 HB2 PRO 103 33.769 46.998 37.873 0.00 0.00 H -ATOM 1644 HB3 PRO 103 34.153 47.197 39.631 0.00 0.00 H -ATOM 1645 CA PRO 103 31.974 47.441 39.054 0.00 0.00 C -ATOM 1646 HA PRO 103 31.551 47.541 40.053 0.00 0.00 H -ATOM 1647 C PRO 103 31.987 48.883 38.444 0.00 0.00 C -ATOM 1648 O PRO 103 32.407 49.874 39.060 0.00 0.00 O -ATOM 1649 N ARG 104 31.610 48.955 37.208 0.00 0.00 N -ATOM 1650 H ARG 104 31.176 48.182 36.723 0.00 0.00 H -ATOM 1651 CA ARG 104 31.679 50.153 36.391 0.00 0.00 C -ATOM 1652 HA ARG 104 32.505 50.836 36.584 0.00 0.00 H -ATOM 1653 CB ARG 104 31.744 49.677 34.928 0.00 0.00 C -ATOM 1654 HB2 ARG 104 32.509 48.901 34.891 0.00 0.00 H -ATOM 1655 HB3 ARG 104 30.734 49.323 34.722 0.00 0.00 H -ATOM 1656 CG ARG 104 32.232 50.861 34.021 0.00 0.00 C -ATOM 1657 HG2 ARG 104 31.401 51.550 33.871 0.00 0.00 H -ATOM 1658 HG3 ARG 104 33.091 51.382 34.445 0.00 0.00 H -ATOM 1659 CD ARG 104 32.466 50.326 32.649 0.00 0.00 C -ATOM 1660 HD2 ARG 104 32.914 51.107 32.034 0.00 0.00 H -ATOM 1661 HD3 ARG 104 33.125 49.489 32.880 0.00 0.00 H -ATOM 1662 NE ARG 104 31.248 49.702 31.979 0.00 0.00 N -ATOM 1663 HE ARG 104 30.339 50.140 31.975 0.00 0.00 H -ATOM 1664 CZ ARG 104 31.183 48.510 31.361 0.00 0.00 C -ATOM 1665 NH1 ARG 104 32.167 47.702 31.475 0.00 0.00 N -ATOM 1666 HH11 ARG 104 33.119 48.023 31.584 0.00 0.00 H -ATOM 1667 HH12 ARG 104 32.123 46.813 30.998 0.00 0.00 H -ATOM 1668 NH2 ARG 104 30.140 48.179 30.711 0.00 0.00 N -ATOM 1669 HH21 ARG 104 29.443 48.878 30.495 0.00 0.00 H -ATOM 1670 HH22 ARG 104 30.226 47.332 30.168 0.00 0.00 H -ATOM 1671 C ARG 104 30.408 50.981 36.612 0.00 0.00 C -ATOM 1672 O ARG 104 30.383 52.165 36.373 0.00 0.00 O -ATOM 1673 N HID 105 29.359 50.347 37.167 0.00 0.00 N -ATOM 1674 H HID 105 29.412 49.363 37.388 0.00 0.00 H -ATOM 1675 CA HID 105 28.050 50.969 37.141 0.00 0.00 C -ATOM 1676 HA HID 105 28.053 52.032 36.901 0.00 0.00 H -ATOM 1677 CB HID 105 27.139 50.381 36.031 0.00 0.00 C -ATOM 1678 HB2 HID 105 27.102 49.293 36.097 0.00 0.00 H -ATOM 1679 HB3 HID 105 26.164 50.860 36.123 0.00 0.00 H -ATOM 1680 CG HID 105 27.646 50.634 34.650 0.00 0.00 C -ATOM 1681 ND1 HID 105 27.631 51.821 33.930 0.00 0.00 N -ATOM 1682 HD1 HID 105 27.222 52.707 34.189 0.00 0.00 H -ATOM 1683 CE1 HID 105 28.114 51.624 32.686 0.00 0.00 C -ATOM 1684 HE1 HID 105 28.125 52.246 31.803 0.00 0.00 H -ATOM 1685 NE2 HID 105 28.471 50.363 32.605 0.00 0.00 N -ATOM 1686 CD2 HID 105 28.134 49.751 33.783 0.00 0.00 C -ATOM 1687 HD2 HID 105 28.159 48.683 33.945 0.00 0.00 H -ATOM 1688 C HID 105 27.511 50.823 38.554 0.00 0.00 C -ATOM 1689 O HID 105 28.228 50.391 39.486 0.00 0.00 O -ATOM 1690 N SER 106 26.159 50.974 38.832 0.00 0.00 N -ATOM 1691 H SER 106 25.517 51.109 38.064 0.00 0.00 H -ATOM 1692 CA SER 106 25.455 50.878 40.079 0.00 0.00 C -ATOM 1693 HA SER 106 25.936 50.115 40.691 0.00 0.00 H -ATOM 1694 CB SER 106 25.487 52.214 40.825 0.00 0.00 C -ATOM 1695 HB2 SER 106 24.845 52.209 41.706 0.00 0.00 H -ATOM 1696 HB3 SER 106 26.522 52.383 41.122 0.00 0.00 H -ATOM 1697 OG SER 106 24.991 53.193 39.835 0.00 0.00 O -ATOM 1698 HG SER 106 24.060 53.038 39.663 0.00 0.00 H -ATOM 1699 C SER 106 24.004 50.334 39.827 0.00 0.00 C -ATOM 1700 O SER 106 22.984 50.994 40.126 0.00 0.00 O -ATOM 1701 N ILE 107 24.027 49.122 39.233 0.00 0.00 N -ATOM 1702 H ILE 107 24.931 48.750 38.976 0.00 0.00 H -ATOM 1703 CA ILE 107 22.813 48.476 38.637 0.00 0.00 C -ATOM 1704 HA ILE 107 22.414 48.954 37.742 0.00 0.00 H -ATOM 1705 CB ILE 107 23.250 47.123 38.067 0.00 0.00 C -ATOM 1706 HB ILE 107 23.730 46.629 38.912 0.00 0.00 H -ATOM 1707 CG2 ILE 107 22.138 46.137 37.524 0.00 0.00 C -ATOM 1708 HG21 ILE 107 22.501 45.173 37.167 0.00 0.00 H -ATOM 1709 HG22 ILE 107 21.543 45.901 38.406 0.00 0.00 H -ATOM 1710 HG23 ILE 107 21.628 46.638 36.702 0.00 0.00 H -ATOM 1711 CG1 ILE 107 24.297 47.185 36.929 0.00 0.00 C -ATOM 1712 HG12 ILE 107 25.328 47.337 37.249 0.00 0.00 H -ATOM 1713 HG13 ILE 107 24.233 46.199 36.469 0.00 0.00 H -ATOM 1714 CD1 ILE 107 24.018 48.137 35.772 0.00 0.00 C -ATOM 1715 HD11 ILE 107 23.928 49.149 36.169 0.00 0.00 H -ATOM 1716 HD12 ILE 107 24.934 48.097 35.184 0.00 0.00 H -ATOM 1717 HD13 ILE 107 23.155 47.872 35.160 0.00 0.00 H -ATOM 1718 C ILE 107 21.699 48.243 39.711 0.00 0.00 C -ATOM 1719 O ILE 107 21.951 48.103 40.889 0.00 0.00 O -ATOM 1720 N GLY 108 20.437 48.393 39.282 0.00 0.00 N -ATOM 1721 H GLY 108 20.170 48.512 38.315 0.00 0.00 H -ATOM 1722 CA GLY 108 19.208 48.351 40.069 0.00 0.00 C -ATOM 1723 HA2 GLY 108 19.354 48.862 41.021 0.00 0.00 H -ATOM 1724 HA3 GLY 108 18.355 48.641 39.457 0.00 0.00 H -ATOM 1725 C GLY 108 18.830 46.934 40.547 0.00 0.00 C -ATOM 1726 O GLY 108 19.184 45.983 39.849 0.00 0.00 O -ATOM 1727 N LEU 109 18.208 46.832 41.742 0.00 0.00 N -ATOM 1728 H LEU 109 17.942 47.689 42.204 0.00 0.00 H -ATOM 1729 CA LEU 109 17.773 45.587 42.345 0.00 0.00 C -ATOM 1730 HA LEU 109 18.738 45.128 42.561 0.00 0.00 H -ATOM 1731 CB LEU 109 17.032 45.857 43.681 0.00 0.00 C -ATOM 1732 HB2 LEU 109 17.659 46.501 44.298 0.00 0.00 H -ATOM 1733 HB3 LEU 109 16.103 46.400 43.504 0.00 0.00 H -ATOM 1734 CG LEU 109 16.817 44.572 44.486 0.00 0.00 C -ATOM 1735 HG LEU 109 16.227 43.917 43.844 0.00 0.00 H -ATOM 1736 CD1 LEU 109 18.097 43.923 44.955 0.00 0.00 C -ATOM 1737 HD11 LEU 109 18.716 44.686 45.428 0.00 0.00 H -ATOM 1738 HD12 LEU 109 17.912 43.146 45.696 0.00 0.00 H -ATOM 1739 HD13 LEU 109 18.603 43.506 44.084 0.00 0.00 H -ATOM 1740 CD2 LEU 109 15.971 44.913 45.718 0.00 0.00 C -ATOM 1741 HD21 LEU 109 16.552 45.377 46.516 0.00 0.00 H -ATOM 1742 HD22 LEU 109 15.205 45.624 45.411 0.00 0.00 H -ATOM 1743 HD23 LEU 109 15.611 44.013 46.216 0.00 0.00 H -ATOM 1744 C LEU 109 16.941 44.688 41.409 0.00 0.00 C -ATOM 1745 O LEU 109 17.161 43.487 41.336 0.00 0.00 O -ATOM 1746 N ALA 110 15.978 45.302 40.733 0.00 0.00 N -ATOM 1747 H ALA 110 15.802 46.247 41.042 0.00 0.00 H -ATOM 1748 CA ALA 110 15.093 44.517 39.850 0.00 0.00 C -ATOM 1749 HA ALA 110 14.660 43.699 40.426 0.00 0.00 H -ATOM 1750 CB ALA 110 13.999 45.509 39.399 0.00 0.00 C -ATOM 1751 HB1 ALA 110 14.365 46.528 39.277 0.00 0.00 H -ATOM 1752 HB2 ALA 110 13.519 45.132 38.495 0.00 0.00 H -ATOM 1753 HB3 ALA 110 13.338 45.578 40.263 0.00 0.00 H -ATOM 1754 C ALA 110 15.779 43.913 38.676 0.00 0.00 C -ATOM 1755 O ALA 110 15.579 42.770 38.409 0.00 0.00 O -ATOM 1756 N GLN 111 16.664 44.642 38.031 0.00 0.00 N -ATOM 1757 H GLN 111 16.757 45.573 38.411 0.00 0.00 H -ATOM 1758 CA GLN 111 17.505 44.153 36.986 0.00 0.00 C -ATOM 1759 HA GLN 111 16.915 43.646 36.222 0.00 0.00 H -ATOM 1760 CB GLN 111 18.244 45.286 36.367 0.00 0.00 C -ATOM 1761 HB2 GLN 111 17.540 46.074 36.098 0.00 0.00 H -ATOM 1762 HB3 GLN 111 18.972 45.712 37.057 0.00 0.00 H -ATOM 1763 CG GLN 111 18.928 44.933 35.048 0.00 0.00 C -ATOM 1764 HG2 GLN 111 19.700 44.175 35.183 0.00 0.00 H -ATOM 1765 HG3 GLN 111 18.135 44.494 34.442 0.00 0.00 H -ATOM 1766 CD GLN 111 19.496 46.081 34.288 0.00 0.00 C -ATOM 1767 OE1 GLN 111 19.503 47.182 34.730 0.00 0.00 O -ATOM 1768 NE2 GLN 111 19.976 45.938 33.118 0.00 0.00 N -ATOM 1769 HE21 GLN 111 20.018 45.029 32.681 0.00 0.00 H -ATOM 1770 HE22 GLN 111 20.322 46.704 32.559 0.00 0.00 H -ATOM 1771 C GLN 111 18.530 43.015 37.489 0.00 0.00 C -ATOM 1772 O GLN 111 18.544 41.894 36.916 0.00 0.00 O -ATOM 1773 N LEU 112 19.182 43.188 38.683 0.00 0.00 N -ATOM 1774 H LEU 112 18.934 44.007 39.220 0.00 0.00 H -ATOM 1775 CA LEU 112 20.035 42.120 39.301 0.00 0.00 C -ATOM 1776 HA LEU 112 20.733 41.715 38.568 0.00 0.00 H -ATOM 1777 CB LEU 112 20.787 42.485 40.531 0.00 0.00 C -ATOM 1778 HB2 LEU 112 20.035 42.902 41.201 0.00 0.00 H -ATOM 1779 HB3 LEU 112 21.196 41.598 41.015 0.00 0.00 H -ATOM 1780 CG LEU 112 21.944 43.516 40.362 0.00 0.00 C -ATOM 1781 HG LEU 112 21.570 44.453 39.950 0.00 0.00 H -ATOM 1782 CD1 LEU 112 22.508 43.641 41.741 0.00 0.00 C -ATOM 1783 HD11 LEU 112 21.759 43.992 42.452 0.00 0.00 H -ATOM 1784 HD12 LEU 112 22.862 42.706 42.176 0.00 0.00 H -ATOM 1785 HD13 LEU 112 23.347 44.335 41.690 0.00 0.00 H -ATOM 1786 CD2 LEU 112 23.083 42.910 39.532 0.00 0.00 C -ATOM 1787 HD21 LEU 112 23.665 42.167 40.080 0.00 0.00 H -ATOM 1788 HD22 LEU 112 22.642 42.322 38.728 0.00 0.00 H -ATOM 1789 HD23 LEU 112 23.774 43.696 39.229 0.00 0.00 H -ATOM 1790 C LEU 112 19.247 40.854 39.606 0.00 0.00 C -ATOM 1791 O LEU 112 19.750 39.817 39.399 0.00 0.00 O -ATOM 1792 N LEU 113 17.979 40.936 40.135 0.00 0.00 N -ATOM 1793 H LEU 113 17.649 41.840 40.441 0.00 0.00 H -ATOM 1794 CA LEU 113 17.138 39.768 40.493 0.00 0.00 C -ATOM 1795 HA LEU 113 17.749 38.974 40.924 0.00 0.00 H -ATOM 1796 CB LEU 113 16.084 40.075 41.578 0.00 0.00 C -ATOM 1797 HB2 LEU 113 15.489 40.922 41.236 0.00 0.00 H -ATOM 1798 HB3 LEU 113 15.396 39.246 41.746 0.00 0.00 H -ATOM 1799 CG LEU 113 16.775 40.539 42.851 0.00 0.00 C -ATOM 1800 HG LEU 113 17.435 41.373 42.613 0.00 0.00 H -ATOM 1801 CD1 LEU 113 15.675 40.881 43.852 0.00 0.00 C -ATOM 1802 HD11 LEU 113 14.912 41.535 43.429 0.00 0.00 H -ATOM 1803 HD12 LEU 113 15.225 39.917 44.088 0.00 0.00 H -ATOM 1804 HD13 LEU 113 16.065 41.407 44.724 0.00 0.00 H -ATOM 1805 CD2 LEU 113 17.651 39.444 43.585 0.00 0.00 C -ATOM 1806 HD21 LEU 113 17.078 38.623 44.016 0.00 0.00 H -ATOM 1807 HD22 LEU 113 18.378 39.050 42.875 0.00 0.00 H -ATOM 1808 HD23 LEU 113 18.187 39.887 44.424 0.00 0.00 H -ATOM 1809 C LEU 113 16.593 39.074 39.304 0.00 0.00 C -ATOM 1810 O LEU 113 16.499 37.810 39.361 0.00 0.00 O -ATOM 1811 N LEU 114 16.132 39.847 38.274 0.00 0.00 N -ATOM 1812 H LEU 114 16.081 40.852 38.368 0.00 0.00 H -ATOM 1813 CA LEU 114 16.005 39.235 36.942 0.00 0.00 C -ATOM 1814 HA LEU 114 15.134 38.591 37.061 0.00 0.00 H -ATOM 1815 CB LEU 114 15.556 40.304 35.950 0.00 0.00 C -ATOM 1816 HB2 LEU 114 14.751 40.882 36.405 0.00 0.00 H -ATOM 1817 HB3 LEU 114 16.375 40.959 35.653 0.00 0.00 H -ATOM 1818 CG LEU 114 15.086 39.860 34.533 0.00 0.00 C -ATOM 1819 HG LEU 114 15.875 39.225 34.131 0.00 0.00 H -ATOM 1820 CD1 LEU 114 13.771 38.996 34.523 0.00 0.00 C -ATOM 1821 HD11 LEU 114 13.676 38.607 33.510 0.00 0.00 H -ATOM 1822 HD12 LEU 114 13.825 38.174 35.237 0.00 0.00 H -ATOM 1823 HD13 LEU 114 12.868 39.563 34.753 0.00 0.00 H -ATOM 1824 CD2 LEU 114 14.932 41.055 33.564 0.00 0.00 C -ATOM 1825 HD21 LEU 114 14.309 41.866 33.941 0.00 0.00 H -ATOM 1826 HD22 LEU 114 15.963 41.368 33.398 0.00 0.00 H -ATOM 1827 HD23 LEU 114 14.524 40.652 32.638 0.00 0.00 H -ATOM 1828 C LEU 114 17.218 38.411 36.456 0.00 0.00 C -ATOM 1829 O LEU 114 17.013 37.277 36.081 0.00 0.00 O -ATOM 1830 N PHE 115 18.441 38.916 36.469 0.00 0.00 N -ATOM 1831 H PHE 115 18.645 39.833 36.839 0.00 0.00 H -ATOM 1832 CA PHE 115 19.590 38.130 36.060 0.00 0.00 C -ATOM 1833 HA PHE 115 19.438 37.725 35.059 0.00 0.00 H -ATOM 1834 CB PHE 115 20.867 39.027 36.129 0.00 0.00 C -ATOM 1835 HB2 PHE 115 21.009 39.402 37.143 0.00 0.00 H -ATOM 1836 HB3 PHE 115 21.676 38.347 35.864 0.00 0.00 H -ATOM 1837 CG PHE 115 21.002 40.200 35.177 0.00 0.00 C -ATOM 1838 CD1 PHE 115 20.615 40.081 33.799 0.00 0.00 C -ATOM 1839 HD1 PHE 115 20.193 39.146 33.463 0.00 0.00 H -ATOM 1840 CE1 PHE 115 20.784 41.166 32.984 0.00 0.00 C -ATOM 1841 HE1 PHE 115 20.557 41.082 31.932 0.00 0.00 H -ATOM 1842 CZ PHE 115 21.525 42.314 33.422 0.00 0.00 C -ATOM 1843 HZ PHE 115 21.830 43.098 32.745 0.00 0.00 H -ATOM 1844 CE2 PHE 115 22.011 42.357 34.772 0.00 0.00 C -ATOM 1845 HE2 PHE 115 22.580 43.230 35.056 0.00 0.00 H -ATOM 1846 CD2 PHE 115 21.757 41.274 35.671 0.00 0.00 C -ATOM 1847 HD2 PHE 115 22.196 41.263 36.657 0.00 0.00 H -ATOM 1848 C PHE 115 19.807 36.870 36.902 0.00 0.00 C -ATOM 1849 O PHE 115 19.932 35.784 36.384 0.00 0.00 O -ATOM 1850 N ALA 116 19.613 36.951 38.190 0.00 0.00 N -ATOM 1851 H ALA 116 19.591 37.871 38.606 0.00 0.00 H -ATOM 1852 CA ALA 116 19.639 35.873 39.211 0.00 0.00 C -ATOM 1853 HA ALA 116 20.598 35.362 39.289 0.00 0.00 H -ATOM 1854 CB ALA 116 19.461 36.477 40.651 0.00 0.00 C -ATOM 1855 HB1 ALA 116 19.785 35.697 41.340 0.00 0.00 H -ATOM 1856 HB2 ALA 116 20.015 37.407 40.782 0.00 0.00 H -ATOM 1857 HB3 ALA 116 18.428 36.728 40.891 0.00 0.00 H -ATOM 1858 C ALA 116 18.606 34.773 38.884 0.00 0.00 C -ATOM 1859 O ALA 116 18.872 33.610 38.991 0.00 0.00 O -ATOM 1860 N GLN 117 17.456 35.180 38.352 0.00 0.00 N -ATOM 1861 H GLN 117 17.304 36.171 38.227 0.00 0.00 H -ATOM 1862 CA GLN 117 16.365 34.274 37.916 0.00 0.00 C -ATOM 1863 HA GLN 117 16.289 33.494 38.673 0.00 0.00 H -ATOM 1864 CB GLN 117 15.111 35.107 37.937 0.00 0.00 C -ATOM 1865 HB2 GLN 117 15.041 35.755 38.811 0.00 0.00 H -ATOM 1866 HB3 GLN 117 15.100 35.855 37.145 0.00 0.00 H -ATOM 1867 CG GLN 117 13.787 34.249 37.849 0.00 0.00 C -ATOM 1868 HG2 GLN 117 14.052 33.245 38.180 0.00 0.00 H -ATOM 1869 HG3 GLN 117 13.074 34.686 38.549 0.00 0.00 H -ATOM 1870 CD GLN 117 13.312 34.083 36.432 0.00 0.00 C -ATOM 1871 OE1 GLN 117 12.355 34.721 36.031 0.00 0.00 O -ATOM 1872 NE2 GLN 117 13.785 33.181 35.615 0.00 0.00 N -ATOM 1873 HE21 GLN 117 14.781 33.044 35.707 0.00 0.00 H -ATOM 1874 HE22 GLN 117 13.235 32.804 34.856 0.00 0.00 H -ATOM 1875 C GLN 117 16.645 33.600 36.580 0.00 0.00 C -ATOM 1876 O GLN 117 16.400 32.392 36.443 0.00 0.00 O -ATOM 1877 N GLN 118 17.168 34.280 35.580 0.00 0.00 N -ATOM 1878 H GLN 118 17.267 35.284 35.634 0.00 0.00 H -ATOM 1879 CA GLN 118 17.692 33.696 34.330 0.00 0.00 C -ATOM 1880 HA GLN 118 16.895 33.202 33.774 0.00 0.00 H -ATOM 1881 CB GLN 118 18.233 34.762 33.380 0.00 0.00 C -ATOM 1882 HB2 GLN 118 18.906 35.433 33.914 0.00 0.00 H -ATOM 1883 HB3 GLN 118 18.610 34.284 32.476 0.00 0.00 H -ATOM 1884 CG GLN 118 17.038 35.603 32.843 0.00 0.00 C -ATOM 1885 HG2 GLN 118 16.348 35.024 32.230 0.00 0.00 H -ATOM 1886 HG3 GLN 118 16.319 35.922 33.597 0.00 0.00 H -ATOM 1887 CD GLN 118 17.528 36.789 32.004 0.00 0.00 C -ATOM 1888 OE1 GLN 118 18.676 37.199 32.043 0.00 0.00 O -ATOM 1889 NE2 GLN 118 16.678 37.265 31.074 0.00 0.00 N -ATOM 1890 HE21 GLN 118 15.716 37.025 31.265 0.00 0.00 H -ATOM 1891 HE22 GLN 118 16.930 38.164 30.690 0.00 0.00 H -ATOM 1892 C GLN 118 18.905 32.726 34.538 0.00 0.00 C -ATOM 1893 O GLN 118 18.897 31.625 33.981 0.00 0.00 O -ATOM 1894 N ILE 119 19.886 33.035 35.429 0.00 0.00 N -ATOM 1895 H ILE 119 19.882 33.896 35.957 0.00 0.00 H -ATOM 1896 CA ILE 119 20.966 32.067 35.853 0.00 0.00 C -ATOM 1897 HA ILE 119 21.530 31.753 34.975 0.00 0.00 H -ATOM 1898 CB ILE 119 21.918 32.671 36.899 0.00 0.00 C -ATOM 1899 HB ILE 119 21.262 32.883 37.743 0.00 0.00 H -ATOM 1900 CG2 ILE 119 23.045 31.682 37.353 0.00 0.00 C -ATOM 1901 HG21 ILE 119 22.613 30.848 37.907 0.00 0.00 H -ATOM 1902 HG22 ILE 119 23.556 31.368 36.443 0.00 0.00 H -ATOM 1903 HG23 ILE 119 23.786 32.131 38.014 0.00 0.00 H -ATOM 1904 CG1 ILE 119 22.654 33.917 36.406 0.00 0.00 C -ATOM 1905 HG12 ILE 119 23.296 33.633 35.572 0.00 0.00 H -ATOM 1906 HG13 ILE 119 21.953 34.626 35.965 0.00 0.00 H -ATOM 1907 CD1 ILE 119 23.274 34.758 37.507 0.00 0.00 C -ATOM 1908 HD11 ILE 119 24.301 34.395 37.551 0.00 0.00 H -ATOM 1909 HD12 ILE 119 23.166 35.786 37.161 0.00 0.00 H -ATOM 1910 HD13 ILE 119 22.841 34.681 38.504 0.00 0.00 H -ATOM 1911 C ILE 119 20.418 30.800 36.413 0.00 0.00 C -ATOM 1912 O ILE 119 20.683 29.732 35.919 0.00 0.00 O -ATOM 1913 N CYS 120 19.337 30.925 37.265 0.00 0.00 N -ATOM 1914 H CYS 120 18.961 31.859 37.342 0.00 0.00 H -ATOM 1915 CA CYS 120 18.619 29.820 37.781 0.00 0.00 C -ATOM 1916 HA CYS 120 19.293 29.116 38.270 0.00 0.00 H -ATOM 1917 CB CYS 120 17.571 30.392 38.790 0.00 0.00 C -ATOM 1918 HB2 CYS 120 17.045 31.272 38.418 0.00 0.00 H -ATOM 1919 HB3 CYS 120 16.780 29.654 38.925 0.00 0.00 H -ATOM 1920 SG CYS 120 18.329 30.773 40.447 0.00 0.00 S -ATOM 1921 HG CYS 120 18.742 31.981 40.053 0.00 0.00 H -ATOM 1922 C CYS 120 17.855 29.135 36.704 0.00 0.00 C -ATOM 1923 O CYS 120 17.771 27.880 36.834 0.00 0.00 O -ATOM 1924 N GLU 121 17.231 29.691 35.659 0.00 0.00 N -ATOM 1925 H GLU 121 17.324 30.694 35.586 0.00 0.00 H -ATOM 1926 CA GLU 121 16.629 28.868 34.582 0.00 0.00 C -ATOM 1927 HA GLU 121 15.998 28.195 35.162 0.00 0.00 H -ATOM 1928 CB GLU 121 15.821 29.792 33.531 0.00 0.00 C -ATOM 1929 HB2 GLU 121 15.358 30.581 34.123 0.00 0.00 H -ATOM 1930 HB3 GLU 121 16.536 30.223 32.829 0.00 0.00 H -ATOM 1931 CG GLU 121 14.779 28.878 32.800 0.00 0.00 C -ATOM 1932 HG2 GLU 121 15.265 28.028 32.321 0.00 0.00 H -ATOM 1933 HG3 GLU 121 14.161 28.412 33.567 0.00 0.00 H -ATOM 1934 CD GLU 121 13.833 29.582 31.877 0.00 0.00 C -ATOM 1935 OE1 GLU 121 13.010 30.388 32.357 0.00 0.00 O -ATOM 1936 OE2 GLU 121 13.900 29.422 30.636 0.00 0.00 O -ATOM 1937 C GLU 121 17.616 28.054 33.779 0.00 0.00 C -ATOM 1938 O GLU 121 17.277 26.909 33.429 0.00 0.00 O -ATOM 1939 N GLY 122 18.766 28.639 33.432 0.00 0.00 N -ATOM 1940 H GLY 122 18.875 29.639 33.524 0.00 0.00 H -ATOM 1941 CA GLY 122 19.906 27.824 32.889 0.00 0.00 C -ATOM 1942 HA2 GLY 122 19.625 27.345 31.951 0.00 0.00 H -ATOM 1943 HA3 GLY 122 20.757 28.471 32.674 0.00 0.00 H -ATOM 1944 C GLY 122 20.455 26.659 33.803 0.00 0.00 C -ATOM 1945 O GLY 122 20.797 25.598 33.287 0.00 0.00 O -ATOM 1946 N MET 123 20.529 26.919 35.124 0.00 0.00 N -ATOM 1947 H MET 123 20.215 27.817 35.463 0.00 0.00 H -ATOM 1948 CA MET 123 20.783 25.888 36.083 0.00 0.00 C -ATOM 1949 HA MET 123 21.613 25.305 35.684 0.00 0.00 H -ATOM 1950 CB MET 123 21.053 26.388 37.475 0.00 0.00 C -ATOM 1951 HB2 MET 123 20.199 26.854 37.965 0.00 0.00 H -ATOM 1952 HB3 MET 123 21.212 25.475 38.049 0.00 0.00 H -ATOM 1953 CG MET 123 22.302 27.323 37.553 0.00 0.00 C -ATOM 1954 HG2 MET 123 22.163 28.170 36.880 0.00 0.00 H -ATOM 1955 HG3 MET 123 22.349 27.666 38.586 0.00 0.00 H -ATOM 1956 SD MET 123 23.876 26.562 36.872 0.00 0.00 S -ATOM 1957 CE MET 123 24.329 25.461 38.203 0.00 0.00 C -ATOM 1958 HE1 MET 123 24.406 26.055 39.114 0.00 0.00 H -ATOM 1959 HE2 MET 123 23.548 24.709 38.312 0.00 0.00 H -ATOM 1960 HE3 MET 123 25.332 25.079 38.013 0.00 0.00 H -ATOM 1961 C MET 123 19.710 24.836 36.199 0.00 0.00 C -ATOM 1962 O MET 123 19.983 23.618 36.338 0.00 0.00 O -ATOM 1963 N ALA 124 18.389 25.211 36.158 0.00 0.00 N -ATOM 1964 H ALA 124 18.162 26.179 35.982 0.00 0.00 H -ATOM 1965 CA ALA 124 17.396 24.171 36.150 0.00 0.00 C -ATOM 1966 HA ALA 124 17.483 23.486 36.993 0.00 0.00 H -ATOM 1967 CB ALA 124 16.014 24.765 36.275 0.00 0.00 C -ATOM 1968 HB1 ALA 124 15.927 25.353 35.362 0.00 0.00 H -ATOM 1969 HB2 ALA 124 15.262 23.977 36.240 0.00 0.00 H -ATOM 1970 HB3 ALA 124 16.010 25.400 37.162 0.00 0.00 H -ATOM 1971 C ALA 124 17.464 23.281 34.884 0.00 0.00 C -ATOM 1972 O ALA 124 17.064 22.145 34.960 0.00 0.00 O -ATOM 1973 N TYR 125 17.989 23.797 33.761 0.00 0.00 N -ATOM 1974 H TYR 125 18.281 24.760 33.848 0.00 0.00 H -ATOM 1975 CA TYR 125 18.287 23.030 32.553 0.00 0.00 C -ATOM 1976 HA TYR 125 17.435 22.371 32.386 0.00 0.00 H -ATOM 1977 CB TYR 125 18.398 23.943 31.352 0.00 0.00 C -ATOM 1978 HB2 TYR 125 17.415 24.334 31.090 0.00 0.00 H -ATOM 1979 HB3 TYR 125 19.140 24.728 31.500 0.00 0.00 H -ATOM 1980 CG TYR 125 18.863 23.156 30.108 0.00 0.00 C -ATOM 1981 CD1 TYR 125 17.855 22.628 29.279 0.00 0.00 C -ATOM 1982 HD1 TYR 125 16.795 22.835 29.299 0.00 0.00 H -ATOM 1983 CE1 TYR 125 18.259 21.703 28.269 0.00 0.00 C -ATOM 1984 HE1 TYR 125 17.458 21.214 27.735 0.00 0.00 H -ATOM 1985 CZ TYR 125 19.591 21.449 28.039 0.00 0.00 C -ATOM 1986 OH TYR 125 19.921 20.706 26.955 0.00 0.00 O -ATOM 1987 HH TYR 125 19.206 20.330 26.436 0.00 0.00 H -ATOM 1988 CE2 TYR 125 20.601 22.047 28.825 0.00 0.00 C -ATOM 1989 HE2 TYR 125 21.637 21.770 28.692 0.00 0.00 H -ATOM 1990 CD2 TYR 125 20.216 22.871 29.888 0.00 0.00 C -ATOM 1991 HD2 TYR 125 20.935 23.130 30.652 0.00 0.00 H -ATOM 1992 C TYR 125 19.442 22.047 32.700 0.00 0.00 C -ATOM 1993 O TYR 125 19.236 20.834 32.521 0.00 0.00 O -ATOM 1994 N LEU 126 20.585 22.557 33.267 0.00 0.00 N -ATOM 1995 H LEU 126 20.517 23.531 33.525 0.00 0.00 H -ATOM 1996 CA LEU 126 21.761 21.685 33.486 0.00 0.00 C -ATOM 1997 HA LEU 126 22.015 21.233 32.527 0.00 0.00 H -ATOM 1998 CB LEU 126 22.967 22.524 34.001 0.00 0.00 C -ATOM 1999 HB2 LEU 126 22.987 23.363 33.306 0.00 0.00 H -ATOM 2000 HB3 LEU 126 22.759 23.002 34.958 0.00 0.00 H -ATOM 2001 CG LEU 126 24.356 21.926 34.041 0.00 0.00 C -ATOM 2002 HG LEU 126 24.150 20.884 34.285 0.00 0.00 H -ATOM 2003 CD1 LEU 126 24.796 21.886 32.586 0.00 0.00 C -ATOM 2004 HD11 LEU 126 25.812 21.513 32.456 0.00 0.00 H -ATOM 2005 HD12 LEU 126 24.119 21.337 31.931 0.00 0.00 H -ATOM 2006 HD13 LEU 126 24.881 22.921 32.253 0.00 0.00 H -ATOM 2007 CD2 LEU 126 25.341 22.667 35.000 0.00 0.00 C -ATOM 2008 HD21 LEU 126 26.286 22.186 34.747 0.00 0.00 H -ATOM 2009 HD22 LEU 126 25.562 23.710 34.774 0.00 0.00 H -ATOM 2010 HD23 LEU 126 25.098 22.513 36.051 0.00 0.00 H -ATOM 2011 C LEU 126 21.429 20.495 34.513 0.00 0.00 C -ATOM 2012 O LEU 126 21.851 19.341 34.325 0.00 0.00 O -ATOM 2013 N HIE 127 20.605 20.782 35.475 0.00 0.00 N -ATOM 2014 H HIE 127 20.307 21.742 35.568 0.00 0.00 H -ATOM 2015 CA HIE 127 20.246 19.840 36.556 0.00 0.00 C -ATOM 2016 HA HIE 127 21.166 19.391 36.929 0.00 0.00 H -ATOM 2017 CB HIE 127 19.825 20.676 37.729 0.00 0.00 C -ATOM 2018 HB2 HIE 127 18.970 21.274 37.414 0.00 0.00 H -ATOM 2019 HB3 HIE 127 19.399 20.016 38.484 0.00 0.00 H -ATOM 2020 CG HIE 127 20.899 21.533 38.400 0.00 0.00 C -ATOM 2021 ND1 HIE 127 20.858 21.789 39.749 0.00 0.00 N -ATOM 2022 CE1 HIE 127 22.066 22.251 40.115 0.00 0.00 C -ATOM 2023 HE1 HIE 127 22.353 22.506 41.125 0.00 0.00 H -ATOM 2024 NE2 HIE 127 22.868 22.309 39.073 0.00 0.00 N -ATOM 2025 HE2 HIE 127 23.874 22.391 39.077 0.00 0.00 H -ATOM 2026 CD2 HIE 127 22.152 21.853 37.930 0.00 0.00 C -ATOM 2027 HD2 HIE 127 22.510 21.575 36.949 0.00 0.00 H -ATOM 2028 C HIE 127 19.174 18.855 36.109 0.00 0.00 C -ATOM 2029 O HIE 127 19.139 17.726 36.557 0.00 0.00 O -ATOM 2030 N ALA 128 18.395 19.202 35.117 0.00 0.00 N -ATOM 2031 H ALA 128 18.663 20.003 34.563 0.00 0.00 H -ATOM 2032 CA ALA 128 17.507 18.258 34.488 0.00 0.00 C -ATOM 2033 HA ALA 128 17.085 17.496 35.143 0.00 0.00 H -ATOM 2034 CB ALA 128 16.271 18.940 33.937 0.00 0.00 C -ATOM 2035 HB1 ALA 128 16.409 19.636 33.109 0.00 0.00 H -ATOM 2036 HB2 ALA 128 15.681 18.095 33.583 0.00 0.00 H -ATOM 2037 HB3 ALA 128 15.711 19.466 34.710 0.00 0.00 H -ATOM 2038 C ALA 128 18.171 17.397 33.334 0.00 0.00 C -ATOM 2039 O ALA 128 17.873 16.242 33.164 0.00 0.00 O -ATOM 2040 N GLN 129 19.142 17.937 32.604 0.00 0.00 N -ATOM 2041 H GLN 129 19.280 18.931 32.719 0.00 0.00 H -ATOM 2042 CA GLN 129 20.154 17.164 31.797 0.00 0.00 C -ATOM 2043 HA GLN 129 19.482 16.480 31.279 0.00 0.00 H -ATOM 2044 CB GLN 129 21.118 18.011 30.917 0.00 0.00 C -ATOM 2045 HB2 GLN 129 21.773 18.556 31.596 0.00 0.00 H -ATOM 2046 HB3 GLN 129 21.783 17.386 30.321 0.00 0.00 H -ATOM 2047 CG GLN 129 20.324 18.922 29.928 0.00 0.00 C -ATOM 2048 HG2 GLN 129 19.781 19.652 30.529 0.00 0.00 H -ATOM 2049 HG3 GLN 129 21.093 19.302 29.256 0.00 0.00 H -ATOM 2050 CD GLN 129 19.453 18.050 29.045 0.00 0.00 C -ATOM 2051 OE1 GLN 129 19.959 17.366 28.114 0.00 0.00 O -ATOM 2052 NE2 GLN 129 18.142 17.953 29.223 0.00 0.00 N -ATOM 2053 HE21 GLN 129 17.606 18.625 29.755 0.00 0.00 H -ATOM 2054 HE22 GLN 129 17.696 17.179 28.752 0.00 0.00 H -ATOM 2055 C GLN 129 21.089 16.233 32.594 0.00 0.00 C -ATOM 2056 O GLN 129 21.954 15.616 31.937 0.00 0.00 O -ATOM 2057 N HID 130 20.870 16.152 33.917 0.00 0.00 N -ATOM 2058 H HID 130 19.938 16.442 34.175 0.00 0.00 H -ATOM 2059 CA HID 130 21.699 15.455 35.003 0.00 0.00 C -ATOM 2060 HA HID 130 21.325 15.902 35.924 0.00 0.00 H -ATOM 2061 CB HID 130 21.478 13.938 35.002 0.00 0.00 C -ATOM 2062 HB2 HID 130 21.798 13.573 34.026 0.00 0.00 H -ATOM 2063 HB3 HID 130 22.094 13.440 35.751 0.00 0.00 H -ATOM 2064 CG HID 130 20.018 13.586 35.312 0.00 0.00 C -ATOM 2065 ND1 HID 130 19.487 12.318 35.048 0.00 0.00 N -ATOM 2066 HD1 HID 130 20.057 11.668 34.526 0.00 0.00 H -ATOM 2067 CE1 HID 130 18.279 12.265 35.512 0.00 0.00 C -ATOM 2068 HE1 HID 130 17.641 11.422 35.296 0.00 0.00 H -ATOM 2069 NE2 HID 130 17.929 13.400 36.173 0.00 0.00 N -ATOM 2070 CD2 HID 130 19.032 14.232 36.049 0.00 0.00 C -ATOM 2071 HD2 HID 130 19.201 15.221 36.449 0.00 0.00 H -ATOM 2072 C HID 130 23.206 15.852 35.014 0.00 0.00 C -ATOM 2073 O HID 130 24.027 15.135 35.546 0.00 0.00 O -ATOM 2074 N TYR 131 23.582 17.089 34.623 0.00 0.00 N -ATOM 2075 H TYR 131 22.778 17.621 34.323 0.00 0.00 H -ATOM 2076 CA TYR 131 24.862 17.780 34.799 0.00 0.00 C -ATOM 2077 HA TYR 131 25.582 17.021 35.102 0.00 0.00 H -ATOM 2078 CB TYR 131 25.350 18.448 33.505 0.00 0.00 C -ATOM 2079 HB2 TYR 131 24.549 19.070 33.108 0.00 0.00 H -ATOM 2080 HB3 TYR 131 26.217 19.042 33.796 0.00 0.00 H -ATOM 2081 CG TYR 131 25.714 17.526 32.449 0.00 0.00 C -ATOM 2082 CD1 TYR 131 27.018 17.113 32.297 0.00 0.00 C -ATOM 2083 HD1 TYR 131 27.847 17.376 32.937 0.00 0.00 H -ATOM 2084 CE1 TYR 131 27.349 16.240 31.141 0.00 0.00 C -ATOM 2085 HE1 TYR 131 28.368 15.891 31.065 0.00 0.00 H -ATOM 2086 CZ TYR 131 26.374 16.055 30.139 0.00 0.00 C -ATOM 2087 OH TYR 131 26.729 15.284 29.079 0.00 0.00 O -ATOM 2088 HH TYR 131 25.986 14.950 28.572 0.00 0.00 H -ATOM 2089 CE2 TYR 131 25.012 16.375 30.427 0.00 0.00 C -ATOM 2090 HE2 TYR 131 24.281 16.107 29.679 0.00 0.00 H -ATOM 2091 CD2 TYR 131 24.751 17.215 31.523 0.00 0.00 C -ATOM 2092 HD2 TYR 131 23.753 17.539 31.781 0.00 0.00 H -ATOM 2093 C TYR 131 24.796 18.716 36.005 0.00 0.00 C -ATOM 2094 O TYR 131 23.840 19.469 36.209 0.00 0.00 O -ATOM 2095 N ILE 132 25.918 18.737 36.725 0.00 0.00 N -ATOM 2096 H ILE 132 26.710 18.180 36.437 0.00 0.00 H -ATOM 2097 CA ILE 132 26.224 19.762 37.670 0.00 0.00 C -ATOM 2098 HA ILE 132 25.321 20.368 37.746 0.00 0.00 H -ATOM 2099 CB ILE 132 26.391 19.134 39.119 0.00 0.00 C -ATOM 2100 HB ILE 132 26.638 20.006 39.725 0.00 0.00 H -ATOM 2101 CG2 ILE 132 24.968 18.513 39.550 0.00 0.00 C -ATOM 2102 HG21 ILE 132 24.747 17.615 38.973 0.00 0.00 H -ATOM 2103 HG22 ILE 132 24.852 18.330 40.618 0.00 0.00 H -ATOM 2104 HG23 ILE 132 24.202 19.246 39.297 0.00 0.00 H -ATOM 2105 CG1 ILE 132 27.509 18.115 39.335 0.00 0.00 C -ATOM 2106 HG12 ILE 132 27.326 17.531 40.237 0.00 0.00 H -ATOM 2107 HG13 ILE 132 27.490 17.531 38.415 0.00 0.00 H -ATOM 2108 CD1 ILE 132 28.928 18.529 39.596 0.00 0.00 C -ATOM 2109 HD11 ILE 132 29.360 19.077 38.759 0.00 0.00 H -ATOM 2110 HD12 ILE 132 28.889 19.180 40.469 0.00 0.00 H -ATOM 2111 HD13 ILE 132 29.618 17.701 39.759 0.00 0.00 H -ATOM 2112 C ILE 132 27.471 20.541 37.233 0.00 0.00 C -ATOM 2113 O ILE 132 28.288 20.017 36.441 0.00 0.00 O -ATOM 2114 N HIE 133 27.621 21.804 37.666 0.00 0.00 N -ATOM 2115 H HIE 133 26.871 22.031 38.304 0.00 0.00 H -ATOM 2116 CA HIE 133 28.624 22.739 37.115 0.00 0.00 C -ATOM 2117 HA HIE 133 28.990 22.325 36.176 0.00 0.00 H -ATOM 2118 CB HIE 133 28.018 24.104 37.004 0.00 0.00 C -ATOM 2119 HB2 HIE 133 27.225 24.047 36.258 0.00 0.00 H -ATOM 2120 HB3 HIE 133 27.626 24.473 37.952 0.00 0.00 H -ATOM 2121 CG HIE 133 28.821 25.208 36.311 0.00 0.00 C -ATOM 2122 ND1 HIE 133 29.009 26.556 36.686 0.00 0.00 N -ATOM 2123 CE1 HIE 133 29.895 27.062 35.775 0.00 0.00 C -ATOM 2124 HE1 HIE 133 30.263 28.077 35.804 0.00 0.00 H -ATOM 2125 NE2 HIE 133 30.280 26.161 34.868 0.00 0.00 N -ATOM 2126 HE2 HIE 133 30.982 26.268 34.149 0.00 0.00 H -ATOM 2127 CD2 HIE 133 29.650 24.947 35.276 0.00 0.00 C -ATOM 2128 HD2 HIE 133 29.688 24.040 34.690 0.00 0.00 H -ATOM 2129 C HIE 133 29.867 22.861 38.014 0.00 0.00 C -ATOM 2130 O HIE 133 30.947 22.885 37.461 0.00 0.00 O -ATOM 2131 N ARG 134 29.714 22.828 39.354 0.00 0.00 N -ATOM 2132 H ARG 134 28.753 22.859 39.664 0.00 0.00 H -ATOM 2133 CA ARG 134 30.795 22.819 40.344 0.00 0.00 C -ATOM 2134 HA ARG 134 30.322 23.030 41.303 0.00 0.00 H -ATOM 2135 CB ARG 134 31.390 21.413 40.566 0.00 0.00 C -ATOM 2136 HB2 ARG 134 32.141 21.492 41.352 0.00 0.00 H -ATOM 2137 HB3 ARG 134 30.587 20.757 40.902 0.00 0.00 H -ATOM 2138 CG ARG 134 32.060 20.691 39.396 0.00 0.00 C -ATOM 2139 HG2 ARG 134 31.338 20.347 38.654 0.00 0.00 H -ATOM 2140 HG3 ARG 134 32.698 21.391 38.858 0.00 0.00 H -ATOM 2141 CD ARG 134 32.827 19.367 39.768 0.00 0.00 C -ATOM 2142 HD2 ARG 134 32.186 18.948 40.543 0.00 0.00 H -ATOM 2143 HD3 ARG 134 32.975 18.666 38.947 0.00 0.00 H -ATOM 2144 NE ARG 134 34.075 19.809 40.369 0.00 0.00 N -ATOM 2145 HE ARG 134 34.132 20.425 41.167 0.00 0.00 H -ATOM 2146 CZ ARG 134 35.214 19.580 39.829 0.00 0.00 C -ATOM 2147 NH1 ARG 134 35.400 19.076 38.665 0.00 0.00 N -ATOM 2148 HH11 ARG 134 34.562 18.849 38.149 0.00 0.00 H -ATOM 2149 HH12 ARG 134 36.338 18.887 38.344 0.00 0.00 H -ATOM 2150 NH2 ARG 134 36.371 19.815 40.470 0.00 0.00 N -ATOM 2151 HH21 ARG 134 36.475 20.188 41.403 0.00 0.00 H -ATOM 2152 HH22 ARG 134 37.258 19.559 40.060 0.00 0.00 H -ATOM 2153 C ARG 134 31.920 23.948 40.196 0.00 0.00 C -ATOM 2154 O ARG 134 33.002 23.700 40.659 0.00 0.00 O -ATOM 2155 N ASP 135 31.542 25.035 39.538 0.00 0.00 N -ATOM 2156 H ASP 135 30.634 24.966 39.101 0.00 0.00 H -ATOM 2157 CA ASP 135 32.457 26.169 39.211 0.00 0.00 C -ATOM 2158 HA ASP 135 33.297 26.041 39.894 0.00 0.00 H -ATOM 2159 CB ASP 135 33.044 26.002 37.836 0.00 0.00 C -ATOM 2160 HB2 ASP 135 33.462 25.020 37.613 0.00 0.00 H -ATOM 2161 HB3 ASP 135 32.201 26.120 37.155 0.00 0.00 H -ATOM 2162 CG ASP 135 34.149 26.991 37.601 0.00 0.00 C -ATOM 2163 OD1 ASP 135 35.094 27.200 38.416 0.00 0.00 O -ATOM 2164 OD2 ASP 135 34.214 27.689 36.513 0.00 0.00 O -ATOM 2165 C ASP 135 31.796 27.553 39.419 0.00 0.00 C -ATOM 2166 O ASP 135 32.471 28.553 39.203 0.00 0.00 O -ATOM 2167 N LEU 136 30.530 27.653 39.683 0.00 0.00 N -ATOM 2168 H LEU 136 30.070 26.754 39.690 0.00 0.00 H -ATOM 2169 CA LEU 136 29.714 28.841 39.496 0.00 0.00 C -ATOM 2170 HA LEU 136 29.850 29.189 38.472 0.00 0.00 H -ATOM 2171 CB LEU 136 28.195 28.512 39.606 0.00 0.00 C -ATOM 2172 HB2 LEU 136 27.959 27.622 39.023 0.00 0.00 H -ATOM 2173 HB3 LEU 136 27.962 28.339 40.657 0.00 0.00 H -ATOM 2174 CG LEU 136 27.325 29.658 39.104 0.00 0.00 C -ATOM 2175 HG LEU 136 27.427 30.511 39.775 0.00 0.00 H -ATOM 2176 CD1 LEU 136 27.579 30.271 37.766 0.00 0.00 C -ATOM 2177 HD11 LEU 136 28.569 30.728 37.774 0.00 0.00 H -ATOM 2178 HD12 LEU 136 27.640 29.396 37.120 0.00 0.00 H -ATOM 2179 HD13 LEU 136 26.788 30.936 37.418 0.00 0.00 H -ATOM 2180 CD2 LEU 136 25.885 29.276 39.199 0.00 0.00 C -ATOM 2181 HD21 LEU 136 25.579 28.923 40.184 0.00 0.00 H -ATOM 2182 HD22 LEU 136 25.265 30.143 38.970 0.00 0.00 H -ATOM 2183 HD23 LEU 136 25.580 28.545 38.450 0.00 0.00 H -ATOM 2184 C LEU 136 30.134 29.987 40.436 0.00 0.00 C -ATOM 2185 O LEU 136 29.716 30.064 41.609 0.00 0.00 O -ATOM 2186 N ALA 137 30.846 30.947 39.900 0.00 0.00 N -ATOM 2187 H ALA 137 31.091 30.833 38.927 0.00 0.00 H -ATOM 2188 CA ALA 137 31.188 32.309 40.413 0.00 0.00 C -ATOM 2189 HA ALA 137 30.638 32.486 41.337 0.00 0.00 H -ATOM 2190 CB ALA 137 32.649 32.252 40.864 0.00 0.00 C -ATOM 2191 HB1 ALA 137 33.277 31.998 40.010 0.00 0.00 H -ATOM 2192 HB2 ALA 137 33.056 33.133 41.361 0.00 0.00 H -ATOM 2193 HB3 ALA 137 32.699 31.385 41.524 0.00 0.00 H -ATOM 2194 C ALA 137 30.924 33.410 39.350 0.00 0.00 C -ATOM 2195 O ALA 137 30.836 33.079 38.120 0.00 0.00 O -ATOM 2196 N ALA 138 30.916 34.708 39.732 0.00 0.00 N -ATOM 2197 H ALA 138 31.012 34.965 40.703 0.00 0.00 H -ATOM 2198 CA ALA 138 30.404 35.788 38.871 0.00 0.00 C -ATOM 2199 HA ALA 138 29.355 35.610 38.632 0.00 0.00 H -ATOM 2200 CB ALA 138 30.417 37.020 39.630 0.00 0.00 C -ATOM 2201 HB1 ALA 138 29.399 37.391 39.750 0.00 0.00 H -ATOM 2202 HB2 ALA 138 30.925 36.839 40.578 0.00 0.00 H -ATOM 2203 HB3 ALA 138 30.967 37.754 39.041 0.00 0.00 H -ATOM 2204 C ALA 138 31.089 35.804 37.460 0.00 0.00 C -ATOM 2205 O ALA 138 30.553 36.255 36.444 0.00 0.00 O -ATOM 2206 N ARG 139 32.393 35.382 37.368 0.00 0.00 N -ATOM 2207 H ARG 139 32.894 35.091 38.195 0.00 0.00 H -ATOM 2208 CA ARG 139 33.178 35.080 36.137 0.00 0.00 C -ATOM 2209 HA ARG 139 33.340 36.043 35.652 0.00 0.00 H -ATOM 2210 CB ARG 139 34.533 34.598 36.601 0.00 0.00 C -ATOM 2211 HB2 ARG 139 35.215 34.628 35.751 0.00 0.00 H -ATOM 2212 HB3 ARG 139 35.025 35.373 37.189 0.00 0.00 H -ATOM 2213 CG ARG 139 34.612 33.206 37.252 0.00 0.00 C -ATOM 2214 HG2 ARG 139 33.960 33.309 38.119 0.00 0.00 H -ATOM 2215 HG3 ARG 139 34.289 32.461 36.524 0.00 0.00 H -ATOM 2216 CD ARG 139 36.017 32.889 37.681 0.00 0.00 C -ATOM 2217 HD2 ARG 139 36.514 32.682 36.733 0.00 0.00 H -ATOM 2218 HD3 ARG 139 36.629 33.703 38.070 0.00 0.00 H -ATOM 2219 NE ARG 139 35.985 31.839 38.739 0.00 0.00 N -ATOM 2220 HE ARG 139 36.331 32.190 39.621 0.00 0.00 H -ATOM 2221 CZ ARG 139 35.400 30.617 38.615 0.00 0.00 C -ATOM 2222 NH1 ARG 139 35.011 29.877 39.583 0.00 0.00 N -ATOM 2223 HH11 ARG 139 35.243 30.139 40.530 0.00 0.00 H -ATOM 2224 HH12 ARG 139 34.344 29.146 39.382 0.00 0.00 H -ATOM 2225 NH2 ARG 139 35.059 30.119 37.480 0.00 0.00 N -ATOM 2226 HH21 ARG 139 35.362 30.512 36.600 0.00 0.00 H -ATOM 2227 HH22 ARG 139 34.536 29.257 37.435 0.00 0.00 H -ATOM 2228 C ARG 139 32.582 34.249 34.990 0.00 0.00 C -ATOM 2229 O ARG 139 32.800 34.602 33.828 0.00 0.00 O -ATOM 2230 N ASN 140 31.811 33.166 35.317 0.00 0.00 N -ATOM 2231 H ASN 140 31.676 32.935 36.291 0.00 0.00 H -ATOM 2232 CA ASN 140 31.150 32.280 34.338 0.00 0.00 C -ATOM 2233 HA ASN 140 31.853 32.031 33.543 0.00 0.00 H -ATOM 2234 CB ASN 140 30.665 30.990 35.089 0.00 0.00 C -ATOM 2235 HB2 ASN 140 29.981 31.303 35.879 0.00 0.00 H -ATOM 2236 HB3 ASN 140 30.123 30.326 34.416 0.00 0.00 H -ATOM 2237 CG ASN 140 31.813 30.285 35.768 0.00 0.00 C -ATOM 2238 OD1 ASN 140 32.069 30.450 36.914 0.00 0.00 O -ATOM 2239 ND2 ASN 140 32.560 29.473 35.074 0.00 0.00 N -ATOM 2240 HD21 ASN 140 32.402 29.256 34.100 0.00 0.00 H -ATOM 2241 HD22 ASN 140 33.132 28.889 35.666 0.00 0.00 H -ATOM 2242 C ASN 140 29.926 32.951 33.687 0.00 0.00 C -ATOM 2243 O ASN 140 29.375 32.339 32.769 0.00 0.00 O -ATOM 2244 N VAL 141 29.380 33.970 34.317 0.00 0.00 N -ATOM 2245 H VAL 141 29.757 34.252 35.210 0.00 0.00 H -ATOM 2246 CA VAL 141 28.129 34.628 33.998 0.00 0.00 C -ATOM 2247 HA VAL 141 27.574 33.809 33.541 0.00 0.00 H -ATOM 2248 CB VAL 141 27.363 35.252 35.218 0.00 0.00 C -ATOM 2249 HB VAL 141 27.867 36.150 35.575 0.00 0.00 H -ATOM 2250 CG1 VAL 141 25.970 35.577 34.766 0.00 0.00 C -ATOM 2251 HG11 VAL 141 26.004 36.251 33.910 0.00 0.00 H -ATOM 2252 HG12 VAL 141 25.461 34.650 34.503 0.00 0.00 H -ATOM 2253 HG13 VAL 141 25.364 35.971 35.582 0.00 0.00 H -ATOM 2254 CG2 VAL 141 27.219 34.318 36.455 0.00 0.00 C -ATOM 2255 HG21 VAL 141 26.638 33.447 36.153 0.00 0.00 H -ATOM 2256 HG22 VAL 141 28.188 33.924 36.762 0.00 0.00 H -ATOM 2257 HG23 VAL 141 26.673 34.680 37.326 0.00 0.00 H -ATOM 2258 C VAL 141 28.350 35.709 32.895 0.00 0.00 C -ATOM 2259 O VAL 141 29.195 36.611 33.126 0.00 0.00 O -ATOM 2260 N LEU 142 27.706 35.591 31.743 0.00 0.00 N -ATOM 2261 H LEU 142 27.133 34.768 31.616 0.00 0.00 H -ATOM 2262 CA LEU 142 27.916 36.415 30.565 0.00 0.00 C -ATOM 2263 HA LEU 142 28.707 37.152 30.705 0.00 0.00 H -ATOM 2264 CB LEU 142 28.361 35.616 29.253 0.00 0.00 C -ATOM 2265 HB2 LEU 142 27.573 34.929 28.944 0.00 0.00 H -ATOM 2266 HB3 LEU 142 28.713 36.325 28.504 0.00 0.00 H -ATOM 2267 CG LEU 142 29.528 34.650 29.529 0.00 0.00 C -ATOM 2268 HG LEU 142 29.305 34.009 30.381 0.00 0.00 H -ATOM 2269 CD1 LEU 142 29.715 33.789 28.253 0.00 0.00 C -ATOM 2270 HD11 LEU 142 29.907 34.547 27.493 0.00 0.00 H -ATOM 2271 HD12 LEU 142 30.582 33.132 28.315 0.00 0.00 H -ATOM 2272 HD13 LEU 142 28.836 33.192 28.010 0.00 0.00 H -ATOM 2273 CD2 LEU 142 30.744 35.553 29.802 0.00 0.00 C -ATOM 2274 HD21 LEU 142 31.574 34.849 29.866 0.00 0.00 H -ATOM 2275 HD22 LEU 142 30.864 36.196 28.931 0.00 0.00 H -ATOM 2276 HD23 LEU 142 30.798 36.129 30.726 0.00 0.00 H -ATOM 2277 C LEU 142 26.596 37.147 30.218 0.00 0.00 C -ATOM 2278 O LEU 142 25.463 36.613 30.481 0.00 0.00 O -ATOM 2279 N LEU 143 26.657 38.360 29.689 0.00 0.00 N -ATOM 2280 H LEU 143 27.587 38.719 29.529 0.00 0.00 H -ATOM 2281 CA LEU 143 25.489 38.944 29.143 0.00 0.00 C -ATOM 2282 HA LEU 143 24.599 38.408 29.474 0.00 0.00 H -ATOM 2283 CB LEU 143 25.290 40.350 29.657 0.00 0.00 C -ATOM 2284 HB2 LEU 143 26.104 40.975 29.292 0.00 0.00 H -ATOM 2285 HB3 LEU 143 24.392 40.811 29.245 0.00 0.00 H -ATOM 2286 CG LEU 143 25.179 40.620 31.188 0.00 0.00 C -ATOM 2287 HG LEU 143 26.059 40.171 31.649 0.00 0.00 H -ATOM 2288 CD1 LEU 143 25.225 42.047 31.618 0.00 0.00 C -ATOM 2289 HD11 LEU 143 26.280 42.320 31.587 0.00 0.00 H -ATOM 2290 HD12 LEU 143 24.613 42.720 31.019 0.00 0.00 H -ATOM 2291 HD13 LEU 143 24.791 42.217 32.604 0.00 0.00 H -ATOM 2292 CD2 LEU 143 23.848 40.110 31.716 0.00 0.00 C -ATOM 2293 HD21 LEU 143 23.117 40.917 31.657 0.00 0.00 H -ATOM 2294 HD22 LEU 143 23.482 39.187 31.266 0.00 0.00 H -ATOM 2295 HD23 LEU 143 23.970 39.952 32.788 0.00 0.00 H -ATOM 2296 C LEU 143 25.531 38.869 27.606 0.00 0.00 C -ATOM 2297 O LEU 143 26.494 39.272 26.992 0.00 0.00 O -ATOM 2298 N ASP 144 24.432 38.453 26.977 0.00 0.00 N -ATOM 2299 H ASP 144 23.626 38.296 27.565 0.00 0.00 H -ATOM 2300 CA ASP 144 24.235 38.733 25.533 0.00 0.00 C -ATOM 2301 HA ASP 144 25.071 38.387 24.925 0.00 0.00 H -ATOM 2302 CB ASP 144 23.020 37.838 25.114 0.00 0.00 C -ATOM 2303 HB2 ASP 144 23.097 36.760 25.252 0.00 0.00 H -ATOM 2304 HB3 ASP 144 22.230 38.209 25.767 0.00 0.00 H -ATOM 2305 CG ASP 144 22.775 38.103 23.609 0.00 0.00 C -ATOM 2306 OD1 ASP 144 21.751 38.722 23.190 0.00 0.00 O -ATOM 2307 OD2 ASP 144 23.725 37.764 22.841 0.00 0.00 O -ATOM 2308 C ASP 144 23.919 40.187 25.245 0.00 0.00 C -ATOM 2309 O ASP 144 24.444 40.769 24.347 0.00 0.00 O -ATOM 2310 N ASN 145 22.976 40.720 25.965 0.00 0.00 N -ATOM 2311 H ASN 145 22.584 40.255 26.771 0.00 0.00 H -ATOM 2312 CA ASN 145 22.554 42.126 25.841 0.00 0.00 C -ATOM 2313 HA ASN 145 23.332 42.844 25.583 0.00 0.00 H -ATOM 2314 CB ASN 145 21.431 42.201 24.840 0.00 0.00 C -ATOM 2315 HB2 ASN 145 21.160 43.240 24.657 0.00 0.00 H -ATOM 2316 HB3 ASN 145 21.729 41.759 23.890 0.00 0.00 H -ATOM 2317 CG ASN 145 20.195 41.395 25.246 0.00 0.00 C -ATOM 2318 OD1 ASN 145 19.378 41.812 26.058 0.00 0.00 O -ATOM 2319 ND2 ASN 145 20.042 40.146 24.774 0.00 0.00 N -ATOM 2320 HD21 ASN 145 20.737 39.643 24.242 0.00 0.00 H -ATOM 2321 HD22 ASN 145 19.371 39.539 25.223 0.00 0.00 H -ATOM 2322 C ASN 145 22.033 42.539 27.243 0.00 0.00 C -ATOM 2323 O ASN 145 22.239 41.868 28.206 0.00 0.00 O -ATOM 2324 N ASP 146 21.767 43.827 27.411 0.00 0.00 N -ATOM 2325 H ASP 146 21.544 44.387 26.600 0.00 0.00 H -ATOM 2326 CA ASP 146 21.494 44.442 28.750 0.00 0.00 C -ATOM 2327 HA ASP 146 22.341 44.337 29.427 0.00 0.00 H -ATOM 2328 CB ASP 146 21.103 45.947 28.652 0.00 0.00 C -ATOM 2329 HB2 ASP 146 20.969 46.384 29.641 0.00 0.00 H -ATOM 2330 HB3 ASP 146 21.934 46.524 28.245 0.00 0.00 H -ATOM 2331 CG ASP 146 19.835 46.342 27.854 0.00 0.00 C -ATOM 2332 OD1 ASP 146 19.731 45.926 26.737 0.00 0.00 O -ATOM 2333 OD2 ASP 146 18.986 46.959 28.454 0.00 0.00 O -ATOM 2334 C ASP 146 20.340 43.735 29.558 0.00 0.00 C -ATOM 2335 O ASP 146 20.242 43.968 30.738 0.00 0.00 O -ATOM 2336 N ARG 147 19.581 42.755 28.969 0.00 0.00 N -ATOM 2337 H ARG 147 19.558 42.702 27.961 0.00 0.00 H -ATOM 2338 CA ARG 147 18.447 42.106 29.682 0.00 0.00 C -ATOM 2339 HA ARG 147 18.527 42.221 30.763 0.00 0.00 H -ATOM 2340 CB ARG 147 17.145 42.762 29.279 0.00 0.00 C -ATOM 2341 HB2 ARG 147 16.954 42.804 28.206 0.00 0.00 H -ATOM 2342 HB3 ARG 147 16.319 42.169 29.672 0.00 0.00 H -ATOM 2343 CG ARG 147 17.105 44.173 29.860 0.00 0.00 C -ATOM 2344 HG2 ARG 147 17.351 44.110 30.920 0.00 0.00 H -ATOM 2345 HG3 ARG 147 17.795 44.831 29.331 0.00 0.00 H -ATOM 2346 CD ARG 147 15.642 44.745 29.696 0.00 0.00 C -ATOM 2347 HD2 ARG 147 15.532 45.764 30.066 0.00 0.00 H -ATOM 2348 HD3 ARG 147 15.490 44.817 28.619 0.00 0.00 H -ATOM 2349 NE ARG 147 14.580 43.895 30.394 0.00 0.00 N -ATOM 2350 HE ARG 147 14.282 43.097 29.850 0.00 0.00 H -ATOM 2351 CZ ARG 147 14.051 43.971 31.592 0.00 0.00 C -ATOM 2352 NH1 ARG 147 14.396 44.756 32.610 0.00 0.00 N -ATOM 2353 HH11 ARG 147 15.141 45.398 32.379 0.00 0.00 H -ATOM 2354 HH12 ARG 147 13.937 44.603 33.496 0.00 0.00 H -ATOM 2355 NH2 ARG 147 13.113 43.129 31.909 0.00 0.00 N -ATOM 2356 HH21 ARG 147 12.872 42.368 31.290 0.00 0.00 H -ATOM 2357 HH22 ARG 147 12.413 43.312 32.614 0.00 0.00 H -ATOM 2358 C ARG 147 18.384 40.583 29.439 0.00 0.00 C -ATOM 2359 O ARG 147 17.319 39.917 29.632 0.00 0.00 O -ATOM 2360 N LEU 148 19.487 39.930 28.999 0.00 0.00 N -ATOM 2361 H LEU 148 20.252 40.470 28.619 0.00 0.00 H -ATOM 2362 CA LEU 148 19.699 38.492 28.933 0.00 0.00 C -ATOM 2363 HA LEU 148 19.054 37.982 29.648 0.00 0.00 H -ATOM 2364 CB LEU 148 19.299 38.060 27.484 0.00 0.00 C -ATOM 2365 HB2 LEU 148 18.303 38.484 27.357 0.00 0.00 H -ATOM 2366 HB3 LEU 148 19.921 38.522 26.718 0.00 0.00 H -ATOM 2367 CG LEU 148 19.167 36.548 27.290 0.00 0.00 C -ATOM 2368 HG LEU 148 19.108 36.070 28.268 0.00 0.00 H -ATOM 2369 CD1 LEU 148 17.890 36.188 26.538 0.00 0.00 C -ATOM 2370 HD11 LEU 148 17.881 36.644 25.548 0.00 0.00 H -ATOM 2371 HD12 LEU 148 17.715 35.114 26.467 0.00 0.00 H -ATOM 2372 HD13 LEU 148 17.084 36.650 27.108 0.00 0.00 H -ATOM 2373 CD2 LEU 148 20.297 36.023 26.461 0.00 0.00 C -ATOM 2374 HD21 LEU 148 21.194 35.945 27.075 0.00 0.00 H -ATOM 2375 HD22 LEU 148 20.136 35.028 26.048 0.00 0.00 H -ATOM 2376 HD23 LEU 148 20.502 36.682 25.617 0.00 0.00 H -ATOM 2377 C LEU 148 21.052 37.882 29.287 0.00 0.00 C -ATOM 2378 O LEU 148 22.040 38.034 28.523 0.00 0.00 O -ATOM 2379 N VAL 149 21.062 37.065 30.363 0.00 0.00 N -ATOM 2380 H VAL 149 20.228 36.996 30.929 0.00 0.00 H -ATOM 2381 CA VAL 149 22.173 36.125 30.722 0.00 0.00 C -ATOM 2382 HA VAL 149 23.095 36.685 30.567 0.00 0.00 H -ATOM 2383 CB VAL 149 22.006 35.666 32.262 0.00 0.00 C -ATOM 2384 HB VAL 149 20.929 35.578 32.402 0.00 0.00 H -ATOM 2385 CG1 VAL 149 22.654 34.354 32.618 0.00 0.00 C -ATOM 2386 HG11 VAL 149 23.690 34.354 32.280 0.00 0.00 H -ATOM 2387 HG12 VAL 149 22.361 34.148 33.647 0.00 0.00 H -ATOM 2388 HG13 VAL 149 22.206 33.562 32.018 0.00 0.00 H -ATOM 2389 CG2 VAL 149 22.606 36.722 33.283 0.00 0.00 C -ATOM 2390 HG21 VAL 149 23.691 36.612 33.257 0.00 0.00 H -ATOM 2391 HG22 VAL 149 22.390 37.749 32.990 0.00 0.00 H -ATOM 2392 HG23 VAL 149 22.328 36.476 34.308 0.00 0.00 H -ATOM 2393 C VAL 149 22.372 34.892 29.796 0.00 0.00 C -ATOM 2394 O VAL 149 21.410 34.259 29.425 0.00 0.00 O -ATOM 2395 N LYS 150 23.666 34.531 29.626 0.00 0.00 N -ATOM 2396 H LYS 150 24.369 35.104 30.069 0.00 0.00 H -ATOM 2397 CA LYS 150 24.117 33.200 29.174 0.00 0.00 C -ATOM 2398 HA LYS 150 23.319 32.470 29.314 0.00 0.00 H -ATOM 2399 CB LYS 150 24.474 33.040 27.687 0.00 0.00 C -ATOM 2400 HB2 LYS 150 25.302 33.696 27.418 0.00 0.00 H -ATOM 2401 HB3 LYS 150 24.816 32.006 27.640 0.00 0.00 H -ATOM 2402 CG LYS 150 23.269 33.071 26.765 0.00 0.00 C -ATOM 2403 HG2 LYS 150 22.748 32.113 26.744 0.00 0.00 H -ATOM 2404 HG3 LYS 150 22.539 33.830 27.044 0.00 0.00 H -ATOM 2405 CD LYS 150 23.688 33.380 25.268 0.00 0.00 C -ATOM 2406 HD2 LYS 150 24.380 34.222 25.263 0.00 0.00 H -ATOM 2407 HD3 LYS 150 24.267 32.530 24.907 0.00 0.00 H -ATOM 2408 CE LYS 150 22.351 33.622 24.417 0.00 0.00 C -ATOM 2409 HE2 LYS 150 21.740 32.719 24.399 0.00 0.00 H -ATOM 2410 HE3 LYS 150 21.847 34.520 24.776 0.00 0.00 H -ATOM 2411 NZ LYS 150 22.764 33.882 23.003 0.00 0.00 N -ATOM 2412 HZ1 LYS 150 23.394 33.134 22.752 0.00 0.00 H -ATOM 2413 HZ2 LYS 150 21.968 33.742 22.397 0.00 0.00 H -ATOM 2414 HZ3 LYS 150 23.135 34.792 22.770 0.00 0.00 H -ATOM 2415 C LYS 150 25.226 32.682 30.149 0.00 0.00 C -ATOM 2416 O LYS 150 26.134 33.437 30.456 0.00 0.00 O -ATOM 2417 N ILE 151 25.167 31.434 30.486 0.00 0.00 N -ATOM 2418 H ILE 151 24.298 30.927 30.399 0.00 0.00 H -ATOM 2419 CA ILE 151 26.239 30.757 31.308 0.00 0.00 C -ATOM 2420 HA ILE 151 26.705 31.489 31.968 0.00 0.00 H -ATOM 2421 CB ILE 151 25.558 29.762 32.300 0.00 0.00 C -ATOM 2422 HB ILE 151 25.136 29.088 31.554 0.00 0.00 H -ATOM 2423 CG2 ILE 151 26.488 28.968 33.214 0.00 0.00 C -ATOM 2424 HG21 ILE 151 26.048 28.131 33.757 0.00 0.00 H -ATOM 2425 HG22 ILE 151 27.307 28.490 32.676 0.00 0.00 H -ATOM 2426 HG23 ILE 151 26.880 29.552 34.046 0.00 0.00 H -ATOM 2427 CG1 ILE 151 24.368 30.313 33.068 0.00 0.00 C -ATOM 2428 HG12 ILE 151 24.806 30.858 33.904 0.00 0.00 H -ATOM 2429 HG13 ILE 151 23.874 31.167 32.606 0.00 0.00 H -ATOM 2430 CD1 ILE 151 23.341 29.228 33.353 0.00 0.00 C -ATOM 2431 HD11 ILE 151 23.768 28.567 34.107 0.00 0.00 H -ATOM 2432 HD12 ILE 151 22.466 29.651 33.848 0.00 0.00 H -ATOM 2433 HD13 ILE 151 22.935 28.804 32.435 0.00 0.00 H -ATOM 2434 C ILE 151 27.237 30.121 30.298 0.00 0.00 C -ATOM 2435 O ILE 151 26.937 29.612 29.220 0.00 0.00 O -ATOM 2436 N GLY 152 28.575 30.098 30.724 0.00 0.00 N -ATOM 2437 H GLY 152 28.825 30.536 31.599 0.00 0.00 H -ATOM 2438 CA GLY 152 29.720 29.559 29.938 0.00 0.00 C -ATOM 2439 HA2 GLY 152 29.405 28.733 29.301 0.00 0.00 H -ATOM 2440 HA3 GLY 152 30.185 30.312 29.302 0.00 0.00 H -ATOM 2441 C GLY 152 30.819 28.887 30.802 0.00 0.00 C -ATOM 2442 O GLY 152 30.657 28.748 32.029 0.00 0.00 O -ATOM 2443 N ASP 153 31.902 28.546 30.128 0.00 0.00 N -ATOM 2444 H ASP 153 31.867 28.589 29.120 0.00 0.00 H -ATOM 2445 CA ASP 153 33.097 27.995 30.827 0.00 0.00 C -ATOM 2446 HA ASP 153 33.791 27.612 30.078 0.00 0.00 H -ATOM 2447 CB ASP 153 34.001 29.093 31.461 0.00 0.00 C -ATOM 2448 HB2 ASP 153 34.268 29.807 30.682 0.00 0.00 H -ATOM 2449 HB3 ASP 153 33.373 29.563 32.217 0.00 0.00 H -ATOM 2450 CG ASP 153 35.335 28.564 31.961 0.00 0.00 C -ATOM 2451 OD1 ASP 153 35.892 29.102 32.984 0.00 0.00 O -ATOM 2452 OD2 ASP 153 36.036 27.806 31.234 0.00 0.00 O -ATOM 2453 C ASP 153 32.847 26.789 31.696 0.00 0.00 C -ATOM 2454 O ASP 153 33.115 26.810 32.891 0.00 0.00 O -ATOM 2455 N PHE 154 32.427 25.701 31.114 0.00 0.00 N -ATOM 2456 H PHE 154 32.396 25.810 30.111 0.00 0.00 H -ATOM 2457 CA PHE 154 31.902 24.428 31.587 0.00 0.00 C -ATOM 2458 HA PHE 154 31.360 24.798 32.457 0.00 0.00 H -ATOM 2459 CB PHE 154 30.909 23.980 30.563 0.00 0.00 C -ATOM 2460 HB2 PHE 154 31.358 23.984 29.570 0.00 0.00 H -ATOM 2461 HB3 PHE 154 30.628 22.963 30.839 0.00 0.00 H -ATOM 2462 CG PHE 154 29.618 24.672 30.618 0.00 0.00 C -ATOM 2463 CD1 PHE 154 28.850 24.421 31.705 0.00 0.00 C -ATOM 2464 HD1 PHE 154 29.261 23.779 32.470 0.00 0.00 H -ATOM 2465 CE1 PHE 154 27.626 25.118 31.834 0.00 0.00 C -ATOM 2466 HE1 PHE 154 26.993 24.892 32.680 0.00 0.00 H -ATOM 2467 CZ PHE 154 27.253 26.053 30.807 0.00 0.00 C -ATOM 2468 HZ PHE 154 26.352 26.634 30.933 0.00 0.00 H -ATOM 2469 CE2 PHE 154 28.084 26.324 29.693 0.00 0.00 C -ATOM 2470 HE2 PHE 154 27.881 27.029 28.901 0.00 0.00 H -ATOM 2471 CD2 PHE 154 29.283 25.566 29.598 0.00 0.00 C -ATOM 2472 HD2 PHE 154 29.878 25.672 28.703 0.00 0.00 H -ATOM 2473 C PHE 154 33.041 23.388 32.004 0.00 0.00 C -ATOM 2474 O PHE 154 32.686 22.259 32.298 0.00 0.00 O -ATOM 2475 N GLY 155 34.347 23.671 31.932 0.00 0.00 N -ATOM 2476 H GLY 155 34.680 24.600 31.718 0.00 0.00 H -ATOM 2477 CA GLY 155 35.345 22.606 32.011 0.00 0.00 C -ATOM 2478 HA2 GLY 155 35.033 21.965 31.186 0.00 0.00 H -ATOM 2479 HA3 GLY 155 36.352 22.978 31.823 0.00 0.00 H -ATOM 2480 C GLY 155 35.379 21.788 33.322 0.00 0.00 C -ATOM 2481 O GLY 155 35.759 20.614 33.297 0.00 0.00 O -ATOM 2482 N LEU 156 34.849 22.294 34.440 0.00 0.00 N -ATOM 2483 H LEU 156 34.367 23.180 34.497 0.00 0.00 H -ATOM 2484 CA LEU 156 34.556 21.412 35.568 0.00 0.00 C -ATOM 2485 HA LEU 156 35.386 20.704 35.567 0.00 0.00 H -ATOM 2486 CB LEU 156 34.706 22.248 36.825 0.00 0.00 C -ATOM 2487 HB2 LEU 156 33.803 22.851 36.918 0.00 0.00 H -ATOM 2488 HB3 LEU 156 34.851 21.539 37.640 0.00 0.00 H -ATOM 2489 CG LEU 156 35.856 23.289 37.165 0.00 0.00 C -ATOM 2490 HG LEU 156 35.753 24.235 36.633 0.00 0.00 H -ATOM 2491 CD1 LEU 156 35.765 23.562 38.683 0.00 0.00 C -ATOM 2492 HD11 LEU 156 34.882 24.142 38.950 0.00 0.00 H -ATOM 2493 HD12 LEU 156 35.783 22.627 39.243 0.00 0.00 H -ATOM 2494 HD13 LEU 156 36.618 24.169 38.988 0.00 0.00 H -ATOM 2495 CD2 LEU 156 37.272 22.712 36.936 0.00 0.00 C -ATOM 2496 HD21 LEU 156 37.441 22.338 35.926 0.00 0.00 H -ATOM 2497 HD22 LEU 156 38.052 23.472 36.987 0.00 0.00 H -ATOM 2498 HD23 LEU 156 37.520 21.817 37.505 0.00 0.00 H -ATOM 2499 C LEU 156 33.272 20.629 35.664 0.00 0.00 C -ATOM 2500 O LEU 156 33.105 19.835 36.606 0.00 0.00 O -ATOM 2501 N ALA 157 32.380 20.814 34.669 0.00 0.00 N -ATOM 2502 H ALA 157 32.688 21.443 33.941 0.00 0.00 H -ATOM 2503 CA ALA 157 31.060 20.176 34.727 0.00 0.00 C -ATOM 2504 HA ALA 157 30.635 20.402 35.704 0.00 0.00 H -ATOM 2505 CB ALA 157 30.073 20.784 33.661 0.00 0.00 C -ATOM 2506 HB1 ALA 157 29.109 20.276 33.662 0.00 0.00 H -ATOM 2507 HB2 ALA 157 29.995 21.861 33.804 0.00 0.00 H -ATOM 2508 HB3 ALA 157 30.447 20.624 32.650 0.00 0.00 H -ATOM 2509 C ALA 157 31.155 18.632 34.588 0.00 0.00 C -ATOM 2510 O ALA 157 32.119 18.160 33.911 0.00 0.00 O -ATOM 2511 N LYS 158 30.280 17.956 35.301 0.00 0.00 N -ATOM 2512 H LYS 158 29.626 18.518 35.827 0.00 0.00 H -ATOM 2513 CA LYS 158 30.169 16.493 35.410 0.00 0.00 C -ATOM 2514 HA LYS 158 30.591 15.970 34.552 0.00 0.00 H -ATOM 2515 CB LYS 158 30.992 16.082 36.668 0.00 0.00 C -ATOM 2516 HB2 LYS 158 30.625 16.605 37.551 0.00 0.00 H -ATOM 2517 HB3 LYS 158 30.906 15.007 36.828 0.00 0.00 H -ATOM 2518 CG LYS 158 32.489 16.386 36.608 0.00 0.00 C -ATOM 2519 HG2 LYS 158 32.638 17.387 36.205 0.00 0.00 H -ATOM 2520 HG3 LYS 158 32.794 16.529 37.644 0.00 0.00 H -ATOM 2521 CD LYS 158 33.313 15.263 35.946 0.00 0.00 C -ATOM 2522 HD2 LYS 158 33.262 14.381 36.586 0.00 0.00 H -ATOM 2523 HD3 LYS 158 32.930 14.917 34.986 0.00 0.00 H -ATOM 2524 CE LYS 158 34.757 15.638 35.523 0.00 0.00 C -ATOM 2525 HE2 LYS 158 34.755 16.598 35.007 0.00 0.00 H -ATOM 2526 HE3 LYS 158 35.411 15.787 36.382 0.00 0.00 H -ATOM 2527 NZ LYS 158 35.397 14.523 34.806 0.00 0.00 N -ATOM 2528 HZ1 LYS 158 36.083 14.929 34.185 0.00 0.00 H -ATOM 2529 HZ2 LYS 158 35.859 13.888 35.440 0.00 0.00 H -ATOM 2530 HZ3 LYS 158 34.845 14.123 34.060 0.00 0.00 H -ATOM 2531 C LYS 158 28.692 16.031 35.582 0.00 0.00 C -ATOM 2532 O LYS 158 27.845 16.629 36.227 0.00 0.00 O -ATOM 2533 N ALA 159 28.497 14.863 35.105 0.00 0.00 N -ATOM 2534 H ALA 159 29.201 14.404 34.546 0.00 0.00 H -ATOM 2535 CA ALA 159 27.291 14.076 35.384 0.00 0.00 C -ATOM 2536 HA ALA 159 26.384 14.670 35.277 0.00 0.00 H -ATOM 2537 CB ALA 159 27.215 13.100 34.165 0.00 0.00 C -ATOM 2538 HB1 ALA 159 28.090 12.601 33.748 0.00 0.00 H -ATOM 2539 HB2 ALA 159 26.394 12.426 34.411 0.00 0.00 H -ATOM 2540 HB3 ALA 159 26.899 13.726 33.330 0.00 0.00 H -ATOM 2541 C ALA 159 27.135 13.374 36.726 0.00 0.00 C -ATOM 2542 O ALA 159 28.052 12.763 37.194 0.00 0.00 O -ATOM 2543 N VAL 160 25.989 13.563 37.378 0.00 0.00 N -ATOM 2544 H VAL 160 25.251 14.149 37.015 0.00 0.00 H -ATOM 2545 CA VAL 160 25.684 12.771 38.584 0.00 0.00 C -ATOM 2546 HA VAL 160 26.473 12.844 39.333 0.00 0.00 H -ATOM 2547 CB VAL 160 24.313 13.276 39.211 0.00 0.00 C -ATOM 2548 HB VAL 160 23.423 13.225 38.584 0.00 0.00 H -ATOM 2549 CG1 VAL 160 24.067 12.412 40.502 0.00 0.00 C -ATOM 2550 HG11 VAL 160 24.107 11.361 40.216 0.00 0.00 H -ATOM 2551 HG12 VAL 160 24.784 12.642 41.290 0.00 0.00 H -ATOM 2552 HG13 VAL 160 23.070 12.637 40.880 0.00 0.00 H -ATOM 2553 CG2 VAL 160 24.509 14.701 39.701 0.00 0.00 C -ATOM 2554 HG21 VAL 160 25.228 14.732 40.519 0.00 0.00 H -ATOM 2555 HG22 VAL 160 24.878 15.404 38.955 0.00 0.00 H -ATOM 2556 HG23 VAL 160 23.605 15.170 40.092 0.00 0.00 H -ATOM 2557 C VAL 160 25.595 11.239 38.194 0.00 0.00 C -ATOM 2558 O VAL 160 25.106 11.003 37.099 0.00 0.00 O -ATOM 2559 N PRO 161 26.068 10.245 38.944 0.00 0.00 N -ATOM 2560 CD PRO 161 26.895 10.527 40.064 0.00 0.00 C -ATOM 2561 HD2 PRO 161 26.370 10.708 41.002 0.00 0.00 H -ATOM 2562 HD3 PRO 161 27.699 11.206 39.780 0.00 0.00 H -ATOM 2563 CG PRO 161 27.590 9.152 40.365 0.00 0.00 C -ATOM 2564 HG2 PRO 161 27.826 9.053 41.425 0.00 0.00 H -ATOM 2565 HG3 PRO 161 28.514 8.973 39.815 0.00 0.00 H -ATOM 2566 CB PRO 161 26.604 8.127 39.778 0.00 0.00 C -ATOM 2567 HB2 PRO 161 25.818 7.884 40.493 0.00 0.00 H -ATOM 2568 HB3 PRO 161 27.137 7.236 39.447 0.00 0.00 H -ATOM 2569 CA PRO 161 25.977 8.818 38.569 0.00 0.00 C -ATOM 2570 HA PRO 161 26.570 8.524 37.703 0.00 0.00 H -ATOM 2571 C PRO 161 24.520 8.317 38.449 0.00 0.00 C -ATOM 2572 O PRO 161 23.611 9.082 38.864 0.00 0.00 O -ATOM 2573 N GLU 162 24.349 7.147 37.873 0.00 0.00 N -ATOM 2574 H GLU 162 25.238 6.700 37.699 0.00 0.00 H -ATOM 2575 CA GLU 162 23.028 6.511 37.628 0.00 0.00 C -ATOM 2576 HA GLU 162 22.283 7.079 37.072 0.00 0.00 H -ATOM 2577 CB GLU 162 23.271 5.282 36.705 0.00 0.00 C -ATOM 2578 HB2 GLU 162 22.309 4.933 36.330 0.00 0.00 H -ATOM 2579 HB3 GLU 162 23.798 5.615 35.811 0.00 0.00 H -ATOM 2580 CG GLU 162 23.943 4.047 37.302 0.00 0.00 C -ATOM 2581 HG2 GLU 162 23.326 3.744 38.148 0.00 0.00 H -ATOM 2582 HG3 GLU 162 23.979 3.308 36.501 0.00 0.00 H -ATOM 2583 CD GLU 162 25.373 4.324 37.716 0.00 0.00 C -ATOM 2584 OE1 GLU 162 25.749 3.895 38.839 0.00 0.00 O -ATOM 2585 OE2 GLU 162 26.197 4.977 37.002 0.00 0.00 O -ATOM 2586 C GLU 162 22.357 6.037 38.902 0.00 0.00 C -ATOM 2587 O GLU 162 21.154 5.759 38.952 0.00 0.00 O -ATOM 2588 N GLY 163 23.121 5.804 39.971 0.00 0.00 N -ATOM 2589 H GLY 163 24.127 5.882 39.919 0.00 0.00 H -ATOM 2590 CA GLY 163 22.617 5.280 41.255 0.00 0.00 C -ATOM 2591 HA2 GLY 163 21.558 5.025 41.275 0.00 0.00 H -ATOM 2592 HA3 GLY 163 23.126 4.332 41.430 0.00 0.00 H -ATOM 2593 C GLY 163 22.948 6.101 42.515 0.00 0.00 C -ATOM 2594 O GLY 163 22.131 6.202 43.380 0.00 0.00 O -ATOM 2595 N HID 164 24.156 6.612 42.689 0.00 0.00 N -ATOM 2596 H HID 164 24.813 6.544 41.925 0.00 0.00 H -ATOM 2597 CA HID 164 24.485 7.581 43.745 0.00 0.00 C -ATOM 2598 HA HID 164 24.054 7.078 44.611 0.00 0.00 H -ATOM 2599 CB HID 164 26.025 7.785 43.921 0.00 0.00 C -ATOM 2600 HB2 HID 164 26.423 8.082 42.951 0.00 0.00 H -ATOM 2601 HB3 HID 164 26.216 8.546 44.677 0.00 0.00 H -ATOM 2602 CG HID 164 26.766 6.590 44.545 0.00 0.00 C -ATOM 2603 ND1 HID 164 26.731 5.284 44.073 0.00 0.00 N -ATOM 2604 HD1 HID 164 26.643 5.051 43.094 0.00 0.00 H -ATOM 2605 CE1 HID 164 27.215 4.494 45.082 0.00 0.00 C -ATOM 2606 HE1 HID 164 27.299 3.417 45.117 0.00 0.00 H -ATOM 2607 NE2 HID 164 27.439 5.207 46.210 0.00 0.00 N -ATOM 2608 CD2 HID 164 27.118 6.478 45.861 0.00 0.00 C -ATOM 2609 HD2 HID 164 27.098 7.297 46.564 0.00 0.00 H -ATOM 2610 C HID 164 23.856 9.010 43.560 0.00 0.00 C -ATOM 2611 O HID 164 23.979 9.580 42.492 0.00 0.00 O -ATOM 2612 N GLU 165 23.218 9.542 44.621 0.00 0.00 N -ATOM 2613 H GLU 165 23.415 8.957 45.421 0.00 0.00 H -ATOM 2614 CA GLU 165 22.505 10.858 44.742 0.00 0.00 C -ATOM 2615 HA GLU 165 21.681 10.710 44.044 0.00 0.00 H -ATOM 2616 CB GLU 165 21.858 10.980 46.093 0.00 0.00 C -ATOM 2617 HB2 GLU 165 22.662 10.857 46.819 0.00 0.00 H -ATOM 2618 HB3 GLU 165 21.416 11.972 46.192 0.00 0.00 H -ATOM 2619 CG GLU 165 20.832 9.911 46.485 0.00 0.00 C -ATOM 2620 HG2 GLU 165 21.390 8.979 46.389 0.00 0.00 H -ATOM 2621 HG3 GLU 165 20.615 10.075 47.541 0.00 0.00 H -ATOM 2622 CD GLU 165 19.642 9.784 45.541 0.00 0.00 C -ATOM 2623 OE1 GLU 165 18.918 8.835 45.691 0.00 0.00 O -ATOM 2624 OE2 GLU 165 19.497 10.616 44.610 0.00 0.00 O -ATOM 2625 C GLU 165 23.460 12.002 44.441 0.00 0.00 C -ATOM 2626 O GLU 165 22.969 13.136 44.512 0.00 0.00 O -ATOM 2627 N TYR 166 24.771 11.848 44.198 0.00 0.00 N -ATOM 2628 H TYR 166 25.094 10.901 44.062 0.00 0.00 H -ATOM 2629 CA TYR 166 25.820 12.872 44.060 0.00 0.00 C -ATOM 2630 HA TYR 166 25.350 13.672 43.489 0.00 0.00 H -ATOM 2631 CB TYR 166 26.267 13.341 45.465 0.00 0.00 C -ATOM 2632 HB2 TYR 166 27.093 14.030 45.284 0.00 0.00 H -ATOM 2633 HB3 TYR 166 25.390 13.886 45.815 0.00 0.00 H -ATOM 2634 CG TYR 166 26.698 12.276 46.453 0.00 0.00 C -ATOM 2635 CD1 TYR 166 25.783 11.603 47.252 0.00 0.00 C -ATOM 2636 HD1 TYR 166 24.790 12.027 47.235 0.00 0.00 H -ATOM 2637 CE1 TYR 166 26.192 10.523 48.068 0.00 0.00 C -ATOM 2638 HE1 TYR 166 25.514 10.067 48.775 0.00 0.00 H -ATOM 2639 CZ TYR 166 27.579 10.070 48.101 0.00 0.00 C -ATOM 2640 OH TYR 166 27.911 9.129 48.964 0.00 0.00 O -ATOM 2641 HH TYR 166 27.192 8.569 49.266 0.00 0.00 H -ATOM 2642 CE2 TYR 166 28.504 10.779 47.314 0.00 0.00 C -ATOM 2643 HE2 TYR 166 29.540 10.493 47.421 0.00 0.00 H -ATOM 2644 CD2 TYR 166 28.081 11.931 46.597 0.00 0.00 C -ATOM 2645 HD2 TYR 166 28.806 12.446 45.984 0.00 0.00 H -ATOM 2646 C TYR 166 27.034 12.544 43.143 0.00 0.00 C -ATOM 2647 O TYR 166 27.558 11.394 43.114 0.00 0.00 O -ATOM 2648 N TYR 167 27.704 13.551 42.524 0.00 0.00 N -ATOM 2649 H TYR 167 27.368 14.503 42.486 0.00 0.00 H -ATOM 2650 CA TYR 167 29.082 13.388 42.013 0.00 0.00 C -ATOM 2651 HA TYR 167 29.038 12.489 41.398 0.00 0.00 H -ATOM 2652 CB TYR 167 29.337 14.516 41.012 0.00 0.00 C -ATOM 2653 HB2 TYR 167 28.646 14.412 40.176 0.00 0.00 H -ATOM 2654 HB3 TYR 167 29.062 15.479 41.442 0.00 0.00 H -ATOM 2655 CG TYR 167 30.769 14.662 40.389 0.00 0.00 C -ATOM 2656 CD1 TYR 167 31.374 13.617 39.639 0.00 0.00 C -ATOM 2657 HD1 TYR 167 30.797 12.705 39.592 0.00 0.00 H -ATOM 2658 CE1 TYR 167 32.621 13.755 39.035 0.00 0.00 C -ATOM 2659 HE1 TYR 167 33.064 12.916 38.520 0.00 0.00 H -ATOM 2660 CZ TYR 167 33.399 14.841 39.447 0.00 0.00 C -ATOM 2661 OH TYR 167 34.705 14.944 39.014 0.00 0.00 O -ATOM 2662 HH TYR 167 34.959 14.207 38.455 0.00 0.00 H -ATOM 2663 CE2 TYR 167 32.855 15.846 40.261 0.00 0.00 C -ATOM 2664 HE2 TYR 167 33.531 16.607 40.623 0.00 0.00 H -ATOM 2665 CD2 TYR 167 31.572 15.772 40.763 0.00 0.00 C -ATOM 2666 HD2 TYR 167 31.127 16.648 41.212 0.00 0.00 H -ATOM 2667 C TYR 167 30.163 13.329 43.081 0.00 0.00 C -ATOM 2668 O TYR 167 30.084 14.064 44.071 0.00 0.00 O -ATOM 2669 N ARG 168 31.200 12.491 42.900 0.00 0.00 N -ATOM 2670 H ARG 168 31.197 11.909 42.075 0.00 0.00 H -ATOM 2671 CA ARG 168 32.383 12.552 43.758 0.00 0.00 C -ATOM 2672 HA ARG 168 32.205 13.079 44.696 0.00 0.00 H -ATOM 2673 CB ARG 168 32.968 11.136 44.073 0.00 0.00 C -ATOM 2674 HB2 ARG 168 32.235 10.525 44.598 0.00 0.00 H -ATOM 2675 HB3 ARG 168 32.959 10.721 43.065 0.00 0.00 H -ATOM 2676 CG ARG 168 34.313 11.022 44.872 0.00 0.00 C -ATOM 2677 HG2 ARG 168 34.608 9.976 44.955 0.00 0.00 H -ATOM 2678 HG3 ARG 168 35.169 11.438 44.341 0.00 0.00 H -ATOM 2679 CD ARG 168 34.449 11.822 46.172 0.00 0.00 C -ATOM 2680 HD2 ARG 168 34.272 12.866 45.913 0.00 0.00 H -ATOM 2681 HD3 ARG 168 33.679 11.530 46.887 0.00 0.00 H -ATOM 2682 NE ARG 168 35.793 11.586 46.767 0.00 0.00 N -ATOM 2683 HE ARG 168 36.443 12.359 46.772 0.00 0.00 H -ATOM 2684 CZ ARG 168 36.261 10.511 47.339 0.00 0.00 C -ATOM 2685 NH1 ARG 168 35.555 9.475 47.510 0.00 0.00 N -ATOM 2686 HH11 ARG 168 34.649 9.382 47.073 0.00 0.00 H -ATOM 2687 HH12 ARG 168 36.042 8.658 47.849 0.00 0.00 H -ATOM 2688 NH2 ARG 168 37.387 10.614 47.860 0.00 0.00 N -ATOM 2689 HH21 ARG 168 37.934 11.426 47.614 0.00 0.00 H -ATOM 2690 HH22 ARG 168 37.763 9.859 48.416 0.00 0.00 H -ATOM 2691 C ARG 168 33.407 13.446 43.049 0.00 0.00 C -ATOM 2692 O ARG 168 34.064 13.125 42.048 0.00 0.00 O -ATOM 2693 N VAL 169 33.607 14.634 43.642 0.00 0.00 N -ATOM 2694 H VAL 169 33.104 14.729 44.513 0.00 0.00 H -ATOM 2695 CA VAL 169 34.684 15.618 43.299 0.00 0.00 C -ATOM 2696 HA VAL 169 35.043 15.582 42.271 0.00 0.00 H -ATOM 2697 CB VAL 169 34.153 17.083 43.633 0.00 0.00 C -ATOM 2698 HB VAL 169 33.306 17.216 42.960 0.00 0.00 H -ATOM 2699 CG1 VAL 169 33.500 17.268 45.125 0.00 0.00 C -ATOM 2700 HG11 VAL 169 34.317 17.126 45.832 0.00 0.00 H -ATOM 2701 HG12 VAL 169 33.234 18.317 45.254 0.00 0.00 H -ATOM 2702 HG13 VAL 169 32.683 16.571 45.308 0.00 0.00 H -ATOM 2703 CG2 VAL 169 35.155 18.242 43.409 0.00 0.00 C -ATOM 2704 HG21 VAL 169 35.810 18.270 44.280 0.00 0.00 H -ATOM 2705 HG22 VAL 169 35.537 18.259 42.388 0.00 0.00 H -ATOM 2706 HG23 VAL 169 34.617 19.179 43.548 0.00 0.00 H -ATOM 2707 C VAL 169 36.008 15.352 44.020 0.00 0.00 C -ATOM 2708 O VAL 169 36.020 14.566 44.963 0.00 0.00 O -ATOM 2709 N ARG 170 37.124 15.800 43.459 0.00 0.00 N -ATOM 2710 H ARG 170 37.030 16.305 42.590 0.00 0.00 H -ATOM 2711 CA ARG 170 38.475 15.461 43.765 0.00 0.00 C -ATOM 2712 HA ARG 170 38.355 14.811 44.633 0.00 0.00 H -ATOM 2713 CB ARG 170 39.168 14.721 42.534 0.00 0.00 C -ATOM 2714 HB2 ARG 170 39.233 15.393 41.677 0.00 0.00 H -ATOM 2715 HB3 ARG 170 40.219 14.550 42.768 0.00 0.00 H -ATOM 2716 CG ARG 170 38.471 13.395 42.149 0.00 0.00 C -ATOM 2717 HG2 ARG 170 37.559 13.560 41.575 0.00 0.00 H -ATOM 2718 HG3 ARG 170 39.125 12.880 41.445 0.00 0.00 H -ATOM 2719 CD ARG 170 38.115 12.413 43.294 0.00 0.00 C -ATOM 2720 HD2 ARG 170 37.267 12.816 43.848 0.00 0.00 H -ATOM 2721 HD3 ARG 170 37.677 11.553 42.789 0.00 0.00 H -ATOM 2722 NE ARG 170 39.349 12.046 44.033 0.00 0.00 N -ATOM 2723 HE ARG 170 39.901 12.786 44.442 0.00 0.00 H -ATOM 2724 CZ ARG 170 39.587 10.910 44.637 0.00 0.00 C -ATOM 2725 NH1 ARG 170 38.869 9.877 44.456 0.00 0.00 N -ATOM 2726 HH11 ARG 170 38.165 9.852 43.733 0.00 0.00 H -ATOM 2727 HH12 ARG 170 39.008 9.077 45.057 0.00 0.00 H -ATOM 2728 NH2 ARG 170 40.520 10.891 45.542 0.00 0.00 N -ATOM 2729 HH21 ARG 170 41.059 11.713 45.772 0.00 0.00 H -ATOM 2730 HH22 ARG 170 40.647 9.992 45.984 0.00 0.00 H -ATOM 2731 C ARG 170 39.253 16.653 44.188 0.00 0.00 C -ATOM 2732 O ARG 170 38.796 17.794 44.221 0.00 0.00 O -ATOM 2733 N GLU 171 40.442 16.353 44.652 0.00 0.00 N -ATOM 2734 H GLU 171 40.624 15.366 44.540 0.00 0.00 H -ATOM 2735 CA GLU 171 41.417 17.265 45.186 0.00 0.00 C -ATOM 2736 HA GLU 171 40.910 17.912 45.902 0.00 0.00 H -ATOM 2737 CB GLU 171 42.500 16.633 46.101 0.00 0.00 C -ATOM 2738 HB2 GLU 171 43.387 16.313 45.553 0.00 0.00 H -ATOM 2739 HB3 GLU 171 42.869 17.278 46.898 0.00 0.00 H -ATOM 2740 CG GLU 171 41.938 15.461 46.841 0.00 0.00 C -ATOM 2741 HG2 GLU 171 42.668 15.271 47.627 0.00 0.00 H -ATOM 2742 HG3 GLU 171 41.038 15.692 47.411 0.00 0.00 H -ATOM 2743 CD GLU 171 41.993 14.102 46.041 0.00 0.00 C -ATOM 2744 OE1 GLU 171 41.387 13.879 44.911 0.00 0.00 O -ATOM 2745 OE2 GLU 171 42.366 13.048 46.612 0.00 0.00 O -ATOM 2746 C GLU 171 42.028 18.219 44.114 0.00 0.00 C -ATOM 2747 O GLU 171 43.317 18.321 44.050 0.00 0.00 O -ATOM 2748 N ASP 172 41.215 18.717 43.147 0.00 0.00 N -ATOM 2749 H ASP 172 40.224 18.529 43.201 0.00 0.00 H -ATOM 2750 CA ASP 172 41.597 19.761 42.218 0.00 0.00 C -ATOM 2751 HA ASP 172 42.483 19.506 41.636 0.00 0.00 H -ATOM 2752 CB ASP 172 40.460 20.011 41.185 0.00 0.00 C -ATOM 2753 HB2 ASP 172 39.644 20.549 41.667 0.00 0.00 H -ATOM 2754 HB3 ASP 172 40.794 20.693 40.403 0.00 0.00 H -ATOM 2755 CG ASP 172 40.017 18.715 40.496 0.00 0.00 C -ATOM 2756 OD1 ASP 172 38.835 18.581 40.034 0.00 0.00 O -ATOM 2757 OD2 ASP 172 40.861 17.822 40.224 0.00 0.00 O -ATOM 2758 C ASP 172 41.790 21.129 42.965 0.00 0.00 C -ATOM 2759 O ASP 172 41.009 21.551 43.872 0.00 0.00 O -ATOM 2760 N GLY 173 42.710 21.939 42.419 0.00 0.00 N -ATOM 2761 H GLY 173 43.314 21.634 41.669 0.00 0.00 H -ATOM 2762 CA GLY 173 42.813 23.383 42.735 0.00 0.00 C -ATOM 2763 HA2 GLY 173 42.602 23.486 43.800 0.00 0.00 H -ATOM 2764 HA3 GLY 173 43.877 23.604 42.650 0.00 0.00 H -ATOM 2765 C GLY 173 41.925 24.392 42.040 0.00 0.00 C -ATOM 2766 O GLY 173 41.512 25.352 42.606 0.00 0.00 O -ATOM 2767 N ASP 174 41.546 24.087 40.785 0.00 0.00 N -ATOM 2768 H ASP 174 42.034 23.299 40.384 0.00 0.00 H -ATOM 2769 CA ASP 174 40.566 24.783 39.982 0.00 0.00 C -ATOM 2770 HA ASP 174 40.807 25.843 39.904 0.00 0.00 H -ATOM 2771 CB ASP 174 40.416 24.168 38.630 0.00 0.00 C -ATOM 2772 HB2 ASP 174 39.893 23.226 38.791 0.00 0.00 H -ATOM 2773 HB3 ASP 174 39.727 24.831 38.107 0.00 0.00 H -ATOM 2774 CG ASP 174 41.753 24.087 37.899 0.00 0.00 C -ATOM 2775 OD1 ASP 174 42.628 25.013 37.935 0.00 0.00 O -ATOM 2776 OD2 ASP 174 41.897 23.097 37.153 0.00 0.00 O -ATOM 2777 C ASP 174 39.155 24.836 40.665 0.00 0.00 C -ATOM 2778 O ASP 174 38.333 25.635 40.200 0.00 0.00 O -ATOM 2779 N SER 175 38.819 23.921 41.577 0.00 0.00 N -ATOM 2780 H SER 175 39.493 23.266 41.947 0.00 0.00 H -ATOM 2781 CA SER 175 37.592 23.986 42.258 0.00 0.00 C -ATOM 2782 HA SER 175 36.777 23.989 41.533 0.00 0.00 H -ATOM 2783 CB SER 175 37.548 22.845 43.263 0.00 0.00 C -ATOM 2784 HB2 SER 175 38.481 22.783 43.824 0.00 0.00 H -ATOM 2785 HB3 SER 175 36.773 23.106 43.984 0.00 0.00 H -ATOM 2786 OG SER 175 37.322 21.585 42.667 0.00 0.00 O -ATOM 2787 HG SER 175 37.446 20.972 43.395 0.00 0.00 H -ATOM 2788 C SER 175 37.504 25.274 43.157 0.00 0.00 C -ATOM 2789 O SER 175 38.414 25.427 43.981 0.00 0.00 O -ATOM 2790 N PRO 176 36.465 26.107 42.886 0.00 0.00 N -ATOM 2791 CD PRO 176 35.345 25.970 41.945 0.00 0.00 C -ATOM 2792 HD2 PRO 176 34.630 25.177 42.161 0.00 0.00 H -ATOM 2793 HD3 PRO 176 35.768 25.866 40.946 0.00 0.00 H -ATOM 2794 CG PRO 176 34.545 27.316 42.038 0.00 0.00 C -ATOM 2795 HG2 PRO 176 33.672 27.272 42.689 0.00 0.00 H -ATOM 2796 HG3 PRO 176 34.086 27.607 41.092 0.00 0.00 H -ATOM 2797 CB PRO 176 35.590 28.232 42.510 0.00 0.00 C -ATOM 2798 HB2 PRO 176 35.210 29.168 42.919 0.00 0.00 H -ATOM 2799 HB3 PRO 176 36.155 28.425 41.598 0.00 0.00 H -ATOM 2800 CA PRO 176 36.407 27.415 43.490 0.00 0.00 C -ATOM 2801 HA PRO 176 37.388 27.890 43.523 0.00 0.00 H -ATOM 2802 C PRO 176 35.753 27.377 44.903 0.00 0.00 C -ATOM 2803 O PRO 176 34.574 27.632 45.098 0.00 0.00 O -ATOM 2804 N VAL 177 36.555 27.086 45.973 0.00 0.00 N -ATOM 2805 H VAL 177 37.540 26.971 45.778 0.00 0.00 H -ATOM 2806 CA VAL 177 36.177 26.515 47.205 0.00 0.00 C -ATOM 2807 HA VAL 177 35.608 25.610 46.992 0.00 0.00 H -ATOM 2808 CB VAL 177 37.410 26.102 48.109 0.00 0.00 C -ATOM 2809 HB VAL 177 37.029 25.613 49.006 0.00 0.00 H -ATOM 2810 CG1 VAL 177 38.281 25.115 47.354 0.00 0.00 C -ATOM 2811 HG11 VAL 177 37.715 24.313 46.881 0.00 0.00 H -ATOM 2812 HG12 VAL 177 38.875 25.592 46.574 0.00 0.00 H -ATOM 2813 HG13 VAL 177 39.030 24.749 48.057 0.00 0.00 H -ATOM 2814 CG2 VAL 177 38.287 27.273 48.521 0.00 0.00 C -ATOM 2815 HG21 VAL 177 37.762 27.991 49.152 0.00 0.00 H -ATOM 2816 HG22 VAL 177 39.158 26.986 49.111 0.00 0.00 H -ATOM 2817 HG23 VAL 177 38.551 27.799 47.604 0.00 0.00 H -ATOM 2818 C VAL 177 35.314 27.454 48.121 0.00 0.00 C -ATOM 2819 O VAL 177 34.636 26.924 48.955 0.00 0.00 O -ATOM 2820 N PHE 178 35.325 28.801 47.847 0.00 0.00 N -ATOM 2821 H PHE 178 35.870 29.158 47.075 0.00 0.00 H -ATOM 2822 CA PHE 178 34.558 29.724 48.616 0.00 0.00 C -ATOM 2823 HA PHE 178 34.535 29.354 49.641 0.00 0.00 H -ATOM 2824 CB PHE 178 35.243 31.095 48.632 0.00 0.00 C -ATOM 2825 HB2 PHE 178 35.355 31.410 47.594 0.00 0.00 H -ATOM 2826 HB3 PHE 178 34.678 31.857 49.168 0.00 0.00 H -ATOM 2827 CG PHE 178 36.595 30.996 49.203 0.00 0.00 C -ATOM 2828 CD1 PHE 178 36.835 30.953 50.586 0.00 0.00 C -ATOM 2829 HD1 PHE 178 36.028 30.938 51.304 0.00 0.00 H -ATOM 2830 CE1 PHE 178 38.106 30.757 51.146 0.00 0.00 C -ATOM 2831 HE1 PHE 178 38.205 30.533 52.198 0.00 0.00 H -ATOM 2832 CZ PHE 178 39.247 30.547 50.324 0.00 0.00 C -ATOM 2833 HZ PHE 178 40.231 30.239 50.646 0.00 0.00 H -ATOM 2834 CE2 PHE 178 39.057 30.648 48.874 0.00 0.00 C -ATOM 2835 HE2 PHE 178 39.918 30.480 48.245 0.00 0.00 H -ATOM 2836 CD2 PHE 178 37.729 30.765 48.383 0.00 0.00 C -ATOM 2837 HD2 PHE 178 37.534 30.617 47.331 0.00 0.00 H -ATOM 2838 C PHE 178 33.115 29.716 48.023 0.00 0.00 C -ATOM 2839 O PHE 178 32.246 30.088 48.744 0.00 0.00 O -ATOM 2840 N TRP 179 32.942 29.199 46.836 0.00 0.00 N -ATOM 2841 H TRP 179 33.746 28.753 46.419 0.00 0.00 H -ATOM 2842 CA TRP 179 31.675 28.874 46.228 0.00 0.00 C -ATOM 2843 HA TRP 179 30.929 29.483 46.739 0.00 0.00 H -ATOM 2844 CB TRP 179 31.710 29.338 44.823 0.00 0.00 C -ATOM 2845 HB2 TRP 179 32.538 28.831 44.326 0.00 0.00 H -ATOM 2846 HB3 TRP 179 30.720 29.117 44.424 0.00 0.00 H -ATOM 2847 CG TRP 179 32.054 30.774 44.534 0.00 0.00 C -ATOM 2848 CD1 TRP 179 31.170 31.660 44.017 0.00 0.00 C -ATOM 2849 HD1 TRP 179 30.167 31.450 43.677 0.00 0.00 H -ATOM 2850 NE1 TRP 179 31.848 32.851 43.856 0.00 0.00 N -ATOM 2851 HE1 TRP 179 31.493 33.637 43.330 0.00 0.00 H -ATOM 2852 CE2 TRP 179 33.147 32.792 44.125 0.00 0.00 C -ATOM 2853 CZ2 TRP 179 34.226 33.699 44.007 0.00 0.00 C -ATOM 2854 HZ2 TRP 179 33.979 34.679 43.628 0.00 0.00 H -ATOM 2855 CH2 TRP 179 35.469 33.395 44.404 0.00 0.00 C -ATOM 2856 HH2 TRP 179 36.301 34.067 44.258 0.00 0.00 H -ATOM 2857 CZ3 TRP 179 35.670 32.085 44.944 0.00 0.00 C -ATOM 2858 HZ3 TRP 179 36.611 31.797 45.388 0.00 0.00 H -ATOM 2859 CE3 TRP 179 34.668 31.102 45.055 0.00 0.00 C -ATOM 2860 HE3 TRP 179 34.907 30.102 45.387 0.00 0.00 H -ATOM 2861 CD2 TRP 179 33.328 31.481 44.703 0.00 0.00 C -ATOM 2862 C TRP 179 31.186 27.425 46.514 0.00 0.00 C -ATOM 2863 O TRP 179 30.177 27.030 45.994 0.00 0.00 O -ATOM 2864 N TYR 180 31.978 26.609 47.236 0.00 0.00 N -ATOM 2865 H TYR 180 32.664 27.088 47.802 0.00 0.00 H -ATOM 2866 CA TYR 180 31.629 25.256 47.582 0.00 0.00 C -ATOM 2867 HA TYR 180 30.884 24.926 46.858 0.00 0.00 H -ATOM 2868 CB TYR 180 32.776 24.255 47.520 0.00 0.00 C -ATOM 2869 HB2 TYR 180 33.655 24.781 47.891 0.00 0.00 H -ATOM 2870 HB3 TYR 180 32.630 23.417 48.201 0.00 0.00 H -ATOM 2871 CG TYR 180 33.138 23.781 46.133 0.00 0.00 C -ATOM 2872 CD1 TYR 180 32.677 24.320 44.928 0.00 0.00 C -ATOM 2873 HD1 TYR 180 32.041 25.184 44.800 0.00 0.00 H -ATOM 2874 CE1 TYR 180 33.009 23.693 43.706 0.00 0.00 C -ATOM 2875 HE1 TYR 180 32.429 24.067 42.875 0.00 0.00 H -ATOM 2876 CZ TYR 180 33.824 22.555 43.647 0.00 0.00 C -ATOM 2877 OH TYR 180 34.242 22.039 42.449 0.00 0.00 O -ATOM 2878 HH TYR 180 33.900 22.654 41.795 0.00 0.00 H -ATOM 2879 CE2 TYR 180 34.395 22.053 44.833 0.00 0.00 C -ATOM 2880 HE2 TYR 180 34.891 21.094 44.876 0.00 0.00 H -ATOM 2881 CD2 TYR 180 34.068 22.682 46.051 0.00 0.00 C -ATOM 2882 HD2 TYR 180 34.466 22.182 46.921 0.00 0.00 H -ATOM 2883 C TYR 180 30.922 25.215 48.984 0.00 0.00 C -ATOM 2884 O TYR 180 30.953 26.216 49.804 0.00 0.00 O -ATOM 2885 N ALA 181 29.992 24.237 49.193 0.00 0.00 N -ATOM 2886 H ALA 181 29.948 23.510 48.494 0.00 0.00 H -ATOM 2887 CA ALA 181 29.260 23.902 50.468 0.00 0.00 C -ATOM 2888 HA ALA 181 29.102 24.854 50.975 0.00 0.00 H -ATOM 2889 CB ALA 181 27.958 23.360 50.131 0.00 0.00 C -ATOM 2890 HB1 ALA 181 27.963 22.278 50.000 0.00 0.00 H -ATOM 2891 HB2 ALA 181 27.372 23.635 51.008 0.00 0.00 H -ATOM 2892 HB3 ALA 181 27.435 23.771 49.267 0.00 0.00 H -ATOM 2893 C ALA 181 30.169 23.043 51.334 0.00 0.00 C -ATOM 2894 O ALA 181 31.029 22.363 50.763 0.00 0.00 O -ATOM 2895 N PRO 182 29.906 22.879 52.618 0.00 0.00 N -ATOM 2896 CD PRO 182 28.709 23.325 53.343 0.00 0.00 C -ATOM 2897 HD2 PRO 182 27.812 22.982 52.829 0.00 0.00 H -ATOM 2898 HD3 PRO 182 28.734 24.387 53.588 0.00 0.00 H -ATOM 2899 CG PRO 182 28.789 22.602 54.725 0.00 0.00 C -ATOM 2900 HG2 PRO 182 28.380 21.606 54.555 0.00 0.00 H -ATOM 2901 HG3 PRO 182 28.302 23.185 55.507 0.00 0.00 H -ATOM 2902 CB PRO 182 30.315 22.546 54.909 0.00 0.00 C -ATOM 2903 HB2 PRO 182 30.668 21.776 55.595 0.00 0.00 H -ATOM 2904 HB3 PRO 182 30.641 23.543 55.205 0.00 0.00 H -ATOM 2905 CA PRO 182 30.855 22.245 53.533 0.00 0.00 C -ATOM 2906 HA PRO 182 31.818 22.745 53.430 0.00 0.00 H -ATOM 2907 C PRO 182 30.834 20.706 53.357 0.00 0.00 C -ATOM 2908 O PRO 182 31.843 20.091 53.739 0.00 0.00 O -ATOM 2909 N GLU 183 29.822 20.085 52.772 0.00 0.00 N -ATOM 2910 H GLU 183 29.021 20.626 52.479 0.00 0.00 H -ATOM 2911 CA GLU 183 29.969 18.640 52.367 0.00 0.00 C -ATOM 2912 HA GLU 183 30.425 18.077 53.181 0.00 0.00 H -ATOM 2913 CB GLU 183 28.578 17.961 52.017 0.00 0.00 C -ATOM 2914 HB2 GLU 183 28.671 16.875 52.002 0.00 0.00 H -ATOM 2915 HB3 GLU 183 27.844 18.183 52.792 0.00 0.00 H -ATOM 2916 CG GLU 183 27.999 18.292 50.680 0.00 0.00 C -ATOM 2917 HG2 GLU 183 28.674 17.911 49.913 0.00 0.00 H -ATOM 2918 HG3 GLU 183 27.157 17.601 50.710 0.00 0.00 H -ATOM 2919 CD GLU 183 27.555 19.727 50.485 0.00 0.00 C -ATOM 2920 OE1 GLU 183 27.231 20.090 49.298 0.00 0.00 O -ATOM 2921 OE2 GLU 183 27.311 20.500 51.474 0.00 0.00 O -ATOM 2922 C GLU 183 30.894 18.448 51.120 0.00 0.00 C -ATOM 2923 O GLU 183 31.568 17.413 51.089 0.00 0.00 O -ATOM 2924 N CYS 184 31.167 19.512 50.261 0.00 0.00 N -ATOM 2925 H CYS 184 30.618 20.332 50.478 0.00 0.00 H -ATOM 2926 CA CYS 184 32.066 19.513 49.133 0.00 0.00 C -ATOM 2927 HA CYS 184 31.987 18.581 48.574 0.00 0.00 H -ATOM 2928 CB CYS 184 31.725 20.746 48.189 0.00 0.00 C -ATOM 2929 HB2 CYS 184 31.877 21.620 48.823 0.00 0.00 H -ATOM 2930 HB3 CYS 184 32.332 20.848 47.289 0.00 0.00 H -ATOM 2931 SG CYS 184 29.978 20.581 47.702 0.00 0.00 S -ATOM 2932 HG CYS 184 30.228 19.334 47.293 0.00 0.00 H -ATOM 2933 C CYS 184 33.494 19.547 49.610 0.00 0.00 C -ATOM 2934 O CYS 184 34.414 18.983 48.978 0.00 0.00 O -ATOM 2935 N LEU 185 33.798 20.048 50.826 0.00 0.00 N -ATOM 2936 H LEU 185 33.107 20.542 51.372 0.00 0.00 H -ATOM 2937 CA LEU 185 35.184 20.201 51.287 0.00 0.00 C -ATOM 2938 HA LEU 185 35.830 20.098 50.415 0.00 0.00 H -ATOM 2939 CB LEU 185 35.279 21.726 51.829 0.00 0.00 C -ATOM 2940 HB2 LEU 185 34.641 21.716 52.712 0.00 0.00 H -ATOM 2941 HB3 LEU 185 36.329 21.803 52.112 0.00 0.00 H -ATOM 2942 CG LEU 185 34.923 22.866 50.840 0.00 0.00 C -ATOM 2943 HG LEU 185 34.115 22.510 50.201 0.00 0.00 H -ATOM 2944 CD1 LEU 185 34.585 24.120 51.568 0.00 0.00 C -ATOM 2945 HD11 LEU 185 35.530 24.434 52.011 0.00 0.00 H -ATOM 2946 HD12 LEU 185 34.183 24.953 50.991 0.00 0.00 H -ATOM 2947 HD13 LEU 185 33.940 23.826 52.396 0.00 0.00 H -ATOM 2948 CD2 LEU 185 36.030 23.190 49.846 0.00 0.00 C -ATOM 2949 HD21 LEU 185 35.654 23.950 49.162 0.00 0.00 H -ATOM 2950 HD22 LEU 185 36.937 23.550 50.333 0.00 0.00 H -ATOM 2951 HD23 LEU 185 36.366 22.304 49.306 0.00 0.00 H -ATOM 2952 C LEU 185 35.642 19.155 52.264 0.00 0.00 C -ATOM 2953 O LEU 185 36.873 18.770 52.192 0.00 0.00 O -ATOM 2954 N LYS 186 34.731 18.680 53.125 0.00 0.00 N -ATOM 2955 H LYS 186 33.885 19.200 53.312 0.00 0.00 H -ATOM 2956 CA LYS 186 34.981 17.518 54.041 0.00 0.00 C -ATOM 2957 HA LYS 186 36.043 17.578 54.278 0.00 0.00 H -ATOM 2958 CB LYS 186 34.181 17.572 55.346 0.00 0.00 C -ATOM 2959 HB2 LYS 186 34.366 18.571 55.740 0.00 0.00 H -ATOM 2960 HB3 LYS 186 33.116 17.642 55.123 0.00 0.00 H -ATOM 2961 CG LYS 186 34.362 16.497 56.442 0.00 0.00 C -ATOM 2962 HG2 LYS 186 33.805 15.586 56.224 0.00 0.00 H -ATOM 2963 HG3 LYS 186 35.394 16.149 56.489 0.00 0.00 H -ATOM 2964 CD LYS 186 33.809 17.053 57.789 0.00 0.00 C -ATOM 2965 HD2 LYS 186 34.499 16.712 58.560 0.00 0.00 H -ATOM 2966 HD3 LYS 186 33.942 18.135 57.821 0.00 0.00 H -ATOM 2967 CE LYS 186 32.452 16.589 58.325 0.00 0.00 C -ATOM 2968 HE2 LYS 186 31.707 16.709 57.539 0.00 0.00 H -ATOM 2969 HE3 LYS 186 32.446 15.517 58.523 0.00 0.00 H -ATOM 2970 NZ LYS 186 32.017 17.316 59.521 0.00 0.00 N -ATOM 2971 HZ1 LYS 186 32.089 18.321 59.448 0.00 0.00 H -ATOM 2972 HZ2 LYS 186 31.060 17.109 59.769 0.00 0.00 H -ATOM 2973 HZ3 LYS 186 32.625 17.118 60.302 0.00 0.00 H -ATOM 2974 C LYS 186 34.741 16.265 53.230 0.00 0.00 C -ATOM 2975 O LYS 186 35.654 15.524 52.897 0.00 0.00 O -ATOM 2976 N GLU 187 33.454 15.978 52.933 0.00 0.00 N -ATOM 2977 H GLU 187 32.712 16.641 53.104 0.00 0.00 H -ATOM 2978 CA GLU 187 33.010 14.624 52.455 0.00 0.00 C -ATOM 2979 HA GLU 187 33.607 13.894 53.001 0.00 0.00 H -ATOM 2980 CB GLU 187 31.511 14.345 52.880 0.00 0.00 C -ATOM 2981 HB2 GLU 187 30.918 15.189 52.528 0.00 0.00 H -ATOM 2982 HB3 GLU 187 31.199 13.388 52.462 0.00 0.00 H -ATOM 2983 CG GLU 187 31.301 14.225 54.426 0.00 0.00 C -ATOM 2984 HG2 GLU 187 31.635 15.124 54.944 0.00 0.00 H -ATOM 2985 HG3 GLU 187 30.231 14.226 54.633 0.00 0.00 H -ATOM 2986 CD GLU 187 31.936 13.008 55.127 0.00 0.00 C -ATOM 2987 OE1 GLU 187 32.660 12.194 54.515 0.00 0.00 O -ATOM 2988 OE2 GLU 187 31.853 13.019 56.382 0.00 0.00 O -ATOM 2989 C GLU 187 33.301 14.437 50.890 0.00 0.00 C -ATOM 2990 O GLU 187 33.386 13.280 50.387 0.00 0.00 O -ATOM 2991 N TYR 188 33.493 15.520 50.185 0.00 0.00 N -ATOM 2992 H TYR 188 33.471 16.423 50.636 0.00 0.00 H -ATOM 2993 CA TYR 188 33.596 15.577 48.702 0.00 0.00 C -ATOM 2994 HA TYR 188 33.553 16.637 48.450 0.00 0.00 H -ATOM 2995 CB TYR 188 34.975 15.044 48.209 0.00 0.00 C -ATOM 2996 HB2 TYR 188 35.074 13.998 48.500 0.00 0.00 H -ATOM 2997 HB3 TYR 188 34.972 15.214 47.132 0.00 0.00 H -ATOM 2998 CG TYR 188 36.291 15.682 48.715 0.00 0.00 C -ATOM 2999 CD1 TYR 188 36.753 15.270 49.966 0.00 0.00 C -ATOM 3000 HD1 TYR 188 36.155 14.673 50.639 0.00 0.00 H -ATOM 3001 CE1 TYR 188 37.975 15.726 50.480 0.00 0.00 C -ATOM 3002 HE1 TYR 188 38.335 15.383 51.439 0.00 0.00 H -ATOM 3003 CZ TYR 188 38.773 16.392 49.536 0.00 0.00 C -ATOM 3004 OH TYR 188 40.051 16.726 49.918 0.00 0.00 O -ATOM 3005 HH TYR 188 40.385 17.454 49.388 0.00 0.00 H -ATOM 3006 CE2 TYR 188 38.347 16.861 48.285 0.00 0.00 C -ATOM 3007 HE2 TYR 188 38.927 17.563 47.704 0.00 0.00 H -ATOM 3008 CD2 TYR 188 37.098 16.439 47.806 0.00 0.00 C -ATOM 3009 HD2 TYR 188 36.709 16.705 46.834 0.00 0.00 H -ATOM 3010 C TYR 188 32.375 15.048 47.983 0.00 0.00 C -ATOM 3011 O TYR 188 32.526 14.425 46.968 0.00 0.00 O -ATOM 3012 N LYS 189 31.124 15.357 48.395 0.00 0.00 N -ATOM 3013 H LYS 189 31.090 16.012 49.163 0.00 0.00 H -ATOM 3014 CA LYS 189 29.895 15.178 47.662 0.00 0.00 C -ATOM 3015 HA LYS 189 30.061 14.315 47.018 0.00 0.00 H -ATOM 3016 CB LYS 189 28.748 14.770 48.660 0.00 0.00 C -ATOM 3017 HB2 LYS 189 28.410 15.664 49.185 0.00 0.00 H -ATOM 3018 HB3 LYS 189 27.929 14.395 48.047 0.00 0.00 H -ATOM 3019 CG LYS 189 29.129 13.661 49.694 0.00 0.00 C -ATOM 3020 HG2 LYS 189 29.534 12.836 49.109 0.00 0.00 H -ATOM 3021 HG3 LYS 189 29.892 14.046 50.372 0.00 0.00 H -ATOM 3022 CD LYS 189 27.930 13.218 50.547 0.00 0.00 C -ATOM 3023 HD2 LYS 189 27.578 14.130 51.029 0.00 0.00 H -ATOM 3024 HD3 LYS 189 27.217 12.750 49.869 0.00 0.00 H -ATOM 3025 CE LYS 189 28.387 12.238 51.560 0.00 0.00 C -ATOM 3026 HE2 LYS 189 29.011 12.837 52.223 0.00 0.00 H -ATOM 3027 HE3 LYS 189 27.571 11.969 52.230 0.00 0.00 H -ATOM 3028 NZ LYS 189 28.952 10.945 50.958 0.00 0.00 N -ATOM 3029 HZ1 LYS 189 29.795 11.074 50.418 0.00 0.00 H -ATOM 3030 HZ2 LYS 189 29.213 10.376 51.751 0.00 0.00 H -ATOM 3031 HZ3 LYS 189 28.270 10.378 50.474 0.00 0.00 H -ATOM 3032 C LYS 189 29.614 16.468 46.964 0.00 0.00 C -ATOM 3033 O LYS 189 29.900 17.561 47.402 0.00 0.00 O -ATOM 3034 N PHE 190 28.826 16.213 45.951 0.00 0.00 N -ATOM 3035 H PHE 190 28.849 15.275 45.576 0.00 0.00 H -ATOM 3036 CA PHE 190 28.345 17.293 45.038 0.00 0.00 C -ATOM 3037 HA PHE 190 28.189 18.197 45.625 0.00 0.00 H -ATOM 3038 CB PHE 190 29.455 17.637 44.060 0.00 0.00 C -ATOM 3039 HB2 PHE 190 30.464 17.493 44.446 0.00 0.00 H -ATOM 3040 HB3 PHE 190 29.342 17.175 43.079 0.00 0.00 H -ATOM 3041 CG PHE 190 29.323 19.128 43.746 0.00 0.00 C -ATOM 3042 CD1 PHE 190 30.211 20.075 44.274 0.00 0.00 C -ATOM 3043 HD1 PHE 190 30.867 19.702 45.047 0.00 0.00 H -ATOM 3044 CE1 PHE 190 30.001 21.452 44.101 0.00 0.00 C -ATOM 3045 HE1 PHE 190 30.562 22.169 44.682 0.00 0.00 H -ATOM 3046 CZ PHE 190 28.787 21.851 43.482 0.00 0.00 C -ATOM 3047 HZ PHE 190 28.585 22.904 43.358 0.00 0.00 H -ATOM 3048 CE2 PHE 190 28.005 20.900 42.800 0.00 0.00 C -ATOM 3049 HE2 PHE 190 27.109 21.253 42.310 0.00 0.00 H -ATOM 3050 CD2 PHE 190 28.253 19.538 43.000 0.00 0.00 C -ATOM 3051 HD2 PHE 190 27.591 18.793 42.584 0.00 0.00 H -ATOM 3052 C PHE 190 27.002 16.886 44.394 0.00 0.00 C -ATOM 3053 O PHE 190 26.866 16.122 43.466 0.00 0.00 O -ATOM 3054 N TYR 191 25.932 17.505 44.913 0.00 0.00 N -ATOM 3055 H TYR 191 26.102 18.183 45.643 0.00 0.00 H -ATOM 3056 CA TYR 191 24.529 17.311 44.573 0.00 0.00 C -ATOM 3057 HA TYR 191 24.364 16.314 44.164 0.00 0.00 H -ATOM 3058 CB TYR 191 23.760 17.298 45.937 0.00 0.00 C -ATOM 3059 HB2 TYR 191 23.758 18.273 46.425 0.00 0.00 H -ATOM 3060 HB3 TYR 191 22.702 17.170 45.708 0.00 0.00 H -ATOM 3061 CG TYR 191 24.078 16.279 46.981 0.00 0.00 C -ATOM 3062 CD1 TYR 191 23.304 15.124 47.076 0.00 0.00 C -ATOM 3063 HD1 TYR 191 22.477 14.979 46.396 0.00 0.00 H -ATOM 3064 CE1 TYR 191 23.585 14.266 48.096 0.00 0.00 C -ATOM 3065 HE1 TYR 191 22.986 13.369 48.146 0.00 0.00 H -ATOM 3066 CZ TYR 191 24.631 14.412 48.992 0.00 0.00 C -ATOM 3067 OH TYR 191 24.764 13.576 50.036 0.00 0.00 O -ATOM 3068 HH TYR 191 24.142 12.853 50.145 0.00 0.00 H -ATOM 3069 CE2 TYR 191 25.415 15.555 48.913 0.00 0.00 C -ATOM 3070 HE2 TYR 191 26.121 15.843 49.679 0.00 0.00 H -ATOM 3071 CD2 TYR 191 25.136 16.522 47.883 0.00 0.00 C -ATOM 3072 HD2 TYR 191 25.725 17.419 47.756 0.00 0.00 H -ATOM 3073 C TYR 191 24.082 18.420 43.587 0.00 0.00 C -ATOM 3074 O TYR 191 24.911 19.251 43.206 0.00 0.00 O -ATOM 3075 N TYR 192 22.874 18.378 43.154 0.00 0.00 N -ATOM 3076 H TYR 192 22.204 17.710 43.507 0.00 0.00 H -ATOM 3077 CA TYR 192 22.261 19.554 42.502 0.00 0.00 C -ATOM 3078 HA TYR 192 22.761 19.927 41.608 0.00 0.00 H -ATOM 3079 CB TYR 192 20.944 19.116 41.935 0.00 0.00 C -ATOM 3080 HB2 TYR 192 20.271 18.878 42.759 0.00 0.00 H -ATOM 3081 HB3 TYR 192 20.518 19.945 41.370 0.00 0.00 H -ATOM 3082 CG TYR 192 21.069 17.927 41.007 0.00 0.00 C -ATOM 3083 CD1 TYR 192 21.258 18.148 39.621 0.00 0.00 C -ATOM 3084 HD1 TYR 192 21.446 19.167 39.315 0.00 0.00 H -ATOM 3085 CE1 TYR 192 21.384 17.157 38.697 0.00 0.00 C -ATOM 3086 HE1 TYR 192 21.609 17.312 37.652 0.00 0.00 H -ATOM 3087 CZ TYR 192 21.140 15.844 39.131 0.00 0.00 C -ATOM 3088 OH TYR 192 21.228 14.897 38.187 0.00 0.00 O -ATOM 3089 HH TYR 192 21.049 14.013 38.515 0.00 0.00 H -ATOM 3090 CE2 TYR 192 20.885 15.583 40.485 0.00 0.00 C -ATOM 3091 HE2 TYR 192 20.649 14.585 40.823 0.00 0.00 H -ATOM 3092 CD2 TYR 192 20.734 16.635 41.460 0.00 0.00 C -ATOM 3093 HD2 TYR 192 20.571 16.284 42.469 0.00 0.00 H -ATOM 3094 C TYR 192 22.158 20.697 43.602 0.00 0.00 C -ATOM 3095 O TYR 192 22.485 21.832 43.370 0.00 0.00 O -ATOM 3096 N ALA 193 21.836 20.419 44.845 0.00 0.00 N -ATOM 3097 H ALA 193 21.417 19.537 45.103 0.00 0.00 H -ATOM 3098 CA ALA 193 21.891 21.285 46.066 0.00 0.00 C -ATOM 3099 HA ALA 193 21.358 22.172 45.725 0.00 0.00 H -ATOM 3100 CB ALA 193 21.216 20.453 47.157 0.00 0.00 C -ATOM 3101 HB1 ALA 193 21.808 19.541 47.227 0.00 0.00 H -ATOM 3102 HB2 ALA 193 21.264 21.010 48.092 0.00 0.00 H -ATOM 3103 HB3 ALA 193 20.215 20.188 46.817 0.00 0.00 H -ATOM 3104 C ALA 193 23.305 21.634 46.481 0.00 0.00 C -ATOM 3105 O ALA 193 23.352 22.273 47.531 0.00 0.00 O -ATOM 3106 N SER 194 24.400 21.260 45.791 0.00 0.00 N -ATOM 3107 H SER 194 24.273 20.741 44.934 0.00 0.00 H -ATOM 3108 CA SER 194 25.711 21.764 46.131 0.00 0.00 C -ATOM 3109 HA SER 194 25.789 22.150 47.147 0.00 0.00 H -ATOM 3110 CB SER 194 26.741 20.645 45.942 0.00 0.00 C -ATOM 3111 HB2 SER 194 26.677 20.268 44.921 0.00 0.00 H -ATOM 3112 HB3 SER 194 27.710 21.111 46.120 0.00 0.00 H -ATOM 3113 OG SER 194 26.397 19.608 46.854 0.00 0.00 O -ATOM 3114 HG SER 194 27.056 19.681 47.549 0.00 0.00 H -ATOM 3115 C SER 194 25.982 22.961 45.200 0.00 0.00 C -ATOM 3116 O SER 194 26.588 23.906 45.637 0.00 0.00 O -ATOM 3117 N ASP 195 25.453 22.946 43.973 0.00 0.00 N -ATOM 3118 H ASP 195 25.135 22.030 43.693 0.00 0.00 H -ATOM 3119 CA ASP 195 25.473 23.992 42.973 0.00 0.00 C -ATOM 3120 HA ASP 195 26.489 24.377 42.895 0.00 0.00 H -ATOM 3121 CB ASP 195 24.962 23.529 41.573 0.00 0.00 C -ATOM 3122 HB2 ASP 195 24.369 22.630 41.742 0.00 0.00 H -ATOM 3123 HB3 ASP 195 24.241 24.294 41.284 0.00 0.00 H -ATOM 3124 CG ASP 195 26.021 23.300 40.482 0.00 0.00 C -ATOM 3125 OD1 ASP 195 27.235 23.547 40.702 0.00 0.00 O -ATOM 3126 OD2 ASP 195 25.621 22.750 39.410 0.00 0.00 O -ATOM 3127 C ASP 195 24.546 25.205 43.382 0.00 0.00 C -ATOM 3128 O ASP 195 24.801 26.323 42.958 0.00 0.00 O -ATOM 3129 N VAL 196 23.515 25.035 44.210 0.00 0.00 N -ATOM 3130 H VAL 196 23.243 24.076 44.375 0.00 0.00 H -ATOM 3131 CA VAL 196 22.634 26.095 44.648 0.00 0.00 C -ATOM 3132 HA VAL 196 22.393 26.822 43.872 0.00 0.00 H -ATOM 3133 CB VAL 196 21.346 25.474 45.155 0.00 0.00 C -ATOM 3134 HB VAL 196 21.010 24.636 44.545 0.00 0.00 H -ATOM 3135 CG1 VAL 196 21.450 24.917 46.569 0.00 0.00 C -ATOM 3136 HG11 VAL 196 21.593 25.743 47.265 0.00 0.00 H -ATOM 3137 HG12 VAL 196 20.538 24.375 46.819 0.00 0.00 H -ATOM 3138 HG13 VAL 196 22.227 24.174 46.748 0.00 0.00 H -ATOM 3139 CG2 VAL 196 20.257 26.558 45.179 0.00 0.00 C -ATOM 3140 HG21 VAL 196 20.012 26.888 44.170 0.00 0.00 H -ATOM 3141 HG22 VAL 196 19.368 26.130 45.642 0.00 0.00 H -ATOM 3142 HG23 VAL 196 20.544 27.509 45.627 0.00 0.00 H -ATOM 3143 C VAL 196 23.281 26.976 45.686 0.00 0.00 C -ATOM 3144 O VAL 196 23.035 28.144 45.889 0.00 0.00 O -ATOM 3145 N TRP 197 24.215 26.366 46.465 0.00 0.00 N -ATOM 3146 H TRP 197 24.417 25.408 46.218 0.00 0.00 H -ATOM 3147 CA TRP 197 25.078 27.163 47.333 0.00 0.00 C -ATOM 3148 HA TRP 197 24.473 27.704 48.060 0.00 0.00 H -ATOM 3149 CB TRP 197 25.955 26.216 48.173 0.00 0.00 C -ATOM 3150 HB2 TRP 197 25.319 25.520 48.720 0.00 0.00 H -ATOM 3151 HB3 TRP 197 26.564 25.647 47.471 0.00 0.00 H -ATOM 3152 CG TRP 197 26.890 26.920 49.116 0.00 0.00 C -ATOM 3153 CD1 TRP 197 27.937 27.708 48.833 0.00 0.00 C -ATOM 3154 HD1 TRP 197 28.433 27.877 47.889 0.00 0.00 H -ATOM 3155 NE1 TRP 197 28.574 28.039 49.977 0.00 0.00 N -ATOM 3156 HE1 TRP 197 29.504 28.431 50.021 0.00 0.00 H -ATOM 3157 CE2 TRP 197 27.878 27.568 51.029 0.00 0.00 C -ATOM 3158 CZ2 TRP 197 28.167 27.637 52.420 0.00 0.00 C -ATOM 3159 HZ2 TRP 197 28.830 28.402 52.795 0.00 0.00 H -ATOM 3160 CH2 TRP 197 27.393 26.899 53.337 0.00 0.00 C -ATOM 3161 HH2 TRP 197 27.535 27.168 54.373 0.00 0.00 H -ATOM 3162 CZ3 TRP 197 26.409 26.012 52.889 0.00 0.00 C -ATOM 3163 HZ3 TRP 197 25.889 25.347 53.563 0.00 0.00 H -ATOM 3164 CE3 TRP 197 26.202 25.944 51.476 0.00 0.00 C -ATOM 3165 HE3 TRP 197 25.537 25.221 51.027 0.00 0.00 H -ATOM 3166 CD2 TRP 197 26.942 26.743 50.555 0.00 0.00 C -ATOM 3167 C TRP 197 25.956 28.086 46.580 0.00 0.00 C -ATOM 3168 O TRP 197 25.945 29.277 46.917 0.00 0.00 O -ATOM 3169 N SER 198 26.667 27.562 45.584 0.00 0.00 N -ATOM 3170 H SER 198 26.665 26.557 45.477 0.00 0.00 H -ATOM 3171 CA SER 198 27.506 28.359 44.641 0.00 0.00 C -ATOM 3172 HA SER 198 28.344 28.892 45.090 0.00 0.00 H -ATOM 3173 CB SER 198 27.957 27.531 43.474 0.00 0.00 C -ATOM 3174 HB2 SER 198 27.146 27.340 42.772 0.00 0.00 H -ATOM 3175 HB3 SER 198 28.815 28.051 43.048 0.00 0.00 H -ATOM 3176 OG SER 198 28.318 26.324 44.095 0.00 0.00 O -ATOM 3177 HG SER 198 28.842 26.629 44.839 0.00 0.00 H -ATOM 3178 C SER 198 26.664 29.478 44.013 0.00 0.00 C -ATOM 3179 O SER 198 27.178 30.575 43.850 0.00 0.00 O -ATOM 3180 N PHE 199 25.397 29.169 43.653 0.00 0.00 N -ATOM 3181 H PHE 199 25.061 28.217 43.620 0.00 0.00 H -ATOM 3182 CA PHE 199 24.571 30.288 43.222 0.00 0.00 C -ATOM 3183 HA PHE 199 25.192 30.821 42.501 0.00 0.00 H -ATOM 3184 CB PHE 199 23.307 29.780 42.638 0.00 0.00 C -ATOM 3185 HB2 PHE 199 23.560 29.401 41.647 0.00 0.00 H -ATOM 3186 HB3 PHE 199 22.895 28.960 43.226 0.00 0.00 H -ATOM 3187 CG PHE 199 22.253 30.853 42.491 0.00 0.00 C -ATOM 3188 CD1 PHE 199 22.456 31.869 41.559 0.00 0.00 C -ATOM 3189 HD1 PHE 199 23.347 31.879 40.949 0.00 0.00 H -ATOM 3190 CE1 PHE 199 21.400 32.778 41.416 0.00 0.00 C -ATOM 3191 HE1 PHE 199 21.416 33.586 40.699 0.00 0.00 H -ATOM 3192 CZ PHE 199 20.325 32.804 42.320 0.00 0.00 C -ATOM 3193 HZ PHE 199 19.587 33.585 42.217 0.00 0.00 H -ATOM 3194 CE2 PHE 199 20.231 31.905 43.363 0.00 0.00 C -ATOM 3195 HE2 PHE 199 19.513 31.975 44.168 0.00 0.00 H -ATOM 3196 CD2 PHE 199 21.220 30.893 43.399 0.00 0.00 C -ATOM 3197 HD2 PHE 199 21.179 30.158 44.189 0.00 0.00 H -ATOM 3198 C PHE 199 24.388 31.335 44.342 0.00 0.00 C -ATOM 3199 O PHE 199 24.723 32.513 44.085 0.00 0.00 O -ATOM 3200 N GLY 200 23.991 30.908 45.571 0.00 0.00 N -ATOM 3201 H GLY 200 23.819 29.973 45.911 0.00 0.00 H -ATOM 3202 CA GLY 200 23.859 31.954 46.609 0.00 0.00 C -ATOM 3203 HA2 GLY 200 23.113 32.654 46.232 0.00 0.00 H -ATOM 3204 HA3 GLY 200 23.389 31.494 47.478 0.00 0.00 H -ATOM 3205 C GLY 200 25.066 32.760 46.939 0.00 0.00 C -ATOM 3206 O GLY 200 24.967 33.917 47.297 0.00 0.00 O -ATOM 3207 N VAL 201 26.327 32.295 46.766 0.00 0.00 N -ATOM 3208 H VAL 201 26.359 31.348 46.416 0.00 0.00 H -ATOM 3209 CA VAL 201 27.545 33.040 46.835 0.00 0.00 C -ATOM 3210 HA VAL 201 27.488 33.669 47.723 0.00 0.00 H -ATOM 3211 CB VAL 201 28.693 32.130 47.159 0.00 0.00 C -ATOM 3212 HB VAL 201 28.654 31.324 46.426 0.00 0.00 H -ATOM 3213 CG1 VAL 201 30.107 32.758 47.113 0.00 0.00 C -ATOM 3214 HG11 VAL 201 30.218 33.470 46.295 0.00 0.00 H -ATOM 3215 HG12 VAL 201 30.326 33.362 47.994 0.00 0.00 H -ATOM 3216 HG13 VAL 201 30.820 31.938 47.030 0.00 0.00 H -ATOM 3217 CG2 VAL 201 28.494 31.330 48.458 0.00 0.00 C -ATOM 3218 HG21 VAL 201 29.241 30.549 48.600 0.00 0.00 H -ATOM 3219 HG22 VAL 201 28.410 32.020 49.298 0.00 0.00 H -ATOM 3220 HG23 VAL 201 27.646 30.650 48.389 0.00 0.00 H -ATOM 3221 C VAL 201 27.794 33.929 45.567 0.00 0.00 C -ATOM 3222 O VAL 201 28.131 35.107 45.754 0.00 0.00 O -ATOM 3223 N THR 202 27.551 33.429 44.328 0.00 0.00 N -ATOM 3224 H THR 202 27.332 32.445 44.268 0.00 0.00 H -ATOM 3225 CA THR 202 27.505 34.274 43.094 0.00 0.00 C -ATOM 3226 HA THR 202 28.517 34.643 42.930 0.00 0.00 H -ATOM 3227 CB THR 202 27.059 33.507 41.881 0.00 0.00 C -ATOM 3228 HB THR 202 26.048 33.123 42.010 0.00 0.00 H -ATOM 3229 CG2 THR 202 26.974 34.390 40.646 0.00 0.00 C -ATOM 3230 HG21 THR 202 27.822 35.063 40.527 0.00 0.00 H -ATOM 3231 HG22 THR 202 27.053 33.843 39.707 0.00 0.00 H -ATOM 3232 HG23 THR 202 26.053 34.968 40.719 0.00 0.00 H -ATOM 3233 OG1 THR 202 27.990 32.560 41.514 0.00 0.00 O -ATOM 3234 HG1 THR 202 27.960 31.904 42.214 0.00 0.00 H -ATOM 3235 C THR 202 26.544 35.409 43.372 0.00 0.00 C -ATOM 3236 O THR 202 26.799 36.504 42.952 0.00 0.00 O -ATOM 3237 N LEU 203 25.381 35.194 43.991 0.00 0.00 N -ATOM 3238 H LEU 203 25.136 34.225 44.135 0.00 0.00 H -ATOM 3239 CA LEU 203 24.429 36.263 44.197 0.00 0.00 C -ATOM 3240 HA LEU 203 24.354 36.789 43.245 0.00 0.00 H -ATOM 3241 CB LEU 203 23.104 35.557 44.555 0.00 0.00 C -ATOM 3242 HB2 LEU 203 22.751 34.953 43.719 0.00 0.00 H -ATOM 3243 HB3 LEU 203 23.254 34.834 45.356 0.00 0.00 H -ATOM 3244 CG LEU 203 21.950 36.498 44.877 0.00 0.00 C -ATOM 3245 HG LEU 203 22.196 37.091 45.758 0.00 0.00 H -ATOM 3246 CD1 LEU 203 21.551 37.463 43.707 0.00 0.00 C -ATOM 3247 HD11 LEU 203 22.462 37.743 43.178 0.00 0.00 H -ATOM 3248 HD12 LEU 203 20.943 36.885 43.011 0.00 0.00 H -ATOM 3249 HD13 LEU 203 21.032 38.359 44.048 0.00 0.00 H -ATOM 3250 CD2 LEU 203 20.655 35.736 45.123 0.00 0.00 C -ATOM 3251 HD21 LEU 203 20.367 35.214 44.210 0.00 0.00 H -ATOM 3252 HD22 LEU 203 20.941 35.103 45.964 0.00 0.00 H -ATOM 3253 HD23 LEU 203 19.935 36.534 45.303 0.00 0.00 H -ATOM 3254 C LEU 203 24.989 37.296 45.207 0.00 0.00 C -ATOM 3255 O LEU 203 24.731 38.507 44.924 0.00 0.00 O -ATOM 3256 N TYR 204 25.836 36.997 46.209 0.00 0.00 N -ATOM 3257 H TYR 204 26.089 36.033 46.372 0.00 0.00 H -ATOM 3258 CA TYR 204 26.576 37.981 47.031 0.00 0.00 C -ATOM 3259 HA TYR 204 25.852 38.733 47.345 0.00 0.00 H -ATOM 3260 CB TYR 204 27.215 37.344 48.295 0.00 0.00 C -ATOM 3261 HB2 TYR 204 26.399 37.107 48.977 0.00 0.00 H -ATOM 3262 HB3 TYR 204 27.733 36.440 47.974 0.00 0.00 H -ATOM 3263 CG TYR 204 28.222 38.133 49.109 0.00 0.00 C -ATOM 3264 CD1 TYR 204 27.741 38.829 50.279 0.00 0.00 C -ATOM 3265 HD1 TYR 204 26.827 38.665 50.830 0.00 0.00 H -ATOM 3266 CE1 TYR 204 28.646 39.715 50.910 0.00 0.00 C -ATOM 3267 HE1 TYR 204 28.318 40.304 51.753 0.00 0.00 H -ATOM 3268 CZ TYR 204 29.959 39.831 50.482 0.00 0.00 C -ATOM 3269 OH TYR 204 30.811 40.700 51.073 0.00 0.00 O -ATOM 3270 HH TYR 204 31.677 40.768 50.662 0.00 0.00 H -ATOM 3271 CE2 TYR 204 30.410 39.058 49.388 0.00 0.00 C -ATOM 3272 HE2 TYR 204 31.418 39.115 49.004 0.00 0.00 H -ATOM 3273 CD2 TYR 204 29.556 38.181 48.689 0.00 0.00 C -ATOM 3274 HD2 TYR 204 29.947 37.652 47.833 0.00 0.00 H -ATOM 3275 C TYR 204 27.549 38.802 46.182 0.00 0.00 C -ATOM 3276 O TYR 204 27.716 39.975 46.396 0.00 0.00 O -ATOM 3277 N GLU 205 28.174 38.223 45.187 0.00 0.00 N -ATOM 3278 H GLU 205 27.836 37.288 45.007 0.00 0.00 H -ATOM 3279 CA GLU 205 28.892 38.920 44.127 0.00 0.00 C -ATOM 3280 HA GLU 205 29.635 39.485 44.691 0.00 0.00 H -ATOM 3281 CB GLU 205 29.726 37.937 43.227 0.00 0.00 C -ATOM 3282 HB2 GLU 205 29.096 37.243 42.671 0.00 0.00 H -ATOM 3283 HB3 GLU 205 30.321 38.518 42.523 0.00 0.00 H -ATOM 3284 CG GLU 205 30.789 37.135 43.958 0.00 0.00 C -ATOM 3285 HG2 GLU 205 31.357 37.816 44.592 0.00 0.00 H -ATOM 3286 HG3 GLU 205 30.362 36.449 44.689 0.00 0.00 H -ATOM 3287 CD GLU 205 31.755 36.289 43.033 0.00 0.00 C -ATOM 3288 OE1 GLU 205 31.332 35.252 42.464 0.00 0.00 O -ATOM 3289 OE2 GLU 205 32.845 36.832 42.774 0.00 0.00 O -ATOM 3290 C GLU 205 28.059 39.903 43.241 0.00 0.00 C -ATOM 3291 O GLU 205 28.481 41.040 43.042 0.00 0.00 O -ATOM 3292 N LEU 206 26.901 39.447 42.778 0.00 0.00 N -ATOM 3293 H LEU 206 26.599 38.495 42.930 0.00 0.00 H -ATOM 3294 CA LEU 206 26.011 40.408 42.078 0.00 0.00 C -ATOM 3295 HA LEU 206 26.556 40.848 41.243 0.00 0.00 H -ATOM 3296 CB LEU 206 24.736 39.655 41.500 0.00 0.00 C -ATOM 3297 HB2 LEU 206 24.487 38.934 42.278 0.00 0.00 H -ATOM 3298 HB3 LEU 206 23.883 40.331 41.454 0.00 0.00 H -ATOM 3299 CG LEU 206 24.976 39.071 40.140 0.00 0.00 C -ATOM 3300 HG LEU 206 25.036 39.779 39.313 0.00 0.00 H -ATOM 3301 CD1 LEU 206 26.189 38.141 39.995 0.00 0.00 C -ATOM 3302 HD11 LEU 206 26.209 37.548 39.081 0.00 0.00 H -ATOM 3303 HD12 LEU 206 27.140 38.663 39.885 0.00 0.00 H -ATOM 3304 HD13 LEU 206 26.280 37.419 40.806 0.00 0.00 H -ATOM 3305 CD2 LEU 206 23.763 38.184 39.809 0.00 0.00 C -ATOM 3306 HD21 LEU 206 24.037 37.643 38.903 0.00 0.00 H -ATOM 3307 HD22 LEU 206 23.562 37.499 40.632 0.00 0.00 H -ATOM 3308 HD23 LEU 206 22.849 38.742 39.602 0.00 0.00 H -ATOM 3309 C LEU 206 25.561 41.542 42.928 0.00 0.00 C -ATOM 3310 O LEU 206 25.712 42.710 42.499 0.00 0.00 O -ATOM 3311 N LEU 207 25.064 41.272 44.183 0.00 0.00 N -ATOM 3312 H LEU 207 24.874 40.313 44.437 0.00 0.00 H -ATOM 3313 CA LEU 207 24.523 42.319 45.011 0.00 0.00 C -ATOM 3314 HA LEU 207 23.932 43.008 44.408 0.00 0.00 H -ATOM 3315 CB LEU 207 23.708 41.680 46.209 0.00 0.00 C -ATOM 3316 HB2 LEU 207 24.334 40.882 46.609 0.00 0.00 H -ATOM 3317 HB3 LEU 207 23.378 42.441 46.916 0.00 0.00 H -ATOM 3318 CG LEU 207 22.415 40.962 45.760 0.00 0.00 C -ATOM 3319 HG LEU 207 22.586 40.573 44.756 0.00 0.00 H -ATOM 3320 CD1 LEU 207 21.987 39.892 46.790 0.00 0.00 C -ATOM 3321 HD11 LEU 207 21.199 39.204 46.483 0.00 0.00 H -ATOM 3322 HD12 LEU 207 22.847 39.253 46.990 0.00 0.00 H -ATOM 3323 HD13 LEU 207 21.738 40.366 47.739 0.00 0.00 H -ATOM 3324 CD2 LEU 207 21.256 41.865 45.592 0.00 0.00 C -ATOM 3325 HD21 LEU 207 21.070 42.240 46.598 0.00 0.00 H -ATOM 3326 HD22 LEU 207 21.475 42.696 44.921 0.00 0.00 H -ATOM 3327 HD23 LEU 207 20.441 41.245 45.219 0.00 0.00 H -ATOM 3328 C LEU 207 25.573 43.165 45.728 0.00 0.00 C -ATOM 3329 O LEU 207 25.224 44.371 45.894 0.00 0.00 O -ATOM 3330 N THR 208 26.852 42.702 45.635 0.00 0.00 N -ATOM 3331 H THR 208 27.041 41.743 45.382 0.00 0.00 H -ATOM 3332 CA THR 208 28.048 43.589 45.897 0.00 0.00 C -ATOM 3333 HA THR 208 27.768 44.449 46.505 0.00 0.00 H -ATOM 3334 CB THR 208 29.230 42.965 46.696 0.00 0.00 C -ATOM 3335 HB THR 208 30.052 43.664 46.848 0.00 0.00 H -ATOM 3336 CG2 THR 208 28.840 42.466 48.087 0.00 0.00 C -ATOM 3337 HG21 THR 208 29.700 41.954 48.519 0.00 0.00 H -ATOM 3338 HG22 THR 208 28.569 43.272 48.769 0.00 0.00 H -ATOM 3339 HG23 THR 208 28.003 41.772 48.169 0.00 0.00 H -ATOM 3340 OG1 THR 208 29.716 41.777 45.993 0.00 0.00 O -ATOM 3341 HG1 THR 208 29.062 41.110 46.213 0.00 0.00 H -ATOM 3342 C THR 208 28.651 44.250 44.645 0.00 0.00 C -ATOM 3343 O THR 208 29.741 44.860 44.753 0.00 0.00 O -ATOM 3344 N HIE 209 28.050 44.103 43.479 0.00 0.00 N -ATOM 3345 H HIE 209 27.194 43.568 43.458 0.00 0.00 H -ATOM 3346 CA HIE 209 28.713 44.581 42.233 0.00 0.00 C -ATOM 3347 HA HIE 209 28.168 44.161 41.388 0.00 0.00 H -ATOM 3348 CB HIE 209 28.421 46.123 42.156 0.00 0.00 C -ATOM 3349 HB2 HIE 209 29.155 46.642 42.772 0.00 0.00 H -ATOM 3350 HB3 HIE 209 28.718 46.399 41.144 0.00 0.00 H -ATOM 3351 CG HIE 209 27.000 46.565 42.257 0.00 0.00 C -ATOM 3352 ND1 HIE 209 26.657 47.875 42.456 0.00 0.00 N -ATOM 3353 CE1 HIE 209 25.274 48.020 42.241 0.00 0.00 C -ATOM 3354 HE1 HIE 209 24.639 48.894 42.226 0.00 0.00 H -ATOM 3355 NE2 HIE 209 24.817 46.788 41.941 0.00 0.00 N -ATOM 3356 HE2 HIE 209 23.856 46.605 41.689 0.00 0.00 H -ATOM 3357 CD2 HIE 209 25.870 45.895 41.883 0.00 0.00 C -ATOM 3358 HD2 HIE 209 25.917 44.865 41.562 0.00 0.00 H -ATOM 3359 C HIE 209 30.279 44.247 42.072 0.00 0.00 C -ATOM 3360 O HIE 209 31.076 45.089 41.693 0.00 0.00 O -ATOM 3361 N CYS 210 30.569 42.973 42.333 0.00 0.00 N -ATOM 3362 H CYS 210 29.750 42.427 42.558 0.00 0.00 H -ATOM 3363 CA CYS 210 31.766 42.198 42.227 0.00 0.00 C -ATOM 3364 HA CYS 210 31.693 41.344 42.901 0.00 0.00 H -ATOM 3365 CB CYS 210 31.780 41.615 40.806 0.00 0.00 C -ATOM 3366 HB2 CYS 210 31.704 42.481 40.149 0.00 0.00 H -ATOM 3367 HB3 CYS 210 32.720 41.140 40.527 0.00 0.00 H -ATOM 3368 SG CYS 210 30.477 40.481 40.453 0.00 0.00 S -ATOM 3369 HG CYS 210 31.249 39.432 40.753 0.00 0.00 H -ATOM 3370 C CYS 210 32.972 42.910 42.704 0.00 0.00 C -ATOM 3371 O CYS 210 34.056 42.772 42.127 0.00 0.00 O -ATOM 3372 N ASP 211 32.772 43.808 43.680 0.00 0.00 N -ATOM 3373 H ASP 211 31.814 44.075 43.856 0.00 0.00 H -ATOM 3374 CA ASP 211 33.898 44.460 44.449 0.00 0.00 C -ATOM 3375 HA ASP 211 34.355 45.122 43.714 0.00 0.00 H -ATOM 3376 CB ASP 211 33.287 45.362 45.466 0.00 0.00 C -ATOM 3377 HB2 ASP 211 32.621 46.088 44.999 0.00 0.00 H -ATOM 3378 HB3 ASP 211 32.684 44.813 46.188 0.00 0.00 H -ATOM 3379 CG ASP 211 34.334 46.093 46.290 0.00 0.00 C -ATOM 3380 OD1 ASP 211 33.899 46.864 47.129 0.00 0.00 O -ATOM 3381 OD2 ASP 211 35.533 45.889 46.126 0.00 0.00 O -ATOM 3382 C ASP 211 34.929 43.353 44.920 0.00 0.00 C -ATOM 3383 O ASP 211 34.567 42.647 45.905 0.00 0.00 O -ATOM 3384 N SER 212 36.164 43.267 44.401 0.00 0.00 N -ATOM 3385 H SER 212 36.299 43.841 43.581 0.00 0.00 H -ATOM 3386 CA SER 212 37.369 42.606 44.886 0.00 0.00 C -ATOM 3387 HA SER 212 37.279 41.521 44.847 0.00 0.00 H -ATOM 3388 CB SER 212 38.630 43.050 44.163 0.00 0.00 C -ATOM 3389 HB2 SER 212 39.572 42.562 44.413 0.00 0.00 H -ATOM 3390 HB3 SER 212 38.465 42.858 43.103 0.00 0.00 H -ATOM 3391 OG SER 212 38.914 44.445 44.485 0.00 0.00 O -ATOM 3392 HG SER 212 38.360 45.009 43.940 0.00 0.00 H -ATOM 3393 C SER 212 37.564 42.815 46.431 0.00 0.00 C -ATOM 3394 O SER 212 37.942 41.893 47.128 0.00 0.00 O -ATOM 3395 N SER 213 37.239 43.962 47.019 0.00 0.00 N -ATOM 3396 H SER 213 36.922 44.730 46.444 0.00 0.00 H -ATOM 3397 CA SER 213 37.603 44.314 48.460 0.00 0.00 C -ATOM 3398 HA SER 213 38.627 43.969 48.602 0.00 0.00 H -ATOM 3399 CB SER 213 37.498 45.851 48.626 0.00 0.00 C -ATOM 3400 HB2 SER 213 38.024 46.180 49.522 0.00 0.00 H -ATOM 3401 HB3 SER 213 37.885 46.431 47.788 0.00 0.00 H -ATOM 3402 OG SER 213 36.051 46.100 48.852 0.00 0.00 O -ATOM 3403 HG SER 213 35.704 46.204 47.963 0.00 0.00 H -ATOM 3404 C SER 213 36.822 43.606 49.528 0.00 0.00 C -ATOM 3405 O SER 213 37.322 43.466 50.606 0.00 0.00 O -ATOM 3406 N GLN 214 35.675 43.150 49.116 0.00 0.00 N -ATOM 3407 H GLN 214 35.455 43.279 48.139 0.00 0.00 H -ATOM 3408 CA GLN 214 34.667 42.444 49.914 0.00 0.00 C -ATOM 3409 HA GLN 214 35.036 41.987 50.833 0.00 0.00 H -ATOM 3410 CB GLN 214 33.593 43.398 50.259 0.00 0.00 C -ATOM 3411 HB2 GLN 214 32.829 42.865 50.825 0.00 0.00 H -ATOM 3412 HB3 GLN 214 33.977 44.176 50.920 0.00 0.00 H -ATOM 3413 CG GLN 214 32.868 44.031 49.021 0.00 0.00 C -ATOM 3414 HG2 GLN 214 33.610 44.656 48.524 0.00 0.00 H -ATOM 3415 HG3 GLN 214 32.493 43.184 48.446 0.00 0.00 H -ATOM 3416 CD GLN 214 31.650 44.896 49.302 0.00 0.00 C -ATOM 3417 OE1 GLN 214 30.984 44.712 50.285 0.00 0.00 O -ATOM 3418 NE2 GLN 214 31.257 45.785 48.427 0.00 0.00 N -ATOM 3419 HE21 GLN 214 31.896 46.130 47.724 0.00 0.00 H -ATOM 3420 HE22 GLN 214 30.460 46.294 48.780 0.00 0.00 H -ATOM 3421 C GLN 214 34.183 41.182 49.262 0.00 0.00 C -ATOM 3422 O GLN 214 33.132 40.719 49.664 0.00 0.00 O -ATOM 3423 N SER 215 34.932 40.717 48.248 0.00 0.00 N -ATOM 3424 H SER 215 35.856 41.122 48.209 0.00 0.00 H -ATOM 3425 CA SER 215 34.629 39.477 47.520 0.00 0.00 C -ATOM 3426 HA SER 215 33.737 39.681 46.928 0.00 0.00 H -ATOM 3427 CB SER 215 35.681 39.317 46.412 0.00 0.00 C -ATOM 3428 HB2 SER 215 35.406 38.436 45.832 0.00 0.00 H -ATOM 3429 HB3 SER 215 35.686 40.209 45.786 0.00 0.00 H -ATOM 3430 OG SER 215 36.971 39.118 46.946 0.00 0.00 O -ATOM 3431 HG SER 215 37.355 39.992 47.043 0.00 0.00 H -ATOM 3432 C SER 215 34.615 38.203 48.436 0.00 0.00 C -ATOM 3433 O SER 215 35.249 38.147 49.512 0.00 0.00 O -ATOM 3434 N PRO 216 33.968 37.088 47.957 0.00 0.00 N -ATOM 3435 CD PRO 216 33.169 36.913 46.727 0.00 0.00 C -ATOM 3436 HD2 PRO 216 33.790 36.729 45.851 0.00 0.00 H -ATOM 3437 HD3 PRO 216 32.619 37.832 46.523 0.00 0.00 H -ATOM 3438 CG PRO 216 32.281 35.704 47.004 0.00 0.00 C -ATOM 3439 HG2 PRO 216 31.952 35.265 46.062 0.00 0.00 H -ATOM 3440 HG3 PRO 216 31.318 36.052 47.378 0.00 0.00 H -ATOM 3441 CB PRO 216 33.087 34.818 47.960 0.00 0.00 C -ATOM 3442 HB2 PRO 216 33.688 34.110 47.388 0.00 0.00 H -ATOM 3443 HB3 PRO 216 32.553 34.224 48.702 0.00 0.00 H -ATOM 3444 CA PRO 216 33.892 35.883 48.833 0.00 0.00 C -ATOM 3445 HA PRO 216 33.308 36.194 49.699 0.00 0.00 H -ATOM 3446 C PRO 216 35.199 35.385 49.428 0.00 0.00 C -ATOM 3447 O PRO 216 35.178 35.305 50.609 0.00 0.00 O -ATOM 3448 N PRO 217 36.288 35.113 48.739 0.00 0.00 N -ATOM 3449 CD PRO 217 36.489 35.208 47.277 0.00 0.00 C -ATOM 3450 HD2 PRO 217 36.780 36.197 46.923 0.00 0.00 H -ATOM 3451 HD3 PRO 217 35.590 34.915 46.735 0.00 0.00 H -ATOM 3452 CG PRO 217 37.610 34.266 46.919 0.00 0.00 C -ATOM 3453 HG2 PRO 217 38.157 34.445 45.993 0.00 0.00 H -ATOM 3454 HG3 PRO 217 37.217 33.250 46.966 0.00 0.00 H -ATOM 3455 CB PRO 217 38.525 34.447 48.077 0.00 0.00 C -ATOM 3456 HB2 PRO 217 39.181 35.312 47.974 0.00 0.00 H -ATOM 3457 HB3 PRO 217 38.957 33.463 48.258 0.00 0.00 H -ATOM 3458 CA PRO 217 37.571 34.654 49.292 0.00 0.00 C -ATOM 3459 HA PRO 217 37.407 33.672 49.736 0.00 0.00 H -ATOM 3460 C PRO 217 38.239 35.587 50.241 0.00 0.00 C -ATOM 3461 O PRO 217 38.557 35.109 51.352 0.00 0.00 O -ATOM 3462 N THR 218 38.413 36.897 49.948 0.00 0.00 N -ATOM 3463 H THR 218 38.247 37.225 49.007 0.00 0.00 H -ATOM 3464 CA THR 218 38.983 37.942 50.782 0.00 0.00 C -ATOM 3465 HA THR 218 40.036 37.685 50.906 0.00 0.00 H -ATOM 3466 CB THR 218 38.859 39.300 50.027 0.00 0.00 C -ATOM 3467 HB THR 218 37.823 39.542 49.786 0.00 0.00 H -ATOM 3468 CG2 THR 218 39.347 40.490 50.836 0.00 0.00 C -ATOM 3469 HG21 THR 218 38.627 40.747 51.613 0.00 0.00 H -ATOM 3470 HG22 THR 218 40.292 40.323 51.352 0.00 0.00 H -ATOM 3471 HG23 THR 218 39.435 41.322 50.138 0.00 0.00 H -ATOM 3472 OG1 THR 218 39.631 39.201 48.818 0.00 0.00 O -ATOM 3473 HG1 THR 218 40.546 39.079 49.083 0.00 0.00 H -ATOM 3474 C THR 218 38.189 37.973 52.131 0.00 0.00 C -ATOM 3475 O THR 218 38.725 38.304 53.215 0.00 0.00 O -ATOM 3476 N LYS 219 36.817 37.797 52.021 0.00 0.00 N -ATOM 3477 H LYS 219 36.433 37.764 51.088 0.00 0.00 H -ATOM 3478 CA LYS 219 35.908 37.786 53.162 0.00 0.00 C -ATOM 3479 HA LYS 219 36.124 38.638 53.806 0.00 0.00 H -ATOM 3480 CB LYS 219 34.402 37.892 52.796 0.00 0.00 C -ATOM 3481 HB2 LYS 219 34.165 37.307 51.908 0.00 0.00 H -ATOM 3482 HB3 LYS 219 33.844 37.417 53.603 0.00 0.00 H -ATOM 3483 CG LYS 219 33.939 39.302 52.691 0.00 0.00 C -ATOM 3484 HG2 LYS 219 34.594 39.865 52.027 0.00 0.00 H -ATOM 3485 HG3 LYS 219 32.927 39.161 52.313 0.00 0.00 H -ATOM 3486 CD LYS 219 33.789 40.037 53.997 0.00 0.00 C -ATOM 3487 HD2 LYS 219 33.213 39.456 54.717 0.00 0.00 H -ATOM 3488 HD3 LYS 219 34.787 40.187 54.408 0.00 0.00 H -ATOM 3489 CE LYS 219 33.046 41.373 53.705 0.00 0.00 C -ATOM 3490 HE2 LYS 219 33.568 41.954 52.944 0.00 0.00 H -ATOM 3491 HE3 LYS 219 32.078 41.113 53.276 0.00 0.00 H -ATOM 3492 NZ LYS 219 32.749 42.223 54.840 0.00 0.00 N -ATOM 3493 HZ1 LYS 219 33.572 42.214 55.426 0.00 0.00 H -ATOM 3494 HZ2 LYS 219 32.493 43.173 54.609 0.00 0.00 H -ATOM 3495 HZ3 LYS 219 32.047 41.696 55.338 0.00 0.00 H -ATOM 3496 C LYS 219 36.160 36.560 54.005 0.00 0.00 C -ATOM 3497 O LYS 219 36.248 36.782 55.186 0.00 0.00 O -ATOM 3498 N PHE 220 36.334 35.348 53.486 0.00 0.00 N -ATOM 3499 H PHE 220 36.318 35.237 52.482 0.00 0.00 H -ATOM 3500 CA PHE 220 36.510 34.172 54.359 0.00 0.00 C -ATOM 3501 HA PHE 220 35.899 34.256 55.258 0.00 0.00 H -ATOM 3502 CB PHE 220 36.144 32.952 53.582 0.00 0.00 C -ATOM 3503 HB2 PHE 220 36.729 32.972 52.663 0.00 0.00 H -ATOM 3504 HB3 PHE 220 36.406 32.123 54.240 0.00 0.00 H -ATOM 3505 CG PHE 220 34.694 32.660 53.342 0.00 0.00 C -ATOM 3506 CD1 PHE 220 33.858 32.474 54.486 0.00 0.00 C -ATOM 3507 HD1 PHE 220 34.242 32.558 55.492 0.00 0.00 H -ATOM 3508 CE1 PHE 220 32.531 32.166 54.237 0.00 0.00 C -ATOM 3509 HE1 PHE 220 31.872 31.918 55.055 0.00 0.00 H -ATOM 3510 CZ PHE 220 31.941 32.179 52.975 0.00 0.00 C -ATOM 3511 HZ PHE 220 30.891 32.030 52.771 0.00 0.00 H -ATOM 3512 CE2 PHE 220 32.786 32.422 51.847 0.00 0.00 C -ATOM 3513 HE2 PHE 220 32.336 32.428 50.865 0.00 0.00 H -ATOM 3514 CD2 PHE 220 34.157 32.670 52.045 0.00 0.00 C -ATOM 3515 HD2 PHE 220 34.758 32.673 51.148 0.00 0.00 H -ATOM 3516 C PHE 220 37.933 34.072 54.849 0.00 0.00 C -ATOM 3517 O PHE 220 38.191 33.466 55.866 0.00 0.00 O -ATOM 3518 N LEU 221 38.866 34.699 54.147 0.00 0.00 N -ATOM 3519 H LEU 221 38.579 35.381 53.459 0.00 0.00 H -ATOM 3520 CA LEU 221 40.294 34.746 54.594 0.00 0.00 C -ATOM 3521 HA LEU 221 40.704 33.750 54.759 0.00 0.00 H -ATOM 3522 CB LEU 221 41.062 35.362 53.380 0.00 0.00 C -ATOM 3523 HB2 LEU 221 40.429 36.093 52.877 0.00 0.00 H -ATOM 3524 HB3 LEU 221 41.919 35.940 53.725 0.00 0.00 H -ATOM 3525 CG LEU 221 41.655 34.313 52.438 0.00 0.00 C -ATOM 3526 HG LEU 221 40.940 33.534 52.173 0.00 0.00 H -ATOM 3527 CD1 LEU 221 41.888 35.045 51.094 0.00 0.00 C -ATOM 3528 HD11 LEU 221 40.933 35.346 50.664 0.00 0.00 H -ATOM 3529 HD12 LEU 221 42.592 35.855 51.285 0.00 0.00 H -ATOM 3530 HD13 LEU 221 42.415 34.386 50.404 0.00 0.00 H -ATOM 3531 CD2 LEU 221 42.917 33.753 53.090 0.00 0.00 C -ATOM 3532 HD21 LEU 221 43.506 33.148 52.400 0.00 0.00 H -ATOM 3533 HD22 LEU 221 43.642 34.501 53.411 0.00 0.00 H -ATOM 3534 HD23 LEU 221 42.697 33.065 53.906 0.00 0.00 H -ATOM 3535 C LEU 221 40.597 35.556 55.859 0.00 0.00 C -ATOM 3536 O LEU 221 41.493 35.155 56.593 0.00 0.00 O -ATOM 3537 N GLU 222 39.721 36.500 56.183 0.00 0.00 N -ATOM 3538 H GLU 222 39.028 36.762 55.497 0.00 0.00 H -ATOM 3539 CA GLU 222 39.720 37.281 57.432 0.00 0.00 C -ATOM 3540 HA GLU 222 40.734 37.634 57.620 0.00 0.00 H -ATOM 3541 CB GLU 222 38.838 38.548 57.243 0.00 0.00 C -ATOM 3542 HB2 GLU 222 39.140 38.994 56.295 0.00 0.00 H -ATOM 3543 HB3 GLU 222 37.826 38.220 57.006 0.00 0.00 H -ATOM 3544 CG GLU 222 38.944 39.575 58.369 0.00 0.00 C -ATOM 3545 HG2 GLU 222 38.503 39.209 59.296 0.00 0.00 H -ATOM 3546 HG3 GLU 222 40.012 39.699 58.545 0.00 0.00 H -ATOM 3547 CD GLU 222 38.340 40.954 57.900 0.00 0.00 C -ATOM 3548 OE1 GLU 222 38.470 41.921 58.740 0.00 0.00 O -ATOM 3549 OE2 GLU 222 37.710 41.106 56.852 0.00 0.00 O -ATOM 3550 C GLU 222 39.301 36.436 58.545 0.00 0.00 C -ATOM 3551 O GLU 222 39.810 36.627 59.612 0.00 0.00 O -ATOM 3552 N LEU 223 38.342 35.501 58.350 0.00 0.00 N -ATOM 3553 H LEU 223 38.106 35.240 57.403 0.00 0.00 H -ATOM 3554 CA LEU 223 37.824 34.611 59.441 0.00 0.00 C -ATOM 3555 HA LEU 223 37.807 35.177 60.372 0.00 0.00 H -ATOM 3556 CB LEU 223 36.468 34.092 58.946 0.00 0.00 C -ATOM 3557 HB2 LEU 223 36.570 33.564 57.998 0.00 0.00 H -ATOM 3558 HB3 LEU 223 36.159 33.402 59.731 0.00 0.00 H -ATOM 3559 CG LEU 223 35.365 35.164 58.754 0.00 0.00 C -ATOM 3560 HG LEU 223 35.612 35.955 58.045 0.00 0.00 H -ATOM 3561 CD1 LEU 223 34.149 34.612 58.033 0.00 0.00 C -ATOM 3562 HD11 LEU 223 33.165 34.978 58.325 0.00 0.00 H -ATOM 3563 HD12 LEU 223 34.240 34.658 56.948 0.00 0.00 H -ATOM 3564 HD13 LEU 223 34.051 33.563 58.314 0.00 0.00 H -ATOM 3565 CD2 LEU 223 35.077 35.702 60.143 0.00 0.00 C -ATOM 3566 HD21 LEU 223 35.020 34.888 60.866 0.00 0.00 H -ATOM 3567 HD22 LEU 223 35.786 36.452 60.494 0.00 0.00 H -ATOM 3568 HD23 LEU 223 34.139 36.236 59.989 0.00 0.00 H -ATOM 3569 C LEU 223 38.732 33.411 59.609 0.00 0.00 C -ATOM 3570 O LEU 223 39.027 33.012 60.751 0.00 0.00 O -ATOM 3571 N ILE 224 39.264 32.785 58.531 0.00 0.00 N -ATOM 3572 H ILE 224 38.930 33.092 57.628 0.00 0.00 H -ATOM 3573 CA ILE 224 40.269 31.718 58.510 0.00 0.00 C -ATOM 3574 HA ILE 224 39.922 30.889 59.127 0.00 0.00 H -ATOM 3575 CB ILE 224 40.517 31.362 57.001 0.00 0.00 C -ATOM 3576 HB ILE 224 40.685 32.315 56.499 0.00 0.00 H -ATOM 3577 CG2 ILE 224 41.810 30.573 56.742 0.00 0.00 C -ATOM 3578 HG21 ILE 224 42.040 30.601 55.677 0.00 0.00 H -ATOM 3579 HG22 ILE 224 42.650 31.019 57.275 0.00 0.00 H -ATOM 3580 HG23 ILE 224 41.699 29.515 56.978 0.00 0.00 H -ATOM 3581 CG1 ILE 224 39.241 30.642 56.517 0.00 0.00 C -ATOM 3582 HG12 ILE 224 39.037 29.775 57.146 0.00 0.00 H -ATOM 3583 HG13 ILE 224 38.398 31.306 56.710 0.00 0.00 H -ATOM 3584 CD1 ILE 224 39.276 30.369 55.046 0.00 0.00 C -ATOM 3585 HD11 ILE 224 38.247 30.344 54.688 0.00 0.00 H -ATOM 3586 HD12 ILE 224 39.846 31.071 54.438 0.00 0.00 H -ATOM 3587 HD13 ILE 224 39.809 29.453 54.790 0.00 0.00 H -ATOM 3588 C ILE 224 41.479 32.196 59.314 0.00 0.00 C -ATOM 3589 O ILE 224 42.006 31.530 60.213 0.00 0.00 O -ATOM 3590 N GLY 225 41.971 33.425 59.034 0.00 0.00 N -ATOM 3591 H GLY 225 41.341 34.008 58.500 0.00 0.00 H -ATOM 3592 CA GLY 225 43.235 34.054 59.556 0.00 0.00 C -ATOM 3593 HA2 GLY 225 43.111 35.100 59.275 0.00 0.00 H -ATOM 3594 HA3 GLY 225 43.369 33.963 60.634 0.00 0.00 H -ATOM 3595 C GLY 225 44.564 33.736 58.956 0.00 0.00 C -ATOM 3596 O GLY 225 44.711 32.810 58.148 0.00 0.00 O -ATOM 3597 N ILE 226 45.603 34.448 59.316 0.00 0.00 N -ATOM 3598 H ILE 226 45.399 35.281 59.850 0.00 0.00 H -ATOM 3599 CA ILE 226 46.882 34.546 58.575 0.00 0.00 C -ATOM 3600 HA ILE 226 46.614 34.631 57.521 0.00 0.00 H -ATOM 3601 CB ILE 226 47.708 35.781 58.953 0.00 0.00 C -ATOM 3602 HB ILE 226 47.036 36.623 59.116 0.00 0.00 H -ATOM 3603 CG2 ILE 226 48.461 35.563 60.257 0.00 0.00 C -ATOM 3604 HG21 ILE 226 47.675 35.137 60.881 0.00 0.00 H -ATOM 3605 HG22 ILE 226 49.395 35.000 60.251 0.00 0.00 H -ATOM 3606 HG23 ILE 226 48.803 36.494 60.710 0.00 0.00 H -ATOM 3607 CG1 ILE 226 48.690 36.087 57.819 0.00 0.00 C -ATOM 3608 HG12 ILE 226 49.557 35.427 57.833 0.00 0.00 H -ATOM 3609 HG13 ILE 226 48.108 36.068 56.897 0.00 0.00 H -ATOM 3610 CD1 ILE 226 49.423 37.463 57.973 0.00 0.00 C -ATOM 3611 HD11 ILE 226 50.191 37.369 58.740 0.00 0.00 H -ATOM 3612 HD12 ILE 226 49.863 37.659 56.996 0.00 0.00 H -ATOM 3613 HD13 ILE 226 48.786 38.290 58.285 0.00 0.00 H -ATOM 3614 C ILE 226 47.737 33.298 58.603 0.00 0.00 C -ATOM 3615 O ILE 226 48.466 32.996 57.653 0.00 0.00 O -ATOM 3616 N ALA 227 47.642 32.441 59.652 0.00 0.00 N -ATOM 3617 H ALA 227 47.018 32.665 60.414 0.00 0.00 H -ATOM 3618 CA ALA 227 48.621 31.409 60.014 0.00 0.00 C -ATOM 3619 HA ALA 227 49.411 31.500 59.269 0.00 0.00 H -ATOM 3620 CB ALA 227 49.246 31.794 61.448 0.00 0.00 C -ATOM 3621 HB1 ALA 227 49.806 30.916 61.773 0.00 0.00 H -ATOM 3622 HB2 ALA 227 49.937 32.628 61.330 0.00 0.00 H -ATOM 3623 HB3 ALA 227 48.451 32.043 62.151 0.00 0.00 H -ATOM 3624 C ALA 227 48.082 29.922 59.892 0.00 0.00 C -ATOM 3625 O ALA 227 48.821 29.040 60.249 0.00 0.00 O -ATOM 3626 N GLN 228 46.955 29.676 59.260 0.00 0.00 N -ATOM 3627 H GLN 228 46.333 30.450 59.075 0.00 0.00 H -ATOM 3628 CA GLN 228 46.373 28.305 59.117 0.00 0.00 C -ATOM 3629 HA GLN 228 46.398 27.771 60.068 0.00 0.00 H -ATOM 3630 CB GLN 228 44.951 28.455 58.589 0.00 0.00 C -ATOM 3631 HB2 GLN 228 44.970 28.846 57.572 0.00 0.00 H -ATOM 3632 HB3 GLN 228 44.523 27.453 58.550 0.00 0.00 H -ATOM 3633 CG GLN 228 44.140 29.316 59.541 0.00 0.00 C -ATOM 3634 HG2 GLN 228 44.432 30.342 59.319 0.00 0.00 H -ATOM 3635 HG3 GLN 228 43.075 29.212 59.335 0.00 0.00 H -ATOM 3636 CD GLN 228 44.219 29.025 61.040 0.00 0.00 C -ATOM 3637 OE1 GLN 228 44.629 28.012 61.581 0.00 0.00 O -ATOM 3638 NE2 GLN 228 43.581 29.827 61.806 0.00 0.00 N -ATOM 3639 HE21 GLN 228 43.087 30.567 61.327 0.00 0.00 H -ATOM 3640 HE22 GLN 228 43.376 29.543 62.753 0.00 0.00 H -ATOM 3641 C GLN 228 47.027 27.324 58.121 0.00 0.00 C -ATOM 3642 O GLN 228 47.247 26.124 58.351 0.00 0.00 O -ATOM 3643 N GLY 229 47.522 27.854 56.979 0.00 0.00 N -ATOM 3644 H GLY 229 47.447 28.835 56.751 0.00 0.00 H -ATOM 3645 CA GLY 229 48.553 27.199 56.119 0.00 0.00 C -ATOM 3646 HA2 GLY 229 48.972 27.914 55.411 0.00 0.00 H -ATOM 3647 HA3 GLY 229 49.284 26.711 56.765 0.00 0.00 H -ATOM 3648 C GLY 229 47.902 26.022 55.338 0.00 0.00 C -ATOM 3649 O GLY 229 46.743 26.092 54.909 0.00 0.00 O -ATOM 3650 N GLN 230 48.583 24.881 55.328 0.00 0.00 N -ATOM 3651 H GLN 230 49.465 24.830 55.819 0.00 0.00 H -ATOM 3652 CA GLN 230 47.993 23.581 54.841 0.00 0.00 C -ATOM 3653 HA GLN 230 47.741 23.614 53.781 0.00 0.00 H -ATOM 3654 CB GLN 230 48.935 22.438 55.049 0.00 0.00 C -ATOM 3655 HB2 GLN 230 49.128 22.161 56.085 0.00 0.00 H -ATOM 3656 HB3 GLN 230 48.682 21.465 54.627 0.00 0.00 H -ATOM 3657 CG GLN 230 50.298 22.819 54.375 0.00 0.00 C -ATOM 3658 HG2 GLN 230 50.214 23.166 53.346 0.00 0.00 H -ATOM 3659 HG3 GLN 230 50.809 23.606 54.929 0.00 0.00 H -ATOM 3660 CD GLN 230 51.264 21.651 54.317 0.00 0.00 C -ATOM 3661 OE1 GLN 230 50.910 20.543 54.087 0.00 0.00 O -ATOM 3662 NE2 GLN 230 52.558 21.890 54.519 0.00 0.00 N -ATOM 3663 HE21 GLN 230 52.957 22.777 54.789 0.00 0.00 H -ATOM 3664 HE22 GLN 230 53.152 21.087 54.365 0.00 0.00 H -ATOM 3665 C GLN 230 46.674 23.113 55.518 0.00 0.00 C -ATOM 3666 O GLN 230 45.949 22.259 55.082 0.00 0.00 O -ATOM 3667 N MET 231 46.287 23.746 56.606 0.00 0.00 N -ATOM 3668 H MET 231 46.872 24.541 56.817 0.00 0.00 H -ATOM 3669 CA MET 231 44.877 23.583 57.162 0.00 0.00 C -ATOM 3670 HA MET 231 44.521 22.557 57.063 0.00 0.00 H -ATOM 3671 CB MET 231 44.854 23.834 58.684 0.00 0.00 C -ATOM 3672 HB2 MET 231 45.052 24.889 58.870 0.00 0.00 H -ATOM 3673 HB3 MET 231 43.864 23.621 59.086 0.00 0.00 H -ATOM 3674 CG MET 231 45.800 22.922 59.478 0.00 0.00 C -ATOM 3675 HG2 MET 231 45.359 21.947 59.271 0.00 0.00 H -ATOM 3676 HG3 MET 231 46.770 22.846 58.987 0.00 0.00 H -ATOM 3677 SD MET 231 46.184 23.114 61.261 0.00 0.00 S -ATOM 3678 CE MET 231 46.917 24.751 61.135 0.00 0.00 C -ATOM 3679 HE1 MET 231 47.794 24.690 60.490 0.00 0.00 H -ATOM 3680 HE2 MET 231 46.196 25.440 60.694 0.00 0.00 H -ATOM 3681 HE3 MET 231 47.381 25.030 62.081 0.00 0.00 H -ATOM 3682 C MET 231 43.862 24.544 56.579 0.00 0.00 C -ATOM 3683 O MET 231 42.751 24.701 57.184 0.00 0.00 O -ATOM 3684 N THR 232 44.124 25.215 55.458 0.00 0.00 N -ATOM 3685 H THR 232 45.004 25.185 54.962 0.00 0.00 H -ATOM 3686 CA THR 232 43.157 26.284 54.994 0.00 0.00 C -ATOM 3687 HA THR 232 43.148 27.010 55.808 0.00 0.00 H -ATOM 3688 CB THR 232 43.753 26.947 53.694 0.00 0.00 C -ATOM 3689 HB THR 232 44.255 26.218 53.058 0.00 0.00 H -ATOM 3690 CG2 THR 232 42.836 27.730 52.723 0.00 0.00 C -ATOM 3691 HG21 THR 232 41.950 27.182 52.403 0.00 0.00 H -ATOM 3692 HG22 THR 232 42.487 28.685 53.115 0.00 0.00 H -ATOM 3693 HG23 THR 232 43.367 27.998 51.809 0.00 0.00 H -ATOM 3694 OG1 THR 232 44.722 27.824 53.993 0.00 0.00 O -ATOM 3695 HG1 THR 232 45.587 27.407 54.010 0.00 0.00 H -ATOM 3696 C THR 232 41.767 25.660 54.781 0.00 0.00 C -ATOM 3697 O THR 232 40.746 26.370 55.073 0.00 0.00 O -ATOM 3698 N VAL 233 41.689 24.453 54.172 0.00 0.00 N -ATOM 3699 H VAL 233 42.520 23.890 54.060 0.00 0.00 H -ATOM 3700 CA VAL 233 40.391 23.814 53.954 0.00 0.00 C -ATOM 3701 HA VAL 233 39.740 24.478 53.384 0.00 0.00 H -ATOM 3702 CB VAL 233 40.495 22.616 53.080 0.00 0.00 C -ATOM 3703 HB VAL 233 41.209 21.848 53.378 0.00 0.00 H -ATOM 3704 CG1 VAL 233 39.147 21.928 52.817 0.00 0.00 C -ATOM 3705 HG11 VAL 233 38.831 21.410 53.723 0.00 0.00 H -ATOM 3706 HG12 VAL 233 38.415 22.665 52.484 0.00 0.00 H -ATOM 3707 HG13 VAL 233 39.310 21.262 51.970 0.00 0.00 H -ATOM 3708 CG2 VAL 233 41.022 23.125 51.743 0.00 0.00 C -ATOM 3709 HG21 VAL 233 42.064 23.416 51.874 0.00 0.00 H -ATOM 3710 HG22 VAL 233 41.075 22.338 50.991 0.00 0.00 H -ATOM 3711 HG23 VAL 233 40.490 23.964 51.295 0.00 0.00 H -ATOM 3712 C VAL 233 39.701 23.353 55.259 0.00 0.00 C -ATOM 3713 O VAL 233 38.535 23.612 55.316 0.00 0.00 O -ATOM 3714 N LEU 234 40.399 22.869 56.270 0.00 0.00 N -ATOM 3715 H LEU 234 41.361 22.652 56.053 0.00 0.00 H -ATOM 3716 CA LEU 234 39.883 22.410 57.534 0.00 0.00 C -ATOM 3717 HA LEU 234 39.125 21.631 57.456 0.00 0.00 H -ATOM 3718 CB LEU 234 41.062 21.874 58.422 0.00 0.00 C -ATOM 3719 HB2 LEU 234 41.412 20.953 57.956 0.00 0.00 H -ATOM 3720 HB3 LEU 234 41.793 22.677 58.322 0.00 0.00 H -ATOM 3721 CG LEU 234 40.782 21.607 59.833 0.00 0.00 C -ATOM 3722 HG LEU 234 40.441 22.543 60.274 0.00 0.00 H -ATOM 3723 CD1 LEU 234 39.841 20.442 60.028 0.00 0.00 C -ATOM 3724 HD11 LEU 234 38.828 20.743 59.764 0.00 0.00 H -ATOM 3725 HD12 LEU 234 39.984 19.504 59.491 0.00 0.00 H -ATOM 3726 HD13 LEU 234 39.790 20.294 61.107 0.00 0.00 H -ATOM 3727 CD2 LEU 234 42.111 21.171 60.401 0.00 0.00 C -ATOM 3728 HD21 LEU 234 42.014 20.925 61.459 0.00 0.00 H -ATOM 3729 HD22 LEU 234 42.387 20.282 59.835 0.00 0.00 H -ATOM 3730 HD23 LEU 234 42.780 22.002 60.179 0.00 0.00 H -ATOM 3731 C LEU 234 39.272 23.701 58.139 0.00 0.00 C -ATOM 3732 O LEU 234 38.101 23.591 58.513 0.00 0.00 O -ATOM 3733 N ARG 235 39.926 24.885 58.149 0.00 0.00 N -ATOM 3734 H ARG 235 40.801 24.859 57.645 0.00 0.00 H -ATOM 3735 CA ARG 235 39.479 26.064 58.914 0.00 0.00 C -ATOM 3736 HA ARG 235 38.941 25.770 59.816 0.00 0.00 H -ATOM 3737 CB ARG 235 40.690 26.864 59.268 0.00 0.00 C -ATOM 3738 HB2 ARG 235 41.037 27.277 58.321 0.00 0.00 H -ATOM 3739 HB3 ARG 235 40.351 27.716 59.857 0.00 0.00 H -ATOM 3740 CG ARG 235 41.803 26.229 60.116 0.00 0.00 C -ATOM 3741 HG2 ARG 235 41.984 25.198 59.814 0.00 0.00 H -ATOM 3742 HG3 ARG 235 42.716 26.755 59.834 0.00 0.00 H -ATOM 3743 CD ARG 235 41.630 26.354 61.606 0.00 0.00 C -ATOM 3744 HD2 ARG 235 41.735 27.434 61.714 0.00 0.00 H -ATOM 3745 HD3 ARG 235 40.636 25.987 61.859 0.00 0.00 H -ATOM 3746 NE ARG 235 42.669 25.584 62.311 0.00 0.00 N -ATOM 3747 HE ARG 235 43.537 26.053 62.526 0.00 0.00 H -ATOM 3748 CZ ARG 235 42.659 24.369 62.730 0.00 0.00 C -ATOM 3749 NH1 ARG 235 41.627 23.576 62.511 0.00 0.00 N -ATOM 3750 HH11 ARG 235 40.744 23.973 62.222 0.00 0.00 H -ATOM 3751 HH12 ARG 235 41.639 22.605 62.788 0.00 0.00 H -ATOM 3752 NH2 ARG 235 43.713 24.009 63.420 0.00 0.00 N -ATOM 3753 HH21 ARG 235 44.284 24.808 63.652 0.00 0.00 H -ATOM 3754 HH22 ARG 235 43.849 23.086 63.806 0.00 0.00 H -ATOM 3755 C ARG 235 38.368 26.907 58.186 0.00 0.00 C -ATOM 3756 O ARG 235 37.515 27.482 58.844 0.00 0.00 O -ATOM 3757 N LEU 236 38.182 26.729 56.831 0.00 0.00 N -ATOM 3758 H LEU 236 38.907 26.362 56.230 0.00 0.00 H -ATOM 3759 CA LEU 236 37.010 27.022 56.037 0.00 0.00 C -ATOM 3760 HA LEU 236 36.712 28.034 56.311 0.00 0.00 H -ATOM 3761 CB LEU 236 37.412 27.126 54.572 0.00 0.00 C -ATOM 3762 HB2 LEU 236 38.264 27.791 54.427 0.00 0.00 H -ATOM 3763 HB3 LEU 236 37.777 26.162 54.218 0.00 0.00 H -ATOM 3764 CG LEU 236 36.217 27.498 53.573 0.00 0.00 C -ATOM 3765 HG LEU 236 35.387 26.796 53.658 0.00 0.00 H -ATOM 3766 CD1 LEU 236 35.615 28.821 53.957 0.00 0.00 C -ATOM 3767 HD11 LEU 236 35.153 28.678 54.934 0.00 0.00 H -ATOM 3768 HD12 LEU 236 36.298 29.670 53.985 0.00 0.00 H -ATOM 3769 HD13 LEU 236 34.842 29.087 53.236 0.00 0.00 H -ATOM 3770 CD2 LEU 236 36.690 27.554 52.130 0.00 0.00 C -ATOM 3771 HD21 LEU 236 36.788 26.568 51.677 0.00 0.00 H -ATOM 3772 HD22 LEU 236 35.947 28.097 51.545 0.00 0.00 H -ATOM 3773 HD23 LEU 236 37.640 28.088 52.161 0.00 0.00 H -ATOM 3774 C LEU 236 35.845 26.035 56.218 0.00 0.00 C -ATOM 3775 O LEU 236 34.689 26.444 56.393 0.00 0.00 O -ATOM 3776 N THR 237 36.175 24.782 56.376 0.00 0.00 N -ATOM 3777 H THR 237 37.156 24.554 56.304 0.00 0.00 H -ATOM 3778 CA THR 237 35.140 23.734 56.660 0.00 0.00 C -ATOM 3779 HA THR 237 34.309 23.791 55.957 0.00 0.00 H -ATOM 3780 CB THR 237 35.774 22.302 56.686 0.00 0.00 C -ATOM 3781 HB THR 237 36.552 22.226 57.445 0.00 0.00 H -ATOM 3782 CG2 THR 237 34.649 21.233 56.910 0.00 0.00 C -ATOM 3783 HG21 THR 237 34.999 20.245 57.210 0.00 0.00 H -ATOM 3784 HG22 THR 237 33.917 21.541 57.656 0.00 0.00 H -ATOM 3785 HG23 THR 237 34.141 21.117 55.952 0.00 0.00 H -ATOM 3786 OG1 THR 237 36.365 22.029 55.472 0.00 0.00 O -ATOM 3787 HG1 THR 237 37.008 22.720 55.296 0.00 0.00 H -ATOM 3788 C THR 237 34.566 24.032 58.069 0.00 0.00 C -ATOM 3789 O THR 237 33.390 24.240 58.126 0.00 0.00 O -ATOM 3790 N GLU 238 35.438 24.183 59.084 0.00 0.00 N -ATOM 3791 H GLU 238 36.421 24.067 58.886 0.00 0.00 H -ATOM 3792 CA GLU 238 35.081 24.543 60.435 0.00 0.00 C -ATOM 3793 HA GLU 238 34.596 23.642 60.811 0.00 0.00 H -ATOM 3794 CB GLU 238 36.443 24.618 61.289 0.00 0.00 C -ATOM 3795 HB2 GLU 238 37.132 25.278 60.763 0.00 0.00 H -ATOM 3796 HB3 GLU 238 36.200 25.086 62.243 0.00 0.00 H -ATOM 3797 CG GLU 238 37.110 23.241 61.564 0.00 0.00 C -ATOM 3798 HG2 GLU 238 36.356 22.549 61.939 0.00 0.00 H -ATOM 3799 HG3 GLU 238 37.560 22.719 60.719 0.00 0.00 H -ATOM 3800 CD GLU 238 38.331 23.330 62.491 0.00 0.00 C -ATOM 3801 OE1 GLU 238 38.666 22.315 63.146 0.00 0.00 O -ATOM 3802 OE2 GLU 238 38.921 24.400 62.613 0.00 0.00 O -ATOM 3803 C GLU 238 34.108 25.718 60.627 0.00 0.00 C -ATOM 3804 O GLU 238 33.023 25.547 61.262 0.00 0.00 O -ATOM 3805 N LEU 239 34.385 26.824 59.985 0.00 0.00 N -ATOM 3806 H LEU 239 35.195 26.834 59.382 0.00 0.00 H -ATOM 3807 CA LEU 239 33.593 28.019 60.039 0.00 0.00 C -ATOM 3808 HA LEU 239 33.442 28.220 61.099 0.00 0.00 H -ATOM 3809 CB LEU 239 34.377 29.219 59.447 0.00 0.00 C -ATOM 3810 HB2 LEU 239 34.062 30.115 59.981 0.00 0.00 H -ATOM 3811 HB3 LEU 239 35.377 29.104 59.866 0.00 0.00 H -ATOM 3812 CG LEU 239 34.467 29.530 57.887 0.00 0.00 C -ATOM 3813 HG LEU 239 34.632 28.570 57.396 0.00 0.00 H -ATOM 3814 CD1 LEU 239 33.275 30.264 57.281 0.00 0.00 C -ATOM 3815 HD11 LEU 239 33.444 30.398 56.212 0.00 0.00 H -ATOM 3816 HD12 LEU 239 32.426 29.597 57.427 0.00 0.00 H -ATOM 3817 HD13 LEU 239 33.120 31.246 57.729 0.00 0.00 H -ATOM 3818 CD2 LEU 239 35.718 30.367 57.617 0.00 0.00 C -ATOM 3819 HD21 LEU 239 35.495 31.398 57.892 0.00 0.00 H -ATOM 3820 HD22 LEU 239 36.622 29.949 58.061 0.00 0.00 H -ATOM 3821 HD23 LEU 239 35.818 30.378 56.532 0.00 0.00 H -ATOM 3822 C LEU 239 32.275 27.811 59.364 0.00 0.00 C -ATOM 3823 O LEU 239 31.260 28.277 59.864 0.00 0.00 O -ATOM 3824 N LEU 240 32.251 27.044 58.281 0.00 0.00 N -ATOM 3825 H LEU 240 33.119 26.706 57.890 0.00 0.00 H -ATOM 3826 CA LEU 240 30.938 26.748 57.621 0.00 0.00 C -ATOM 3827 HA LEU 240 30.496 27.740 57.528 0.00 0.00 H -ATOM 3828 CB LEU 240 31.163 26.235 56.218 0.00 0.00 C -ATOM 3829 HB2 LEU 240 31.819 25.364 56.235 0.00 0.00 H -ATOM 3830 HB3 LEU 240 30.232 25.836 55.814 0.00 0.00 H -ATOM 3831 CG LEU 240 31.781 27.233 55.172 0.00 0.00 C -ATOM 3832 HG LEU 240 32.663 27.718 55.591 0.00 0.00 H -ATOM 3833 CD1 LEU 240 32.054 26.481 53.893 0.00 0.00 C -ATOM 3834 HD11 LEU 240 31.261 25.783 53.625 0.00 0.00 H -ATOM 3835 HD12 LEU 240 32.240 27.192 53.088 0.00 0.00 H -ATOM 3836 HD13 LEU 240 32.924 25.887 54.174 0.00 0.00 H -ATOM 3837 CD2 LEU 240 30.689 28.231 54.934 0.00 0.00 C -ATOM 3838 HD21 LEU 240 30.973 28.944 54.160 0.00 0.00 H -ATOM 3839 HD22 LEU 240 29.763 27.753 54.616 0.00 0.00 H -ATOM 3840 HD23 LEU 240 30.513 28.893 55.782 0.00 0.00 H -ATOM 3841 C LEU 240 30.055 25.872 58.521 0.00 0.00 C -ATOM 3842 O LEU 240 28.845 26.108 58.785 0.00 0.00 O -ATOM 3843 N GLU 241 30.621 24.808 59.122 0.00 0.00 N -ATOM 3844 H GLU 241 31.564 24.516 58.907 0.00 0.00 H -ATOM 3845 CA GLU 241 29.921 23.929 59.989 0.00 0.00 C -ATOM 3846 HA GLU 241 28.964 23.702 59.519 0.00 0.00 H -ATOM 3847 CB GLU 241 30.804 22.674 60.216 0.00 0.00 C -ATOM 3848 HB2 GLU 241 31.750 22.954 60.680 0.00 0.00 H -ATOM 3849 HB3 GLU 241 30.221 22.115 60.948 0.00 0.00 H -ATOM 3850 CG GLU 241 30.876 21.943 58.840 0.00 0.00 C -ATOM 3851 HG2 GLU 241 29.855 21.988 58.461 0.00 0.00 H -ATOM 3852 HG3 GLU 241 31.584 22.434 58.172 0.00 0.00 H -ATOM 3853 CD GLU 241 31.406 20.480 59.054 0.00 0.00 C -ATOM 3854 OE1 GLU 241 32.324 20.196 59.862 0.00 0.00 O -ATOM 3855 OE2 GLU 241 30.872 19.447 58.478 0.00 0.00 O -ATOM 3856 C GLU 241 29.655 24.593 61.413 0.00 0.00 C -ATOM 3857 O GLU 241 28.783 24.118 62.227 0.00 0.00 O -ATOM 3858 N ARG 242 30.449 25.564 61.831 0.00 0.00 N -ATOM 3859 H ARG 242 31.237 25.754 61.229 0.00 0.00 H -ATOM 3860 CA ARG 242 30.245 26.400 63.077 0.00 0.00 C -ATOM 3861 HA ARG 242 30.005 25.682 63.861 0.00 0.00 H -ATOM 3862 CB ARG 242 31.526 27.117 63.462 0.00 0.00 C -ATOM 3863 HB2 ARG 242 32.385 26.462 63.317 0.00 0.00 H -ATOM 3864 HB3 ARG 242 31.705 27.932 62.760 0.00 0.00 H -ATOM 3865 CG ARG 242 31.614 27.573 64.955 0.00 0.00 C -ATOM 3866 HG2 ARG 242 30.882 28.369 65.097 0.00 0.00 H -ATOM 3867 HG3 ARG 242 31.233 26.758 65.571 0.00 0.00 H -ATOM 3868 CD ARG 242 33.004 27.943 65.362 0.00 0.00 C -ATOM 3869 HD2 ARG 242 32.939 28.347 66.372 0.00 0.00 H -ATOM 3870 HD3 ARG 242 33.687 27.102 65.487 0.00 0.00 H -ATOM 3871 NE ARG 242 33.449 29.018 64.422 0.00 0.00 N -ATOM 3872 HE ARG 242 33.083 29.958 64.398 0.00 0.00 H -ATOM 3873 CZ ARG 242 34.485 28.960 63.554 0.00 0.00 C -ATOM 3874 NH1 ARG 242 35.060 27.807 63.449 0.00 0.00 N -ATOM 3875 HH11 ARG 242 34.767 27.047 64.046 0.00 0.00 H -ATOM 3876 HH12 ARG 242 35.899 27.702 62.896 0.00 0.00 H -ATOM 3877 NH2 ARG 242 34.957 30.052 63.085 0.00 0.00 N -ATOM 3878 HH21 ARG 242 34.415 30.895 63.203 0.00 0.00 H -ATOM 3879 HH22 ARG 242 35.852 30.043 62.617 0.00 0.00 H -ATOM 3880 C ARG 242 29.136 27.436 62.937 0.00 0.00 C -ATOM 3881 O ARG 242 28.683 27.991 63.914 0.00 0.00 O -ATOM 3882 N GLY 243 28.605 27.594 61.697 0.00 0.00 N -ATOM 3883 H GLY 243 29.206 27.268 60.954 0.00 0.00 H -ATOM 3884 CA GLY 243 27.500 28.480 61.314 0.00 0.00 C -ATOM 3885 HA2 GLY 243 26.716 28.004 60.724 0.00 0.00 H -ATOM 3886 HA3 GLY 243 26.933 28.735 62.210 0.00 0.00 H -ATOM 3887 C GLY 243 27.950 29.881 60.869 0.00 0.00 C -ATOM 3888 O GLY 243 27.066 30.701 60.653 0.00 0.00 O -ATOM 3889 N GLU 244 29.199 30.137 60.665 0.00 0.00 N -ATOM 3890 H GLU 244 29.725 29.283 60.547 0.00 0.00 H -ATOM 3891 CA GLU 244 29.698 31.466 60.194 0.00 0.00 C -ATOM 3892 HA GLU 244 29.194 32.263 60.740 0.00 0.00 H -ATOM 3893 CB GLU 244 31.265 31.415 60.523 0.00 0.00 C -ATOM 3894 HB2 GLU 244 31.328 31.082 61.559 0.00 0.00 H -ATOM 3895 HB3 GLU 244 31.706 30.682 59.847 0.00 0.00 H -ATOM 3896 CG GLU 244 31.996 32.685 60.349 0.00 0.00 C -ATOM 3897 HG2 GLU 244 33.069 32.497 60.396 0.00 0.00 H -ATOM 3898 HG3 GLU 244 31.958 32.998 59.305 0.00 0.00 H -ATOM 3899 CD GLU 244 31.498 33.903 61.172 0.00 0.00 C -ATOM 3900 OE1 GLU 244 32.080 34.219 62.268 0.00 0.00 O -ATOM 3901 OE2 GLU 244 30.388 34.417 60.888 0.00 0.00 O -ATOM 3902 C GLU 244 29.364 31.569 58.671 0.00 0.00 C -ATOM 3903 O GLU 244 29.265 30.560 57.977 0.00 0.00 O -ATOM 3904 N ARG 245 29.250 32.805 58.151 0.00 0.00 N -ATOM 3905 H ARG 245 29.514 33.568 58.759 0.00 0.00 H -ATOM 3906 CA ARG 245 28.882 33.136 56.806 0.00 0.00 C -ATOM 3907 HA ARG 245 29.308 32.382 56.144 0.00 0.00 H -ATOM 3908 CB ARG 245 27.306 33.098 56.694 0.00 0.00 C -ATOM 3909 HB2 ARG 245 26.914 33.835 57.394 0.00 0.00 H -ATOM 3910 HB3 ARG 245 26.926 33.421 55.725 0.00 0.00 H -ATOM 3911 CG ARG 245 26.545 31.766 56.879 0.00 0.00 C -ATOM 3912 HG2 ARG 245 26.740 31.469 57.909 0.00 0.00 H -ATOM 3913 HG3 ARG 245 25.499 32.041 56.744 0.00 0.00 H -ATOM 3914 CD ARG 245 26.808 30.640 55.916 0.00 0.00 C -ATOM 3915 HD2 ARG 245 26.408 31.025 54.978 0.00 0.00 H -ATOM 3916 HD3 ARG 245 27.838 30.391 55.662 0.00 0.00 H -ATOM 3917 NE ARG 245 26.134 29.326 56.231 0.00 0.00 N -ATOM 3918 HE ARG 245 25.151 29.151 56.078 0.00 0.00 H -ATOM 3919 CZ ARG 245 26.593 28.302 56.934 0.00 0.00 C -ATOM 3920 NH1 ARG 245 27.713 28.276 57.573 0.00 0.00 N -ATOM 3921 HH11 ARG 245 28.273 29.116 57.617 0.00 0.00 H -ATOM 3922 HH12 ARG 245 28.006 27.404 57.990 0.00 0.00 H -ATOM 3923 NH2 ARG 245 25.892 27.216 56.898 0.00 0.00 N -ATOM 3924 HH21 ARG 245 25.248 27.096 56.129 0.00 0.00 H -ATOM 3925 HH22 ARG 245 26.144 26.351 57.354 0.00 0.00 H -ATOM 3926 C ARG 245 29.434 34.443 56.231 0.00 0.00 C -ATOM 3927 O ARG 245 30.409 34.984 56.840 0.00 0.00 O -ATOM 3928 N LEU 246 28.943 34.943 55.129 0.00 0.00 N -ATOM 3929 H LEU 246 28.137 34.419 54.822 0.00 0.00 H -ATOM 3930 CA LEU 246 29.168 36.253 54.482 0.00 0.00 C -ATOM 3931 HA LEU 246 30.190 36.624 54.546 0.00 0.00 H -ATOM 3932 CB LEU 246 28.964 36.201 52.946 0.00 0.00 C -ATOM 3933 HB2 LEU 246 27.972 35.763 52.834 0.00 0.00 H -ATOM 3934 HB3 LEU 246 28.906 37.200 52.515 0.00 0.00 H -ATOM 3935 CG LEU 246 30.048 35.432 52.180 0.00 0.00 C -ATOM 3936 HG LEU 246 30.449 34.555 52.687 0.00 0.00 H -ATOM 3937 CD1 LEU 246 29.649 35.001 50.766 0.00 0.00 C -ATOM 3938 HD11 LEU 246 28.926 34.187 50.828 0.00 0.00 H -ATOM 3939 HD12 LEU 246 29.171 35.804 50.205 0.00 0.00 H -ATOM 3940 HD13 LEU 246 30.530 34.672 50.214 0.00 0.00 H -ATOM 3941 CD2 LEU 246 31.150 36.390 51.833 0.00 0.00 C -ATOM 3942 HD21 LEU 246 30.816 37.281 51.301 0.00 0.00 H -ATOM 3943 HD22 LEU 246 31.496 36.715 52.814 0.00 0.00 H -ATOM 3944 HD23 LEU 246 31.935 35.906 51.252 0.00 0.00 H -ATOM 3945 C LEU 246 28.140 37.274 55.010 0.00 0.00 C -ATOM 3946 O LEU 246 27.012 36.818 55.323 0.00 0.00 O -ATOM 3947 N PRO 247 28.508 38.594 55.120 0.00 0.00 N -ATOM 3948 CD PRO 247 29.694 39.136 54.566 0.00 0.00 C -ATOM 3949 HD2 PRO 247 29.862 38.879 53.521 0.00 0.00 H -ATOM 3950 HD3 PRO 247 30.639 38.842 55.025 0.00 0.00 H -ATOM 3951 CG PRO 247 29.558 40.601 54.553 0.00 0.00 C -ATOM 3952 HG2 PRO 247 29.159 40.955 53.602 0.00 0.00 H -ATOM 3953 HG3 PRO 247 30.538 41.034 54.757 0.00 0.00 H -ATOM 3954 CB PRO 247 28.511 40.901 55.578 0.00 0.00 C -ATOM 3955 HB2 PRO 247 27.986 41.853 55.492 0.00 0.00 H -ATOM 3956 HB3 PRO 247 28.938 40.854 56.580 0.00 0.00 H -ATOM 3957 CA PRO 247 27.582 39.702 55.469 0.00 0.00 C -ATOM 3958 HA PRO 247 27.160 39.482 56.450 0.00 0.00 H -ATOM 3959 C PRO 247 26.417 39.891 54.513 0.00 0.00 C -ATOM 3960 O PRO 247 26.413 39.256 53.440 0.00 0.00 O -ATOM 3961 N ARG 248 25.439 40.721 54.865 0.00 0.00 N -ATOM 3962 H ARG 248 25.584 41.281 55.694 0.00 0.00 H -ATOM 3963 CA ARG 248 24.213 41.128 54.074 0.00 0.00 C -ATOM 3964 HA ARG 248 23.862 40.331 53.420 0.00 0.00 H -ATOM 3965 CB ARG 248 22.988 41.656 54.885 0.00 0.00 C -ATOM 3966 HB2 ARG 248 23.261 42.566 55.420 0.00 0.00 H -ATOM 3967 HB3 ARG 248 22.063 41.785 54.323 0.00 0.00 H -ATOM 3968 CG ARG 248 22.638 40.642 56.080 0.00 0.00 C -ATOM 3969 HG2 ARG 248 22.832 39.612 55.782 0.00 0.00 H -ATOM 3970 HG3 ARG 248 23.401 40.870 56.824 0.00 0.00 H -ATOM 3971 CD ARG 248 21.205 40.721 56.545 0.00 0.00 C -ATOM 3972 HD2 ARG 248 21.068 41.665 57.072 0.00 0.00 H -ATOM 3973 HD3 ARG 248 20.504 40.597 55.720 0.00 0.00 H -ATOM 3974 NE ARG 248 20.930 39.658 57.614 0.00 0.00 N -ATOM 3975 HE ARG 248 21.711 39.225 58.085 0.00 0.00 H -ATOM 3976 CZ ARG 248 19.743 39.115 57.807 0.00 0.00 C -ATOM 3977 NH1 ARG 248 19.654 38.236 58.796 0.00 0.00 N -ATOM 3978 HH11 ARG 248 20.487 38.028 59.327 0.00 0.00 H -ATOM 3979 HH12 ARG 248 18.699 38.008 59.036 0.00 0.00 H -ATOM 3980 NH2 ARG 248 18.692 39.293 57.093 0.00 0.00 N -ATOM 3981 HH21 ARG 248 18.635 40.280 56.883 0.00 0.00 H -ATOM 3982 HH22 ARG 248 17.884 38.714 57.271 0.00 0.00 H -ATOM 3983 C ARG 248 24.750 42.313 53.257 0.00 0.00 C -ATOM 3984 O ARG 248 25.287 43.267 53.857 0.00 0.00 O -ATOM 3985 N PRO 249 24.734 42.266 51.882 0.00 0.00 N -ATOM 3986 CD PRO 249 24.285 41.123 51.072 0.00 0.00 C -ATOM 3987 HD2 PRO 249 23.195 41.118 51.079 0.00 0.00 H -ATOM 3988 HD3 PRO 249 24.737 40.164 51.324 0.00 0.00 H -ATOM 3989 CG PRO 249 24.820 41.389 49.685 0.00 0.00 C -ATOM 3990 HG2 PRO 249 24.156 41.163 48.851 0.00 0.00 H -ATOM 3991 HG3 PRO 249 25.698 40.766 49.519 0.00 0.00 H -ATOM 3992 CB PRO 249 25.245 42.842 49.659 0.00 0.00 C -ATOM 3993 HB2 PRO 249 24.529 43.341 49.006 0.00 0.00 H -ATOM 3994 HB3 PRO 249 26.206 42.959 49.159 0.00 0.00 H -ATOM 3995 CA PRO 249 25.318 43.320 51.098 0.00 0.00 C -ATOM 3996 HA PRO 249 26.377 43.397 51.345 0.00 0.00 H -ATOM 3997 C PRO 249 24.579 44.644 51.329 0.00 0.00 C -ATOM 3998 O PRO 249 23.360 44.691 51.678 0.00 0.00 O -ATOM 3999 N ASP 250 25.215 45.737 51.037 0.00 0.00 N -ATOM 4000 H ASP 250 26.148 45.604 50.674 0.00 0.00 H -ATOM 4001 CA ASP 250 24.670 47.082 50.919 0.00 0.00 C -ATOM 4002 HA ASP 250 24.514 47.483 51.921 0.00 0.00 H -ATOM 4003 CB ASP 250 25.720 48.073 50.236 0.00 0.00 C -ATOM 4004 HB2 ASP 250 25.964 47.804 49.209 0.00 0.00 H -ATOM 4005 HB3 ASP 250 25.161 48.999 50.094 0.00 0.00 H -ATOM 4006 CG ASP 250 27.009 48.352 50.962 0.00 0.00 C -ATOM 4007 OD1 ASP 250 27.054 48.214 52.236 0.00 0.00 O -ATOM 4008 OD2 ASP 250 28.076 48.614 50.342 0.00 0.00 O -ATOM 4009 C ASP 250 23.349 47.006 50.064 0.00 0.00 C -ATOM 4010 O ASP 250 23.384 46.410 48.987 0.00 0.00 O -ATOM 4011 N LYS 251 22.191 47.608 50.531 0.00 0.00 N -ATOM 4012 H LYS 251 22.290 48.144 51.382 0.00 0.00 H -ATOM 4013 CA LYS 251 20.892 47.731 49.802 0.00 0.00 C -ATOM 4014 HA LYS 251 20.264 48.096 50.614 0.00 0.00 H -ATOM 4015 CB LYS 251 21.011 48.718 48.615 0.00 0.00 C -ATOM 4016 HB2 LYS 251 21.621 48.238 47.850 0.00 0.00 H -ATOM 4017 HB3 LYS 251 20.049 48.860 48.122 0.00 0.00 H -ATOM 4018 CG LYS 251 21.633 50.104 48.999 0.00 0.00 C -ATOM 4019 HG2 LYS 251 20.978 50.557 49.743 0.00 0.00 H -ATOM 4020 HG3 LYS 251 22.597 50.007 49.499 0.00 0.00 H -ATOM 4021 CD LYS 251 21.586 51.070 47.794 0.00 0.00 C -ATOM 4022 HD2 LYS 251 22.302 51.864 48.004 0.00 0.00 H -ATOM 4023 HD3 LYS 251 22.057 50.523 46.977 0.00 0.00 H -ATOM 4024 CE LYS 251 20.172 51.516 47.552 0.00 0.00 C -ATOM 4025 HE2 LYS 251 19.463 50.713 47.352 0.00 0.00 H -ATOM 4026 HE3 LYS 251 19.740 51.981 48.439 0.00 0.00 H -ATOM 4027 NZ LYS 251 20.202 52.483 46.429 0.00 0.00 N -ATOM 4028 HZ1 LYS 251 20.522 52.058 45.570 0.00 0.00 H -ATOM 4029 HZ2 LYS 251 19.300 52.924 46.318 0.00 0.00 H -ATOM 4030 HZ3 LYS 251 20.889 53.222 46.460 0.00 0.00 H -ATOM 4031 C LYS 251 20.295 46.376 49.343 0.00 0.00 C -ATOM 4032 O LYS 251 19.459 46.279 48.485 0.00 0.00 O -ATOM 4033 N CYS 252 20.680 45.271 49.963 0.00 0.00 N -ATOM 4034 H CYS 252 21.580 45.249 50.420 0.00 0.00 H -ATOM 4035 CA CYS 252 20.019 43.909 49.982 0.00 0.00 C -ATOM 4036 HA CYS 252 19.717 43.746 48.947 0.00 0.00 H -ATOM 4037 CB CYS 252 21.095 42.914 50.290 0.00 0.00 C -ATOM 4038 HB2 CYS 252 21.876 42.969 49.532 0.00 0.00 H -ATOM 4039 HB3 CYS 252 21.527 42.996 51.287 0.00 0.00 H -ATOM 4040 SG CYS 252 20.405 41.264 50.147 0.00 0.00 S -ATOM 4041 HG CYS 252 19.484 41.308 51.113 0.00 0.00 H -ATOM 4042 C CYS 252 18.940 43.892 50.995 0.00 0.00 C -ATOM 4043 O CYS 252 19.275 43.936 52.165 0.00 0.00 O -ATOM 4044 N PRO 253 17.646 43.916 50.575 0.00 0.00 N -ATOM 4045 CD PRO 253 17.170 43.956 49.200 0.00 0.00 C -ATOM 4046 HD2 PRO 253 17.576 43.145 48.597 0.00 0.00 H -ATOM 4047 HD3 PRO 253 17.400 44.856 48.629 0.00 0.00 H -ATOM 4048 CG PRO 253 15.632 43.802 49.247 0.00 0.00 C -ATOM 4049 HG2 PRO 253 15.360 42.747 49.228 0.00 0.00 H -ATOM 4050 HG3 PRO 253 15.210 44.439 48.470 0.00 0.00 H -ATOM 4051 CB PRO 253 15.224 44.322 50.681 0.00 0.00 C -ATOM 4052 HB2 PRO 253 14.362 43.820 51.120 0.00 0.00 H -ATOM 4053 HB3 PRO 253 15.007 45.390 50.650 0.00 0.00 H -ATOM 4054 CA PRO 253 16.507 43.960 51.489 0.00 0.00 C -ATOM 4055 HA PRO 253 16.642 44.739 52.240 0.00 0.00 H -ATOM 4056 C PRO 253 16.407 42.592 52.143 0.00 0.00 C -ATOM 4057 O PRO 253 16.963 41.568 51.795 0.00 0.00 O -ATOM 4058 N CYS 254 15.662 42.533 53.265 0.00 0.00 N -ATOM 4059 H CYS 254 15.183 43.395 53.480 0.00 0.00 H -ATOM 4060 CA CYS 254 15.448 41.413 54.184 0.00 0.00 C -ATOM 4061 HA CYS 254 16.326 41.232 54.804 0.00 0.00 H -ATOM 4062 CB CYS 254 14.356 41.880 55.223 0.00 0.00 C -ATOM 4063 HB2 CYS 254 14.408 42.965 55.322 0.00 0.00 H -ATOM 4064 HB3 CYS 254 13.375 41.692 54.786 0.00 0.00 H -ATOM 4065 SG CYS 254 14.599 41.030 56.814 0.00 0.00 S -ATOM 4066 HG CYS 254 15.731 41.698 57.052 0.00 0.00 H -ATOM 4067 C CYS 254 15.179 40.042 53.407 0.00 0.00 C -ATOM 4068 O CYS 254 15.853 39.018 53.579 0.00 0.00 O -ATOM 4069 N GLU 255 14.120 40.139 52.520 0.00 0.00 N -ATOM 4070 H GLU 255 13.643 41.027 52.459 0.00 0.00 H -ATOM 4071 CA GLU 255 13.662 39.050 51.715 0.00 0.00 C -ATOM 4072 HA GLU 255 13.558 38.174 52.356 0.00 0.00 H -ATOM 4073 CB GLU 255 12.311 39.512 51.144 0.00 0.00 C -ATOM 4074 HB2 GLU 255 11.925 38.666 50.575 0.00 0.00 H -ATOM 4075 HB3 GLU 255 11.588 39.794 51.909 0.00 0.00 H -ATOM 4076 CG GLU 255 12.293 40.690 50.144 0.00 0.00 C -ATOM 4077 HG2 GLU 255 13.242 40.740 49.611 0.00 0.00 H -ATOM 4078 HG3 GLU 255 11.561 40.571 49.345 0.00 0.00 H -ATOM 4079 CD GLU 255 12.053 42.086 50.707 0.00 0.00 C -ATOM 4080 OE1 GLU 255 11.583 42.938 49.927 0.00 0.00 O -ATOM 4081 OE2 GLU 255 12.296 42.322 51.923 0.00 0.00 O -ATOM 4082 C GLU 255 14.591 38.703 50.537 0.00 0.00 C -ATOM 4083 O GLU 255 14.347 37.664 49.959 0.00 0.00 O -ATOM 4084 N VAL 256 15.762 39.378 50.228 0.00 0.00 N -ATOM 4085 H VAL 256 16.106 40.162 50.763 0.00 0.00 H -ATOM 4086 CA VAL 256 16.773 38.610 49.393 0.00 0.00 C -ATOM 4087 HA VAL 256 16.228 37.948 48.720 0.00 0.00 H -ATOM 4088 CB VAL 256 17.611 39.651 48.610 0.00 0.00 C -ATOM 4089 HB VAL 256 17.941 40.477 49.241 0.00 0.00 H -ATOM 4090 CG1 VAL 256 18.812 38.984 47.945 0.00 0.00 C -ATOM 4091 HG11 VAL 256 19.195 39.648 47.170 0.00 0.00 H -ATOM 4092 HG12 VAL 256 19.581 38.733 48.676 0.00 0.00 H -ATOM 4093 HG13 VAL 256 18.535 38.080 47.403 0.00 0.00 H -ATOM 4094 CG2 VAL 256 16.843 40.326 47.491 0.00 0.00 C -ATOM 4095 HG21 VAL 256 16.481 39.514 46.861 0.00 0.00 H -ATOM 4096 HG22 VAL 256 15.954 40.726 47.979 0.00 0.00 H -ATOM 4097 HG23 VAL 256 17.434 41.062 46.945 0.00 0.00 H -ATOM 4098 C VAL 256 17.762 37.832 50.243 0.00 0.00 C -ATOM 4099 O VAL 256 18.076 36.723 49.889 0.00 0.00 O -ATOM 4100 N TYR 257 18.231 38.392 51.372 0.00 0.00 N -ATOM 4101 H TYR 257 17.932 39.320 51.635 0.00 0.00 H -ATOM 4102 CA TYR 257 19.157 37.647 52.223 0.00 0.00 C -ATOM 4103 HA TYR 257 19.891 37.334 51.481 0.00 0.00 H -ATOM 4104 CB TYR 257 19.813 38.689 53.195 0.00 0.00 C -ATOM 4105 HB2 TYR 257 20.159 39.630 52.768 0.00 0.00 H -ATOM 4106 HB3 TYR 257 19.053 39.011 53.906 0.00 0.00 H -ATOM 4107 CG TYR 257 21.027 38.113 53.868 0.00 0.00 C -ATOM 4108 CD1 TYR 257 22.208 38.118 53.157 0.00 0.00 C -ATOM 4109 HD1 TYR 257 22.346 38.452 52.139 0.00 0.00 H -ATOM 4110 CE1 TYR 257 23.331 37.469 53.777 0.00 0.00 C -ATOM 4111 HE1 TYR 257 24.345 37.412 53.409 0.00 0.00 H -ATOM 4112 CZ TYR 257 23.233 36.862 55.066 0.00 0.00 C -ATOM 4113 OH TYR 257 24.330 36.246 55.651 0.00 0.00 O -ATOM 4114 HH TYR 257 25.188 36.457 55.276 0.00 0.00 H -ATOM 4115 CE2 TYR 257 22.001 36.836 55.733 0.00 0.00 C -ATOM 4116 HE2 TYR 257 21.829 36.376 56.695 0.00 0.00 H -ATOM 4117 CD2 TYR 257 20.891 37.504 55.059 0.00 0.00 C -ATOM 4118 HD2 TYR 257 19.933 37.428 55.552 0.00 0.00 H -ATOM 4119 C TYR 257 18.687 36.440 52.968 0.00 0.00 C -ATOM 4120 O TYR 257 19.452 35.508 53.164 0.00 0.00 O -ATOM 4121 N HIE 258 17.334 36.310 53.287 0.00 0.00 N -ATOM 4122 H HIE 258 16.864 37.196 53.167 0.00 0.00 H -ATOM 4123 CA HIE 258 16.588 35.099 53.686 0.00 0.00 C -ATOM 4124 HA HIE 258 17.146 34.738 54.550 0.00 0.00 H -ATOM 4125 CB HIE 258 15.160 35.571 54.201 0.00 0.00 C -ATOM 4126 HB2 HIE 258 15.393 36.309 54.968 0.00 0.00 H -ATOM 4127 HB3 HIE 258 14.578 36.066 53.423 0.00 0.00 H -ATOM 4128 CG HIE 258 14.381 34.454 54.735 0.00 0.00 C -ATOM 4129 ND1 HIE 258 13.611 33.615 53.928 0.00 0.00 N -ATOM 4130 CE1 HIE 258 13.340 32.505 54.656 0.00 0.00 C -ATOM 4131 HE1 HIE 258 12.840 31.689 54.155 0.00 0.00 H -ATOM 4132 NE2 HIE 258 13.821 32.669 55.896 0.00 0.00 N -ATOM 4133 HE2 HIE 258 13.788 32.014 56.664 0.00 0.00 H -ATOM 4134 CD2 HIE 258 14.522 33.823 55.940 0.00 0.00 C -ATOM 4135 HD2 HIE 258 15.058 34.216 56.790 0.00 0.00 H -ATOM 4136 C HIE 258 16.621 33.888 52.757 0.00 0.00 C -ATOM 4137 O HIE 258 16.907 32.793 53.211 0.00 0.00 O -ATOM 4138 N LEU 259 16.600 34.133 51.419 0.00 0.00 N -ATOM 4139 H LEU 259 16.663 35.101 51.139 0.00 0.00 H -ATOM 4140 CA LEU 259 16.834 33.172 50.380 0.00 0.00 C -ATOM 4141 HA LEU 259 16.365 32.232 50.671 0.00 0.00 H -ATOM 4142 CB LEU 259 16.121 33.638 49.105 0.00 0.00 C -ATOM 4143 HB2 LEU 259 15.224 34.243 49.233 0.00 0.00 H -ATOM 4144 HB3 LEU 259 16.852 34.355 48.730 0.00 0.00 H -ATOM 4145 CG LEU 259 15.891 32.560 48.087 0.00 0.00 C -ATOM 4146 HG LEU 259 16.144 31.566 48.456 0.00 0.00 H -ATOM 4147 CD1 LEU 259 14.525 32.558 47.516 0.00 0.00 C -ATOM 4148 HD11 LEU 259 14.307 33.453 46.933 0.00 0.00 H -ATOM 4149 HD12 LEU 259 14.345 31.651 46.940 0.00 0.00 H -ATOM 4150 HD13 LEU 259 13.857 32.578 48.377 0.00 0.00 H -ATOM 4151 CD2 LEU 259 16.814 32.638 46.825 0.00 0.00 C -ATOM 4152 HD21 LEU 259 16.396 31.939 46.101 0.00 0.00 H -ATOM 4153 HD22 LEU 259 16.726 33.664 46.468 0.00 0.00 H -ATOM 4154 HD23 LEU 259 17.838 32.450 47.150 0.00 0.00 H -ATOM 4155 C LEU 259 18.319 32.847 50.365 0.00 0.00 C -ATOM 4156 O LEU 259 18.732 31.693 50.314 0.00 0.00 O -ATOM 4157 N MET 260 19.179 33.878 50.398 0.00 0.00 N -ATOM 4158 H MET 260 18.980 34.858 50.257 0.00 0.00 H -ATOM 4159 CA MET 260 20.596 33.662 50.403 0.00 0.00 C -ATOM 4160 HA MET 260 20.831 33.104 49.497 0.00 0.00 H -ATOM 4161 CB MET 260 21.468 34.996 50.368 0.00 0.00 C -ATOM 4162 HB2 MET 260 21.305 35.691 51.191 0.00 0.00 H -ATOM 4163 HB3 MET 260 22.494 34.804 50.680 0.00 0.00 H -ATOM 4164 CG MET 260 21.386 35.801 49.011 0.00 0.00 C -ATOM 4165 HG2 MET 260 22.033 35.313 48.282 0.00 0.00 H -ATOM 4166 HG3 MET 260 20.340 35.810 48.705 0.00 0.00 H -ATOM 4167 SD MET 260 21.920 37.477 49.301 0.00 0.00 S -ATOM 4168 CE MET 260 23.674 37.293 49.277 0.00 0.00 C -ATOM 4169 HE1 MET 260 23.919 36.460 49.935 0.00 0.00 H -ATOM 4170 HE2 MET 260 24.029 37.089 48.266 0.00 0.00 H -ATOM 4171 HE3 MET 260 24.079 38.157 49.804 0.00 0.00 H -ATOM 4172 C MET 260 21.049 32.731 51.587 0.00 0.00 C -ATOM 4173 O MET 260 21.688 31.744 51.455 0.00 0.00 O -ATOM 4174 N LYS 261 20.627 33.105 52.790 0.00 0.00 N -ATOM 4175 H LYS 261 20.097 33.950 52.946 0.00 0.00 H -ATOM 4176 CA LYS 261 20.809 32.290 53.960 0.00 0.00 C -ATOM 4177 HA LYS 261 21.874 32.212 54.176 0.00 0.00 H -ATOM 4178 CB LYS 261 20.198 33.092 55.130 0.00 0.00 C -ATOM 4179 HB2 LYS 261 20.572 34.110 55.016 0.00 0.00 H -ATOM 4180 HB3 LYS 261 19.112 33.175 55.094 0.00 0.00 H -ATOM 4181 CG LYS 261 20.699 32.578 56.494 0.00 0.00 C -ATOM 4182 HG2 LYS 261 20.205 31.636 56.729 0.00 0.00 H -ATOM 4183 HG3 LYS 261 21.744 32.289 56.381 0.00 0.00 H -ATOM 4184 CD LYS 261 20.625 33.546 57.681 0.00 0.00 C -ATOM 4185 HD2 LYS 261 21.292 34.369 57.424 0.00 0.00 H -ATOM 4186 HD3 LYS 261 19.617 33.942 57.806 0.00 0.00 H -ATOM 4187 CE LYS 261 21.145 32.954 58.967 0.00 0.00 C -ATOM 4188 HE2 LYS 261 22.039 32.390 58.702 0.00 0.00 H -ATOM 4189 HE3 LYS 261 21.417 33.635 59.773 0.00 0.00 H -ATOM 4190 NZ LYS 261 20.182 31.971 59.461 0.00 0.00 N -ATOM 4191 HZ1 LYS 261 20.426 30.992 59.423 0.00 0.00 H -ATOM 4192 HZ2 LYS 261 20.047 32.025 60.461 0.00 0.00 H -ATOM 4193 HZ3 LYS 261 19.301 32.060 58.975 0.00 0.00 H -ATOM 4194 C LYS 261 20.291 30.881 53.859 0.00 0.00 C -ATOM 4195 O LYS 261 21.029 30.001 54.306 0.00 0.00 O -ATOM 4196 N ASN 262 19.151 30.612 53.217 0.00 0.00 N -ATOM 4197 H ASN 262 18.698 31.486 52.992 0.00 0.00 H -ATOM 4198 CA ASN 262 18.514 29.268 52.979 0.00 0.00 C -ATOM 4199 HA ASN 262 18.342 28.759 53.927 0.00 0.00 H -ATOM 4200 CB ASN 262 17.102 29.471 52.349 0.00 0.00 C -ATOM 4201 HB2 ASN 262 16.722 30.327 52.906 0.00 0.00 H -ATOM 4202 HB3 ASN 262 17.135 29.604 51.267 0.00 0.00 H -ATOM 4203 CG ASN 262 16.186 28.271 52.551 0.00 0.00 C -ATOM 4204 OD1 ASN 262 16.289 27.430 53.495 0.00 0.00 O -ATOM 4205 ND2 ASN 262 15.193 28.251 51.764 0.00 0.00 N -ATOM 4206 HD21 ASN 262 14.952 29.039 51.180 0.00 0.00 H -ATOM 4207 HD22 ASN 262 14.525 27.495 51.807 0.00 0.00 H -ATOM 4208 C ASN 262 19.398 28.399 52.052 0.00 0.00 C -ATOM 4209 O ASN 262 19.690 27.217 52.232 0.00 0.00 O -ATOM 4210 N CYS 263 19.912 29.033 51.001 0.00 0.00 N -ATOM 4211 H CYS 263 19.635 29.948 50.674 0.00 0.00 H -ATOM 4212 CA CYS 263 20.936 28.523 50.083 0.00 0.00 C -ATOM 4213 HA CYS 263 20.505 27.585 49.734 0.00 0.00 H -ATOM 4214 CB CYS 263 21.229 29.522 49.001 0.00 0.00 C -ATOM 4215 HB2 CYS 263 21.533 30.457 49.472 0.00 0.00 H -ATOM 4216 HB3 CYS 263 22.118 29.245 48.434 0.00 0.00 H -ATOM 4217 SG CYS 263 19.660 29.773 48.006 0.00 0.00 S -ATOM 4218 HG CYS 263 19.084 30.264 49.107 0.00 0.00 H -ATOM 4219 C CYS 263 22.241 28.140 50.761 0.00 0.00 C -ATOM 4220 O CYS 263 22.976 27.244 50.287 0.00 0.00 O -ATOM 4221 N TRP 264 22.546 28.753 51.863 0.00 0.00 N -ATOM 4222 H TRP 264 21.822 29.387 52.170 0.00 0.00 H -ATOM 4223 CA TRP 264 23.732 28.463 52.717 0.00 0.00 C -ATOM 4224 HA TRP 264 24.399 27.924 52.045 0.00 0.00 H -ATOM 4225 CB TRP 264 24.621 29.700 53.172 0.00 0.00 C -ATOM 4226 HB2 TRP 264 23.962 30.262 53.834 0.00 0.00 H -ATOM 4227 HB3 TRP 264 25.481 29.377 53.759 0.00 0.00 H -ATOM 4228 CG TRP 264 25.042 30.619 52.061 0.00 0.00 C -ATOM 4229 CD1 TRP 264 25.422 30.212 50.864 0.00 0.00 C -ATOM 4230 HD1 TRP 264 25.416 29.206 50.472 0.00 0.00 H -ATOM 4231 NE1 TRP 264 25.739 31.259 50.119 0.00 0.00 N -ATOM 4232 HE1 TRP 264 26.225 31.096 49.249 0.00 0.00 H -ATOM 4233 CE2 TRP 264 25.664 32.413 50.818 0.00 0.00 C -ATOM 4234 CZ2 TRP 264 25.950 33.722 50.442 0.00 0.00 C -ATOM 4235 HZ2 TRP 264 26.176 33.897 49.400 0.00 0.00 H -ATOM 4236 CH2 TRP 264 25.814 34.783 51.384 0.00 0.00 C -ATOM 4237 HH2 TRP 264 26.093 35.776 51.063 0.00 0.00 H -ATOM 4238 CZ3 TRP 264 25.436 34.473 52.719 0.00 0.00 C -ATOM 4239 HZ3 TRP 264 25.384 35.219 53.499 0.00 0.00 H -ATOM 4240 CE3 TRP 264 25.118 33.131 53.047 0.00 0.00 C -ATOM 4241 HE3 TRP 264 24.704 32.851 54.004 0.00 0.00 H -ATOM 4242 CD2 TRP 264 25.315 32.044 52.121 0.00 0.00 C -ATOM 4243 C TRP 264 23.513 27.460 53.885 0.00 0.00 C -ATOM 4244 O TRP 264 24.367 27.371 54.710 0.00 0.00 O -ATOM 4245 N GLU 265 22.323 26.802 53.903 0.00 0.00 N -ATOM 4246 H GLU 265 21.622 26.828 53.176 0.00 0.00 H -ATOM 4247 CA GLU 265 22.106 25.934 55.036 0.00 0.00 C -ATOM 4248 HA GLU 265 22.337 26.391 55.999 0.00 0.00 H -ATOM 4249 CB GLU 265 20.590 25.476 55.073 0.00 0.00 C -ATOM 4250 HB2 GLU 265 20.387 24.831 54.218 0.00 0.00 H -ATOM 4251 HB3 GLU 265 20.526 24.925 56.011 0.00 0.00 H -ATOM 4252 CG GLU 265 19.571 26.676 55.162 0.00 0.00 C -ATOM 4253 HG2 GLU 265 19.951 27.555 54.642 0.00 0.00 H -ATOM 4254 HG3 GLU 265 18.585 26.410 54.781 0.00 0.00 H -ATOM 4255 CD GLU 265 19.235 27.074 56.600 0.00 0.00 C -ATOM 4256 OE1 GLU 265 18.049 27.247 57.019 0.00 0.00 O -ATOM 4257 OE2 GLU 265 20.210 27.097 57.381 0.00 0.00 O -ATOM 4258 C GLU 265 22.906 24.698 55.013 0.00 0.00 C -ATOM 4259 O GLU 265 23.244 24.113 53.967 0.00 0.00 O -ATOM 4260 N THR 266 23.228 24.254 56.244 0.00 0.00 N -ATOM 4261 H THR 266 22.938 24.735 57.083 0.00 0.00 H -ATOM 4262 CA THR 266 24.261 23.206 56.519 0.00 0.00 C -ATOM 4263 HA THR 266 25.132 23.443 55.907 0.00 0.00 H -ATOM 4264 CB THR 266 24.907 23.293 57.913 0.00 0.00 C -ATOM 4265 HB THR 266 24.323 22.754 58.660 0.00 0.00 H -ATOM 4266 CG2 THR 266 26.371 22.664 57.900 0.00 0.00 C -ATOM 4267 HG21 THR 266 27.099 23.244 58.467 0.00 0.00 H -ATOM 4268 HG22 THR 266 26.272 21.652 58.292 0.00 0.00 H -ATOM 4269 HG23 THR 266 26.756 22.532 56.889 0.00 0.00 H -ATOM 4270 OG1 THR 266 25.111 24.653 58.266 0.00 0.00 O -ATOM 4271 HG1 THR 266 24.762 24.747 59.155 0.00 0.00 H -ATOM 4272 C THR 266 23.844 21.738 56.255 0.00 0.00 C -ATOM 4273 O THR 266 24.215 20.799 56.901 0.00 0.00 O -ATOM 4274 N GLU 267 22.970 21.509 55.238 0.00 0.00 N -ATOM 4275 H GLU 267 22.634 22.303 54.711 0.00 0.00 H -ATOM 4276 CA GLU 267 22.452 20.223 54.939 0.00 0.00 C -ATOM 4277 HA GLU 267 23.243 19.477 55.010 0.00 0.00 H -ATOM 4278 CB GLU 267 21.373 19.896 56.058 0.00 0.00 C -ATOM 4279 HB2 GLU 267 21.908 19.893 57.007 0.00 0.00 H -ATOM 4280 HB3 GLU 267 20.645 20.705 56.110 0.00 0.00 H -ATOM 4281 CG GLU 267 20.741 18.537 55.868 0.00 0.00 C -ATOM 4282 HG2 GLU 267 20.533 18.244 56.897 0.00 0.00 H -ATOM 4283 HG3 GLU 267 19.837 18.758 55.300 0.00 0.00 H -ATOM 4284 CD GLU 267 21.587 17.369 55.198 0.00 0.00 C -ATOM 4285 OE1 GLU 267 21.048 16.543 54.397 0.00 0.00 O -ATOM 4286 OE2 GLU 267 22.805 17.231 55.403 0.00 0.00 O -ATOM 4287 C GLU 267 21.882 20.152 53.522 0.00 0.00 C -ATOM 4288 O GLU 267 21.034 20.959 53.123 0.00 0.00 O -ATOM 4289 N ALA 268 22.441 19.337 52.613 0.00 0.00 N -ATOM 4290 H ALA 268 23.144 18.650 52.845 0.00 0.00 H -ATOM 4291 CA ALA 268 22.072 19.319 51.173 0.00 0.00 C -ATOM 4292 HA ALA 268 22.015 20.306 50.712 0.00 0.00 H -ATOM 4293 CB ALA 268 22.955 18.458 50.303 0.00 0.00 C -ATOM 4294 HB1 ALA 268 23.980 18.541 50.665 0.00 0.00 H -ATOM 4295 HB2 ALA 268 22.596 17.430 50.363 0.00 0.00 H -ATOM 4296 HB3 ALA 268 22.849 18.828 49.283 0.00 0.00 H -ATOM 4297 C ALA 268 20.674 18.733 50.943 0.00 0.00 C -ATOM 4298 O ALA 268 20.007 19.192 50.034 0.00 0.00 O -ATOM 4299 N SER 269 20.148 17.714 51.680 0.00 0.00 N -ATOM 4300 H SER 269 20.738 17.268 52.368 0.00 0.00 H -ATOM 4301 CA SER 269 18.740 17.293 51.593 0.00 0.00 C -ATOM 4302 HA SER 269 18.511 17.059 50.554 0.00 0.00 H -ATOM 4303 CB SER 269 18.485 15.965 52.301 0.00 0.00 C -ATOM 4304 HB2 SER 269 17.460 15.733 52.010 0.00 0.00 H -ATOM 4305 HB3 SER 269 19.149 15.181 51.937 0.00 0.00 H -ATOM 4306 OG SER 269 18.458 16.035 53.684 0.00 0.00 O -ATOM 4307 HG SER 269 19.371 16.064 53.978 0.00 0.00 H -ATOM 4308 C SER 269 17.768 18.441 51.983 0.00 0.00 C -ATOM 4309 O SER 269 16.593 18.273 51.601 0.00 0.00 O -ATOM 4310 N PHE 270 18.253 19.470 52.709 0.00 0.00 N -ATOM 4311 H PHE 270 19.207 19.495 53.037 0.00 0.00 H -ATOM 4312 CA PHE 270 17.326 20.457 53.223 0.00 0.00 C -ATOM 4313 HA PHE 270 16.285 20.146 53.137 0.00 0.00 H -ATOM 4314 CB PHE 270 17.660 20.711 54.714 0.00 0.00 C -ATOM 4315 HB2 PHE 270 17.470 19.788 55.262 0.00 0.00 H -ATOM 4316 HB3 PHE 270 18.708 20.952 54.895 0.00 0.00 H -ATOM 4317 CG PHE 270 16.814 21.665 55.476 0.00 0.00 C -ATOM 4318 CD1 PHE 270 15.580 21.190 55.946 0.00 0.00 C -ATOM 4319 HD1 PHE 270 15.175 20.199 55.805 0.00 0.00 H -ATOM 4320 CE1 PHE 270 14.826 22.174 56.621 0.00 0.00 C -ATOM 4321 HE1 PHE 270 13.889 21.901 57.083 0.00 0.00 H -ATOM 4322 CZ PHE 270 15.318 23.451 56.854 0.00 0.00 C -ATOM 4323 HZ PHE 270 14.700 24.113 57.441 0.00 0.00 H -ATOM 4324 CE2 PHE 270 16.599 23.825 56.404 0.00 0.00 C -ATOM 4325 HE2 PHE 270 16.864 24.834 56.683 0.00 0.00 H -ATOM 4326 CD2 PHE 270 17.347 22.947 55.681 0.00 0.00 C -ATOM 4327 HD2 PHE 270 18.162 23.394 55.131 0.00 0.00 H -ATOM 4328 C PHE 270 17.380 21.749 52.334 0.00 0.00 C -ATOM 4329 O PHE 270 16.394 22.497 52.328 0.00 0.00 O -ATOM 4330 N ARG 271 18.467 22.024 51.588 0.00 0.00 N -ATOM 4331 H ARG 271 19.297 21.506 51.840 0.00 0.00 H -ATOM 4332 CA ARG 271 18.622 23.191 50.735 0.00 0.00 C -ATOM 4333 HA ARG 271 18.380 24.071 51.332 0.00 0.00 H -ATOM 4334 CB ARG 271 20.025 23.330 50.283 0.00 0.00 C -ATOM 4335 HB2 ARG 271 20.347 22.419 49.778 0.00 0.00 H -ATOM 4336 HB3 ARG 271 20.103 24.076 49.492 0.00 0.00 H -ATOM 4337 CG ARG 271 21.072 23.839 51.307 0.00 0.00 C -ATOM 4338 HG2 ARG 271 20.730 24.811 51.665 0.00 0.00 H -ATOM 4339 HG3 ARG 271 21.041 23.071 52.080 0.00 0.00 H -ATOM 4340 CD ARG 271 22.436 24.113 50.778 0.00 0.00 C -ATOM 4341 HD2 ARG 271 22.445 24.805 49.936 0.00 0.00 H -ATOM 4342 HD3 ARG 271 22.934 24.686 51.560 0.00 0.00 H -ATOM 4343 NE ARG 271 23.242 22.964 50.358 0.00 0.00 N -ATOM 4344 HE ARG 271 22.971 22.635 49.443 0.00 0.00 H -ATOM 4345 CZ ARG 271 24.258 22.377 50.867 0.00 0.00 C -ATOM 4346 NH1 ARG 271 24.713 22.659 52.004 0.00 0.00 N -ATOM 4347 HH11 ARG 271 24.118 23.273 52.540 0.00 0.00 H -ATOM 4348 HH12 ARG 271 25.307 21.997 52.483 0.00 0.00 H -ATOM 4349 NH2 ARG 271 24.809 21.395 50.290 0.00 0.00 N -ATOM 4350 HH21 ARG 271 24.526 21.088 49.370 0.00 0.00 H -ATOM 4351 HH22 ARG 271 25.707 21.065 50.614 0.00 0.00 H -ATOM 4352 C ARG 271 17.702 22.933 49.504 0.00 0.00 C -ATOM 4353 O ARG 271 17.628 21.785 49.060 0.00 0.00 O -ATOM 4354 N PRO 272 16.947 23.897 48.928 0.00 0.00 N -ATOM 4355 CD PRO 272 16.630 25.210 49.566 0.00 0.00 C -ATOM 4356 HD2 PRO 272 17.452 25.922 49.647 0.00 0.00 H -ATOM 4357 HD3 PRO 272 16.254 25.046 50.575 0.00 0.00 H -ATOM 4358 CG PRO 272 15.574 25.907 48.722 0.00 0.00 C -ATOM 4359 HG2 PRO 272 15.999 26.786 48.237 0.00 0.00 H -ATOM 4360 HG3 PRO 272 14.686 26.058 49.335 0.00 0.00 H -ATOM 4361 CB PRO 272 15.199 24.947 47.595 0.00 0.00 C -ATOM 4362 HB2 PRO 272 15.296 25.536 46.683 0.00 0.00 H -ATOM 4363 HB3 PRO 272 14.160 24.651 47.736 0.00 0.00 H -ATOM 4364 CA PRO 272 16.183 23.722 47.687 0.00 0.00 C -ATOM 4365 HA PRO 272 15.588 22.848 47.951 0.00 0.00 H -ATOM 4366 C PRO 272 16.932 23.342 46.392 0.00 0.00 C -ATOM 4367 O PRO 272 18.155 23.496 46.194 0.00 0.00 O -ATOM 4368 N THR 273 16.147 22.763 45.500 0.00 0.00 N -ATOM 4369 H THR 273 15.202 22.569 45.798 0.00 0.00 H -ATOM 4370 CA THR 273 16.628 22.689 44.101 0.00 0.00 C -ATOM 4371 HA THR 273 17.717 22.682 44.057 0.00 0.00 H -ATOM 4372 CB THR 273 16.068 21.384 43.491 0.00 0.00 C -ATOM 4373 HB THR 273 16.133 21.351 42.403 0.00 0.00 H -ATOM 4374 CG2 THR 273 16.623 20.060 44.013 0.00 0.00 C -ATOM 4375 HG21 THR 273 16.038 19.171 43.778 0.00 0.00 H -ATOM 4376 HG22 THR 273 17.593 19.922 43.534 0.00 0.00 H -ATOM 4377 HG23 THR 273 16.818 20.105 45.084 0.00 0.00 H -ATOM 4378 OG1 THR 273 14.662 21.230 43.807 0.00 0.00 O -ATOM 4379 HG1 THR 273 14.135 21.590 43.090 0.00 0.00 H -ATOM 4380 C THR 273 16.153 23.890 43.283 0.00 0.00 C -ATOM 4381 O THR 273 15.273 24.679 43.754 0.00 0.00 O -ATOM 4382 N PHE 274 16.764 24.058 42.115 0.00 0.00 N -ATOM 4383 H PHE 274 17.433 23.392 41.755 0.00 0.00 H -ATOM 4384 CA PHE 274 16.625 25.341 41.270 0.00 0.00 C -ATOM 4385 HA PHE 274 16.970 26.149 41.916 0.00 0.00 H -ATOM 4386 CB PHE 274 17.627 25.217 40.166 0.00 0.00 C -ATOM 4387 HB2 PHE 274 17.780 24.207 39.787 0.00 0.00 H -ATOM 4388 HB3 PHE 274 17.154 25.688 39.304 0.00 0.00 H -ATOM 4389 CG PHE 274 18.906 25.881 40.508 0.00 0.00 C -ATOM 4390 CD1 PHE 274 19.081 27.251 40.649 0.00 0.00 C -ATOM 4391 HD1 PHE 274 18.276 27.968 40.575 0.00 0.00 H -ATOM 4392 CE1 PHE 274 20.310 27.807 40.997 0.00 0.00 C -ATOM 4393 HE1 PHE 274 20.461 28.871 41.104 0.00 0.00 H -ATOM 4394 CZ PHE 274 21.421 26.985 41.138 0.00 0.00 C -ATOM 4395 HZ PHE 274 22.381 27.435 41.347 0.00 0.00 H -ATOM 4396 CE2 PHE 274 21.266 25.626 41.195 0.00 0.00 C -ATOM 4397 HE2 PHE 274 22.102 24.959 41.344 0.00 0.00 H -ATOM 4398 CD2 PHE 274 20.047 25.049 40.775 0.00 0.00 C -ATOM 4399 HD2 PHE 274 19.900 23.982 40.697 0.00 0.00 H -ATOM 4400 C PHE 274 15.210 25.823 40.910 0.00 0.00 C -ATOM 4401 O PHE 274 14.988 26.997 40.848 0.00 0.00 O -ATOM 4402 N GLU 275 14.214 24.954 40.787 0.00 0.00 N -ATOM 4403 H GLU 275 14.412 23.968 40.888 0.00 0.00 H -ATOM 4404 CA GLU 275 12.882 25.429 40.369 0.00 0.00 C -ATOM 4405 HA GLU 275 12.963 26.074 39.494 0.00 0.00 H -ATOM 4406 CB GLU 275 12.038 24.247 39.938 0.00 0.00 C -ATOM 4407 HB2 GLU 275 11.139 24.645 39.467 0.00 0.00 H -ATOM 4408 HB3 GLU 275 12.555 23.589 39.240 0.00 0.00 H -ATOM 4409 CG GLU 275 11.464 23.292 41.024 0.00 0.00 C -ATOM 4410 HG2 GLU 275 10.795 23.861 41.671 0.00 0.00 H -ATOM 4411 HG3 GLU 275 10.723 22.675 40.514 0.00 0.00 H -ATOM 4412 CD GLU 275 12.380 22.415 41.902 0.00 0.00 C -ATOM 4413 OE1 GLU 275 13.585 22.309 41.633 0.00 0.00 O -ATOM 4414 OE2 GLU 275 11.800 21.854 42.815 0.00 0.00 O -ATOM 4415 C GLU 275 12.199 26.168 41.552 0.00 0.00 C -ATOM 4416 O GLU 275 11.291 26.989 41.303 0.00 0.00 O -ATOM 4417 N ASN 276 12.737 26.092 42.756 0.00 0.00 N -ATOM 4418 H ASN 276 13.512 25.446 42.793 0.00 0.00 H -ATOM 4419 CA ASN 276 12.232 26.729 43.990 0.00 0.00 C -ATOM 4420 HA ASN 276 11.147 26.776 43.892 0.00 0.00 H -ATOM 4421 CB ASN 276 12.770 25.981 45.225 0.00 0.00 C -ATOM 4422 HB2 ASN 276 13.858 25.924 45.238 0.00 0.00 H -ATOM 4423 HB3 ASN 276 12.501 26.424 46.184 0.00 0.00 H -ATOM 4424 CG ASN 276 12.175 24.554 45.084 0.00 0.00 C -ATOM 4425 OD1 ASN 276 10.976 24.315 45.249 0.00 0.00 O -ATOM 4426 ND2 ASN 276 12.973 23.589 44.787 0.00 0.00 N -ATOM 4427 HD21 ASN 276 13.931 23.664 44.475 0.00 0.00 H -ATOM 4428 HD22 ASN 276 12.510 22.755 44.453 0.00 0.00 H -ATOM 4429 C ASN 276 12.598 28.166 44.090 0.00 0.00 C -ATOM 4430 O ASN 276 11.906 28.926 44.742 0.00 0.00 O -ATOM 4431 N LEU 277 13.688 28.616 43.462 0.00 0.00 N -ATOM 4432 H LEU 277 14.077 28.019 42.747 0.00 0.00 H -ATOM 4433 CA LEU 277 14.216 29.993 43.512 0.00 0.00 C -ATOM 4434 HA LEU 277 14.057 30.433 44.496 0.00 0.00 H -ATOM 4435 CB LEU 277 15.715 29.896 43.217 0.00 0.00 C -ATOM 4436 HB2 LEU 277 15.849 29.286 42.323 0.00 0.00 H -ATOM 4437 HB3 LEU 277 16.070 30.877 42.905 0.00 0.00 H -ATOM 4438 CG LEU 277 16.677 29.397 44.288 0.00 0.00 C -ATOM 4439 HG LEU 277 16.791 30.234 44.977 0.00 0.00 H -ATOM 4440 CD1 LEU 277 16.274 28.222 45.137 0.00 0.00 C -ATOM 4441 HD11 LEU 277 16.008 27.365 44.518 0.00 0.00 H -ATOM 4442 HD12 LEU 277 17.008 27.980 45.905 0.00 0.00 H -ATOM 4443 HD13 LEU 277 15.420 28.483 45.762 0.00 0.00 H -ATOM 4444 CD2 LEU 277 18.075 29.155 43.708 0.00 0.00 C -ATOM 4445 HD21 LEU 277 17.999 28.289 43.051 0.00 0.00 H -ATOM 4446 HD22 LEU 277 18.430 30.059 43.212 0.00 0.00 H -ATOM 4447 HD23 LEU 277 18.759 28.961 44.534 0.00 0.00 H -ATOM 4448 C LEU 277 13.611 30.977 42.522 0.00 0.00 C -ATOM 4449 O LEU 277 13.503 32.160 42.767 0.00 0.00 O -ATOM 4450 N ILE 278 13.213 30.517 41.356 0.00 0.00 N -ATOM 4451 H ILE 278 13.339 29.533 41.168 0.00 0.00 H -ATOM 4452 CA ILE 278 12.627 31.270 40.222 0.00 0.00 C -ATOM 4453 HA ILE 278 13.354 32.047 39.986 0.00 0.00 H -ATOM 4454 CB ILE 278 12.591 30.384 38.954 0.00 0.00 C -ATOM 4455 HB ILE 278 12.163 29.419 39.225 0.00 0.00 H -ATOM 4456 CG2 ILE 278 11.663 30.949 37.872 0.00 0.00 C -ATOM 4457 HG21 ILE 278 11.288 30.161 37.219 0.00 0.00 H -ATOM 4458 HG22 ILE 278 10.770 31.423 38.279 0.00 0.00 H -ATOM 4459 HG23 ILE 278 12.104 31.756 37.287 0.00 0.00 H -ATOM 4460 CG1 ILE 278 14.027 30.093 38.509 0.00 0.00 C -ATOM 4461 HG12 ILE 278 14.406 30.823 37.793 0.00 0.00 H -ATOM 4462 HG13 ILE 278 14.827 30.069 39.248 0.00 0.00 H -ATOM 4463 CD1 ILE 278 14.117 28.775 37.682 0.00 0.00 C -ATOM 4464 HD11 ILE 278 15.091 28.586 37.228 0.00 0.00 H -ATOM 4465 HD12 ILE 278 13.869 27.997 38.404 0.00 0.00 H -ATOM 4466 HD13 ILE 278 13.394 28.788 36.867 0.00 0.00 H -ATOM 4467 C ILE 278 11.382 31.976 40.564 0.00 0.00 C -ATOM 4468 O ILE 278 11.418 33.179 40.309 0.00 0.00 O -ATOM 4469 N PRO 279 10.363 31.427 41.232 0.00 0.00 N -ATOM 4470 CD PRO 279 10.109 30.129 41.569 0.00 0.00 C -ATOM 4471 HD2 PRO 279 10.977 29.719 42.085 0.00 0.00 H -ATOM 4472 HD3 PRO 279 9.870 29.661 40.614 0.00 0.00 H -ATOM 4473 CG PRO 279 8.942 30.082 42.500 0.00 0.00 C -ATOM 4474 HG2 PRO 279 9.268 30.353 43.504 0.00 0.00 H -ATOM 4475 HG3 PRO 279 8.406 29.133 42.524 0.00 0.00 H -ATOM 4476 CB PRO 279 8.092 31.218 41.933 0.00 0.00 C -ATOM 4477 HB2 PRO 279 7.376 31.589 42.666 0.00 0.00 H -ATOM 4478 HB3 PRO 279 7.540 30.925 41.040 0.00 0.00 H -ATOM 4479 CA PRO 279 9.162 32.243 41.535 0.00 0.00 C -ATOM 4480 HA PRO 279 8.856 32.729 40.608 0.00 0.00 H -ATOM 4481 C PRO 279 9.323 33.349 42.643 0.00 0.00 C -ATOM 4482 O PRO 279 8.646 34.416 42.607 0.00 0.00 O -ATOM 4483 N ILE 280 10.283 33.093 43.515 0.00 0.00 N -ATOM 4484 H ILE 280 10.747 32.197 43.485 0.00 0.00 H -ATOM 4485 CA ILE 280 10.788 34.151 44.406 0.00 0.00 C -ATOM 4486 HA ILE 280 9.851 34.595 44.742 0.00 0.00 H -ATOM 4487 CB ILE 280 11.470 33.568 45.675 0.00 0.00 C -ATOM 4488 HB ILE 280 12.411 33.068 45.443 0.00 0.00 H -ATOM 4489 CG2 ILE 280 11.853 34.659 46.660 0.00 0.00 C -ATOM 4490 HG21 ILE 280 12.337 34.263 47.552 0.00 0.00 H -ATOM 4491 HG22 ILE 280 12.528 35.268 46.058 0.00 0.00 H -ATOM 4492 HG23 ILE 280 10.996 35.291 46.893 0.00 0.00 H -ATOM 4493 CG1 ILE 280 10.463 32.580 46.405 0.00 0.00 C -ATOM 4494 HG12 ILE 280 10.303 31.657 45.849 0.00 0.00 H -ATOM 4495 HG13 ILE 280 10.875 32.320 47.380 0.00 0.00 H -ATOM 4496 CD1 ILE 280 9.079 33.166 46.799 0.00 0.00 C -ATOM 4497 HD11 ILE 280 9.132 34.170 47.221 0.00 0.00 H -ATOM 4498 HD12 ILE 280 8.421 33.159 45.930 0.00 0.00 H -ATOM 4499 HD13 ILE 280 8.648 32.511 47.556 0.00 0.00 H -ATOM 4500 C ILE 280 11.598 35.249 43.744 0.00 0.00 C -ATOM 4501 O ILE 280 11.114 36.389 43.870 0.00 0.00 O -ATOM 4502 N LEU 281 12.643 34.899 43.005 0.00 0.00 N -ATOM 4503 H LEU 281 12.939 33.935 42.947 0.00 0.00 H -ATOM 4504 CA LEU 281 13.488 35.892 42.371 0.00 0.00 C -ATOM 4505 HA LEU 281 13.915 36.523 43.151 0.00 0.00 H -ATOM 4506 CB LEU 281 14.640 35.160 41.698 0.00 0.00 C -ATOM 4507 HB2 LEU 281 14.258 34.394 41.023 0.00 0.00 H -ATOM 4508 HB3 LEU 281 15.137 35.895 41.065 0.00 0.00 H -ATOM 4509 CG LEU 281 15.658 34.515 42.680 0.00 0.00 C -ATOM 4510 HG LEU 281 15.180 33.852 43.402 0.00 0.00 H -ATOM 4511 CD1 LEU 281 16.550 33.623 41.859 0.00 0.00 C -ATOM 4512 HD11 LEU 281 17.308 33.053 42.396 0.00 0.00 H -ATOM 4513 HD12 LEU 281 15.968 32.901 41.284 0.00 0.00 H -ATOM 4514 HD13 LEU 281 17.082 34.252 41.146 0.00 0.00 H -ATOM 4515 CD2 LEU 281 16.518 35.567 43.263 0.00 0.00 C -ATOM 4516 HD21 LEU 281 15.938 36.124 43.999 0.00 0.00 H -ATOM 4517 HD22 LEU 281 17.319 34.989 43.724 0.00 0.00 H -ATOM 4518 HD23 LEU 281 16.865 36.261 42.497 0.00 0.00 H -ATOM 4519 C LEU 281 12.756 36.858 41.478 0.00 0.00 C -ATOM 4520 O LEU 281 13.037 38.062 41.555 0.00 0.00 O -ATOM 4521 N LYS 282 11.779 36.344 40.698 0.00 0.00 N -ATOM 4522 H LYS 282 11.638 35.348 40.609 0.00 0.00 H -ATOM 4523 CA LYS 282 10.867 37.162 39.758 0.00 0.00 C -ATOM 4524 HA LYS 282 11.476 37.821 39.139 0.00 0.00 H -ATOM 4525 CB LYS 282 10.139 36.241 38.760 0.00 0.00 C -ATOM 4526 HB2 LYS 282 10.863 35.523 38.376 0.00 0.00 H -ATOM 4527 HB3 LYS 282 9.494 35.585 39.344 0.00 0.00 H -ATOM 4528 CG LYS 282 9.420 36.825 37.584 0.00 0.00 C -ATOM 4529 HG2 LYS 282 8.594 37.496 37.822 0.00 0.00 H -ATOM 4530 HG3 LYS 282 10.202 37.456 37.162 0.00 0.00 H -ATOM 4531 CD LYS 282 9.034 35.781 36.482 0.00 0.00 C -ATOM 4532 HD2 LYS 282 9.926 35.174 36.330 0.00 0.00 H -ATOM 4533 HD3 LYS 282 8.325 35.078 36.920 0.00 0.00 H -ATOM 4534 CE LYS 282 8.441 36.311 35.163 0.00 0.00 C -ATOM 4535 HE2 LYS 282 9.148 37.090 34.878 0.00 0.00 H -ATOM 4536 HE3 LYS 282 8.542 35.527 34.413 0.00 0.00 H -ATOM 4537 NZ LYS 282 7.036 36.822 35.331 0.00 0.00 N -ATOM 4538 HZ1 LYS 282 6.971 37.474 36.100 0.00 0.00 H -ATOM 4539 HZ2 LYS 282 6.577 37.157 34.496 0.00 0.00 H -ATOM 4540 HZ3 LYS 282 6.531 36.030 35.704 0.00 0.00 H -ATOM 4541 C LYS 282 9.902 38.075 40.582 0.00 0.00 C -ATOM 4542 O LYS 282 9.739 39.231 40.156 0.00 0.00 O -ATOM 4543 N THR 283 9.312 37.575 41.682 0.00 0.00 N -ATOM 4544 H THR 283 9.474 36.604 41.911 0.00 0.00 H -ATOM 4545 CA THR 283 8.346 38.337 42.560 0.00 0.00 C -ATOM 4546 HA THR 283 7.670 38.919 41.933 0.00 0.00 H -ATOM 4547 CB THR 283 7.425 37.460 43.483 0.00 0.00 C -ATOM 4548 HB THR 283 6.863 38.106 44.157 0.00 0.00 H -ATOM 4549 CG2 THR 283 6.477 36.613 42.654 0.00 0.00 C -ATOM 4550 HG21 THR 283 6.942 36.320 41.713 0.00 0.00 H -ATOM 4551 HG22 THR 283 6.135 35.731 43.195 0.00 0.00 H -ATOM 4552 HG23 THR 283 5.602 37.259 42.576 0.00 0.00 H -ATOM 4553 OG1 THR 283 8.124 36.627 44.280 0.00 0.00 O -ATOM 4554 HG1 THR 283 8.383 35.821 43.826 0.00 0.00 H -ATOM 4555 C THR 283 9.023 39.402 43.390 0.00 0.00 C -ATOM 4556 O THR 283 8.524 40.505 43.570 0.00 0.00 O -ATOM 4557 N VAL 284 10.309 39.229 43.747 0.00 0.00 N -ATOM 4558 H VAL 284 10.691 38.296 43.682 0.00 0.00 H -ATOM 4559 CA VAL 284 11.116 40.275 44.409 0.00 0.00 C -ATOM 4560 HA VAL 284 10.428 40.819 45.057 0.00 0.00 H -ATOM 4561 CB VAL 284 12.207 39.809 45.425 0.00 0.00 C -ATOM 4562 HB VAL 284 12.916 39.344 44.740 0.00 0.00 H -ATOM 4563 CG1 VAL 284 13.077 40.770 46.200 0.00 0.00 C -ATOM 4564 HG11 VAL 284 13.841 40.131 46.642 0.00 0.00 H -ATOM 4565 HG12 VAL 284 13.531 41.602 45.661 0.00 0.00 H -ATOM 4566 HG13 VAL 284 12.537 41.262 47.010 0.00 0.00 H -ATOM 4567 CG2 VAL 284 11.612 38.858 46.456 0.00 0.00 C -ATOM 4568 HG21 VAL 284 12.304 38.744 47.290 0.00 0.00 H -ATOM 4569 HG22 VAL 284 10.716 39.226 46.954 0.00 0.00 H -ATOM 4570 HG23 VAL 284 11.416 37.894 45.986 0.00 0.00 H -ATOM 4571 C VAL 284 11.696 41.293 43.427 0.00 0.00 C -ATOM 4572 O VAL 284 11.516 42.487 43.671 0.00 0.00 O -ATOM 4573 N HID 285 12.146 40.916 42.208 0.00 0.00 N -ATOM 4574 H HID 285 12.344 39.927 42.142 0.00 0.00 H -ATOM 4575 CA HID 285 12.292 41.695 40.967 0.00 0.00 C -ATOM 4576 HA HID 285 13.122 42.389 41.097 0.00 0.00 H -ATOM 4577 CB HID 285 12.649 40.823 39.731 0.00 0.00 C -ATOM 4578 HB2 HID 285 13.730 40.841 39.592 0.00 0.00 H -ATOM 4579 HB3 HID 285 12.230 39.828 39.880 0.00 0.00 H -ATOM 4580 CG HID 285 12.204 41.274 38.365 0.00 0.00 C -ATOM 4581 ND1 HID 285 12.907 42.183 37.561 0.00 0.00 N -ATOM 4582 HD1 HID 285 13.672 42.784 37.830 0.00 0.00 H -ATOM 4583 CE1 HID 285 12.341 42.186 36.334 0.00 0.00 C -ATOM 4584 HE1 HID 285 12.593 42.831 35.506 0.00 0.00 H -ATOM 4585 NE2 HID 285 11.279 41.357 36.369 0.00 0.00 N -ATOM 4586 CD2 HID 285 11.214 40.765 37.612 0.00 0.00 C -ATOM 4587 HD2 HID 285 10.396 40.141 37.943 0.00 0.00 H -ATOM 4588 C HID 285 11.037 42.601 40.810 0.00 0.00 C -ATOM 4589 O HID 285 11.122 43.797 40.779 0.00 0.00 O -ATOM 4590 N GLU 286 9.889 41.934 40.587 0.00 0.00 N -ATOM 4591 H GLU 286 9.863 40.925 40.551 0.00 0.00 H -ATOM 4592 CA GLU 286 8.685 42.654 40.247 0.00 0.00 C -ATOM 4593 HA GLU 286 8.993 43.203 39.357 0.00 0.00 H -ATOM 4594 CB GLU 286 7.579 41.651 39.794 0.00 0.00 C -ATOM 4595 HB2 GLU 286 7.976 41.163 38.904 0.00 0.00 H -ATOM 4596 HB3 GLU 286 7.393 40.932 40.592 0.00 0.00 H -ATOM 4597 CG GLU 286 6.154 42.142 39.571 0.00 0.00 C -ATOM 4598 HG2 GLU 286 5.384 41.428 39.280 0.00 0.00 H -ATOM 4599 HG3 GLU 286 5.722 42.536 40.491 0.00 0.00 H -ATOM 4600 CD GLU 286 6.074 43.254 38.493 0.00 0.00 C -ATOM 4601 OE1 GLU 286 6.939 43.259 37.576 0.00 0.00 O -ATOM 4602 OE2 GLU 286 5.053 43.999 38.512 0.00 0.00 O -ATOM 4603 C GLU 286 8.214 43.614 41.381 0.00 0.00 C -ATOM 4604 O GLU 286 7.693 44.703 41.092 0.00 0.00 O -ATOM 4605 N LYS 287 8.461 43.296 42.597 0.00 0.00 N -ATOM 4606 H LYS 287 9.011 42.484 42.836 0.00 0.00 H -ATOM 4607 CA LYS 287 8.126 44.141 43.845 0.00 0.00 C -ATOM 4608 HA LYS 287 7.084 44.458 43.795 0.00 0.00 H -ATOM 4609 CB LYS 287 8.479 43.464 45.193 0.00 0.00 C -ATOM 4610 HB2 LYS 287 7.892 42.557 45.337 0.00 0.00 H -ATOM 4611 HB3 LYS 287 9.494 43.101 45.028 0.00 0.00 H -ATOM 4612 CG LYS 287 8.422 44.350 46.538 0.00 0.00 C -ATOM 4613 HG2 LYS 287 9.107 45.198 46.556 0.00 0.00 H -ATOM 4614 HG3 LYS 287 7.416 44.722 46.729 0.00 0.00 H -ATOM 4615 CD LYS 287 8.830 43.521 47.782 0.00 0.00 C -ATOM 4616 HD2 LYS 287 8.362 42.539 47.705 0.00 0.00 H -ATOM 4617 HD3 LYS 287 9.919 43.540 47.743 0.00 0.00 H -ATOM 4618 CE LYS 287 8.454 44.322 49.047 0.00 0.00 C -ATOM 4619 HE2 LYS 287 8.966 45.279 48.953 0.00 0.00 H -ATOM 4620 HE3 LYS 287 7.367 44.404 49.061 0.00 0.00 H -ATOM 4621 NZ LYS 287 8.985 43.742 50.237 0.00 0.00 N -ATOM 4622 HZ1 LYS 287 8.593 42.812 50.194 0.00 0.00 H -ATOM 4623 HZ2 LYS 287 9.965 43.566 50.068 0.00 0.00 H -ATOM 4624 HZ3 LYS 287 8.699 44.277 51.044 0.00 0.00 H -ATOM 4625 C LYS 287 8.953 45.408 43.782 0.00 0.00 C -ATOM 4626 O LYS 287 8.466 46.452 44.219 0.00 0.00 O -ATOM 4627 N TYR 288 10.169 45.389 43.219 0.00 0.00 N -ATOM 4628 H TYR 288 10.516 44.511 42.861 0.00 0.00 H -ATOM 4629 CA TYR 288 11.028 46.596 43.154 0.00 0.00 C -ATOM 4630 HA TYR 288 10.520 47.357 43.747 0.00 0.00 H -ATOM 4631 CB TYR 288 12.344 46.235 43.798 0.00 0.00 C -ATOM 4632 HB2 TYR 288 12.880 45.425 43.304 0.00 0.00 H -ATOM 4633 HB3 TYR 288 13.016 47.046 43.518 0.00 0.00 H -ATOM 4634 CG TYR 288 12.291 45.982 45.236 0.00 0.00 C -ATOM 4635 CD1 TYR 288 12.166 47.069 46.136 0.00 0.00 C -ATOM 4636 HD1 TYR 288 12.028 48.071 45.757 0.00 0.00 H -ATOM 4637 CE1 TYR 288 12.311 46.830 47.548 0.00 0.00 C -ATOM 4638 HE1 TYR 288 12.117 47.648 48.225 0.00 0.00 H -ATOM 4639 CZ TYR 288 12.350 45.536 48.079 0.00 0.00 C -ATOM 4640 OH TYR 288 12.451 45.285 49.458 0.00 0.00 O -ATOM 4641 HH TYR 288 12.259 44.368 49.665 0.00 0.00 H -ATOM 4642 CE2 TYR 288 12.444 44.487 47.173 0.00 0.00 C -ATOM 4643 HE2 TYR 288 12.686 43.497 47.530 0.00 0.00 H -ATOM 4644 CD2 TYR 288 12.424 44.655 45.769 0.00 0.00 C -ATOM 4645 HD2 TYR 288 12.470 43.840 45.061 0.00 0.00 H -ATOM 4646 C TYR 288 11.149 47.059 41.694 0.00 0.00 C -ATOM 4647 O TYR 288 12.161 47.796 41.379 0.00 0.00 O -ATOM 4648 N GLN 289 10.244 46.636 40.772 0.00 0.00 N -ATOM 4649 H GLN 289 9.571 45.936 41.049 0.00 0.00 H -ATOM 4650 CA GLN 289 10.171 47.050 39.326 0.00 0.00 C -ATOM 4651 HA GLN 289 10.969 46.517 38.808 0.00 0.00 H -ATOM 4652 CB GLN 289 8.902 46.574 38.616 0.00 0.00 C -ATOM 4653 HB2 GLN 289 8.558 45.636 39.051 0.00 0.00 H -ATOM 4654 HB3 GLN 289 8.103 47.280 38.844 0.00 0.00 H -ATOM 4655 CG GLN 289 8.937 46.444 37.073 0.00 0.00 C -ATOM 4656 HG2 GLN 289 7.956 46.235 36.648 0.00 0.00 H -ATOM 4657 HG3 GLN 289 9.257 47.371 36.597 0.00 0.00 H -ATOM 4658 CD GLN 289 9.838 45.229 36.629 0.00 0.00 C -ATOM 4659 OE1 GLN 289 10.945 45.388 36.034 0.00 0.00 O -ATOM 4660 NE2 GLN 289 9.584 43.960 36.980 0.00 0.00 N -ATOM 4661 HE21 GLN 289 8.669 43.772 37.364 0.00 0.00 H -ATOM 4662 HE22 GLN 289 10.168 43.209 36.641 0.00 0.00 H -ATOM 4663 C GLN 289 10.320 48.599 39.086 0.00 0.00 C -ATOM 4664 O GLN 289 11.101 49.106 38.301 0.00 0.00 O -ATOM 4665 N NME 290 9.526 49.385 39.902 0.00 0.00 N -ATOM 4666 H NME 290 8.999 48.964 40.653 0.00 0.00 H -ATOM 4667 CH3 NME 290 9.650 50.831 40.033 0.00 0.00 C -ATOM 4668 HH31 NME 290 9.171 51.018 40.995 0.00 0.00 H -ATOM 4669 HH32 NME 290 10.706 51.083 40.136 0.00 0.00 H -ATOM 4670 HH33 NME 290 9.113 51.282 39.199 0.00 0.00 H -END diff --git a/examples/protein-ligand/cli/protein-ligand.yaml b/examples/protein-ligand/cli/protein-ligand.yaml deleted file mode 100644 index 16ea5b4d1..000000000 --- a/examples/protein-ligand/cli/protein-ligand.yaml +++ /dev/null @@ -1,79 +0,0 @@ -#provide the full path of the protein PDB file -protein_pdb: Tyk2_protein.pdb -#provide the path to the ligand file with coordinates -ligand_file: Tyk2_ligands_shifted.sdf - -#The ligand file contains multiple ligands. Choose the indices of the ligands -#between which we should compute a relative free energy -old_ligand_index: 0 -new_ligand_index: 3 - -# OpenMM ffxml force field files installed via the openmm-forcefields package -# for biopolymers and solvents. -# Note that small molecule force field files should NOT be included here. -forcefield_files: - - amber/ff14SB.xml # ff14SB protein force field - - amber/tip3p_standard.xml # TIP3P and recommended monovalent ion parameters - - amber/tip3p_HFE_multivalent.xml # for divalent ions - - amber/phosaa10.xml # HANDLES THE TPO - -# Small molecule force field -# We recommnd one of ['gaff-1.81', 'gaff-2.11', 'smirnoff99Frosst-1.1.0', 'openff-2.0.0'] -small_molecule_forcefield: openff-2.0.0 - -#the temperature and pressure of the simulation, as well as how much solvent paddding to add -#units: -#pressure: atm -#temperature: Kelvin -#padding: angstroms -pressure: 1.0 -temperature: 300.0 -solvent_padding: 9.0 - -atom_expression: - - IntType -bond_expession: - - DefaultBonds - -#number of equilibrium steps per move application -n_steps_per_move_application: 1 - -#the type of free energy calculation. -#currently, this could be either nonequilibrium, sams or repex -fe_type: repex - -#checkpoint interval in iterations: -checkpoint_interval: 50 - -#number of iterations -n_cycles: 4 - -#The number of SAMS states -n_states: 3 - -#the number of equilibration iterations: -n_equilibration_iterations: 0 - -#where to put the trajectories -trajectory_directory: temp/offlig10to24 - -#how to prefix the trajectory files (project-specific name) -trajectory_prefix: out - -#which atoms to save (MDTraj selection syntax) -atom_selection: not water - -#which phases do we want to run. Any combination or number of complex, solvent or vacuum will be accepted -phases: - - vacuum - - solvent - - complex - -#timestep in fs -timestep: 4. - -# Interval in iterations to use for offline real time analysis -offline-freq: 2 - -# Create unsampled endstates for long-range sterics correction -unsampled_endstates: True diff --git a/perses/analysis/analysis.py b/perses/analysis/analysis.py index 4a05a62d6..0c0b7d769 100644 --- a/perses/analysis/analysis.py +++ b/perses/analysis/analysis.py @@ -15,7 +15,7 @@ import numpy as np import itertools -import pymbar +from openmmtools.multistate.pymbar import _pymbar_bar from perses import storage import seaborn as sns @@ -203,7 +203,7 @@ def get_free_energies(self, environment): resampled_w_F = np.random.choice(w_F, len(w_F), replace=True) resampled_w_R = np.random.choice(w_R, len(w_R), replace=True) - [df, ddf] = pymbar.BAR(resampled_w_F, resampled_w_R) + [df, ddf] = _pymbar_bar(resampled_w_F, resampled_w_R) bootstrapped_bar[i] = df free_energies[state_pair] = [np.mean(bootstrapped_bar), np.std(bootstrapped_bar)] diff --git a/perses/analysis/fah_analysis.py b/perses/analysis/fah_analysis.py index 0025e9688..83ac0bc62 100644 --- a/perses/analysis/fah_analysis.py +++ b/perses/analysis/fah_analysis.py @@ -2,7 +2,7 @@ import numpy as np import pandas as pd import seaborn as sns -from pymbar import BAR +from openmmtools.multistate.pymbar import _pymbar_bar import matplotlib.pyplot as plt import seaborn from simtk.openmm import unit @@ -160,7 +160,7 @@ def _bootstrap_BAR(run, phase, gen_id, n_bootstrap): f"less than {min_num_work_values} reverse work values (got {len(r_works)})" ) - fe, err = bootstrap_uncorrelated(BAR, n_iters=n_bootstrap)( + fe, err = bootstrap_uncorrelated(_pymbar_bar, n_iters=n_bootstrap)( f_works.values, r_works.values ) @@ -227,7 +227,7 @@ def _process_phase(i, phase): axes[i].set_title(phase) # TODO add bootstrapping here - d[f"{phase}_fes"] = BAR(np.asarray(all_forward), np.asarray(all_reverse)) + d[f"{phase}_fes"] = _pymbar_bar(np.asarray(all_forward), np.asarray(all_reverse)) for i, phase in enumerate(projects.keys()): try: diff --git a/perses/annihilation/relative.py b/perses/annihilation/relative.py index 3f69f07aa..5b7f5ff96 100644 --- a/perses/annihilation/relative.py +++ b/perses/annihilation/relative.py @@ -254,14 +254,14 @@ def __init__(self, _logger.info("Adding and mapping old atoms to hybrid system...") for particle_idx in range(self._topology_proposal.n_atoms_old): particle_mass_old = self._old_system.getParticleMass(particle_idx) - + if particle_idx in self._topology_proposal.old_to_new_atom_map.keys(): particle_index_in_new_system = self._topology_proposal.old_to_new_atom_map[particle_idx] particle_mass_new = self._new_system.getParticleMass(particle_index_in_new_system) particle_mass = (particle_mass_old + particle_mass_new) / 2 # Take the average of the masses if the atom is mapped else: particle_mass = particle_mass_old - + hybrid_idx = self._hybrid_system.addParticle(particle_mass) self._old_to_hybrid_map[particle_idx] = hybrid_idx @@ -758,22 +758,20 @@ def _add_nonbonded_force_terms(self, add_custom_sterics_force=True): # Create a CustomNonbondedForce to handle alchemically interpolated nonbonded parameters. # Select functional form based on nonbonded method. # TODO: check _nonbonded_custom_ewald and _nonbonded_custom_cutoff since they take arguments that are never used... + r_cutoff = self._old_system_forces['NonbondedForce'].getCutoffDistance() + sterics_energy_expression = self._nonbonded_custom(self._softcore_LJ_v2) if self._nonbonded_method in [openmm.NonbondedForce.NoCutoff]: _logger.info("\t_add_nonbonded_force_terms: nonbonded_method is NoCutoff") sterics_energy_expression = self._nonbonded_custom(self._softcore_LJ_v2) elif self._nonbonded_method in [openmm.NonbondedForce.CutoffPeriodic, openmm.NonbondedForce.CutoffNonPeriodic]: _logger.info("\t_add_nonbonded_force_terms: nonbonded_method is Cutoff(Periodic or NonPeriodic)") epsilon_solvent = self._old_system_forces['NonbondedForce'].getReactionFieldDielectric() - r_cutoff = self._old_system_forces['NonbondedForce'].getCutoffDistance() - sterics_energy_expression = self._nonbonded_custom(self._softcore_LJ_v2) standard_nonbonded_force.setReactionFieldDielectric(epsilon_solvent) standard_nonbonded_force.setCutoffDistance(r_cutoff) elif self._nonbonded_method in [openmm.NonbondedForce.PME, openmm.NonbondedForce.Ewald]: _logger.info("\t_add_nonbonded_force_terms: nonbonded_method is PME or Ewald") [alpha_ewald, nx, ny, nz] = self._old_system_forces['NonbondedForce'].getPMEParameters() delta = self._old_system_forces['NonbondedForce'].getEwaldErrorTolerance() - r_cutoff = self._old_system_forces['NonbondedForce'].getCutoffDistance() - sterics_energy_expression = self._nonbonded_custom(self._softcore_LJ_v2) standard_nonbonded_force.setPMEParameters(alpha_ewald, nx, ny, nz) standard_nonbonded_force.setEwaldErrorTolerance(delta) standard_nonbonded_force.setCutoffDistance(r_cutoff) @@ -798,8 +796,10 @@ def _add_nonbonded_force_terms(self, add_custom_sterics_force=True): raise e sterics_custom_nonbonded_force = openmm.CustomNonbondedForce(total_sterics_energy) + sterics_custom_nonbonded_force.setCutoffDistance(r_cutoff) # Match cutoff from non-custom NB forces if self._softcore_LJ_v2: sterics_custom_nonbonded_force.addGlobalParameter("softcore_alpha", self._softcore_LJ_v2_alpha) + else: sterics_custom_nonbonded_force.addGlobalParameter("softcore_alpha", self.softcore_alpha) @@ -1834,7 +1834,7 @@ def handle_old_new_exceptions(self): nonbonded_exceptions_force = openmm.CustomBondForce(old_new_nonbonded_exceptions) - name = f"{nonbonded_exceptions_force.__class__.__name__}_exceptions" + name = f"{nonbonded_exceptions_force.__class__.__name__}_exceptions" nonbonded_exceptions_force.setName(name) self._hybrid_system.addForce(nonbonded_exceptions_force) _logger.debug(f"\thandle_old_new_exceptions: {nonbonded_exceptions_force} added to hybrid system") @@ -2745,7 +2745,7 @@ class RESTCapableHybridTopologyFactory(HybridTopologyFactory): - is_rest - indicates whether the atom is in the rest region (1), otherwise 0 - is_nonrest_solute - indicates whether the atom is outside the rest region and is solute (1), otherwise 0 - is_nonrest_solvent - indicates whether the atom is outside the rest region and is solvent (1), otherwise 0 - These per particle parameters are defined to allow for scaling of rest-solvent interactions by beta/beta0, if desired. + These per particle parameters are defined to allow for scaling of rest-solvent interactions by beta/beta0, if desired. If the scaling of rest-solvent interactions is desired, the functional form will need to be changed. In order to avoid singularities in the alchemical region (specifically in interactions of unique old/new atoms), @@ -2774,11 +2774,11 @@ class RESTCapableHybridTopologyFactory(HybridTopologyFactory): _default_exceptions_expression_list : list of str strings that will form the custom expression that will be used to create the CustomBondForce for exceptions _default_electrostatics_expression : str - the custom expression that will be used to create the CustomNonbondedForce for electrostatics (created from joining the corresponding list of strings) + the custom expression that will be used to create the CustomNonbondedForce for electrostatics (created from joining the corresponding list of strings) _default_sterics_expression : str the custom expression that will be used to create the CustomNonbondedForce for sterics (created from joining the corresponding list of strings) _default_exceptions_expression : str - the custom expression that will be used to create the CustomBondForce for exceptions (created from joining the corresponding list of strings) + the custom expression that will be used to create the CustomBondForce for exceptions (created from joining the corresponding list of strings) _topology_proposal : perses.rjmc.topology_proposal.TopologyProposal topology proposal of the old-to-new transformation _old_system : openmm.System @@ -2819,7 +2819,7 @@ class RESTCapableHybridTopologyFactory(HybridTopologyFactory): key: name of the atom class (unique_old_atoms, unique_new_atoms, core_atoms, environment_atoms) value: set of (hybrid-indexed) atoms in the atom class _hybrid_positions : [l,3] np.ndarray of float - positions of coordinates of hybrid system, where l is the number of atoms in the hybrid system + positions of coordinates of hybrid system, where l is the number of atoms in the hybrid system _hybrid_topology : mdtraj.Topology topology for the hybrid system _rest_radius : float @@ -2828,12 +2828,12 @@ class RESTCapableHybridTopologyFactory(HybridTopologyFactory): list of (hybrid-indexed) atoms that should be considered as part of the rest region _atom_idx_to_object : dict of key: int, value: openmm or mtraj atom object key: hybrid system index for the atom, value: openmm.app.topology.Atom or mdtraj.topology.Atom object (depending on what class type self._hybrid_topology is) - _old_system_exceptions : dict of key: tuple of ints, value: list of floats + _old_system_exceptions : dict of key: tuple of ints, value: list of floats key: old system indices of the atoms in the exception, value: chargeProd (units of the proton charge squared), sigma (nm), and epsilon (kJ/mol) for the exception _new_system_exceptions : dict of key: tuple of ints, value: list of floats key: new system indices of the atoms in the exception, value: chargeProd (units of the proton charge squared), sigma (nm), and epsilon (kJ/mol) for the exception """ - + # Constants copied from: https://github.com/openmm/openmm/blob/master/platforms/reference/include/SimTKOpenMMRealType.h#L89. These will be imported directly once we have addresssed https://github.com/choderalab/openmmtools/issues/522 M_PI = 3.14159265358979323846 E_CHARGE = (1.602176634e-19) @@ -3200,7 +3200,7 @@ def __init__(self, def _generate_rest_region(self): """ Generate rest region. - + Returns ------- rest_atoms @@ -3309,28 +3309,26 @@ def _is_solvent(particle_index, positive_ion_name="NA", negative_ion_name="CL", else: return False - assert type(particles) in [type(set()), int], f"`particles` must be an integer or a set, got {type(particles)}." - if isinstance(particles, int): - rest_id = [0, 1, 0] # Set the default scale_id to nonrest solute + rest_id = [0, 1, 0] # Set the default rest_id to nonrest solute if not self._rest_region: - return rest_id # If there are no rest regions, set everything as nonrest_solute bc these atoms are not scaled + return rest_id else: - if particles in self._rest_region: # Here, particles is a single int + if particles in self._rest_region: # The particle is in the REST region rest_id = [1, 0, 0] - elif _is_solvent(particles): # If the particle is not in a rest region, check if it is a solvent atom + elif _is_solvent(particles): # The particle is a non-rest solvent atom rest_id = [0, 0, 1] return rest_id elif isinstance(particles, set): - rest_id = [0, 0, 1] # Set the default scale_id to nonrest solute + rest_id = [0, 0, 1] # Set the default rest_id to nonrest solute if not self._rest_region: - return rest_id # If there are no scale regions, set everything as nonrest bc these atoms are not scaled + return rest_id else: - if particles.intersection(self._rest_region) != set(): # At least one of the particles is in the idx_th rest region - if particles.issubset(self._rest_region): # Then this term is wholly in the rest region + if particles.intersection(self._rest_region) != set(): # At least one of the particles is in the rest region + if particles.issubset(self._rest_region): # All particles are in the rest region rest_id = [1, 0, 0] - else: # It is inter region + else: # At least one (but not all) particles are in the rest region rest_id = [0, 1, 0] return rest_id @@ -3440,8 +3438,8 @@ def _create_bond_force(self): custom_bond_force.addPerBondParameter('is_unique_new') # Add per-bond parameters for defining energy - custom_bond_force.addPerBondParameter('length_old') # old bond length - custom_bond_force.addPerBondParameter('length_new') # new bond length + custom_bond_force.addPerBondParameter('length_old') # old equilibrium bond length + custom_bond_force.addPerBondParameter('length_new') # new equilibrium bond length custom_bond_force.addPerBondParameter('K_old') # old spring constant custom_bond_force.addPerBondParameter('K_new') # new spring constant @@ -3494,7 +3492,7 @@ def _copy_bonds(self): rest_id = self.get_rest_identifier(idx_set) alch_id, atom_class = self.get_alch_identifier(idx_set) - # Get the old terms and if they exist, the old terms + # Get the old terms and if they exist, the new terms old_bond_idx, r0_old, k_old = old_term_collector[hybrid_index_pair] try: new_bond_idx, r0_new, k_new = new_term_collector[hybrid_index_pair] @@ -3586,8 +3584,8 @@ def _create_angle_force(self): custom_angle_force.addPerAngleParameter('is_unique_new') # Add per-angle parameters for defining energy - custom_angle_force.addPerAngleParameter('theta0_old') # old angle length - custom_angle_force.addPerAngleParameter('theta0_new') # new angle length + custom_angle_force.addPerAngleParameter('theta0_old') # old equilibrium angle + custom_angle_force.addPerAngleParameter('theta0_new') # new equilibrium angle custom_angle_force.addPerAngleParameter('K_old') # old spring constant custom_angle_force.addPerAngleParameter('K_new') # new spring constant @@ -3837,7 +3835,7 @@ def _copy_torsions(self): # Now iterate over the new term collector and add appropriate torsions. for new_torsion_idx in range(new_system_torsion_force.getNumTorsions()): - + # Get new terms and hybrid indices p1, p2, p3, p4, periodicity_new, phase_new, K_new = new_system_torsion_force.getTorsionParameters(new_torsion_idx) # Grab the parameters hybrid_p1, hybrid_p2, hybrid_p3, hybrid_p4 = self._new_to_hybrid_map[p1], self._new_to_hybrid_map[p2], self._new_to_hybrid_map[p3], self._new_to_hybrid_map[p4] # Get hybrid indices diff --git a/perses/app/cli.py b/perses/app/cli.py index a94cebf9c..be003cc66 100644 --- a/perses/app/cli.py +++ b/perses/app/cli.py @@ -88,12 +88,14 @@ def _test_platform(platform_name): def cli(yaml, platform_name, override): """Run perses relative free energy calculation.""" from perses.app.setup_relative_calculation import run + from perses import __version__ as perses_version logging.basicConfig( format="%(asctime)s %(levelname)-8s %(message)s", level=LOGLEVEL, datefmt="%Y-%m-%d %H:%M:%S", ) click.echo(click.style(percy, fg="bright_magenta")) + click.echo(f"Running perses version: {perses_version}") if override: click.echo("✍️ \t Overrides used") click.echo("🕵️\t Checking OpenEye license") diff --git a/perses/app/relative_hydration.py b/perses/app/relative_hydration.py index b0b29cc89..a92d20608 100644 --- a/perses/app/relative_hydration.py +++ b/perses/app/relative_hydration.py @@ -108,11 +108,11 @@ def check_alchemical_hybrid_elimination_bar(topology_proposal, old_positions, ne bar.update(i) del reverse_context, reverse_integrator - from pymbar import BAR - [df, ddf] = BAR(w_f, w_r) + from openmmtools.multistate.pymbar import _pymbar_bar + [df, ddf] = _pymbar_bar(w_f, w_r) print("df = %12.6f +- %12.5f kT" % (df, ddf)) if __name__=="__main__": topology_proposal, old_positions, new_positions = generate_solvated_hybrid_test_topology() - check_alchemical_hybrid_elimination_bar(topology_proposal, old_positions, new_positions, ncmc_nsteps=100, n_iterations=500) \ No newline at end of file + check_alchemical_hybrid_elimination_bar(topology_proposal, old_positions, new_positions, ncmc_nsteps=100, n_iterations=500) diff --git a/perses/app/relative_setup.py b/perses/app/relative_setup.py index a830e9986..434fc8de8 100644 --- a/perses/app/relative_setup.py +++ b/perses/app/relative_setup.py @@ -9,7 +9,7 @@ from openmmtools.states import ThermodynamicState, CompoundThermodynamicState, SamplerState -import pymbar +from openmmtools.multistate.pymbar import _pymbar_bar, _pymbar_exp, detect_equilibration from cloudpathlib import AnyPath import simtk.openmm as openmm import simtk.openmm.app as app @@ -326,12 +326,6 @@ def __init__(self, self._ligand_md_topology_new = md.Topology.from_openmm(self._ligand_topology_new) _logger.info(f"Created mdtraj topologies for both ligands.") - # We must generate the complex topology and positions before the SystemGenerator is created because if the - # receptor is a mol2, it must be added to mol_list, which is use to create self._molecules, which is fed to the SystemGenerator - if 'complex' in phases: - _logger.info(f"setting up complex phase...") - self._setup_complex_phase() - # Select barostat NONPERIODIC_NONBONDED_METHODS = [app.NoCutoff, app.CutoffNonPeriodic] if pressure is not None: @@ -365,7 +359,7 @@ def __init__(self, spectator_mol = generate_unique_atom_names(spectator_mol) self._spectator_molecules.append(spectator_mol) # add this to a small molecule register - self._molecules.append(Molecule.from_openeye(spectator_mol,allow_undefined_stereo=True)) + molecules.append(Molecule.from_openeye(spectator_mol, allow_undefined_stereo=True)) self._spectator_positions.append(extractPositionsFromOEMol(spectator_mol)) spectator_topology = forcefield_generators.generateTopologyFromOEMol(spectator_mol) self._spectator_md_topologies.append(md.Topology.from_openmm(spectator_topology)) @@ -461,6 +455,9 @@ def __init__(self, else: _logger.info("Skipping counterion") + # Store phase topology and positions in PDB file + self._store_phase_topologies(phase="complex") + if 'solvent' in phases: _logger.info(f"Detected solvent...") @@ -521,6 +518,9 @@ def __init__(self, else: _logger.info("Skipping counterion") + # Store phase topology and positions in PDB file + self._store_phase_topologies(phase="solvent") + if 'vacuum' in phases: _logger.info(f"Detected solvent...") # need to change nonbonded cutoff and remove barostat for vacuum leg @@ -586,6 +586,8 @@ def __init__(self, self._vacuum_forward_neglected_angles = self._geometry_engine.forward_neglected_angle_terms self._vacuum_reverse_neglected_angles = self._geometry_engine.reverse_neglected_angle_terms self._vacuum_geometry_engine = copy.deepcopy(self._geometry_engine) + # Store phase topology and positions in PDB file + self._store_phase_topologies(phase="vacuum") def _setup_complex_phase(self): """ @@ -847,7 +849,6 @@ def _solvate_system(self, topology, positions, model='tip3p',phase='complex', bo The parameterized system, containing a barostat if one was specified. """ # DEBUG: Write PDB file being fed into Modeller to check why MOL isn't being matched - from simtk.openmm.app import PDBFile modeller = app.Modeller(topology, positions) # retaining protein protonation from input files #hs = [atom for atom in modeller.topology.atoms() if atom.element.symbol in ['H'] and atom.residue.name not in ['MOL','OLD','NEW']] @@ -881,13 +882,6 @@ def _solvate_system(self, topology, positions, model='tip3p',phase='complex', bo solvated_system = self._system_generator.create_system(solvated_topology) _logger.info(f"\tSystem parameterized") - if self._trajectory_directory is not None and self._trajectory_prefix is not None: - pdb_filename = AnyPath(f"{self._trajectory_directory}/{self._trajectory_prefix}-{phase}.pdb") - with open(pdb_filename, 'w') as outfile: - PDBFile.writeFile(solvated_topology, solvated_positions, outfile) - else: - _logger.info('Both trajectory_directory and trajectory_prefix need to be provided to save .pdb') - return solvated_topology, solvated_positions, solvated_system def _handle_charge_changes(self, topology_proposal, new_positions): @@ -922,6 +916,62 @@ def _handle_charge_changes(self, topology_proposal, new_positions): # modify the topology proposal modify_atom_classes(new_water_indices_to_ionize, topology_proposal) + def _store_phase_topologies(self, phase: str): + """ + Stores topologies and positions in PDB file for the given the phase, for both the initial (old) and final (new) + states. Stores both solvent and solute whenever possible (only "solute" in vacuum). + + Generates two PDB files, one for each state (old/new). + + Notes + ----- + - The topologies and positions are stored in the specified directory using the global trajectory prefix. + - The directory will be created if it doesn't already exist. + - The topologies and positions are stored as PDB files in the "models" subdirectory of the trajectory directory. + - Both the trajectory directory and trajectory prefix need to be provided in order to store the topologies. + - If any of the directories or files already exist, they will get overwritten. + + Usage + ----- + To store the topologies and positions, make sure to set the `trajectory_directory` and `trajectory_prefix` + attributes before calling this method. + """ + from openmm.app import PDBFile + if self._trajectory_directory is not None and self._trajectory_prefix is not None: + if phase == "complex": + topology_proposal = self.complex_topology_proposal + old_positions = self.complex_old_positions + new_positions = self.complex_new_positions + elif phase == "solvent": + topology_proposal = self.solvent_topology_proposal + old_positions = self.solvent_old_positions + new_positions = self.solvent_new_positions + elif phase == "vacuum": + topology_proposal = self.vacuum_topology_proposal + old_positions = self.vacuum_old_positions + new_positions = self.vacuum_new_positions + + topologies_to_store = { + f"{phase}_old": {"topology": topology_proposal.old_topology, + "positions": old_positions}, + f"{phase}_new": {"topology": topology_proposal.new_topology, + "positions": new_positions}, + } + # Store in "models" subdir -- create if doesn't exist + models_path = f"{self._trajectory_directory}/models" + if not os.path.exists(models_path): + os.makedirs(models_path) + for phase_key, phase_data in topologies_to_store.items(): + pdb_filename = AnyPath(f"{models_path}/{self._trajectory_prefix}_{phase_key}.pdb") + with open(pdb_filename, 'w') as outfile: + PDBFile.writeFile(phase_data["topology"], phase_data["positions"], outfile) + else: + _logger.warning( + 'Not storing topologies. Both trajectory_directory and trajectory_prefix arguments need to' + ' be provided to store topology .pdb files.') + + + @property def complex_topology_proposal(self): return self._complex_topology_proposal @@ -1661,11 +1711,11 @@ def compute_sMC_free_energy(self): """ for _direction, works in self._nonequilibrium_cumulative_work.items(): if works is not None: - self.dg_EXP[_direction] = pymbar.EXP(works[:,-1]) + self.dg_EXP[_direction] = _pymbar_exp(works[:,-1]) if all(work is not None for work in self._nonequilibrium_cumulative_work.values()): #then we can compute a BAR estimate - self.dg_BAR = pymbar.BAR(self._nonequilibrium_cumulative_work['forward'][:,-1], self._nonequilibrium_cumulative_work['reverse'][:,-1]) + self.dg_BAR = _pymbar_bar(self._nonequilibrium_cumulative_work['forward'][:,-1], self._nonequilibrium_cumulative_work['reverse'][:,-1]) def attempt_resample(self, observable = 'ESS', resampling_method = 'multinomial', resample_observable_threshold = 0.5): @@ -2096,7 +2146,7 @@ def _adjust_for_correlation(self, timeseries_array: np.array): Neff_max : float Max number of uncorrelated samples """ - [t0, g, Neff_max] = pymbar.timeseries.detectEquilibration(timeseries_array) + [t0, g, Neff_max] = detect_equilibration(timeseries_array) return timeseries_array[t0:], g, Neff_max @@ -2147,11 +2197,11 @@ def _endpoint_perturbations(self, direction = None, num_subsamples = 100): self._nonalchemical_reduced_potential_differences[start_lambda] = np.array([nonalchemical_reduced_potential_differences[i] for i in nonalch_full_uncorrelated_indices]) #now to bootstrap results - alchemical_exp_results = np.array([pymbar.EXP(np.random.choice(self._alchemical_reduced_potential_differences[_direction], size = (len(self._alchemical_reduced_potential_differences[_direction]))), compute_uncertainty=False) for _ in range(num_subsamples)]) + alchemical_exp_results = np.array([_pymbar_exp(np.random.choice(self._alchemical_reduced_potential_differences[_direction], size = (len(self._alchemical_reduced_potential_differences[_direction]))), compute_uncertainty=False) for _ in range(num_subsamples)]) self._EXP[_direction] = (np.average(alchemical_exp_results), np.std(alchemical_exp_results)/np.sqrt(num_subsamples)) _logger.debug(f"alchemical exp result for {_direction}: {self._EXP[_direction]}") - nonalchemical_exp_results = np.array([pymbar.EXP(np.random.choice(self._nonalchemical_reduced_potential_differences[start_lambda], size = (len(self._nonalchemical_reduced_potential_differences[start_lambda]))), compute_uncertainty=False) for _ in range(num_subsamples)]) + nonalchemical_exp_results = np.array([_pymbar_exp(np.random.choice(self._nonalchemical_reduced_potential_differences[start_lambda], size = (len(self._nonalchemical_reduced_potential_differences[start_lambda]))), compute_uncertainty=False) for _ in range(num_subsamples)]) self._EXP[start_lambda] = (np.average(nonalchemical_exp_results), np.std(nonalchemical_exp_results)/np.sqrt(num_subsamples)) _logger.debug(f"nonalchemical exp result for {start_lambda}: {self._EXP[start_lambda]}") @@ -2167,7 +2217,7 @@ def _alchemical_free_energy(self, num_subsamples = 100): work_subsamples = {'forward': [np.random.choice(self._nonequilibrium_cum_work['forward'], size = (len(self._nonequilibrium_cum_work['forward']))) for _ in range(num_subsamples)], 'reverse': [np.random.choice(self._nonequilibrium_cum_work['reverse'], size = (len(self._nonequilibrium_cum_work['reverse']))) for _ in range(num_subsamples)]} - bar_estimates = np.array([pymbar.BAR(forward_sample, reverse_sample, compute_uncertainty=False) for forward_sample, reverse_sample in zip(work_subsamples['forward'], work_subsamples['reverse'])]) + bar_estimates = np.array([_pymbar_bar(forward_sample, reverse_sample, compute_uncertainty=False) for forward_sample, reverse_sample in zip(work_subsamples['forward'], work_subsamples['reverse'])]) df, ddf = np.average(bar_estimates), np.std(bar_estimates) / np.sqrt(num_subsamples) self._BAR = [df, ddf] return (df, ddf) diff --git a/perses/app/setup_relative_calculation.py b/perses/app/setup_relative_calculation.py index d30655831..46974c01a 100644 --- a/perses/app/setup_relative_calculation.py +++ b/perses/app/setup_relative_calculation.py @@ -149,8 +149,8 @@ def getSetupOptions(filename, override_string=None): setup_options['flatness-criteria'] = 'minimum-visits' _logger.info(f"\t\t\tflatness-criteria not specified: default to minimum-visits.") if 'offline-freq' not in setup_options: - setup_options['offline-freq'] = 10 - _logger.info(f"\t\t\toffline-freq not specified: default to 10.") + setup_options['offline-freq'] = setup_options["checkpoint_interval"] + _logger.info(f"\t\t\toffline-freq not specified: default to checkpoint interval.") if 'gamma0' not in setup_options: setup_options['gamma0'] = 1. _logger.info(f"\t\t\tgamma0 not specified: default to 1.0.") @@ -162,8 +162,8 @@ def getSetupOptions(filename, override_string=None): elif setup_options['fe_type'] == 'repex': _logger.info(f"\t\tfe_type: repex") if 'offline-freq' not in setup_options: - setup_options['offline-freq'] = 10 - _logger.info(f"\t\t\toffline-freq not specified: default to 10.") + setup_options['offline-freq'] = setup_options["checkpoint_interval"] + _logger.info(f"\t\t\toffline-freq not specified: default to checkpoint interval.") elif setup_options['fe_type'] == 'neq': #there are some neq attributes that are not used with the equilibrium samplers... _logger.info(f"\t\tfe_type: neq") if 'n_equilibrium_steps_per_iteration' not in setup_options: @@ -753,7 +753,7 @@ def run_setup(setup_options, serialize_systems=True, build_samplers=True): def run(yaml_filename=None, override_string=None): cli_tool_name = sys.argv[0].split(os.sep)[-1] if cli_tool_name == "perses-relative": - warnings.warn("perses-relative will be removed in 0.11, see https://github.com/choderalab/perses/tree/main/examples/new-cli for new CLI tool", FutureWarning) + warning.warn("perses-relative will be removed in 0.11, see https://github.com/choderalab/perses/tree/main/examples/new-cli for new CLI tool", FutureWarning) _logger.info("Beginning Setup...") if yaml_filename is None: try: @@ -954,6 +954,7 @@ def run(yaml_filename=None, override_string=None): logZ[phase] = hss_run._logZ[-1] - hss_run._logZ[0] free_energies[phase] = hss_run._last_mbar_f_k[-1] - hss_run._last_mbar_f_k[0] _logger.info(f"\t\tFinished phase {phase}") + del hss[phase].energy_context_cache, hss[phase].sampler_context_cache for phase in free_energies: print(f"Comparing ligand {setup_options['old_ligand_index']} to {setup_options['new_ligand_index']}") @@ -984,6 +985,7 @@ def run(yaml_filename=None, override_string=None): _logger.info(f"\n\n") _logger.info(f"\t\tFinished phase {phase}") + del hss[phase].energy_context_cache, hss[phase].sampler_context_cache def _resume_run(setup_options): @@ -1018,6 +1020,7 @@ def _resume_run(setup_options): logZ[phase] = simulation._logZ[-1] - simulation._logZ[0] free_energies[phase] = simulation._last_mbar_f_k[-1] - simulation._last_mbar_f_k[0] _logger.info(f"\t\tFinished phase {phase}") + del simulation.sampler_context_cache, simulation.energy_context_cache for phase in free_energies: print(f"Comparing ligand {setup_options['old_ligand_index']} to {setup_options['new_ligand_index']}") print(f"{phase} phase has a free energy of {free_energies[phase]}") @@ -1041,6 +1044,7 @@ def _resume_run(setup_options): simulation.extend(n_iterations=left_to_do) _logger.info(f"\n\n") _logger.info(f"\t\tFinished phase {phase}") + del simulation.sampler_context_cache, simulation.energy_context_cache else: raise("Can't resume") diff --git a/perses/dispersed/smc.py b/perses/dispersed/smc.py index e2850350a..5958498e2 100644 --- a/perses/dispersed/smc.py +++ b/perses/dispersed/smc.py @@ -10,7 +10,7 @@ from perses.annihilation.lambda_protocol import LambdaProtocol from perses.annihilation.lambda_protocol import RelativeAlchemicalState import random -import pymbar +from openmmtools.multistate.pymbar import _pymbar_bar, _pymbar_exp from perses.dispersed.parallel import Parallelism # Instantiate logger _logger = logging.getLogger("sMC") @@ -726,10 +726,10 @@ def compute_sMC_free_energy(self, cumulative_work_dict): self.dg_EXP = {} for _direction, _lst in cumulative_work_dict.items(): self.cumulative_work[_direction] = _lst - self.dg_EXP[_direction] = np.array([pymbar.EXP(_lst[:,i]) for i in range(_lst.shape[1])]) + self.dg_EXP[_direction] = np.array([_pymbar_exp(_lst[:,i]) for i in range(_lst.shape[1])]) _logger.debug(f"cumulative_work for {_direction}: {self.cumulative_work[_direction]}") if len(list(self.cumulative_work.keys())) == 2: - self.dg_BAR = pymbar.BAR(self.cumulative_work['forward'][:, -1], self.cumulative_work['reverse'][:, -1]) + self.dg_BAR = _pymbar_bar(self.cumulative_work['forward'][:, -1], self.cumulative_work['reverse'][:, -1]) def minimize_sampler_states(self): """ diff --git a/perses/dispersed/utils.py b/perses/dispersed/utils.py index 36b1e833c..3f99c9c47 100644 --- a/perses/dispersed/utils.py +++ b/perses/dispersed/utils.py @@ -306,10 +306,10 @@ def compute_timeseries(reduced_potentials): uncorrelated indices """ - from pymbar import timeseries - t0, g, Neff_max = timeseries.detectEquilibration(reduced_potentials) #computing indices of uncorrelated timeseries + from openmmtools.multistate.pymbar import detect_equilibration, subsample_correlated_data + t0, g, Neff_max = detect_equilibration(reduced_potentials) #computing indices of uncorrelated timeseries A_t_equil = reduced_potentials[t0:] - uncorrelated_indices = timeseries.subsampleCorrelatedData(A_t_equil, g=g) + uncorrelated_indices = subsample_correlated_data(A_t_equil, g=g) A_t = A_t_equil[uncorrelated_indices] full_uncorrelated_indices = [i+t0 for i in uncorrelated_indices] diff --git a/perses/tests/test_examples.py b/perses/tests/test_examples.py deleted file mode 100644 index 95e46344a..000000000 --- a/perses/tests/test_examples.py +++ /dev/null @@ -1,69 +0,0 @@ -#!/usr/bin/env python - -# ====================================================================== -# MODULE DOCSTRING -# ====================================================================== - -""" -Test that the examples in the repo run without errors. -""" - -# ====================================================================== -# GLOBAL IMPORTS -# ====================================================================== - -import pathlib -import pytest -import subprocess -from perses.tests.utils import enter_temp_directory - -ROOT_DIR_PATH = pathlib.Path(__file__).joinpath("../../../").resolve() -SLOW_EXAMPLES_KEYWORDS = ("barnase-barstar", "kinase-neq-switching") -NOT_EXAMPLES_KEYWORDS = ("analyze-benchmark", "moonshot-mainseries") - - -def run_script_file(file_path, cmd_args=None): - """Run through the shell a python script.""" - with enter_temp_directory(): - cmd = ["python", file_path] - print(cmd) - # Extend cmd list with given cmd_args - if cmd_args: - cmd.extend(cmd_args) - try: - subprocess.run(cmd, capture_output=True, check=True) - except subprocess.CalledProcessError as error: - raise Exception(f"Example {file_path} failed. STDERR: {error.stderr.decode()}") - - -def find_example_scripts(): - """Find all Python scripts, excluding Jupyter notebooks, in the examples folder. - Returns - ------- - example_file_paths : List[str] - List of full paths to python scripts to execute. - """ - examples_dir_path = ROOT_DIR_PATH.joinpath("examples") - - example_file_paths = [] - for example_file_path in examples_dir_path.glob("*/*.py"): - # TODO: find a better way to mark slow examples - example_posix_path = example_file_path.as_posix() - # mark slow examples - if any(example in example_posix_path for example in SLOW_EXAMPLES_KEYWORDS): - example_posix_path = pytest.param(example_posix_path, marks=pytest.mark.slow) - # mark non-examples - elif any(example in example_posix_path for example in NOT_EXAMPLES_KEYWORDS): - example_posix_path = pytest.param(example_posix_path, marks=pytest.mark.skip("not an example")) - example_file_paths.append(example_posix_path) - - return example_file_paths - - -# ====================================================================== -# TESTS -# ====================================================================== -@pytest.mark.parametrize("example_file_path", find_example_scripts()) -def test_examples(example_file_path): - """Test that the example run without errors.""" - run_script_file(example_file_path) diff --git a/perses/tests/test_relative.py b/perses/tests/test_relative.py index 37223df8a..e6a9da4b9 100644 --- a/perses/tests/test_relative.py +++ b/perses/tests/test_relative.py @@ -19,9 +19,8 @@ from openmmtools.integrators import LangevinIntegrator from unittest import skipIf -import pymbar.timeseries as timeseries +from openmmtools.multistate.pymbar import _pymbar_exp, detect_equilibration import pytest -import pymbar running_on_github_actions = os.environ.get('GITHUB_ACTIONS', None) == 'true' @@ -100,9 +99,9 @@ def calculate_cross_variance(all_results): non_b = all_results[2] hybrid_b = all_results[3] print('CROSS VALIDATION') - [df, ddf] = pymbar.EXP(non_a - hybrid_b) + [df, ddf] = _pymbar_exp(non_a - hybrid_b) print('df: {}, ddf: {}'.format(df, ddf)) - [df, ddf] = pymbar.EXP(non_b - hybrid_a) + [df, ddf] = _pymbar_exp(non_b - hybrid_a) print('df: {}, ddf: {}'.format(df, ddf)) return @@ -395,9 +394,9 @@ def run_endpoint_perturbation(lambda_thermodynamic_state, nonalchemical_thermody md.Trajectory(nonalchemical_trajectory / unit.nanometers, nonalchemical_mdtraj_topology).save(f'nonalchemical{lambda_index}.pdb') # Analyze data and return results - [t0, g, Neff_max] = timeseries.detectEquilibration(w) + [t0, g, Neff_max] = detect_equilibration(w) w_burned_in = w[t0:] - [df, ddf] = pymbar.EXP(w_burned_in) + [df, ddf] = _pymbar_exp(w_burned_in) ddf_corrected = ddf * np.sqrt(g) results = [df, ddf_corrected, t0, Neff_max] @@ -1220,3 +1219,38 @@ def test_unsampled_endstate_energies_GPU(): # Tyk2 -- Run point and MD energy validation tests run_unsampled_endstate_energies('tyk2', use_point_energies=True, use_md_energies=True) + +class TestHybridTopologyFactory: + """Class to test the base/vanilla HybridTopologyFactory object""" + def test_custom_nonbonded_cutoff(self): + """ + Test that nonbonded cutoff gets propagated to the custom nonbonded forces generated in the HTF via the + _add_nonbonded_force_terms method. + + Creates an HTF and manually changes the cutoff in the OLD system of the hybrid topology factory and checks the + expected behavior with both running or not running the referenced method. + """ + from openmm import NonbondedForce,CustomNonbondedForce + # TODO: we should probably make a fixture with the following top proposal and factory + topology_proposal, current_positions, new_positions = utils.generate_solvated_hybrid_test_topology( + current_mol_name='propane', proposed_mol_name='pentane', vacuum=False) + hybrid_factory = HybridTopologyFactory(topology_proposal, current_positions, new_positions, + use_dispersion_correction=True) + old_system_forces = hybrid_factory._old_system_forces + hybrid_system_forces = hybrid_factory.hybrid_system.getForces() + old_nonbonded_forces = [force for force in old_system_forces if isinstance(force, NonbondedForce)] + hybrid_custom_nonbonded_forces = [force for force in hybrid_system_forces if isinstance(force, CustomNonbondedForce)] + # Modify the cutoff for nonbonded forces in the OLD system (!) + for force in old_nonbonded_forces: + force.setCutoffDistance(force.getCutoffDistance() + 1*unit.nanometer) + # Assert that the nb cutoff distance is different compared to the custom nb forces + for custom_force in hybrid_custom_nonbonded_forces: + assert custom_force.getCutoffDistance() != \ + force.getCutoffDistance(), "Expected different cutoff distances between NB and custom NB forces." + # propagate the cutoffs + hybrid_factory._add_nonbonded_force_terms(add_custom_sterics_force=True) + # Check now that cutoff match for all nonbonded forces (including custom) + for force in old_nonbonded_forces: + for custom_force in hybrid_custom_nonbonded_forces: + assert custom_force.getCutoffDistance() == \ + force.getCutoffDistance(), "Expected equal cutoff distances between NB and custom NB forces." diff --git a/perses/tests/test_relative_setup.py b/perses/tests/test_relative_setup.py index b1029bedb..60d05e3ac 100644 --- a/perses/tests/test_relative_setup.py +++ b/perses/tests/test_relative_setup.py @@ -7,7 +7,6 @@ from perses.app import setup_relative_calculation import mdtraj as md from openmmtools import states, alchemy, testsystems, cache -from unittest import skipIf import pytest from perses.tests.utils import enter_temp_directory @@ -19,7 +18,6 @@ 'lambda_electrostatics' : 'lambda', } - def generate_example_waterbox_states(temperature=300.0*unit.kelvin, pressure=1.0*unit.atmosphere): """ This is a convenience function to generate a CompoundThermodynamicState and SamplerState to use in other tests. @@ -206,11 +204,11 @@ def warn(*args, **kwargs): # TODO: Check output -#@skipIf(running_on_github_actions, "Skip analysis test on GH Actions. SLOW") -@pytest.mark.skip(reason="Skip analysis test on GH Actions. SLOW") +# Running it on gpu CI -- slow +@pytest.mark.gpu_needed def test_run_bace_spectator(): """ - Ensure that we can instantiate and run a repex relative free energy calculation the cdk2 ligands in vacuum + Ensure that we can setup a simulation of BACE system with an spectator """ # Enter a temporary directory from perses.tests.utils import enter_temp_directory @@ -244,14 +242,12 @@ def warn(*args, **kwargs): setup_options[parameter] = os.path.join(setup_directory, setup_options[parameter]) # only one spectator setup_options['spectators'] = [ os.path.join(setup_directory, setup_options['spectators'][0])] - for parameter in ['trajectory_directory', 'trajectory_prefix', 'save_setup_pickle_as']: + for parameter in ['trajectory_directory', 'save_setup_pickle_as']: setup_options[parameter] = os.path.join(tmpdirname, setup_options[parameter]) # Run setup - n_iterations = 2 setup_dict = setup_relative_calculation.run_setup(setup_options) - setup_dict['hybrid_samplers']['complex'].run(n_iterations=n_iterations) # test that there is TLA in the complex system found_tla = False @@ -260,47 +256,6 @@ def warn(*args, **kwargs): found_tla = True assert found_tla == True, 'Spectator TLA not in old topology' - -def test_host_guest_deterministic_geometries(): - """ - execute the `RelativeFEPSetup` with geometries specified for a host-guest relative free energy pair - """ - from perses.app.relative_setup import RelativeFEPSetup - - # Setup directory - ligand_sdf = resource_filename("perses", "data/given-geometries/ligands.sdf") - host_pdb = resource_filename("perses", "data/given-geometries/receptor.pdb") - - setup = RelativeFEPSetup( - ligand_input = ligand_sdf, - old_ligand_index=0, - new_ligand_index=1, - forcefield_files = ['amber/ff14SB.xml','amber/tip3p_standard.xml','amber/tip3p_HFE_multivalent.xml'], - phases = ['complex', 'solvent', 'vacuum'], - protein_pdb_filename=host_pdb, - receptor_mol2_filename=None, - pressure=1.0 * unit.atmosphere, - temperature=300.0 * unit.kelvin, - solvent_padding=9.0 * unit.angstroms, - ionic_strength=0.15 * unit.molar, - hmass=3*unit.amus, - neglect_angles=False, - map_strength='default', - atom_expr=None, - bond_expr=None, - anneal_14s=False, - small_molecule_forcefield='gaff-2.11', - small_molecule_parameters_cache=None, - trajectory_directory=None, - trajectory_prefix=None, - spectator_filenames=None, - nonbonded_method = 'PME', - complex_box_dimensions=None, - solvent_box_dimensions=None, - remove_constraints=False, - use_given_geometries = True - ) - def test_relative_setup_charge_change(): """ execute `RelativeFEPSetup` in solvent/complex phase on a charge change and assert that the modified new system and old system charge difference is zero. @@ -357,7 +312,6 @@ def test_relative_setup_solvent_padding(): Check that the user inputted solvent_padding argument to `RelativeFEPSetup` actually changes the padding for the solvent phase """ from perses.app.relative_setup import RelativeFEPSetup - import numpy as np input_solvent_padding = 1.7 * unit.nanometers smiles_filename = resource_filename("perses", os.path.join("data", "test.smi")) @@ -409,6 +363,58 @@ def test_relative_setup_list_ligand_input(): assert ligand_input_size == expected_input_size, f"There should be {expected_input_size} ligand input files, " \ f"receiving {ligand_input_size} files." +def test_relative_setup_topologies_storage(tmp_path): + """ + Check that topologies get stored + """ + from perses.app.relative_setup import RelativeFEPSetup + + # Setup directory + ligand_sdf = resource_filename("perses", "data/given-geometries/ligands.sdf") + host_pdb = resource_filename("perses", "data/given-geometries/receptor.pdb") -# if __name__=="__main__": -# test_run_cdk2_iterations_repex() + fe_setup = RelativeFEPSetup( + ligand_input=ligand_sdf, + old_ligand_index=0, + new_ligand_index=1, + forcefield_files=['amber/ff14SB.xml', 'amber/tip3p_standard.xml', 'amber/tip3p_HFE_multivalent.xml'], + phases=['complex', 'solvent', 'vacuum'], + protein_pdb_filename=host_pdb, + receptor_mol2_filename=None, + pressure=1.0 * unit.atmosphere, + temperature=300.0 * unit.kelvin, + solvent_padding=9.0 * unit.angstroms, + ionic_strength=0.15 * unit.molar, + hmass=3 * unit.amus, + neglect_angles=False, + map_strength='default', + atom_expr=None, + bond_expr=None, + anneal_14s=False, + small_molecule_forcefield='openff-2.1.0', + small_molecule_parameters_cache=None, + trajectory_directory=tmp_path, + trajectory_prefix="host-guest", + spectator_filenames=None, + nonbonded_method='PME', + complex_box_dimensions=None, + solvent_box_dimensions=None, + remove_constraints=False, + use_given_geometries=True + ) + + expected_files = [ + 'host-guest_vacuum_old.pdb', + 'host-guest_vacuum_new.pdb', + 'host-guest_solvent_old.pdb', + 'host-guest_solvent_new.pdb', + 'host-guest_complex_old.pdb', + 'host-guest_complex_new.pdb', + ] + for file in expected_files: + pdb_filename = f"{tmp_path}/models/{file}" + assert os.path.exists(pdb_filename) + + # Assert that no extra files are created + files_in_directory = os.listdir(f"{tmp_path}/models") + assert len(files_in_directory) == len(expected_files) diff --git a/perses/tests/utils.py b/perses/tests/utils.py index 51da033a5..152f1cb50 100644 --- a/perses/tests/utils.py +++ b/perses/tests/utils.py @@ -504,7 +504,7 @@ def validate_rjmc_work_variance(top_prop, positions, geometry_method = 0, num_it md_steps: int number of md_steps to run in each num_iteration compute_timeseries = bool (default False) - whether to use pymbar detectEquilibration and subsampleCorrelated data from the MD run (the potential energy is the data) + whether to use pymbar detect_equilibration and subsample_correlated data from the MD run (the potential energy is the data) prespecified_conformers = None or unit.Quantity(np.array([num_iterations, system.getNumParticles(), 3]), unit = unit.nanometers) whether to input a unit.Quantity of conformers and bypass the conformer_generation/pymbar stage; None will default conduct this phase @@ -562,9 +562,9 @@ def validate_rjmc_work_variance(top_prop, positions, geometry_method = 0, num_it if compute_timeseries: print(f"computing production and data correlation") - from pymbar import timeseries - t0, g, Neff = timeseries.detectEquilibration(rps) - series = timeseries.subsampleCorrelatedData(np.arange(t0, num_iterations), g = g) + from openmmtools.multistate.pymbar import detect_equilibration + t0, g, Neff = detect_equilibration(rps) + series = subsample_correlated_data(np.arange(t0, num_iterations), g = g) print(f"production starts at index {t0} of {num_iterations}") print(f"the number of effective samples is {Neff}") indices = t0 + series