data files

Update c-cpp.yml
working version for pytest
2026-06-05 04:14:21 +08:00 · 2020-08-13 00:54:23 -07:00 · 2020-07-31 09:13:18 +02:00 · 2020-07-31 09:11:00 +02:00 · 2020-07-31 09:00:40 +02:00 · 2020-07-31 08:54:03 +02:00
1199 changed files with 272030 additions and 33520 deletions
--- a/.gitattributes
+++ b/.gitattributes
@@ -0,0 +1,2 @@
+*.tcl linguist-detectable=false
+*.c linguist-detectable=true
--- a/.github/ISSUE_TEMPLATE/bug_report.md
+++ b/.github/ISSUE_TEMPLATE/bug_report.md
@@ -0,0 +1,38 @@
+---
+name: Bug report
+about: Create a report to help us improve
+title: ''
+labels: ''
+assignees: ''
+
+---
+
+**Describe the bug**
+A clear and concise description of what the bug is.
+
+**To Reproduce**
+Steps to reproduce the behavior:
+1. Go to '...'
+2. Click on '....'
+3. Scroll down to '....'
+4. See error
+
+**Expected behavior**
+A clear and concise description of what you expected to happen.
+
+**Screenshots**
+If applicable, add screenshots to help explain your problem.
+
+**Desktop (please complete the following information):**
+ - OS: [e.g. iOS]
+ - Browser [e.g. chrome, safari]
+ - Version [e.g. 22]
+
+**Smartphone (please complete the following information):**
+ - Device: [e.g. iPhone6]
+ - OS: [e.g. iOS8.1]
+ - Browser [e.g. stock browser, safari]
+ - Version [e.g. 22]
+
+**Additional context**
+Add any other context about the problem here.
--- a/.github/ISSUE_TEMPLATE/feature_request.md
+++ b/.github/ISSUE_TEMPLATE/feature_request.md
@@ -0,0 +1,20 @@
+---
+name: Feature request
+about: Suggest an idea for this project
+title: ''
+labels: ''
+assignees: ''
+
+---
+
+**Is your feature request related to a problem? Please describe.**
+A clear and concise description of what the problem is. Ex. I'm always frustrated when [...]
+
+**Describe the solution you'd like**
+A clear and concise description of what you want to happen.
+
+**Describe alternatives you've considered**
+A clear and concise description of any alternative solutions or features you've considered.
+
+**Additional context**
+Add any other context or screenshots about the feature request here.
--- a/.github/ISSUE_TEMPLATE/question.md
+++ b/.github/ISSUE_TEMPLATE/question.md
@@ -0,0 +1,10 @@
+---
+name: Question
+about: Custom question
+title: ''
+labels: question
+assignees: ''
+
+---
+
+
--- a/.github/workflows/c-cpp.yml
+++ b/.github/workflows/c-cpp.yml
@@ -0,0 +1,28 @@
+name: C/C++ CI
+
+on:
+  push:
+    branches: [ master ]
+  pull_request:
+    branches: [ master ]
+
+jobs:
+  build-and-test-linux:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v2
+    - name: netcdf
+      run: sudo apt-get install libnetcdf-dev
+    - name: make
+      run: make fpocket
+    - name: Set up Python 3.7
+      uses: actions/setup-python@v2
+      with:
+        python-version: 3.7
+    - name: create conda environment
+      run: conda env update -f ./tests/environment.yml   
+    - name : activate
+      run : |
+            eval "$(conda shell.bash hook)"
+            conda activate fpocket_test
+            pytest
--- a/24
+++ b/24
@@ -0,0 +1,24 @@
+FROM centos:7
+
+#RUN yum -y install epel-release && yum -y update && yum -y install gcc gcc-c++ make netcdf-devel; yum clean all
+RUN yum -y install gcc gcc-c++ make netcdf-devel; yum clean all
+
+# all of this mess is essentially to have a minimalistic build at the end
+COPY makefile /opt/fpocket/
+COPY src /opt/fpocket/src
+COPY man /opt/fpocket/man
+COPY headers /opt/fpocket/headers
+COPY obj /opt/fpocket/obj
+COPY scripts /opt/fpocket/scripts
+COPY bin /opt/fpocket/bin
+COPY plugins/LINUXAMD64 /opt/fpocket/plugins/LINUXAMD64
+COPY plugins/include /opt/fpocket/plugins/include
+COPY plugins/noarch /opt/fpocket/plugins/noarch
+
+WORKDIR /opt/fpocket
+
+RUN make; make install; make clean
+
+WORKDIR /WORKDIR
+
+CMD ["fpocket"]
--- a/README.md
+++ b/README.md
@@ -1,5 +1,8 @@

-![fpocket logo](doc/images/fpocket_logo.png)
+![fpocket logo](doc/images/fpocket_logo.png) 
+
+[![Build Status](https://dev.azure.com/3decision/fpocket/_apis/build/status/Discngine.fpocket?branchName=master)](https://dev.azure.com/3decision/fpocket/_build/latest?definitionId=2&branchName=master)
+[![Join the chat at https://gitter.im/fpocket/community](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/fpocket-official/community?utm_source=badge&utm_medium=badge&utm_content=badge)

 The fpocket suite of programs is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level.

@@ -29,7 +32,7 @@ mdpocket:

 ## Getting Started

-### Prerequisites
+### Prerequisites (if you want to compile it)

 The most recent versions (starting with fpocket 3.0) make use of the molfile plugin from VMD. This plugin is shipped with fpocket. However, now you need to install the netcdf library on your system. This is typically called netcdf-devel or so, depending on you linux distribution.
 fpocket needs to be compiled to run on your machine. For this you'll need the gnu c compiler (or another one).
@@ -52,6 +55,35 @@ sudo port install netcdf
 export LIBRARY_PATH=/opt/local/lib
 ```

+### Docker Image
+
+#### Using the official fpocket docker image
+
+The following command will pull the latest fpocket docker image from the dockerhub. 
+
+```bash
+docker pull fpocket/fpocket
+```
+
+#### Building the docker image
+
+
+You can create a docker image with fpocket using the provided Dockerfile of the repo (obviously you'd need docker to do that): 
+
+```bash
+docker build -t fpocket/fpocket .
+```
+
+#### Using the docker image
+
+This will build fpocket into your local fpocket/fpocket image. You can then run fpocket/mdpocket etc using: 
+
+```bash
+docker run -v `pwd`:/WORKDIR fpocket/fpocket fpocket -f data/sample/1UYD.pdb
+```
+
+Here you mount your current directory with your input files into the preconfigured `/WORKDIR` in the docker container and then run fpocket on a file in that mounted folder.
+
 ### Installing

 Download the sources from github via the website or using git clone and then build and deploy fpocket using the following commands.
@@ -142,6 +174,7 @@ Please read [CONTRIBUTING.md](https://gist.github.com/PurpleBooth/b24679402957c6

 * **Peter Schmidtke** - *Initial work* - [pschmidtke](https://github.com/pschmidtke)
 * **Vincent Le Guilloux** - *Initial work* - [leguilv](https://github.com/leguilv)
+* **Mael Shorkar** - *Chain handling* - [leguilv](https://github.com/shorkarmael)


 ## License
--- a/azure-pipelines.yml
+++ b/azure-pipelines.yml
@@ -0,0 +1,49 @@
+# C/C++ with GCC
+# Build your C/C++ project with GCC using make.
+# Add steps that publish test results, save build artifacts, deploy, and more:
+# https://docs.microsoft.com/azure/devops/pipelines/apps/c-cpp/gcc
+
+trigger: none                       # will disable CI builds entirely i.e. merges, check-ins do not trigger this build
+
+pr:
+  - master                          # trigger on a PR to master
+
+jobs:
+ - job: build_and_test_linux
+   pool:
+      vmImage: 'ubuntu-latest'
+   steps:
+      - script: conda env create --file tests/environment.yml --name fpocket_test
+        displayName: Create Anaconda environment
+      - script: conda env list
+        displayName:  environment installation verification
+      - task: Bash@3
+        inputs:
+          targetType: 'inline'
+          script: |
+            eval "$(conda shell.bash hook)"
+            sudo apt-get install libnetcdf-dev
+            conda activate fpocket_test
+            make
+            pytest
+        displayName: Active
+
+ - job: build_and_test_mac
+   pool:
+      vmImage: 'macOS-10.15'
+   steps:
+      - bash: sudo chown -R $USER $CONDA
+      - script: conda env create --file tests/environment.yml --name fpocket_test
+        displayName: Create Anaconda environment
+      - script: conda env list
+        displayName:  environment installation verification
+      - task: Bash@3
+        inputs:
+          targetType: 'inline'
+          script: |
+            eval "$(conda shell.bash hook)"
+            conda activate fpocket_test
+            make fpocket ARCH=MACOSXX86_64
+            pytest
+        displayName: Active
+
--- a/data/all_pdb_test.txt
+++ b/data/all_pdb_test.txt
@@ -0,0 +1,413 @@
+data/bio_assembly/NO_BIRD/6FMP.pdb   data/bio_assembly/NO_BIRD/6FMP.pdb   C
+data/bio_assembly/NO_BIRD/6QWN.pdb   data/bio_assembly/NO_BIRD/6QWN.pdb   F
+data/bio_assembly/NO_BIRD/4D2D.pdb   data/bio_assembly/NO_BIRD/4D2D.pdb   B
+data/bio_assembly/NO_BIRD/6QXP.pdb   data/bio_assembly/NO_BIRD/6QXP.pdb   I
+data/bio_assembly/NO_BIRD/2OBH.pdb   data/bio_assembly/NO_BIRD/2OBH.pdb   C
+data/bio_assembly/NO_BIRD/1YK1.pdb   data/bio_assembly/NO_BIRD/1YK1.pdb   E
+data/bio_assembly/NO_BIRD/3KD7.pdb   data/bio_assembly/NO_BIRD/3KD7.pdb   G
+data/bio_assembly/NO_BIRD/1YC5.pdb   data/bio_assembly/NO_BIRD/1YC5.pdb   B
+data/bio_assembly/NO_BIRD/2H4F.pdb   data/bio_assembly/NO_BIRD/2H4F.pdb   D
+data/bio_assembly/NO_BIRD/6F0Y.pdb   data/bio_assembly/NO_BIRD/6F0Y.pdb   B
+data/bio_assembly/NO_BIRD/5OJ5.pdb   data/bio_assembly/NO_BIRD/5OJ5.pdb   B
+data/bio_assembly/NO_BIRD/5OJR.pdb   data/bio_assembly/NO_BIRD/5OJR.pdb   E
+data/bio_assembly/NO_BIRD/2QBX.pdb   data/bio_assembly/NO_BIRD/2QBX.pdb   D
+data/bio_assembly/NO_BIRD/5D0J.pdb   data/bio_assembly/NO_BIRD/5D0J.pdb   L
+data/bio_assembly/NO_BIRD/3FBR.pdb   data/bio_assembly/NO_BIRD/3FBR.pdb   B
+data/bio_assembly/NO_BIRD/3JR3.pdb   data/bio_assembly/NO_BIRD/3JR3.pdb   D
+data/bio_assembly/NO_BIRD/3SVM.pdb   data/bio_assembly/NO_BIRD/3SVM.pdb   P
+data/bio_assembly/NO_BIRD/4Z5W.pdb   data/bio_assembly/NO_BIRD/4Z5W.pdb   P
+data/bio_assembly/NO_BIRD/5E1D.pdb   data/bio_assembly/NO_BIRD/5E1D.pdb   D
+data/bio_assembly/NO_BIRD/6Q1U.pdb   data/bio_assembly/NO_BIRD/6Q1U.pdb   C
+data/bio_assembly/NO_BIRD/6WZZ.pdb   data/bio_assembly/NO_BIRD/6WZZ.pdb   B
+data/bio_assembly/NO_BIRD/1A1R.pdb   data/bio_assembly/NO_BIRD/1A1R.pdb   C
+data/bio_assembly/NO_BIRD/1EJH.pdb   data/bio_assembly/NO_BIRD/1EJH.pdb   E
+data/bio_assembly/NO_BIRD/1BZH.pdb   data/bio_assembly/NO_BIRD/1BZH.pdb   I
+data/bio_assembly/NO_BIRD/1AQC.pdb   data/bio_assembly/NO_BIRD/1AQC.pdb   C
+data/bio_assembly/NO_BIRD/6TWQ.pdb   data/bio_assembly/NO_BIRD/6TWQ.pdb   C
+data/bio_assembly/NO_BIRD/1YTJ.pdb   data/bio_assembly/NO_BIRD/1YTJ.pdb   I
+data/bio_assembly/NO_BIRD/1YTH.pdb   data/bio_assembly/NO_BIRD/1YTH.pdb   I
+data/bio_assembly/NO_BIRD/1YTG.pdb   data/bio_assembly/NO_BIRD/1YTG.pdb   I
+data/bio_assembly/NO_BIRD/6CD9.pdb   data/bio_assembly/NO_BIRD/6CD9.pdb   B
+data/bio_assembly/NO_BIRD/6C4U.pdb   data/bio_assembly/NO_BIRD/6C4U.pdb   G
+data/bio_assembly/NO_BIRD/5H6Y.pdb   data/bio_assembly/NO_BIRD/5H6Y.pdb   B
+data/bio_assembly/NO_BIRD/5I3L.pdb   data/bio_assembly/NO_BIRD/5I3L.pdb   C
+data/bio_assembly/NO_BIRD/6SEO.pdb   data/bio_assembly/NO_BIRD/6SEO.pdb   L
+data/bio_assembly/NO_BIRD/6SEN.pdb   data/bio_assembly/NO_BIRD/6SEN.pdb   L
+data/bio_assembly/NO_BIRD/2ITK.pdb   data/bio_assembly/NO_BIRD/2ITK.pdb   B
+data/bio_assembly/NO_BIRD/2Q5A.pdb   data/bio_assembly/NO_BIRD/2Q5A.pdb   B
+data/bio_assembly/NO_BIRD/3UKW.pdb   data/bio_assembly/NO_BIRD/3UKW.pdb   C
+data/bio_assembly/NO_BIRD/3UKX.pdb   data/bio_assembly/NO_BIRD/3UKX.pdb   C
+data/bio_assembly/NO_BIRD/2VAY.pdb   data/bio_assembly/NO_BIRD/2VAY.pdb   B
+data/bio_assembly/NO_BIRD/5UW3.pdb   data/bio_assembly/NO_BIRD/5UW3.pdb   E
+data/bio_assembly/NO_BIRD/5U1Q.pdb   data/bio_assembly/NO_BIRD/5U1Q.pdb   L
+data/bio_assembly/NO_BIRD/4ZRT.pdb   data/bio_assembly/NO_BIRD/4ZRT.pdb   B
+data/bio_assembly/NO_BIRD/5EEL.pdb   data/bio_assembly/NO_BIRD/5EEL.pdb   L
+data/bio_assembly/NO_BIRD/5W4E.pdb   data/bio_assembly/NO_BIRD/5W4E.pdb   A
+data/bio_assembly/NO_BIRD/4NY3.pdb   data/bio_assembly/NO_BIRD/4NY3.pdb   C
+data/bio_assembly/NO_BIRD/4AKT.pdb   data/bio_assembly/NO_BIRD/4AKT.pdb   C
+data/bio_assembly/NO_BIRD/5XWR.pdb   data/bio_assembly/NO_BIRD/5XWR.pdb   C
+data/bio_assembly/NO_BIRD/2H4H.pdb   data/bio_assembly/NO_BIRD/2H4H.pdb   B
+data/bio_assembly/NO_BIRD/3AGY.pdb   data/bio_assembly/NO_BIRD/3AGY.pdb   C
+data/bio_assembly/NO_BIRD/3AGZ.pdb   data/bio_assembly/NO_BIRD/3AGZ.pdb   C
+data/bio_assembly/NO_BIRD/3TWS.pdb   data/bio_assembly/NO_BIRD/3TWS.pdb   E
+data/bio_assembly/NO_BIRD/3TWT.pdb   data/bio_assembly/NO_BIRD/3TWT.pdb   E
+data/bio_assembly/NO_BIRD/3TWV.pdb   data/bio_assembly/NO_BIRD/3TWV.pdb   E
+data/bio_assembly/NO_BIRD/4DRW.pdb   data/bio_assembly/NO_BIRD/4DRW.pdb   E
+data/bio_assembly/NO_BIRD/1EJ4.pdb   data/bio_assembly/NO_BIRD/1EJ4.pdb   B
+data/bio_assembly/NO_BIRD/6TWX.pdb   data/bio_assembly/NO_BIRD/6TWX.pdb   C
+data/bio_assembly/NO_BIRD/5K4F.pdb   data/bio_assembly/NO_BIRD/5K4F.pdb   C
+data/bio_assembly/NO_BIRD/1XJ7.pdb   data/bio_assembly/NO_BIRD/1XJ7.pdb   B
+data/bio_assembly/NO_BIRD/1WBP.pdb   data/bio_assembly/NO_BIRD/1WBP.pdb   B
+data/bio_assembly/NO_BIRD/1KA6.pdb   data/bio_assembly/NO_BIRD/1KA6.pdb   B
+data/bio_assembly/NO_BIRD/6CDG.pdb   data/bio_assembly/NO_BIRD/6CDG.pdb   B
+data/bio_assembly/NO_BIRD/5N7F.pdb   data/bio_assembly/NO_BIRD/5N7F.pdb   C
+data/bio_assembly/NO_BIRD/6CD8.pdb   data/bio_assembly/NO_BIRD/6CD8.pdb   C
+data/bio_assembly/NO_BIRD/5N7D.pdb   data/bio_assembly/NO_BIRD/5N7D.pdb   C
+data/bio_assembly/NO_BIRD/2IG0.pdb   data/bio_assembly/NO_BIRD/2IG0.pdb   B
+data/bio_assembly/NO_BIRD/2RLY.pdb   data/bio_assembly/NO_BIRD/2RLY.pdb   P
+data/bio_assembly/NO_BIRD/5D94.pdb   data/bio_assembly/NO_BIRD/5D94.pdb   B
+data/bio_assembly/NO_BIRD/5IC3.pdb   data/bio_assembly/NO_BIRD/5IC3.pdb   C
+data/bio_assembly/NO_BIRD/3HS8.pdb   data/bio_assembly/NO_BIRD/3HS8.pdb   P
+data/bio_assembly/NO_BIRD/3HS9.pdb   data/bio_assembly/NO_BIRD/3HS9.pdb   P
+data/bio_assembly/NO_BIRD/3EG6.pdb   data/bio_assembly/NO_BIRD/3EG6.pdb   C
+data/bio_assembly/NO_BIRD/3L3Q.pdb   data/bio_assembly/NO_BIRD/3L3Q.pdb   B
+data/bio_assembly/NO_BIRD/3O71.pdb   data/bio_assembly/NO_BIRD/3O71.pdb   B
+data/bio_assembly/NO_BIRD/3RZ9.pdb   data/bio_assembly/NO_BIRD/3RZ9.pdb   B
+data/bio_assembly/NO_BIRD/3RZ2.pdb   data/bio_assembly/NO_BIRD/3RZ2.pdb   C
+data/bio_assembly/NO_BIRD/3RZX.pdb   data/bio_assembly/NO_BIRD/3RZX.pdb   B
+data/bio_assembly/NO_BIRD/4HH6.pdb   data/bio_assembly/NO_BIRD/4HH6.pdb   Z
+data/bio_assembly/NO_BIRD/4GQ6.pdb   data/bio_assembly/NO_BIRD/4GQ6.pdb   B
+data/bio_assembly/NO_BIRD/3WA4.pdb   data/bio_assembly/NO_BIRD/3WA4.pdb   B
+data/bio_assembly/NO_BIRD/3ZMP.pdb   data/bio_assembly/NO_BIRD/3ZMP.pdb   C
+data/bio_assembly/NO_BIRD/3UL1.pdb   data/bio_assembly/NO_BIRD/3UL1.pdb   A
+data/bio_assembly/NO_BIRD/5GG4.pdb   data/bio_assembly/NO_BIRD/5GG4.pdb   E
+data/bio_assembly/NO_BIRD/5GJH.pdb   data/bio_assembly/NO_BIRD/5GJH.pdb   B
+data/bio_assembly/NO_BIRD/4QE8.pdb   data/bio_assembly/NO_BIRD/4QE8.pdb   C
+data/bio_assembly/NO_BIRD/4QE6.pdb   data/bio_assembly/NO_BIRD/4QE6.pdb   B
+data/bio_assembly/NO_BIRD/5E6Q.pdb   data/bio_assembly/NO_BIRD/5E6Q.pdb   A
+data/bio_assembly/NO_BIRD/5EOD.pdb   data/bio_assembly/NO_BIRD/5EOD.pdb   B
+data/bio_assembly/NO_BIRD/4LP9.pdb   data/bio_assembly/NO_BIRD/4LP9.pdb   I
+data/bio_assembly/NO_BIRD/4M91.pdb   data/bio_assembly/NO_BIRD/4M91.pdb   B
+data/bio_assembly/NO_BIRD/4M92.pdb   data/bio_assembly/NO_BIRD/4M92.pdb   B
+data/bio_assembly/NO_BIRD/5W4F.pdb   data/bio_assembly/NO_BIRD/5W4F.pdb   A
+data/bio_assembly/NO_BIRD/4O56.pdb   data/bio_assembly/NO_BIRD/4O56.pdb   B
+data/bio_assembly/NO_BIRD/4YOS.pdb   data/bio_assembly/NO_BIRD/4YOS.pdb   E
+data/bio_assembly/NO_BIRD/4Z63.pdb   data/bio_assembly/NO_BIRD/4Z63.pdb   P
+data/bio_assembly/NO_BIRD/2YJD.pdb   data/bio_assembly/NO_BIRD/2YJD.pdb   C
+data/bio_assembly/NO_BIRD/4X3O.pdb   data/bio_assembly/NO_BIRD/4X3O.pdb   C
+data/bio_assembly/NO_BIRD/4X3P.pdb   data/bio_assembly/NO_BIRD/4X3P.pdb   C
+data/bio_assembly/NO_BIRD/2H9P.pdb   data/bio_assembly/NO_BIRD/2H9P.pdb   B
+data/bio_assembly/NO_BIRD/2H9N.pdb   data/bio_assembly/NO_BIRD/2H9N.pdb   B
+data/bio_assembly/NO_BIRD/1LKL.pdb   data/bio_assembly/NO_BIRD/1LKL.pdb   B
+data/bio_assembly/NO_BIRD/1LKK.pdb   data/bio_assembly/NO_BIRD/1LKK.pdb   B
+data/bio_assembly/NO_BIRD/3IOL.pdb   data/bio_assembly/NO_BIRD/3IOL.pdb   B
+data/bio_assembly/NO_BIRD/5DNJ.pdb   data/bio_assembly/NO_BIRD/5DNJ.pdb   B
+data/bio_assembly/NO_BIRD/6P5L.pdb   data/bio_assembly/NO_BIRD/6P5L.pdb   D
+data/bio_assembly/NO_BIRD/6Y4Q.pdb   data/bio_assembly/NO_BIRD/6Y4Q.pdb   C
+data/bio_assembly/NO_BIRD/1QKB.pdb   data/bio_assembly/NO_BIRD/1QKB.pdb   B
+data/bio_assembly/NO_BIRD/1QKA.pdb   data/bio_assembly/NO_BIRD/1QKA.pdb   B
+data/bio_assembly/NO_BIRD/1E6I.pdb   data/bio_assembly/NO_BIRD/1E6I.pdb   P
+data/bio_assembly/NO_BIRD/6RJP.pdb   data/bio_assembly/NO_BIRD/6RJP.pdb   C
+data/bio_assembly/NO_BIRD/1OHE.pdb   data/bio_assembly/NO_BIRD/1OHE.pdb   B
+data/bio_assembly/NO_BIRD/1Q1S.pdb   data/bio_assembly/NO_BIRD/1Q1S.pdb   A
+data/bio_assembly/NO_BIRD/1G5J.pdb   data/bio_assembly/NO_BIRD/1G5J.pdb   B
+data/bio_assembly/NO_BIRD/1JEV.pdb   data/bio_assembly/NO_BIRD/1JEV.pdb   B
+data/bio_assembly/NO_BIRD/1JEU.pdb   data/bio_assembly/NO_BIRD/1JEU.pdb   B
+data/bio_assembly/NO_BIRD/1JET.pdb   data/bio_assembly/NO_BIRD/1JET.pdb   B
+data/bio_assembly/NO_BIRD/1B32.pdb   data/bio_assembly/NO_BIRD/1B32.pdb   B
+data/bio_assembly/NO_BIRD/1B46.pdb   data/bio_assembly/NO_BIRD/1B46.pdb   B
+data/bio_assembly/NO_BIRD/1B9J.pdb   data/bio_assembly/NO_BIRD/1B9J.pdb   B
+data/bio_assembly/NO_BIRD/6JXU.pdb   data/bio_assembly/NO_BIRD/6JXU.pdb   B
+data/bio_assembly/NO_BIRD/6EJ8.pdb   data/bio_assembly/NO_BIRD/6EJ8.pdb   B
+data/bio_assembly/NO_BIRD/6EJ9.pdb   data/bio_assembly/NO_BIRD/6EJ9.pdb   B
+data/bio_assembly/NO_BIRD/1O6P.pdb   data/bio_assembly/NO_BIRD/1O6P.pdb   C
+data/bio_assembly/NO_BIRD/5OK6.pdb   data/bio_assembly/NO_BIRD/5OK6.pdb   C
+data/bio_assembly/NO_BIRD/2IV8.pdb   data/bio_assembly/NO_BIRD/2IV8.pdb   P
+data/bio_assembly/NO_BIRD/2OY2.pdb   data/bio_assembly/NO_BIRD/2OY2.pdb   W
+data/bio_assembly/NO_BIRD/2OXW.pdb   data/bio_assembly/NO_BIRD/2OXW.pdb   X
+data/bio_assembly/NO_BIRD/2O5G.pdb   data/bio_assembly/NO_BIRD/2O5G.pdb   B
+data/bio_assembly/NO_BIRD/3GLU.pdb   data/bio_assembly/NO_BIRD/3GLU.pdb   B
+data/bio_assembly/NO_BIRD/2Y1N.pdb   data/bio_assembly/NO_BIRD/2Y1N.pdb   B
+data/bio_assembly/NO_BIRD/3FDL.pdb   data/bio_assembly/NO_BIRD/3FDL.pdb   B
+data/bio_assembly/NO_BIRD/3JZO.pdb   data/bio_assembly/NO_BIRD/3JZO.pdb   P
+data/bio_assembly/NO_BIRD/3PDH.pdb   data/bio_assembly/NO_BIRD/3PDH.pdb   D
+data/bio_assembly/NO_BIRD/3RC0.pdb   data/bio_assembly/NO_BIRD/3RC0.pdb   P
+data/bio_assembly/NO_BIRD/4FII.pdb   data/bio_assembly/NO_BIRD/4FII.pdb   B
+data/bio_assembly/NO_BIRD/3ZMQ.pdb   data/bio_assembly/NO_BIRD/3ZMQ.pdb   C
+data/bio_assembly/NO_BIRD/3ZRJ.pdb   data/bio_assembly/NO_BIRD/3ZRJ.pdb   X
+data/bio_assembly/NO_BIRD/3SRJ.pdb   data/bio_assembly/NO_BIRD/3SRJ.pdb   C
+data/bio_assembly/NO_BIRD/5FOS.pdb   data/bio_assembly/NO_BIRD/5FOS.pdb   C
+data/bio_assembly/NO_BIRD/5GH9.pdb   data/bio_assembly/NO_BIRD/5GH9.pdb   B
+data/bio_assembly/NO_BIRD/5TWH.pdb   data/bio_assembly/NO_BIRD/5TWH.pdb   E
+data/bio_assembly/NO_BIRD/5TYI.pdb   data/bio_assembly/NO_BIRD/5TYI.pdb   L
+data/bio_assembly/NO_BIRD/5UW5.pdb   data/bio_assembly/NO_BIRD/5UW5.pdb   E
+data/bio_assembly/NO_BIRD/5UW7.pdb   data/bio_assembly/NO_BIRD/5UW7.pdb   C
+data/bio_assembly/NO_BIRD/5K9S.pdb   data/bio_assembly/NO_BIRD/5K9S.pdb   B
+data/bio_assembly/NO_BIRD/5AFG.pdb   data/bio_assembly/NO_BIRD/5AFG.pdb   B
+data/bio_assembly/NO_BIRD/4QSY.pdb   data/bio_assembly/NO_BIRD/4QSY.pdb   B
+data/bio_assembly/NO_BIRD/5VLA.pdb   data/bio_assembly/NO_BIRD/5VLA.pdb   Z
+data/bio_assembly/NO_BIRD/5VTB.pdb   data/bio_assembly/NO_BIRD/5VTB.pdb   B
+data/bio_assembly/NO_BIRD/4O6W.pdb   data/bio_assembly/NO_BIRD/4O6W.pdb   C
+data/bio_assembly/NO_BIRD/4Y6L.pdb   data/bio_assembly/NO_BIRD/4Y6L.pdb   C
+data/bio_assembly/NO_BIRD/4Z2V.pdb   data/bio_assembly/NO_BIRD/4Z2V.pdb   C
+data/bio_assembly/NO_BIRD/2Z3L.pdb   data/bio_assembly/NO_BIRD/2Z3L.pdb   C
+data/bio_assembly/NO_BIRD/2Z3N.pdb   data/bio_assembly/NO_BIRD/2Z3N.pdb   C
+data/bio_assembly/NO_BIRD/4X6S.pdb   data/bio_assembly/NO_BIRD/4X6S.pdb   L
+data/bio_assembly/NO_BIRD/4OKF.pdb   data/bio_assembly/NO_BIRD/4OKF.pdb   A
+data/bio_assembly/NO_BIRD/6HON.pdb   data/bio_assembly/NO_BIRD/6HON.pdb   B
+data/bio_assembly/NO_BIRD/6HOM.pdb   data/bio_assembly/NO_BIRD/6HOM.pdb   B
+data/bio_assembly/NO_BIRD/6HV2.pdb   data/bio_assembly/NO_BIRD/6HV2.pdb   B
+data/bio_assembly/NO_BIRD/5X7B.pdb   data/bio_assembly/NO_BIRD/5X7B.pdb   L
+data/bio_assembly/BIRD/2R9B.pdb   data/bio_assembly/BIRD/2R9B.pdb   C
+data/bio_assembly/BIRD/3URI.pdb   data/bio_assembly/BIRD/3URI.pdb   B
+data/bio_assembly/BIRD/3URL.pdb   data/bio_assembly/BIRD/3URL.pdb   B
+data/bio_assembly/BIRD/3V3B.pdb   data/bio_assembly/BIRD/3V3B.pdb   D
+data/bio_assembly/BIRD/3UQP.pdb   data/bio_assembly/BIRD/3UQP.pdb   B
+data/bio_assembly/BIRD/3UQR.pdb   data/bio_assembly/BIRD/3UQR.pdb   D
+data/bio_assembly/BIRD/5JXH.pdb   data/bio_assembly/BIRD/5JXH.pdb   H
+data/bio_assembly/BIRD/5JXJ.pdb   data/bio_assembly/BIRD/5JXJ.pdb   H
+data/bio_assembly/BIRD/4RCP.pdb   data/bio_assembly/BIRD/4RCP.pdb   B
+data/bio_assembly/BIRD/4TPG.pdb   data/bio_assembly/BIRD/4TPG.pdb   E
+data/bio_assembly/BIRD/4RYD.pdb   data/bio_assembly/BIRD/4RYD.pdb   H
+data/bio_assembly/BIRD/4O6W.pdb   data/bio_assembly/BIRD/4O6W.pdb   C
+data/bio_assembly/BIRD/4K1E.pdb   data/bio_assembly/BIRD/4K1E.pdb   B
+data/bio_assembly/BIRD/4DV9.pdb   data/bio_assembly/BIRD/4DV9.pdb   B
+data/bio_assembly/BIRD/4DVF.pdb   data/bio_assembly/BIRD/4DVF.pdb   C
+data/bio_assembly/BIRD/4EZP.pdb   data/bio_assembly/BIRD/4EZP.pdb   D
+data/bio_assembly/BIRD/4FBX.pdb   data/bio_assembly/BIRD/4FBX.pdb   B
+data/bio_assembly/BIRD/4G35.pdb   data/bio_assembly/BIRD/4G35.pdb   B
+data/bio_assembly/BIRD/5DNJ.pdb   data/bio_assembly/BIRD/5DNJ.pdb   B
+data/bio_assembly/BIRD/4WHH.pdb   data/bio_assembly/BIRD/4WHH.pdb   B
+data/bio_assembly/BIRD/4WHK.pdb   data/bio_assembly/BIRD/4WHK.pdb   B
+data/bio_assembly/BIRD/4WHL.pdb   data/bio_assembly/BIRD/4WHL.pdb   B
+data/bio_assembly/BIRD/1SFI.pdb   data/bio_assembly/BIRD/1SFI.pdb   I
+data/bio_assembly/BIRD/3RQ7.pdb   data/bio_assembly/BIRD/3RQ7.pdb   B
+data/bio_assembly/BIRD/3SNA.pdb   data/bio_assembly/BIRD/3SNA.pdb   H
+data/bio_assembly/BIRD/3SNB.pdb   data/bio_assembly/BIRD/3SNB.pdb   H
+data/bio_assembly/BIRD/3SNC.pdb   data/bio_assembly/BIRD/3SNC.pdb   H
+data/bio_assembly/BIRD/3SND.pdb   data/bio_assembly/BIRD/3SND.pdb   C
+data/bio_assembly/BIRD/3SNE.pdb   data/bio_assembly/BIRD/3SNE.pdb   H
+data/bio_assembly/BIRD/3S70.pdb   data/bio_assembly/BIRD/3S70.pdb   B
+data/bio_assembly/BIRD/1OKX.pdb   data/bio_assembly/BIRD/1OKX.pdb   C
+data/bio_assembly/BIRD/6VXY.pdb   data/bio_assembly/BIRD/6VXY.pdb   C
+data/bio_assembly/BIRD/3VFK.pdb   data/bio_assembly/BIRD/3VFK.pdb   G
+data/bio_assembly/BIRD/3VFJ.pdb   data/bio_assembly/BIRD/3VFJ.pdb   G
+data/bio_assembly/BIRD/2XAD.pdb   data/bio_assembly/BIRD/2XAD.pdb   E
+data/bio_assembly/BIRD/4MFL.pdb   data/bio_assembly/BIRD/4MFL.pdb   B
+data/bio_assembly/BIRD/4MFP.pdb   data/bio_assembly/BIRD/4MFP.pdb   B
+data/bio_assembly/BIRD/4MFQ.pdb   data/bio_assembly/BIRD/4MFQ.pdb   B
+data/bio_assembly/BIRD/4PJZ.pdb   data/bio_assembly/BIRD/4PJZ.pdb   B
+data/bio_assembly/BIRD/4PK0.pdb   data/bio_assembly/BIRD/4PK0.pdb   B
+data/bio_assembly/BIRD/4EEC.pdb   data/bio_assembly/BIRD/4EEC.pdb   C
+data/bio_assembly/BIRD/4JNA.pdb   data/bio_assembly/BIRD/4JNA.pdb   I
+data/bio_assembly/BIRD/4NEC.pdb   data/bio_assembly/BIRD/4NEC.pdb   E
+data/bio_assembly/BIRD/3AH8.pdb   data/bio_assembly/BIRD/3AH8.pdb   Y
+data/bio_assembly/BIRD/3RQD.pdb   data/bio_assembly/BIRD/3RQD.pdb   C
+data/bio_assembly/BIRD/2CV3.pdb   data/bio_assembly/BIRD/2CV3.pdb   B
+data/bio_assembly/BIRD/2RMC.pdb   data/bio_assembly/BIRD/2RMC.pdb   B
+data/bio_assembly/BIRD/4TOT.pdb   data/bio_assembly/BIRD/4TOT.pdb   E
+data/bio_assembly/BIRD/6O21.pdb   data/bio_assembly/BIRD/6O21.pdb   B
+data/bio_assembly/BIRD/6C1Q.pdb   data/bio_assembly/BIRD/6C1Q.pdb   L
+data/bio_assembly/BIRD/6C1R.pdb   data/bio_assembly/BIRD/6C1R.pdb   L
+data/bio_assembly/BIRD/1MF8.pdb   data/bio_assembly/BIRD/1MF8.pdb   D
+data/bio_assembly/BIRD/3WDC.pdb   data/bio_assembly/BIRD/3WDC.pdb   B
+data/bio_assembly/BIRD/3WDD.pdb   data/bio_assembly/BIRD/3WDD.pdb   B
+data/bio_assembly/BIRD/3WDE.pdb   data/bio_assembly/BIRD/3WDE.pdb   B
+data/bio_assembly/BIRD/3WMG.pdb   data/bio_assembly/BIRD/3WMG.pdb   B
+data/bio_assembly/BIRD/3WNE.pdb   data/bio_assembly/BIRD/3WNE.pdb   C
+data/bio_assembly/BIRD/3WNF.pdb   data/bio_assembly/BIRD/3WNF.pdb   C
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+data/bio_assembly/BIRD/4MNW.pdb   data/bio_assembly/BIRD/4MNW.pdb   B
+data/bio_assembly/BIRD/4MNX.pdb   data/bio_assembly/BIRD/4MNX.pdb   B
+data/bio_assembly/BIRD/4MNY.pdb   data/bio_assembly/BIRD/4MNY.pdb   C
+data/bio_assembly/BIRD/4OS1.pdb   data/bio_assembly/BIRD/4OS1.pdb   B
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+data/bio_assembly/BIRD/4JK5.pdb   data/bio_assembly/BIRD/4JK5.pdb   B
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+data/bio_assembly/BIRD/4HGC.pdb   data/bio_assembly/BIRD/4HGC.pdb   I
+data/bio_assembly/BIRD/4HY7.pdb   data/bio_assembly/BIRD/4HY7.pdb   B
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+data/bio_assembly/BIRD/4KEL.pdb   data/bio_assembly/BIRD/4KEL.pdb   B
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+data/bio_assembly/BIRD/4KTU.pdb   data/bio_assembly/BIRD/4KTU.pdb   B
+data/bio_assembly/BIRD/4KTS.pdb   data/bio_assembly/BIRD/4KTS.pdb   B
+data/bio_assembly/BIRD/4KTC.pdb   data/bio_assembly/BIRD/4KTC.pdb   B
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+data/bio_assembly/BIRD/5XN3.pdb   data/bio_assembly/BIRD/5XN3.pdb   B
+data/bio_assembly/BIRD/6CN8.pdb   data/bio_assembly/BIRD/6CN8.pdb   B
+data/bio_assembly/BIRD/6DN8.pdb   data/bio_assembly/BIRD/6DN8.pdb   B
+data/bio_assembly/BIRD/6DN5.pdb   data/bio_assembly/BIRD/6DN5.pdb   B
+data/bio_assembly/BIRD/6DN7.pdb   data/bio_assembly/BIRD/6DN7.pdb   D
+data/bio_assembly/BIRD/6DN6.pdb   data/bio_assembly/BIRD/6DN6.pdb   B
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+data/bio_assembly/BIRD/4WVT.pdb   data/bio_assembly/BIRD/4WVT.pdb   C
+data/bio_assembly/BIRD/4WVU.pdb   data/bio_assembly/BIRD/4WVU.pdb   B
+data/bio_assembly/BIRD/2POY.pdb   data/bio_assembly/BIRD/2POY.pdb   T
+data/bio_assembly/BIRD/2OJU.pdb   data/bio_assembly/BIRD/2OJU.pdb   D
+data/bio_assembly/BIRD/1BCK.pdb   data/bio_assembly/BIRD/1BCK.pdb   C
+data/bio_assembly/BIRD/1CWC.pdb   data/bio_assembly/BIRD/1CWC.pdb   C
+data/bio_assembly/BIRD/1CWB.pdb   data/bio_assembly/BIRD/1CWB.pdb   C
+data/bio_assembly/BIRD/1CWA.pdb   data/bio_assembly/BIRD/1CWA.pdb   C
+data/bio_assembly/BIRD/1CYN.pdb   data/bio_assembly/BIRD/1CYN.pdb   C
+data/bio_assembly/BIRD/1IKF.pdb   data/bio_assembly/BIRD/1IKF.pdb   C
+data/bio_assembly/BIRD/6J67.pdb   data/bio_assembly/BIRD/6J67.pdb   C
+data/bio_assembly/BIRD/3PMP.pdb   data/bio_assembly/BIRD/3PMP.pdb   C
+data/bio_assembly/BIRD/1MIK.pdb   data/bio_assembly/BIRD/1MIK.pdb   B
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+data/bio_assembly/BIRD/1TK2.pdb   data/bio_assembly/BIRD/1TK2.pdb   B
+data/bio_assembly/BIRD/1TMB.pdb   data/bio_assembly/BIRD/1TMB.pdb   T
+data/bio_assembly/BIRD/1W9U.pdb   data/bio_assembly/BIRD/1W9U.pdb   C
+data/bio_assembly/BIRD/1WAW.pdb   data/bio_assembly/BIRD/1WAW.pdb   B
+data/bio_assembly/BIRD/1XQ7.pdb   data/bio_assembly/BIRD/1XQ7.pdb   D
+data/bio_assembly/BIRD/2BCD.pdb   data/bio_assembly/BIRD/2BCD.pdb   B
+data/bio_assembly/BIRD/3SM1.pdb   data/bio_assembly/BIRD/3SM1.pdb   J
+data/bio_assembly/BIRD/6DNO.pdb   data/bio_assembly/BIRD/6DNO.pdb   C
+data/bio_assembly/BIRD/6DTN.pdb   data/bio_assembly/BIRD/6DTN.pdb   A
+data/bio_assembly/BIRD/6M9D.pdb   data/bio_assembly/BIRD/6M9D.pdb   B
+data/bio_assembly/BIRD/6APR.pdb   data/bio_assembly/BIRD/6APR.pdb   I
+data/bio_assembly/BIRD/6V2D.pdb   data/bio_assembly/BIRD/6V2D.pdb   B
+data/bio_assembly/BIRD/6V2S.pdb   data/bio_assembly/BIRD/6V2S.pdb   C
+data/bio_assembly/BIRD/6V2R.pdb   data/bio_assembly/BIRD/6V2R.pdb   B
+data/bio_assembly/BIRD/5U66.pdb   data/bio_assembly/BIRD/5U66.pdb   B
+data/bio_assembly/BIRD/1M21.pdb   data/bio_assembly/BIRD/1M21.pdb   C
+data/bio_assembly/BIRD/1LS5.pdb   data/bio_assembly/BIRD/1LS5.pdb   C
+data/bio_assembly/BIRD/1M43.pdb   data/bio_assembly/BIRD/1M43.pdb   C
+data/bio_assembly/BIRD/2CF9.pdb   data/bio_assembly/BIRD/2CF9.pdb   I
+data/bio_assembly/BIRD/2CF8.pdb   data/bio_assembly/BIRD/2CF8.pdb   I
+data/bio_assembly/BIRD/2CN0.pdb   data/bio_assembly/BIRD/2CN0.pdb   I
+data/bio_assembly/BIRD/2F9N.pdb   data/bio_assembly/BIRD/2F9N.pdb   E
+data/bio_assembly/BIRD/2F9P.pdb   data/bio_assembly/BIRD/2F9P.pdb   E
+data/bio_assembly/BIRD/2FES.pdb   data/bio_assembly/BIRD/2FES.pdb   D
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+data/bio_assembly/BIRD/1APU.pdb   data/bio_assembly/BIRD/1APU.pdb   I
+data/bio_assembly/BIRD/1AQ7.pdb   data/bio_assembly/BIRD/1AQ7.pdb   B
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+data/bio_assembly/BIRD/2AGI.pdb   data/bio_assembly/BIRD/2AGI.pdb   A
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+data/bio_assembly/BIRD/1WB0.pdb   data/bio_assembly/BIRD/1WB0.pdb   B
+data/bio_assembly/BIRD/1W9V.pdb   data/bio_assembly/BIRD/1W9V.pdb   C
+data/bio_assembly/BIRD/1W6I.pdb   data/bio_assembly/BIRD/1W6I.pdb   B
+data/bio_assembly/BIRD/1QS8.pdb   data/bio_assembly/BIRD/1QS8.pdb   C
+data/bio_assembly/BIRD/1PSO.pdb   data/bio_assembly/BIRD/1PSO.pdb   I
+data/bio_assembly/BIRD/1POP.pdb   data/bio_assembly/BIRD/1POP.pdb   B
+data/bio_assembly/BIRD/1OYT.pdb   data/bio_assembly/BIRD/1OYT.pdb   I
+data/bio_assembly/BIRD/1NZQ.pdb   data/bio_assembly/BIRD/1NZQ.pdb   D
+data/bio_assembly/BIRD/1WVM.pdb   data/bio_assembly/BIRD/1WVM.pdb   C
+data/bio_assembly/BIRD/1XDH.pdb   data/bio_assembly/BIRD/1XDH.pdb   C
+data/bio_assembly/BIRD/1WKR.pdb   data/bio_assembly/BIRD/1WKR.pdb   I
+data/bio_assembly/BIRD/1BCS.pdb   data/bio_assembly/BIRD/1BCS.pdb   C
+data/bio_assembly/BIRD/1BCR.pdb   data/bio_assembly/BIRD/1BCR.pdb   C
+data/bio_assembly/BIRD/6OBR.pdb   data/bio_assembly/BIRD/6OBR.pdb   D
+data/bio_assembly/BIRD/6OBQ.pdb   data/bio_assembly/BIRD/6OBQ.pdb   C
+data/bio_assembly/BIRD/6OBU.pdb   data/bio_assembly/BIRD/6OBU.pdb   C
+data/bio_assembly/BIRD/1H0I.pdb   data/bio_assembly/BIRD/1H0I.pdb   C
+data/bio_assembly/BIRD/6XA4.pdb   data/bio_assembly/BIRD/6XA4.pdb   B
+data/bio_assembly/BIRD/6YZ6.pdb   data/bio_assembly/BIRD/6YZ6.pdb   C
+data/bio_assembly/BIRD/1FJM.pdb   data/bio_assembly/BIRD/1FJM.pdb   M
+data/bio_assembly/BIRD/6BKJ.pdb   data/bio_assembly/BIRD/6BKJ.pdb   F
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+data/bio_assembly/BIRD/4IMQ.pdb   data/bio_assembly/BIRD/4IMQ.pdb   B
+data/bio_assembly/BIRD/4INH.pdb   data/bio_assembly/BIRD/4INH.pdb   M
+data/bio_assembly/BIRD/4IMZ.pdb   data/bio_assembly/BIRD/4IMZ.pdb   B
+data/bio_assembly/BIRD/1TL9.pdb   data/bio_assembly/BIRD/1TL9.pdb   B
+data/bio_assembly/BIRD/1SGC.pdb   data/bio_assembly/BIRD/1SGC.pdb   B
+data/bio_assembly/BIRD/1IZE.pdb   data/bio_assembly/BIRD/1IZE.pdb   B
+data/bio_assembly/BIRD/1JRT.pdb   data/bio_assembly/BIRD/1JRT.pdb   B
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+data/bio_assembly/BIRD/4NMT.pdb   data/bio_assembly/BIRD/4NMT.pdb   C
+data/bio_assembly/BIRD/4NMS.pdb   data/bio_assembly/BIRD/4NMS.pdb   C
+data/bio_assembly/BIRD/4NMR.pdb   data/bio_assembly/BIRD/4NMR.pdb   C
+data/bio_assembly/BIRD/4NMQ.pdb   data/bio_assembly/BIRD/4NMQ.pdb   C
+data/bio_assembly/BIRD/4NMP.pdb   data/bio_assembly/BIRD/4NMP.pdb   C
+data/bio_assembly/BIRD/4NMO.pdb   data/bio_assembly/BIRD/4NMO.pdb   C
+data/bio_assembly/BIRD/4MZJ.pdb   data/bio_assembly/BIRD/4MZJ.pdb   T
+data/bio_assembly/BIRD/3P72.pdb   data/bio_assembly/BIRD/3P72.pdb   B
+data/bio_assembly/BIRD/3OE0.pdb   data/bio_assembly/BIRD/3OE0.pdb   I
+data/bio_assembly/BIRD/4I7D.pdb   data/bio_assembly/BIRD/4I7D.pdb   B
+data/bio_assembly/BIRD/4I7C.pdb   data/bio_assembly/BIRD/4I7C.pdb   B
+data/bio_assembly/BIRD/4I7B.pdb   data/bio_assembly/BIRD/4I7B.pdb   B
+data/bio_assembly/BIRD/4I5N.pdb   data/bio_assembly/BIRD/4I5N.pdb   G
+data/bio_assembly/BIRD/4I5L.pdb   data/bio_assembly/BIRD/4I5L.pdb   G
+data/bio_assembly/BIRD/2P0R.pdb   data/bio_assembly/BIRD/2P0R.pdb   D
+data/bio_assembly/BIRD/2NYL.pdb   data/bio_assembly/BIRD/2NYL.pdb   G
+data/bio_assembly/BIRD/2NYM.pdb   data/bio_assembly/BIRD/2NYM.pdb   G
+data/bio_assembly/BIRD/2NQA.pdb   data/bio_assembly/BIRD/2NQA.pdb   D
+data/bio_assembly/BIRD/2NPP.pdb   data/bio_assembly/BIRD/2NPP.pdb   Y
+data/bio_assembly/BIRD/2QZX.pdb   data/bio_assembly/BIRD/2QZX.pdb   C
+data/bio_assembly/BIRD/2RMP.pdb   data/bio_assembly/BIRD/2RMP.pdb   B
+data/bio_assembly/BIRD/2PSX.pdb   data/bio_assembly/BIRD/2PSX.pdb   B
+data/bio_assembly/BIRD/2PSY.pdb   data/bio_assembly/BIRD/2PSY.pdb   B
+data/bio_assembly/BIRD/4ER2.pdb   data/bio_assembly/BIRD/4ER2.pdb   I
+data/bio_assembly/BIRD/4NMV.pdb   data/bio_assembly/BIRD/4NMV.pdb   C
+data/bio_assembly/BIRD/4EJK.pdb   data/bio_assembly/BIRD/4EJK.pdb   N
+data/bio_assembly/BIRD/4EJD.pdb   data/bio_assembly/BIRD/4EJD.pdb   C
+data/bio_assembly/BIRD/4EXH.pdb   data/bio_assembly/BIRD/4EXH.pdb   J
+data/bio_assembly/BIRD/4G5G.pdb   data/bio_assembly/BIRD/4G5G.pdb   I
+data/bio_assembly/BIRD/4BP9.pdb   data/bio_assembly/BIRD/4BP9.pdb   G
+data/bio_assembly/BIRD/3V4L.pdb   data/bio_assembly/BIRD/3V4L.pdb   B
+data/bio_assembly/BIRD/3V4O.pdb   data/bio_assembly/BIRD/3V4O.pdb   B
+data/bio_assembly/BIRD/3UOA.pdb   data/bio_assembly/BIRD/3UOA.pdb   L
+data/bio_assembly/BIRD/3UO8.pdb   data/bio_assembly/BIRD/3UO8.pdb   L
+data/bio_assembly/BIRD/3BPM.pdb   data/bio_assembly/BIRD/3BPM.pdb   D
+data/bio_assembly/BIRD/5LW1.pdb   data/bio_assembly/BIRD/5LW1.pdb   C
+data/bio_assembly/BIRD/5MS4.pdb   data/bio_assembly/BIRD/5MS4.pdb   E
+data/bio_assembly/BIRD/5K99.pdb   data/bio_assembly/BIRD/5K99.pdb   C
+data/bio_assembly/BIRD/5JPF.pdb   data/bio_assembly/BIRD/5JPF.pdb   M
+data/bio_assembly/BIRD/5N7Q.pdb   data/bio_assembly/BIRD/5N7Q.pdb   I
+data/bio_assembly/BIRD/5I70.pdb   data/bio_assembly/BIRD/5I70.pdb   D
+data/bio_assembly/BIRD/5HVP.pdb   data/bio_assembly/BIRD/5HVP.pdb   C
+data/bio_assembly/BIRD/5FC3.pdb   data/bio_assembly/BIRD/5FC3.pdb   A
+data/bio_assembly/BIRD/5FC2.pdb   data/bio_assembly/BIRD/5FC2.pdb   A
+data/bio_assembly/BIRD/5EPK.pdb   data/bio_assembly/BIRD/5EPK.pdb   B
+data/bio_assembly/BIRD/5EPJ.pdb   data/bio_assembly/BIRD/5EPJ.pdb   B
+data/bio_assembly/BIRD/5EQ0.pdb   data/bio_assembly/BIRD/5EQ0.pdb   B
+data/bio_assembly/BIRD/2XE4.pdb   data/bio_assembly/BIRD/2XE4.pdb   B
+data/bio_assembly/BIRD/2Z2P.pdb   data/bio_assembly/BIRD/2Z2P.pdb   C
+data/bio_assembly/BIRD/3E7A.pdb   data/bio_assembly/BIRD/3E7A.pdb   C
+data/bio_assembly/BIRD/3DW8.pdb   data/bio_assembly/BIRD/3DW8.pdb   G
+data/bio_assembly/BIRD/3EGH.pdb   data/bio_assembly/BIRD/3EGH.pdb   E
+data/bio_assembly/BIRD/3EMY.pdb   data/bio_assembly/BIRD/3EMY.pdb   B
+data/bio_assembly/BIRD/3MGB.pdb   data/bio_assembly/BIRD/3MGB.pdb   C
+data/bio_assembly/BIRD/3MG9.pdb   data/bio_assembly/BIRD/3MG9.pdb   B
+data/bio_assembly/BIRD/3FGA.pdb   data/bio_assembly/BIRD/3FGA.pdb   E
+data/bio_assembly/BIRD/3FNT.pdb   data/bio_assembly/BIRD/3FNT.pdb   I
+data/bio_assembly/BIRD/3FV3.pdb   data/bio_assembly/BIRD/3FV3.pdb   J
+data/bio_assembly/BIRD/2V3H.pdb   data/bio_assembly/BIRD/2V3H.pdb   I
+data/bio_assembly/BIRD/2V3O.pdb   data/bio_assembly/BIRD/2V3O.pdb   I
+data/bio_assembly/BIRD/4YV8.pdb   data/bio_assembly/BIRD/4YV8.pdb   B
+data/bio_assembly/BIRD/3Q4K.pdb   data/bio_assembly/BIRD/3Q4K.pdb   C
+data/bio_assembly/BIRD/3Q4L.pdb   data/bio_assembly/BIRD/3Q4L.pdb   C
+data/bio_assembly/BIRD/4TVG.pdb   data/bio_assembly/BIRD/4TVG.pdb   C
+data/bio_assembly/BIRD/5D13.pdb   data/bio_assembly/BIRD/5D13.pdb   E
+data/bio_assembly/BIRD/1A2C.pdb   data/bio_assembly/BIRD/1A2C.pdb   I
+data/bio_assembly/BIRD/2IAE.pdb   data/bio_assembly/BIRD/2IAE.pdb   M
+data/bio_assembly/BIRD/2IE3.pdb   data/bio_assembly/BIRD/2IE3.pdb   I
+data/bio_assembly/BIRD/2H6T.pdb   data/bio_assembly/BIRD/2H6T.pdb   B
+data/bio_assembly/BIRD/2FO5.pdb   data/bio_assembly/BIRD/2FO5.pdb   E
--- a/data/bird_test.txt
+++ b/data/bird_test.txt
@@ -0,0 +1,253 @@
+data/bio_assembly/BIRD/2R9B.pdb   data/bio_assembly/BIRD/2R9B.pdb   C
+data/bio_assembly/BIRD/3URI.pdb   data/bio_assembly/BIRD/3URI.pdb   B
+data/bio_assembly/BIRD/3URL.pdb   data/bio_assembly/BIRD/3URL.pdb   B
+data/bio_assembly/BIRD/3V3B.pdb   data/bio_assembly/BIRD/3V3B.pdb   D
+data/bio_assembly/BIRD/3UQP.pdb   data/bio_assembly/BIRD/3UQP.pdb   B
+data/bio_assembly/BIRD/3UQR.pdb   data/bio_assembly/BIRD/3UQR.pdb   D
+data/bio_assembly/BIRD/5JXH.pdb   data/bio_assembly/BIRD/5JXH.pdb   H
+data/bio_assembly/BIRD/5JXJ.pdb   data/bio_assembly/BIRD/5JXJ.pdb   H
+data/bio_assembly/BIRD/4RCP.pdb   data/bio_assembly/BIRD/4RCP.pdb   B
+data/bio_assembly/BIRD/4TPG.pdb   data/bio_assembly/BIRD/4TPG.pdb   E
+data/bio_assembly/BIRD/4RYD.pdb   data/bio_assembly/BIRD/4RYD.pdb   H
+data/bio_assembly/BIRD/4O6W.pdb   data/bio_assembly/BIRD/4O6W.pdb   C
+data/bio_assembly/BIRD/4K1E.pdb   data/bio_assembly/BIRD/4K1E.pdb   B
+data/bio_assembly/BIRD/4DV9.pdb   data/bio_assembly/BIRD/4DV9.pdb   B
+data/bio_assembly/BIRD/4DVF.pdb   data/bio_assembly/BIRD/4DVF.pdb   C
+data/bio_assembly/BIRD/4EZP.pdb   data/bio_assembly/BIRD/4EZP.pdb   D
+data/bio_assembly/BIRD/4FBX.pdb   data/bio_assembly/BIRD/4FBX.pdb   B
+data/bio_assembly/BIRD/4G35.pdb   data/bio_assembly/BIRD/4G35.pdb   B
+data/bio_assembly/BIRD/5DNJ.pdb   data/bio_assembly/BIRD/5DNJ.pdb   B
+data/bio_assembly/BIRD/4WHH.pdb   data/bio_assembly/BIRD/4WHH.pdb   B
+data/bio_assembly/BIRD/4WHK.pdb   data/bio_assembly/BIRD/4WHK.pdb   B
+data/bio_assembly/BIRD/4WHL.pdb   data/bio_assembly/BIRD/4WHL.pdb   B
+data/bio_assembly/BIRD/1SFI.pdb   data/bio_assembly/BIRD/1SFI.pdb   I
+data/bio_assembly/BIRD/3RQ7.pdb   data/bio_assembly/BIRD/3RQ7.pdb   B
+data/bio_assembly/BIRD/3SNA.pdb   data/bio_assembly/BIRD/3SNA.pdb   H
+data/bio_assembly/BIRD/3SNB.pdb   data/bio_assembly/BIRD/3SNB.pdb   H
+data/bio_assembly/BIRD/3SNC.pdb   data/bio_assembly/BIRD/3SNC.pdb   H
+data/bio_assembly/BIRD/3SND.pdb   data/bio_assembly/BIRD/3SND.pdb   C
+data/bio_assembly/BIRD/3SNE.pdb   data/bio_assembly/BIRD/3SNE.pdb   H
+data/bio_assembly/BIRD/3S70.pdb   data/bio_assembly/BIRD/3S70.pdb   B
+data/bio_assembly/BIRD/1OKX.pdb   data/bio_assembly/BIRD/1OKX.pdb   C
+data/bio_assembly/BIRD/6VXY.pdb   data/bio_assembly/BIRD/6VXY.pdb   C
+data/bio_assembly/BIRD/3VFK.pdb   data/bio_assembly/BIRD/3VFK.pdb   G
+data/bio_assembly/BIRD/3VFJ.pdb   data/bio_assembly/BIRD/3VFJ.pdb   G
+data/bio_assembly/BIRD/2XAD.pdb   data/bio_assembly/BIRD/2XAD.pdb   E
+data/bio_assembly/BIRD/4MFL.pdb   data/bio_assembly/BIRD/4MFL.pdb   B
+data/bio_assembly/BIRD/4MFP.pdb   data/bio_assembly/BIRD/4MFP.pdb   B
+data/bio_assembly/BIRD/4MFQ.pdb   data/bio_assembly/BIRD/4MFQ.pdb   B
+data/bio_assembly/BIRD/4PJZ.pdb   data/bio_assembly/BIRD/4PJZ.pdb   B
+data/bio_assembly/BIRD/4PK0.pdb   data/bio_assembly/BIRD/4PK0.pdb   B
+data/bio_assembly/BIRD/4EEC.pdb   data/bio_assembly/BIRD/4EEC.pdb   C
+data/bio_assembly/BIRD/4JNA.pdb   data/bio_assembly/BIRD/4JNA.pdb   I
+data/bio_assembly/BIRD/4NEC.pdb   data/bio_assembly/BIRD/4NEC.pdb   E
+data/bio_assembly/BIRD/3AH8.pdb   data/bio_assembly/BIRD/3AH8.pdb   Y
+data/bio_assembly/BIRD/3RQD.pdb   data/bio_assembly/BIRD/3RQD.pdb   C
+data/bio_assembly/BIRD/2CV3.pdb   data/bio_assembly/BIRD/2CV3.pdb   B
+data/bio_assembly/BIRD/2RMC.pdb   data/bio_assembly/BIRD/2RMC.pdb   B
+data/bio_assembly/BIRD/4TOT.pdb   data/bio_assembly/BIRD/4TOT.pdb   E
+data/bio_assembly/BIRD/6O21.pdb   data/bio_assembly/BIRD/6O21.pdb   B
+data/bio_assembly/BIRD/6C1Q.pdb   data/bio_assembly/BIRD/6C1Q.pdb   L
+data/bio_assembly/BIRD/6C1R.pdb   data/bio_assembly/BIRD/6C1R.pdb   L
+data/bio_assembly/BIRD/1MF8.pdb   data/bio_assembly/BIRD/1MF8.pdb   D
+data/bio_assembly/BIRD/3WDC.pdb   data/bio_assembly/BIRD/3WDC.pdb   B
+data/bio_assembly/BIRD/3WDD.pdb   data/bio_assembly/BIRD/3WDD.pdb   B
+data/bio_assembly/BIRD/3WDE.pdb   data/bio_assembly/BIRD/3WDE.pdb   B
+data/bio_assembly/BIRD/3WMG.pdb   data/bio_assembly/BIRD/3WMG.pdb   B
+data/bio_assembly/BIRD/3WNE.pdb   data/bio_assembly/BIRD/3WNE.pdb   C
+data/bio_assembly/BIRD/3WNF.pdb   data/bio_assembly/BIRD/3WNF.pdb   C
+data/bio_assembly/BIRD/3WNG.pdb   data/bio_assembly/BIRD/3WNG.pdb   C
+data/bio_assembly/BIRD/2Z6W.pdb   data/bio_assembly/BIRD/2Z6W.pdb   M
+data/bio_assembly/BIRD/4MNW.pdb   data/bio_assembly/BIRD/4MNW.pdb   B
+data/bio_assembly/BIRD/4MNX.pdb   data/bio_assembly/BIRD/4MNX.pdb   B
+data/bio_assembly/BIRD/4MNY.pdb   data/bio_assembly/BIRD/4MNY.pdb   C
+data/bio_assembly/BIRD/4OS1.pdb   data/bio_assembly/BIRD/4OS1.pdb   B
+data/bio_assembly/BIRD/4OS2.pdb   data/bio_assembly/BIRD/4OS2.pdb   B
+data/bio_assembly/BIRD/4OS4.pdb   data/bio_assembly/BIRD/4OS4.pdb   B
+data/bio_assembly/BIRD/4OS5.pdb   data/bio_assembly/BIRD/4OS5.pdb   B
+data/bio_assembly/BIRD/4OS6.pdb   data/bio_assembly/BIRD/4OS6.pdb   B
+data/bio_assembly/BIRD/4OS7.pdb   data/bio_assembly/BIRD/4OS7.pdb   B
+data/bio_assembly/BIRD/4IPZ.pdb   data/bio_assembly/BIRD/4IPZ.pdb   B
+data/bio_assembly/BIRD/4JJM.pdb   data/bio_assembly/BIRD/4JJM.pdb   F
+data/bio_assembly/BIRD/4JK5.pdb   data/bio_assembly/BIRD/4JK5.pdb   B
+data/bio_assembly/BIRD/4JK6.pdb   data/bio_assembly/BIRD/4JK6.pdb   B
+data/bio_assembly/BIRD/4DGC.pdb   data/bio_assembly/BIRD/4DGC.pdb   F
+data/bio_assembly/BIRD/4GLY.pdb   data/bio_assembly/BIRD/4GLY.pdb   B
+data/bio_assembly/BIRD/4YV9.pdb   data/bio_assembly/BIRD/4YV9.pdb   E
+data/bio_assembly/BIRD/4ZJX.pdb   data/bio_assembly/BIRD/4ZJX.pdb   B
+data/bio_assembly/BIRD/4ZQW.pdb   data/bio_assembly/BIRD/4ZQW.pdb   A
+data/bio_assembly/BIRD/3BO7.pdb   data/bio_assembly/BIRD/3BO7.pdb   E
+data/bio_assembly/BIRD/3EOV.pdb   data/bio_assembly/BIRD/3EOV.pdb   C
+data/bio_assembly/BIRD/4GUX.pdb   data/bio_assembly/BIRD/4GUX.pdb   D
+data/bio_assembly/BIRD/4GVU.pdb   data/bio_assembly/BIRD/4GVU.pdb   B
+data/bio_assembly/BIRD/4HGC.pdb   data/bio_assembly/BIRD/4HGC.pdb   I
+data/bio_assembly/BIRD/4HY7.pdb   data/bio_assembly/BIRD/4HY7.pdb   B
+data/bio_assembly/BIRD/2WFJ.pdb   data/bio_assembly/BIRD/2WFJ.pdb   B
+data/bio_assembly/BIRD/2X7K.pdb   data/bio_assembly/BIRD/2X7K.pdb   B
+data/bio_assembly/BIRD/4KEL.pdb   data/bio_assembly/BIRD/4KEL.pdb   B
+data/bio_assembly/BIRD/4L3O.pdb   data/bio_assembly/BIRD/4L3O.pdb   E
+data/bio_assembly/BIRD/4KTU.pdb   data/bio_assembly/BIRD/4KTU.pdb   B
+data/bio_assembly/BIRD/4KTS.pdb   data/bio_assembly/BIRD/4KTS.pdb   B
+data/bio_assembly/BIRD/4KTC.pdb   data/bio_assembly/BIRD/4KTC.pdb   B
+data/bio_assembly/BIRD/3AVA.pdb   data/bio_assembly/BIRD/3AVA.pdb   X
+data/bio_assembly/BIRD/3AVB.pdb   data/bio_assembly/BIRD/3AVB.pdb   X
+data/bio_assembly/BIRD/3AV9.pdb   data/bio_assembly/BIRD/3AV9.pdb   X
+data/bio_assembly/BIRD/3AVI.pdb   data/bio_assembly/BIRD/3AVI.pdb   D
+data/bio_assembly/BIRD/3AVJ.pdb   data/bio_assembly/BIRD/3AVJ.pdb   D
+data/bio_assembly/BIRD/3AVK.pdb   data/bio_assembly/BIRD/3AVK.pdb   D
+data/bio_assembly/BIRD/3AVL.pdb   data/bio_assembly/BIRD/3AVL.pdb   E
+data/bio_assembly/BIRD/3AVM.pdb   data/bio_assembly/BIRD/3AVM.pdb   D
+data/bio_assembly/BIRD/3AVN.pdb   data/bio_assembly/BIRD/3AVN.pdb   G
+data/bio_assembly/BIRD/5XN3.pdb   data/bio_assembly/BIRD/5XN3.pdb   B
+data/bio_assembly/BIRD/6CN8.pdb   data/bio_assembly/BIRD/6CN8.pdb   B
+data/bio_assembly/BIRD/6DN8.pdb   data/bio_assembly/BIRD/6DN8.pdb   B
+data/bio_assembly/BIRD/6DN5.pdb   data/bio_assembly/BIRD/6DN5.pdb   B
+data/bio_assembly/BIRD/6DN7.pdb   data/bio_assembly/BIRD/6DN7.pdb   D
+data/bio_assembly/BIRD/6DN6.pdb   data/bio_assembly/BIRD/6DN6.pdb   B
+data/bio_assembly/BIRD/5VI6.pdb   data/bio_assembly/BIRD/5VI6.pdb   B
+data/bio_assembly/BIRD/4WVT.pdb   data/bio_assembly/BIRD/4WVT.pdb   C
+data/bio_assembly/BIRD/4WVU.pdb   data/bio_assembly/BIRD/4WVU.pdb   B
+data/bio_assembly/BIRD/2POY.pdb   data/bio_assembly/BIRD/2POY.pdb   T
+data/bio_assembly/BIRD/2OJU.pdb   data/bio_assembly/BIRD/2OJU.pdb   D
+data/bio_assembly/BIRD/1BCK.pdb   data/bio_assembly/BIRD/1BCK.pdb   C
+data/bio_assembly/BIRD/1CWC.pdb   data/bio_assembly/BIRD/1CWC.pdb   C
+data/bio_assembly/BIRD/1CWB.pdb   data/bio_assembly/BIRD/1CWB.pdb   C
+data/bio_assembly/BIRD/1CWA.pdb   data/bio_assembly/BIRD/1CWA.pdb   C
+data/bio_assembly/BIRD/1CYN.pdb   data/bio_assembly/BIRD/1CYN.pdb   C
+data/bio_assembly/BIRD/1IKF.pdb   data/bio_assembly/BIRD/1IKF.pdb   C
+data/bio_assembly/BIRD/6J67.pdb   data/bio_assembly/BIRD/6J67.pdb   C
+data/bio_assembly/BIRD/3PMP.pdb   data/bio_assembly/BIRD/3PMP.pdb   C
+data/bio_assembly/BIRD/1MIK.pdb   data/bio_assembly/BIRD/1MIK.pdb   B
+data/bio_assembly/BIRD/1QNH.pdb   data/bio_assembly/BIRD/1QNH.pdb   C
+data/bio_assembly/BIRD/1QNG.pdb   data/bio_assembly/BIRD/1QNG.pdb   D
+data/bio_assembly/BIRD/1TK2.pdb   data/bio_assembly/BIRD/1TK2.pdb   B
+data/bio_assembly/BIRD/1TMB.pdb   data/bio_assembly/BIRD/1TMB.pdb   T
+data/bio_assembly/BIRD/1W9U.pdb   data/bio_assembly/BIRD/1W9U.pdb   C
+data/bio_assembly/BIRD/1WAW.pdb   data/bio_assembly/BIRD/1WAW.pdb   B
+data/bio_assembly/BIRD/1XQ7.pdb   data/bio_assembly/BIRD/1XQ7.pdb   D
+data/bio_assembly/BIRD/2BCD.pdb   data/bio_assembly/BIRD/2BCD.pdb   B
+data/bio_assembly/BIRD/3SM1.pdb   data/bio_assembly/BIRD/3SM1.pdb   J
+data/bio_assembly/BIRD/6DNO.pdb   data/bio_assembly/BIRD/6DNO.pdb   C
+data/bio_assembly/BIRD/6DTN.pdb   data/bio_assembly/BIRD/6DTN.pdb   A
+data/bio_assembly/BIRD/6M9D.pdb   data/bio_assembly/BIRD/6M9D.pdb   B
+data/bio_assembly/BIRD/6APR.pdb   data/bio_assembly/BIRD/6APR.pdb   I
+data/bio_assembly/BIRD/6V2D.pdb   data/bio_assembly/BIRD/6V2D.pdb   B
+data/bio_assembly/BIRD/6V2S.pdb   data/bio_assembly/BIRD/6V2S.pdb   C
+data/bio_assembly/BIRD/6V2R.pdb   data/bio_assembly/BIRD/6V2R.pdb   B
+data/bio_assembly/BIRD/5U66.pdb   data/bio_assembly/BIRD/5U66.pdb   B
+data/bio_assembly/BIRD/1M21.pdb   data/bio_assembly/BIRD/1M21.pdb   C
+data/bio_assembly/BIRD/1LS5.pdb   data/bio_assembly/BIRD/1LS5.pdb   C
+data/bio_assembly/BIRD/1M43.pdb   data/bio_assembly/BIRD/1M43.pdb   C
+data/bio_assembly/BIRD/2CF9.pdb   data/bio_assembly/BIRD/2CF9.pdb   I
+data/bio_assembly/BIRD/2CF8.pdb   data/bio_assembly/BIRD/2CF8.pdb   I
+data/bio_assembly/BIRD/2CN0.pdb   data/bio_assembly/BIRD/2CN0.pdb   I
+data/bio_assembly/BIRD/2F9N.pdb   data/bio_assembly/BIRD/2F9N.pdb   E
+data/bio_assembly/BIRD/2F9P.pdb   data/bio_assembly/BIRD/2F9P.pdb   E
+data/bio_assembly/BIRD/2FES.pdb   data/bio_assembly/BIRD/2FES.pdb   D
+data/bio_assembly/BIRD/2FEQ.pdb   data/bio_assembly/BIRD/2FEQ.pdb   D
+data/bio_assembly/BIRD/1APU.pdb   data/bio_assembly/BIRD/1APU.pdb   I
+data/bio_assembly/BIRD/1AQ7.pdb   data/bio_assembly/BIRD/1AQ7.pdb   B
+data/bio_assembly/BIRD/1O0D.pdb   data/bio_assembly/BIRD/1O0D.pdb   D
+data/bio_assembly/BIRD/2AGI.pdb   data/bio_assembly/BIRD/2AGI.pdb   A
+data/bio_assembly/BIRD/2ANK.pdb   data/bio_assembly/BIRD/2ANK.pdb   P
+data/bio_assembly/BIRD/1WB0.pdb   data/bio_assembly/BIRD/1WB0.pdb   B
+data/bio_assembly/BIRD/1W9V.pdb   data/bio_assembly/BIRD/1W9V.pdb   C
+data/bio_assembly/BIRD/1W6I.pdb   data/bio_assembly/BIRD/1W6I.pdb   B
+data/bio_assembly/BIRD/1QS8.pdb   data/bio_assembly/BIRD/1QS8.pdb   C
+data/bio_assembly/BIRD/1PSO.pdb   data/bio_assembly/BIRD/1PSO.pdb   I
+data/bio_assembly/BIRD/1POP.pdb   data/bio_assembly/BIRD/1POP.pdb   B
+data/bio_assembly/BIRD/1OYT.pdb   data/bio_assembly/BIRD/1OYT.pdb   I
+data/bio_assembly/BIRD/1NZQ.pdb   data/bio_assembly/BIRD/1NZQ.pdb   D
+data/bio_assembly/BIRD/1WVM.pdb   data/bio_assembly/BIRD/1WVM.pdb   C
+data/bio_assembly/BIRD/1XDH.pdb   data/bio_assembly/BIRD/1XDH.pdb   C
+data/bio_assembly/BIRD/1WKR.pdb   data/bio_assembly/BIRD/1WKR.pdb   I
+data/bio_assembly/BIRD/1BCS.pdb   data/bio_assembly/BIRD/1BCS.pdb   C
+data/bio_assembly/BIRD/1BCR.pdb   data/bio_assembly/BIRD/1BCR.pdb   C
+data/bio_assembly/BIRD/6OBR.pdb   data/bio_assembly/BIRD/6OBR.pdb   D
+data/bio_assembly/BIRD/6OBQ.pdb   data/bio_assembly/BIRD/6OBQ.pdb   C
+data/bio_assembly/BIRD/6OBU.pdb   data/bio_assembly/BIRD/6OBU.pdb   C
+data/bio_assembly/BIRD/1H0I.pdb   data/bio_assembly/BIRD/1H0I.pdb   C
+data/bio_assembly/BIRD/6XA4.pdb   data/bio_assembly/BIRD/6XA4.pdb   B
+data/bio_assembly/BIRD/6YZ6.pdb   data/bio_assembly/BIRD/6YZ6.pdb   C
+data/bio_assembly/BIRD/1FJM.pdb   data/bio_assembly/BIRD/1FJM.pdb   M
+data/bio_assembly/BIRD/6BKJ.pdb   data/bio_assembly/BIRD/6BKJ.pdb   F
+data/bio_assembly/BIRD/5WGQ.pdb   data/bio_assembly/BIRD/5WGQ.pdb   E
+data/bio_assembly/BIRD/4IMQ.pdb   data/bio_assembly/BIRD/4IMQ.pdb   B
+data/bio_assembly/BIRD/4INH.pdb   data/bio_assembly/BIRD/4INH.pdb   M
+data/bio_assembly/BIRD/4IMZ.pdb   data/bio_assembly/BIRD/4IMZ.pdb   B
+data/bio_assembly/BIRD/1TL9.pdb   data/bio_assembly/BIRD/1TL9.pdb   B
+data/bio_assembly/BIRD/1SGC.pdb   data/bio_assembly/BIRD/1SGC.pdb   B
+data/bio_assembly/BIRD/1IZE.pdb   data/bio_assembly/BIRD/1IZE.pdb   B
+data/bio_assembly/BIRD/1JRT.pdb   data/bio_assembly/BIRD/1JRT.pdb   B
+data/bio_assembly/BIRD/1JRS.pdb   data/bio_assembly/BIRD/1JRS.pdb   B
+data/bio_assembly/BIRD/4Y9W.pdb   data/bio_assembly/BIRD/4Y9W.pdb   B
+data/bio_assembly/BIRD/4NMT.pdb   data/bio_assembly/BIRD/4NMT.pdb   C
+data/bio_assembly/BIRD/4NMS.pdb   data/bio_assembly/BIRD/4NMS.pdb   C
+data/bio_assembly/BIRD/4NMR.pdb   data/bio_assembly/BIRD/4NMR.pdb   C
+data/bio_assembly/BIRD/4NMQ.pdb   data/bio_assembly/BIRD/4NMQ.pdb   C
+data/bio_assembly/BIRD/4NMP.pdb   data/bio_assembly/BIRD/4NMP.pdb   C
+data/bio_assembly/BIRD/4NMO.pdb   data/bio_assembly/BIRD/4NMO.pdb   C
+data/bio_assembly/BIRD/4MZJ.pdb   data/bio_assembly/BIRD/4MZJ.pdb   T
+data/bio_assembly/BIRD/3P72.pdb   data/bio_assembly/BIRD/3P72.pdb   B
+data/bio_assembly/BIRD/3OE0.pdb   data/bio_assembly/BIRD/3OE0.pdb   I
+data/bio_assembly/BIRD/4I7D.pdb   data/bio_assembly/BIRD/4I7D.pdb   B
+data/bio_assembly/BIRD/4I7C.pdb   data/bio_assembly/BIRD/4I7C.pdb   B
+data/bio_assembly/BIRD/4I7B.pdb   data/bio_assembly/BIRD/4I7B.pdb   B
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+data/bio_assembly/BIRD/4I5L.pdb   data/bio_assembly/BIRD/4I5L.pdb   G
+data/bio_assembly/BIRD/2P0R.pdb   data/bio_assembly/BIRD/2P0R.pdb   D
+data/bio_assembly/BIRD/2NYL.pdb   data/bio_assembly/BIRD/2NYL.pdb   G
+data/bio_assembly/BIRD/2NYM.pdb   data/bio_assembly/BIRD/2NYM.pdb   G
+data/bio_assembly/BIRD/2NQA.pdb   data/bio_assembly/BIRD/2NQA.pdb   D
+data/bio_assembly/BIRD/2NPP.pdb   data/bio_assembly/BIRD/2NPP.pdb   Y
+data/bio_assembly/BIRD/2QZX.pdb   data/bio_assembly/BIRD/2QZX.pdb   C
+data/bio_assembly/BIRD/2RMP.pdb   data/bio_assembly/BIRD/2RMP.pdb   B
+data/bio_assembly/BIRD/2PSX.pdb   data/bio_assembly/BIRD/2PSX.pdb   B
+data/bio_assembly/BIRD/2PSY.pdb   data/bio_assembly/BIRD/2PSY.pdb   B
+data/bio_assembly/BIRD/4ER2.pdb   data/bio_assembly/BIRD/4ER2.pdb   I
+data/bio_assembly/BIRD/4NMV.pdb   data/bio_assembly/BIRD/4NMV.pdb   C
+data/bio_assembly/BIRD/4EJK.pdb   data/bio_assembly/BIRD/4EJK.pdb   N
+data/bio_assembly/BIRD/4EJD.pdb   data/bio_assembly/BIRD/4EJD.pdb   C
+data/bio_assembly/BIRD/4EXH.pdb   data/bio_assembly/BIRD/4EXH.pdb   J
+data/bio_assembly/BIRD/4G5G.pdb   data/bio_assembly/BIRD/4G5G.pdb   I
+data/bio_assembly/BIRD/4BP9.pdb   data/bio_assembly/BIRD/4BP9.pdb   G
+data/bio_assembly/BIRD/3V4L.pdb   data/bio_assembly/BIRD/3V4L.pdb   B
+data/bio_assembly/BIRD/3V4O.pdb   data/bio_assembly/BIRD/3V4O.pdb   B
+data/bio_assembly/BIRD/3UOA.pdb   data/bio_assembly/BIRD/3UOA.pdb   L
+data/bio_assembly/BIRD/3UO8.pdb   data/bio_assembly/BIRD/3UO8.pdb   L
+data/bio_assembly/BIRD/3BPM.pdb   data/bio_assembly/BIRD/3BPM.pdb   D
+data/bio_assembly/BIRD/5LW1.pdb   data/bio_assembly/BIRD/5LW1.pdb   C
+data/bio_assembly/BIRD/5MS4.pdb   data/bio_assembly/BIRD/5MS4.pdb   E
+data/bio_assembly/BIRD/5K99.pdb   data/bio_assembly/BIRD/5K99.pdb   C
+data/bio_assembly/BIRD/5JPF.pdb   data/bio_assembly/BIRD/5JPF.pdb   M
+data/bio_assembly/BIRD/5N7Q.pdb   data/bio_assembly/BIRD/5N7Q.pdb   I
+data/bio_assembly/BIRD/5I70.pdb   data/bio_assembly/BIRD/5I70.pdb   D
+data/bio_assembly/BIRD/5HVP.pdb   data/bio_assembly/BIRD/5HVP.pdb   C
+data/bio_assembly/BIRD/5FC3.pdb   data/bio_assembly/BIRD/5FC3.pdb   A
+data/bio_assembly/BIRD/5FC2.pdb   data/bio_assembly/BIRD/5FC2.pdb   A
+data/bio_assembly/BIRD/5EPK.pdb   data/bio_assembly/BIRD/5EPK.pdb   B
+data/bio_assembly/BIRD/5EPJ.pdb   data/bio_assembly/BIRD/5EPJ.pdb   B
+data/bio_assembly/BIRD/5EQ0.pdb   data/bio_assembly/BIRD/5EQ0.pdb   B
+data/bio_assembly/BIRD/2XE4.pdb   data/bio_assembly/BIRD/2XE4.pdb   B
+data/bio_assembly/BIRD/2Z2P.pdb   data/bio_assembly/BIRD/2Z2P.pdb   C
+data/bio_assembly/BIRD/3E7A.pdb   data/bio_assembly/BIRD/3E7A.pdb   C
+data/bio_assembly/BIRD/3DW8.pdb   data/bio_assembly/BIRD/3DW8.pdb   G
+data/bio_assembly/BIRD/3EGH.pdb   data/bio_assembly/BIRD/3EGH.pdb   E
+data/bio_assembly/BIRD/3EMY.pdb   data/bio_assembly/BIRD/3EMY.pdb   B
+data/bio_assembly/BIRD/3MGB.pdb   data/bio_assembly/BIRD/3MGB.pdb   C
+data/bio_assembly/BIRD/3MG9.pdb   data/bio_assembly/BIRD/3MG9.pdb   B
+data/bio_assembly/BIRD/3FGA.pdb   data/bio_assembly/BIRD/3FGA.pdb   E
+data/bio_assembly/BIRD/3FNT.pdb   data/bio_assembly/BIRD/3FNT.pdb   I
+data/bio_assembly/BIRD/3FV3.pdb   data/bio_assembly/BIRD/3FV3.pdb   J
+data/bio_assembly/BIRD/2V3H.pdb   data/bio_assembly/BIRD/2V3H.pdb   I
+data/bio_assembly/BIRD/2V3O.pdb   data/bio_assembly/BIRD/2V3O.pdb   I
+data/bio_assembly/BIRD/4YV8.pdb   data/bio_assembly/BIRD/4YV8.pdb   B
+data/bio_assembly/BIRD/3Q4K.pdb   data/bio_assembly/BIRD/3Q4K.pdb   C
+data/bio_assembly/BIRD/3Q4L.pdb   data/bio_assembly/BIRD/3Q4L.pdb   C
+data/bio_assembly/BIRD/4TVG.pdb   data/bio_assembly/BIRD/4TVG.pdb   C
+data/bio_assembly/BIRD/5D13.pdb   data/bio_assembly/BIRD/5D13.pdb   E
+data/bio_assembly/BIRD/1A2C.pdb   data/bio_assembly/BIRD/1A2C.pdb   I
+data/bio_assembly/BIRD/2IAE.pdb   data/bio_assembly/BIRD/2IAE.pdb   M
+data/bio_assembly/BIRD/2IE3.pdb   data/bio_assembly/BIRD/2IE3.pdb   I
+data/bio_assembly/BIRD/2H6T.pdb   data/bio_assembly/BIRD/2H6T.pdb   B
+data/bio_assembly/BIRD/2FO5.pdb   data/bio_assembly/BIRD/2FO5.pdb   E
--- a/data/data_fpocket.csv
+++ b/data/data_fpocket.csv
@@ -0,0 +1,253 @@
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+3FGA;E;PP2AA_HUMAN;;;;
+3FNT;I;Q8IM15_PLAF7;;;;
+3FV3;I, J, K, L, M, N, O, P;CARP1_CANPA;;;;
+2V3H;I;THRB_HUMAN;;;;
+2V3O;I;THRB_HUMAN;;;;
+4YV8;B;CATK_HUMAN;;;;
+3Q4K;C,D;DPO3B_ECOLI;;;;
+3Q4L;C,D;DPO3B_ECOLI;;;;
+4TVG;C;Q90EA1_9HIV1;;;;
+5D13;E, F, G, H;DLG4_RAT;;;;
+1A2C;I;THRB_HUMAN;;;;
+2IAE;M,N;PP2AA_HUMAN;;;;
+2IE3;I;PP2AA_HUMAN;;;;
+2H6T;B;CARP3_CANAL;;;;
+2FO5;E, F, G, H;CYSP2_HORVU;;;;
--- a/data/non_BIRD.csv
+++ b/data/non_BIRD.csv
@@ -0,0 +1,160 @@
+6FMP;C;KEAP1_HUMAN
+6QWN;F, G, H, I, J;PLRX1_ARATH
+4D2D;B;Q5M4H8_STRT2
+6QXP;I, J, K, L, M, N, O, P;LRX2_ARATH
+2OBH;C,D;CETN2_HUMAN
+1YK1;E;ANPRC_HUMAN
+3KD7;G, H, I, J, K;
+1YC5;B;NPD_THEMA
+2H4F;D;NPD_THEMA
+6F0Y;B;ASF1_YEAST
+5OJ5;B;YC48L_THEEB
+5OJR;E, F;YC48L_THEEB
+2QBX;D, P;EPHB2_HUMAN
+5D0J;L, M;GRB7_HUMAN
+3FBR;B;
+3JR3;D;NPD_THEMA
+3SVM;P;MPP8_HUMAN
+4Z5W;P, Q;PSKR1_DAUCA
+5E1D;D, E;NTM1A_HUMAN
+6Q1U;C,D;PLMN_HUMAN
+6WZZ;B;GID4_HUMAN
+1A1R;C,D;POLG_HCVH
+1EJH;E, F, G, H;IF4E_MOUSE
+1BZH;I, J, K, L, M, N, O, P;PTN1_HUMAN
+1AQC;C,D;APBA1_HUMAN
+6TWQ;C,D;ANXA2_HUMAN
+1YTJ;I;POL_SIVM1
+1YTH;I;POL_HV1A2
+1YTG;I;POL_HV1A2
+6CD9;B;GID4_HUMAN
+6C4U;G, H, I, J, K, L;RAD53_YEAST
+5H6Y;B;BPTF_HUMAN
+5I3L;C;DPF3_HUMAN
+6SEO;L;TEAD4_HUMAN
+6SEN;L, M;TEAD4_HUMAN
+2ITK;B;PIN1_HUMAN
+2Q5A;B;PIN1_HUMAN
+3UKW;C;IMA1_MOUSE
+3UKX;C;IMA1_MOUSE
+2VAY;B;CALM1_HUMAN
+5UW3;E, F, G, H;R4P353_9CARY
+5U1Q;L, M, N, P;GRB7_HUMAN
+4ZRT;B;PTN1_HUMAN
+5EEL;L, M, N, P, Q, R;GRB7_HUMAN
+5W4E;A, D;A0A2R2JFW7_9BASI
+4NY3;C,D;PTPA_HUMAN
+4AKT;C;Q52QJ1_PRODI
+5XWR;C,D;RBBP4_HUMAN
+2H4H;B;NPD_THEMA
+3AGY;C, D, F;DNJB1_HUMAN
+3AGZ;C, D, E, F;DNJB1_HUMAN
+3TWS;E, F, G, H;TNKS2_HUMAN
+3TWT;E, F, G, H;TNKS2_HUMAN
+3TWV;E, F, G, H;TNKS2_HUMAN
+4DRW;E, F;S10AA_HUMAN
+1EJ4;B;IF4E_MOUSE
+6TWX;C, D;MAGI1_HUMAN
+5K4F;C, D;GOPC_HUMAN
+1XJ7;B;ANDR_HUMAN
+1WBP;B;SRPK1_HUMAN
+1KA6;B;SH21A_HUMAN
+6CDG;B;GID4_HUMAN
+5N7F;C;MAGI1_HUMAN
+6CD8;C,D;GID4_HUMAN
+5N7D;C;MAGI1_HUMAN
+2IG0;B;TP53B_HUMAN
+2RLY;P;TCRG1_MOUSE
+5D94;B;MLP3B_HUMAN
+5IC3;C,D;GOPC_HUMAN
+3HS8;P;AP2A2_MOUSE
+3HS9;P;AP2B1_RAT
+3EG6;C;WDR5_HUMAN
+3L3Q;B, C;IMA1_MOUSE
+3O71;B;MK01_RAT
+3RZ9;B;IMA1_MOUSE
+3RZ2;C,D;TP4A1_RAT
+3RZX;B;IMA1_MOUSE
+4HH6;Z;D3GUW1_ECO44
+4GQ6;B;MEN1_HUMAN
+3WA4;B;GRB2_HUMAN
+3ZMP;C,D;PTN1_HUMAN
+3UL1;A;IMA1_MOUSE
+5GG4;E, F, G, H;UBP7_HUMAN
+5GJH;B, D;GRAP2_HUMAN
+4QE8;C, D;NR1H4_HUMAN
+4QE6;B;NR1H4_HUMAN
+5E6Q;A;IMA1_MOUSE
+5EOD;B;FA11_HUMAN
+4LP9;I;CARP_CRYPA
+4M91;B;TUSC3_HUMAN
+4M92;B;TUSC3_HUMAN
+5W4F;A, D;IMA1_MOUSE
+4O56;B;PLK1_HUMAN
+4YOS;E;RBL1_HUMAN
+4Z63;P;PSKR1_ARATH
+2YJD;C, D;ESR2_HUMAN
+4X3O;C;SIR2_HUMAN
+4X3P;C;SIR2_HUMAN
+2H9P;B;WDR5_HUMAN
+2H9N;B,D;WDR5_HUMAN
+1LKL;B;LCK_HUMAN
+1LKK;B;LCK_HUMAN
+3IOL;B;GLP1R_HUMAN
+5DNJ;B;PLK1_MOUSE
+6P5L;D;UBP7_HUMAN
+6Y4Q;C, D;MDM2_HUMAN
+1QKB;B;OPPA_SALTY
+1QKA;B;OPPA_SALTY
+1E6I;P;GCN5_YEAST
+6RJP;C,D;B2LA1_HUMAN
+1OHE;B;CC14B_HUMAN
+1Q1S;A,B;LT_SV40
+1G5J;B;B2CL1_HUMAN
+1JEV;B;OPPA_SALTY
+1JEU;B;OPPA_SALTY
+1JET;B;OPPA_SALTY
+1B32;B;OPPA_SALTY
+1B46;B;OPPA_SALTY
+1B9J;B;OPPA_SALTY
+6JXU;B;SUMO1_HUMAN
+6EJ8;B;XYLT1_HUMAN
+6EJ9;B;XYLT1_HUMAN
+1O6P;C, D, E, F;IMB1_HUMAN
+5OK6;C, D;UBP11_HUMAN
+2IV8;P, Q;AP2B1_HUMAN
+2OY2;W,Y;MMP8_HUMAN
+2OXW;X;MMP12_HUMAN
+2O5G;B;CALM_CHICK
+3GLU;B;SIR3_HUMAN
+2Y1N;B, D;CBL_HUMAN
+3FDL;B;B2CL1_HUMAN
+3JZO;P;MDM4_HUMAN
+3PDH;D;NPD_THEMA
+3RC0;P, Q;SETD6_HUMAN
+4FII;B;PAK4_HUMAN
+3ZMQ;C;PTN1_HUMAN
+3ZRJ;X,Y;
+3SRJ;C, D, E, F;Q7KQK5_PLAF7
+5FOS;C;RADA_PYRFU
+5GH9;B;CBP_HUMAN
+5TWH;E;MOB1A_HUMAN
+5TYI;L, M, N, P;GRB7_HUMAN
+5UW5;E, F, G, H;R4P353_9CARY
+5UW7;C, D;R4P353_9CARY
+5K9S;B, C;IMA1_MOUSE
+5AFG;B;MDM2_HUMAN
+4QSY;B;PTN11_HUMAN
+5VLA;Z;PCSK9_HUMAN
+5VTB;B;RBBP4_HUMAN
+4O6W;C;PLK1_HUMAN
+4Y6L;C, D;SIR2_HUMAN
+4Z2V;C, P;HOAVI_HOEPD
+2Z3L;C, D;LFTR_ECOLI
+2Z3N;C, D;LFTR_ECOLI
+4X6S;L, M;GRB7_HUMAN
+4OKF;A;RNAS1_BOVIN
+6HON;B, D;CNOT9_HUMAN
+6HOM;B, D;CNOT9_HUMAN
+6HV2;B;MMP13_HUMAN
+5X7B;L, N;PTN11_HUMAN
--- a/data/non_bird_test.txt
+++ b/data/non_bird_test.txt
@@ -0,0 +1,160 @@
+data/bio_assembly/NO_BIRD/6FMP.pdb   data/bio_assembly/NO_BIRD/6FMP.pdb   C
+data/bio_assembly/NO_BIRD/6QWN.pdb   data/bio_assembly/NO_BIRD/6QWN.pdb   F
+data/bio_assembly/NO_BIRD/4D2D.pdb   data/bio_assembly/NO_BIRD/4D2D.pdb   B
+data/bio_assembly/NO_BIRD/6QXP.pdb   data/bio_assembly/NO_BIRD/6QXP.pdb   I
+data/bio_assembly/NO_BIRD/2OBH.pdb   data/bio_assembly/NO_BIRD/2OBH.pdb   C
+data/bio_assembly/NO_BIRD/1YK1.pdb   data/bio_assembly/NO_BIRD/1YK1.pdb   E
+data/bio_assembly/NO_BIRD/3KD7.pdb   data/bio_assembly/NO_BIRD/3KD7.pdb   G
+data/bio_assembly/NO_BIRD/1YC5.pdb   data/bio_assembly/NO_BIRD/1YC5.pdb   B
+data/bio_assembly/NO_BIRD/2H4F.pdb   data/bio_assembly/NO_BIRD/2H4F.pdb   D
+data/bio_assembly/NO_BIRD/6F0Y.pdb   data/bio_assembly/NO_BIRD/6F0Y.pdb   B
+data/bio_assembly/NO_BIRD/5OJ5.pdb   data/bio_assembly/NO_BIRD/5OJ5.pdb   B
+data/bio_assembly/NO_BIRD/5OJR.pdb   data/bio_assembly/NO_BIRD/5OJR.pdb   E
+data/bio_assembly/NO_BIRD/2QBX.pdb   data/bio_assembly/NO_BIRD/2QBX.pdb   D
+data/bio_assembly/NO_BIRD/5D0J.pdb   data/bio_assembly/NO_BIRD/5D0J.pdb   L
+data/bio_assembly/NO_BIRD/3FBR.pdb   data/bio_assembly/NO_BIRD/3FBR.pdb   B
+data/bio_assembly/NO_BIRD/3JR3.pdb   data/bio_assembly/NO_BIRD/3JR3.pdb   D
+data/bio_assembly/NO_BIRD/3SVM.pdb   data/bio_assembly/NO_BIRD/3SVM.pdb   P
+data/bio_assembly/NO_BIRD/4Z5W.pdb   data/bio_assembly/NO_BIRD/4Z5W.pdb   P
+data/bio_assembly/NO_BIRD/5E1D.pdb   data/bio_assembly/NO_BIRD/5E1D.pdb   D
+data/bio_assembly/NO_BIRD/6Q1U.pdb   data/bio_assembly/NO_BIRD/6Q1U.pdb   C
+data/bio_assembly/NO_BIRD/6WZZ.pdb   data/bio_assembly/NO_BIRD/6WZZ.pdb   B
+data/bio_assembly/NO_BIRD/1A1R.pdb   data/bio_assembly/NO_BIRD/1A1R.pdb   C
+data/bio_assembly/NO_BIRD/1EJH.pdb   data/bio_assembly/NO_BIRD/1EJH.pdb   E
+data/bio_assembly/NO_BIRD/1BZH.pdb   data/bio_assembly/NO_BIRD/1BZH.pdb   I
+data/bio_assembly/NO_BIRD/1AQC.pdb   data/bio_assembly/NO_BIRD/1AQC.pdb   C
+data/bio_assembly/NO_BIRD/6TWQ.pdb   data/bio_assembly/NO_BIRD/6TWQ.pdb   C
+data/bio_assembly/NO_BIRD/1YTJ.pdb   data/bio_assembly/NO_BIRD/1YTJ.pdb   I
+data/bio_assembly/NO_BIRD/1YTH.pdb   data/bio_assembly/NO_BIRD/1YTH.pdb   I
+data/bio_assembly/NO_BIRD/1YTG.pdb   data/bio_assembly/NO_BIRD/1YTG.pdb   I
+data/bio_assembly/NO_BIRD/6CD9.pdb   data/bio_assembly/NO_BIRD/6CD9.pdb   B
+data/bio_assembly/NO_BIRD/6C4U.pdb   data/bio_assembly/NO_BIRD/6C4U.pdb   G
+data/bio_assembly/NO_BIRD/5H6Y.pdb   data/bio_assembly/NO_BIRD/5H6Y.pdb   B
+data/bio_assembly/NO_BIRD/5I3L.pdb   data/bio_assembly/NO_BIRD/5I3L.pdb   C
+data/bio_assembly/NO_BIRD/6SEO.pdb   data/bio_assembly/NO_BIRD/6SEO.pdb   L
+data/bio_assembly/NO_BIRD/6SEN.pdb   data/bio_assembly/NO_BIRD/6SEN.pdb   L
+data/bio_assembly/NO_BIRD/2ITK.pdb   data/bio_assembly/NO_BIRD/2ITK.pdb   B
+data/bio_assembly/NO_BIRD/2Q5A.pdb   data/bio_assembly/NO_BIRD/2Q5A.pdb   B
+data/bio_assembly/NO_BIRD/3UKW.pdb   data/bio_assembly/NO_BIRD/3UKW.pdb   C
+data/bio_assembly/NO_BIRD/3UKX.pdb   data/bio_assembly/NO_BIRD/3UKX.pdb   C
+data/bio_assembly/NO_BIRD/2VAY.pdb   data/bio_assembly/NO_BIRD/2VAY.pdb   B
+data/bio_assembly/NO_BIRD/5UW3.pdb   data/bio_assembly/NO_BIRD/5UW3.pdb   E
+data/bio_assembly/NO_BIRD/5U1Q.pdb   data/bio_assembly/NO_BIRD/5U1Q.pdb   L
+data/bio_assembly/NO_BIRD/4ZRT.pdb   data/bio_assembly/NO_BIRD/4ZRT.pdb   B
+data/bio_assembly/NO_BIRD/5EEL.pdb   data/bio_assembly/NO_BIRD/5EEL.pdb   L
+data/bio_assembly/NO_BIRD/5W4E.pdb   data/bio_assembly/NO_BIRD/5W4E.pdb   A
+data/bio_assembly/NO_BIRD/4NY3.pdb   data/bio_assembly/NO_BIRD/4NY3.pdb   C
+data/bio_assembly/NO_BIRD/4AKT.pdb   data/bio_assembly/NO_BIRD/4AKT.pdb   C
+data/bio_assembly/NO_BIRD/5XWR.pdb   data/bio_assembly/NO_BIRD/5XWR.pdb   C
+data/bio_assembly/NO_BIRD/2H4H.pdb   data/bio_assembly/NO_BIRD/2H4H.pdb   B
+data/bio_assembly/NO_BIRD/3AGY.pdb   data/bio_assembly/NO_BIRD/3AGY.pdb   C
+data/bio_assembly/NO_BIRD/3AGZ.pdb   data/bio_assembly/NO_BIRD/3AGZ.pdb   C
+data/bio_assembly/NO_BIRD/3TWS.pdb   data/bio_assembly/NO_BIRD/3TWS.pdb   E
+data/bio_assembly/NO_BIRD/3TWT.pdb   data/bio_assembly/NO_BIRD/3TWT.pdb   E
+data/bio_assembly/NO_BIRD/3TWV.pdb   data/bio_assembly/NO_BIRD/3TWV.pdb   E
+data/bio_assembly/NO_BIRD/4DRW.pdb   data/bio_assembly/NO_BIRD/4DRW.pdb   E
+data/bio_assembly/NO_BIRD/1EJ4.pdb   data/bio_assembly/NO_BIRD/1EJ4.pdb   B
+data/bio_assembly/NO_BIRD/6TWX.pdb   data/bio_assembly/NO_BIRD/6TWX.pdb   C
+data/bio_assembly/NO_BIRD/5K4F.pdb   data/bio_assembly/NO_BIRD/5K4F.pdb   C
+data/bio_assembly/NO_BIRD/1XJ7.pdb   data/bio_assembly/NO_BIRD/1XJ7.pdb   B
+data/bio_assembly/NO_BIRD/1WBP.pdb   data/bio_assembly/NO_BIRD/1WBP.pdb   B
+data/bio_assembly/NO_BIRD/1KA6.pdb   data/bio_assembly/NO_BIRD/1KA6.pdb   B
+data/bio_assembly/NO_BIRD/6CDG.pdb   data/bio_assembly/NO_BIRD/6CDG.pdb   B
+data/bio_assembly/NO_BIRD/5N7F.pdb   data/bio_assembly/NO_BIRD/5N7F.pdb   C
+data/bio_assembly/NO_BIRD/6CD8.pdb   data/bio_assembly/NO_BIRD/6CD8.pdb   C
+data/bio_assembly/NO_BIRD/5N7D.pdb   data/bio_assembly/NO_BIRD/5N7D.pdb   C
+data/bio_assembly/NO_BIRD/2IG0.pdb   data/bio_assembly/NO_BIRD/2IG0.pdb   B
+data/bio_assembly/NO_BIRD/2RLY.pdb   data/bio_assembly/NO_BIRD/2RLY.pdb   P
+data/bio_assembly/NO_BIRD/5D94.pdb   data/bio_assembly/NO_BIRD/5D94.pdb   B
+data/bio_assembly/NO_BIRD/5IC3.pdb   data/bio_assembly/NO_BIRD/5IC3.pdb   C
+data/bio_assembly/NO_BIRD/3HS8.pdb   data/bio_assembly/NO_BIRD/3HS8.pdb   P
+data/bio_assembly/NO_BIRD/3HS9.pdb   data/bio_assembly/NO_BIRD/3HS9.pdb   P
+data/bio_assembly/NO_BIRD/3EG6.pdb   data/bio_assembly/NO_BIRD/3EG6.pdb   C
+data/bio_assembly/NO_BIRD/3L3Q.pdb   data/bio_assembly/NO_BIRD/3L3Q.pdb   B
+data/bio_assembly/NO_BIRD/3O71.pdb   data/bio_assembly/NO_BIRD/3O71.pdb   B
+data/bio_assembly/NO_BIRD/3RZ9.pdb   data/bio_assembly/NO_BIRD/3RZ9.pdb   B
+data/bio_assembly/NO_BIRD/3RZ2.pdb   data/bio_assembly/NO_BIRD/3RZ2.pdb   C
+data/bio_assembly/NO_BIRD/3RZX.pdb   data/bio_assembly/NO_BIRD/3RZX.pdb   B
+data/bio_assembly/NO_BIRD/4HH6.pdb   data/bio_assembly/NO_BIRD/4HH6.pdb   Z
+data/bio_assembly/NO_BIRD/4GQ6.pdb   data/bio_assembly/NO_BIRD/4GQ6.pdb   B
+data/bio_assembly/NO_BIRD/3WA4.pdb   data/bio_assembly/NO_BIRD/3WA4.pdb   B
+data/bio_assembly/NO_BIRD/3ZMP.pdb   data/bio_assembly/NO_BIRD/3ZMP.pdb   C
+data/bio_assembly/NO_BIRD/3UL1.pdb   data/bio_assembly/NO_BIRD/3UL1.pdb   A
+data/bio_assembly/NO_BIRD/5GG4.pdb   data/bio_assembly/NO_BIRD/5GG4.pdb   E
+data/bio_assembly/NO_BIRD/5GJH.pdb   data/bio_assembly/NO_BIRD/5GJH.pdb   B
+data/bio_assembly/NO_BIRD/4QE8.pdb   data/bio_assembly/NO_BIRD/4QE8.pdb   C
+data/bio_assembly/NO_BIRD/4QE6.pdb   data/bio_assembly/NO_BIRD/4QE6.pdb   B
+data/bio_assembly/NO_BIRD/5E6Q.pdb   data/bio_assembly/NO_BIRD/5E6Q.pdb   A
+data/bio_assembly/NO_BIRD/5EOD.pdb   data/bio_assembly/NO_BIRD/5EOD.pdb   B
+data/bio_assembly/NO_BIRD/4LP9.pdb   data/bio_assembly/NO_BIRD/4LP9.pdb   I
+data/bio_assembly/NO_BIRD/4M91.pdb   data/bio_assembly/NO_BIRD/4M91.pdb   B
+data/bio_assembly/NO_BIRD/4M92.pdb   data/bio_assembly/NO_BIRD/4M92.pdb   B
+data/bio_assembly/NO_BIRD/5W4F.pdb   data/bio_assembly/NO_BIRD/5W4F.pdb   A
+data/bio_assembly/NO_BIRD/4O56.pdb   data/bio_assembly/NO_BIRD/4O56.pdb   B
+data/bio_assembly/NO_BIRD/4YOS.pdb   data/bio_assembly/NO_BIRD/4YOS.pdb   E
+data/bio_assembly/NO_BIRD/4Z63.pdb   data/bio_assembly/NO_BIRD/4Z63.pdb   P
+data/bio_assembly/NO_BIRD/2YJD.pdb   data/bio_assembly/NO_BIRD/2YJD.pdb   C
+data/bio_assembly/NO_BIRD/4X3O.pdb   data/bio_assembly/NO_BIRD/4X3O.pdb   C
+data/bio_assembly/NO_BIRD/4X3P.pdb   data/bio_assembly/NO_BIRD/4X3P.pdb   C
+data/bio_assembly/NO_BIRD/2H9P.pdb   data/bio_assembly/NO_BIRD/2H9P.pdb   B
+data/bio_assembly/NO_BIRD/2H9N.pdb   data/bio_assembly/NO_BIRD/2H9N.pdb   B
+data/bio_assembly/NO_BIRD/1LKL.pdb   data/bio_assembly/NO_BIRD/1LKL.pdb   B
+data/bio_assembly/NO_BIRD/1LKK.pdb   data/bio_assembly/NO_BIRD/1LKK.pdb   B
+data/bio_assembly/NO_BIRD/3IOL.pdb   data/bio_assembly/NO_BIRD/3IOL.pdb   B
+data/bio_assembly/NO_BIRD/5DNJ.pdb   data/bio_assembly/NO_BIRD/5DNJ.pdb   B
+data/bio_assembly/NO_BIRD/6P5L.pdb   data/bio_assembly/NO_BIRD/6P5L.pdb   D
+data/bio_assembly/NO_BIRD/6Y4Q.pdb   data/bio_assembly/NO_BIRD/6Y4Q.pdb   C
+data/bio_assembly/NO_BIRD/1QKB.pdb   data/bio_assembly/NO_BIRD/1QKB.pdb   B
+data/bio_assembly/NO_BIRD/1QKA.pdb   data/bio_assembly/NO_BIRD/1QKA.pdb   B
+data/bio_assembly/NO_BIRD/1E6I.pdb   data/bio_assembly/NO_BIRD/1E6I.pdb   P
+data/bio_assembly/NO_BIRD/6RJP.pdb   data/bio_assembly/NO_BIRD/6RJP.pdb   C
+data/bio_assembly/NO_BIRD/1OHE.pdb   data/bio_assembly/NO_BIRD/1OHE.pdb   B
+data/bio_assembly/NO_BIRD/1Q1S.pdb   data/bio_assembly/NO_BIRD/1Q1S.pdb   A
+data/bio_assembly/NO_BIRD/1G5J.pdb   data/bio_assembly/NO_BIRD/1G5J.pdb   B
+data/bio_assembly/NO_BIRD/1JEV.pdb   data/bio_assembly/NO_BIRD/1JEV.pdb   B
+data/bio_assembly/NO_BIRD/1JEU.pdb   data/bio_assembly/NO_BIRD/1JEU.pdb   B
+data/bio_assembly/NO_BIRD/1JET.pdb   data/bio_assembly/NO_BIRD/1JET.pdb   B
+data/bio_assembly/NO_BIRD/1B32.pdb   data/bio_assembly/NO_BIRD/1B32.pdb   B
+data/bio_assembly/NO_BIRD/1B46.pdb   data/bio_assembly/NO_BIRD/1B46.pdb   B
+data/bio_assembly/NO_BIRD/1B9J.pdb   data/bio_assembly/NO_BIRD/1B9J.pdb   B
+data/bio_assembly/NO_BIRD/6JXU.pdb   data/bio_assembly/NO_BIRD/6JXU.pdb   B
+data/bio_assembly/NO_BIRD/6EJ8.pdb   data/bio_assembly/NO_BIRD/6EJ8.pdb   B
+data/bio_assembly/NO_BIRD/6EJ9.pdb   data/bio_assembly/NO_BIRD/6EJ9.pdb   B
+data/bio_assembly/NO_BIRD/1O6P.pdb   data/bio_assembly/NO_BIRD/1O6P.pdb   C
+data/bio_assembly/NO_BIRD/5OK6.pdb   data/bio_assembly/NO_BIRD/5OK6.pdb   C
+data/bio_assembly/NO_BIRD/2IV8.pdb   data/bio_assembly/NO_BIRD/2IV8.pdb   P
+data/bio_assembly/NO_BIRD/2OY2.pdb   data/bio_assembly/NO_BIRD/2OY2.pdb   W
+data/bio_assembly/NO_BIRD/2OXW.pdb   data/bio_assembly/NO_BIRD/2OXW.pdb   X
+data/bio_assembly/NO_BIRD/2O5G.pdb   data/bio_assembly/NO_BIRD/2O5G.pdb   B
+data/bio_assembly/NO_BIRD/3GLU.pdb   data/bio_assembly/NO_BIRD/3GLU.pdb   B
+data/bio_assembly/NO_BIRD/2Y1N.pdb   data/bio_assembly/NO_BIRD/2Y1N.pdb   B
+data/bio_assembly/NO_BIRD/3FDL.pdb   data/bio_assembly/NO_BIRD/3FDL.pdb   B
+data/bio_assembly/NO_BIRD/3JZO.pdb   data/bio_assembly/NO_BIRD/3JZO.pdb   P
+data/bio_assembly/NO_BIRD/3PDH.pdb   data/bio_assembly/NO_BIRD/3PDH.pdb   D
+data/bio_assembly/NO_BIRD/3RC0.pdb   data/bio_assembly/NO_BIRD/3RC0.pdb   P
+data/bio_assembly/NO_BIRD/4FII.pdb   data/bio_assembly/NO_BIRD/4FII.pdb   B
+data/bio_assembly/NO_BIRD/3ZMQ.pdb   data/bio_assembly/NO_BIRD/3ZMQ.pdb   C
+data/bio_assembly/NO_BIRD/3ZRJ.pdb   data/bio_assembly/NO_BIRD/3ZRJ.pdb   X
+data/bio_assembly/NO_BIRD/3SRJ.pdb   data/bio_assembly/NO_BIRD/3SRJ.pdb   C
+data/bio_assembly/NO_BIRD/5FOS.pdb   data/bio_assembly/NO_BIRD/5FOS.pdb   C
+data/bio_assembly/NO_BIRD/5GH9.pdb   data/bio_assembly/NO_BIRD/5GH9.pdb   B
+data/bio_assembly/NO_BIRD/5TWH.pdb   data/bio_assembly/NO_BIRD/5TWH.pdb   E
+data/bio_assembly/NO_BIRD/5TYI.pdb   data/bio_assembly/NO_BIRD/5TYI.pdb   L
+data/bio_assembly/NO_BIRD/5UW5.pdb   data/bio_assembly/NO_BIRD/5UW5.pdb   E
+data/bio_assembly/NO_BIRD/5UW7.pdb   data/bio_assembly/NO_BIRD/5UW7.pdb   C
+data/bio_assembly/NO_BIRD/5K9S.pdb   data/bio_assembly/NO_BIRD/5K9S.pdb   B
+data/bio_assembly/NO_BIRD/5AFG.pdb   data/bio_assembly/NO_BIRD/5AFG.pdb   B
+data/bio_assembly/NO_BIRD/4QSY.pdb   data/bio_assembly/NO_BIRD/4QSY.pdb   B
+data/bio_assembly/NO_BIRD/5VLA.pdb   data/bio_assembly/NO_BIRD/5VLA.pdb   Z
+data/bio_assembly/NO_BIRD/5VTB.pdb   data/bio_assembly/NO_BIRD/5VTB.pdb   B
+data/bio_assembly/NO_BIRD/4O6W.pdb   data/bio_assembly/NO_BIRD/4O6W.pdb   C
+data/bio_assembly/NO_BIRD/4Y6L.pdb   data/bio_assembly/NO_BIRD/4Y6L.pdb   C
+data/bio_assembly/NO_BIRD/4Z2V.pdb   data/bio_assembly/NO_BIRD/4Z2V.pdb   C
+data/bio_assembly/NO_BIRD/2Z3L.pdb   data/bio_assembly/NO_BIRD/2Z3L.pdb   C
+data/bio_assembly/NO_BIRD/2Z3N.pdb   data/bio_assembly/NO_BIRD/2Z3N.pdb   C
+data/bio_assembly/NO_BIRD/4X6S.pdb   data/bio_assembly/NO_BIRD/4X6S.pdb   L
+data/bio_assembly/NO_BIRD/4OKF.pdb   data/bio_assembly/NO_BIRD/4OKF.pdb   A
+data/bio_assembly/NO_BIRD/6HON.pdb   data/bio_assembly/NO_BIRD/6HON.pdb   B
+data/bio_assembly/NO_BIRD/6HOM.pdb   data/bio_assembly/NO_BIRD/6HOM.pdb   B
+data/bio_assembly/NO_BIRD/6HV2.pdb   data/bio_assembly/NO_BIRD/6HV2.pdb   B
+data/bio_assembly/NO_BIRD/5X7B.pdb   data/bio_assembly/NO_BIRD/5X7B.pdb   L
--- a/data/pdb_manager.py
+++ b/data/pdb_manager.py
@@ -0,0 +1,47 @@
+import os
+import shutil
+import fnmatch
+from os import path
+import pandas as pd
+
+def main():
+	
+    out_path = "bio_assembly/BIRD"
+
+    doss = "bio_assembly/BIRD"
+    write_path = "data/bio_assembly/NO_BIRD/"
+	# rename the original file
+    #result = find_files("*.pdb",doss)
+    my_cols = [str(i) for i in range(45)]
+
+    data = pd.read_csv('non_BIRD.csv',sep=';|,|\t',names= my_cols,engine='python')
+    	
+
+
+    write_txt(data,write_path)
+    '''for files in result:
+    	os.rename(files,out_path+files[len(doss):-1]) '''
+
+    '''result = find_files("*.pdb*","RCSB_test1")
+    for files in result:
+    	os.remove(files)'''
+
+
+def find_files(pattern, search_path):
+	result = []
+# Wlaking top-down from the root
+	for root, dir, files in os.walk(search_path):
+		for filename in files:
+			if fnmatch.fnmatch(filename, pattern):
+				result.append(os.path.join(root, filename))
+	return result
+
+
+def write_txt(data,write_path):
+	file = open('non_bird_test.txt','w+')
+	for i in range(len(data)):
+		file.write(write_path+str(data['0'][i])+'.pdb'+'   '+write_path+str(data['0'][i])+'.pdb'+'   '+ str(data['1'][i])+'\n')
+	file.close()
+
+if __name__ == "__main__":
+    main()
--- a/data/peptide-test.txt
+++ b/data/peptide-test.txt
@@ -0,0 +1,27 @@
+data/peptide_data/3uqp.pdb	data/peptide_data/3uqp.pdb	B
+data/peptide_data/3uri.pdb	data/peptide_data/3uri.pdb	B
+data/peptide_data/4rcp.pdb	data/peptide_data/4rcp.pdb	B
+data/peptide_data/4tpg.pdb	data/peptide_data/4tpg.pdb	E
+data/peptide_data/5jxh.pdb	data/peptide_data/5jxh.pdb	H
+data/peptide_data/4o6w.pdb	data/peptide_data/4o6w.pdb	C
+data/peptide_data/4k1e.pdb	data/peptide_data/4k1e.pdb	B
+data/peptide_data/4dv9.pdb	data/peptide_data/4dv9.pdb	B
+data/peptide_data/4fbx.pdb	data/peptide_data/4fbx.pdb	B
+data/peptide_data/4g35.pdb	data/peptide_data/4g35.pdb	B
+data/peptide_data/5dnj.pdb	data/peptide_data/5dnj.pdb	B
+data/peptide_data/4whh.pdb	data/peptide_data/4whh.pdb	B
+data/peptide_data/4whk.pdb	data/peptide_data/4whk.pdb	B
+data/peptide_data/4whl.pdb	data/peptide_data/4whl.pdb	B
+data/peptide_data/1sfi.pdb	data/peptide_data/1sfi.pdb	I
+data/peptide_data/3rq7.pdb	data/peptide_data/3rq7.pdb	B
+data/peptide_data/3sna.pdb	data/peptide_data/3sna.pdb	H
+data/peptide_data/3snb.pdb	data/peptide_data/3snb.pdb	H
+data/peptide_data/3snc.pdb	data/peptide_data/3snc.pdb	H
+data/peptide_data/3snd.pdb	data/peptide_data/3snd.pdb	C
+data/peptide_data/1okx.pdb	data/peptide_data/1okx.pdb	C
+data/peptide_data/3s70.pdb	data/peptide_data/3s70.pdb	B
+data/peptide_data/3snd.pdb	data/peptide_data/3snd.pdb	D
+data/peptide_data/1okx.pdb	data/peptide_data/1okx.pdb	D
+data/peptide_data/3s70.pdb	data/peptide_data/3s70.pdb	D
+data/peptide_data/1okx1.pdb	data/peptide_data/1okx1.pdb	C
+data/peptide_data/1okx1.pdb	data/peptide_data/1okx1.pdb	C
--- a/data/sample/1QNH.cif
+++ b/data/sample/1QNH.cif
--- a/data/sample/1UYD.cif
+++ b/data/sample/1UYD.cif
--- a/data/sample/1UYD_wrote.cif
+++ b/data/sample/1UYD_wrote.cif
--- a/data/sample/1UYD_wrote.pdb
+++ b/data/sample/1UYD_wrote.pdb
--- a/data/sample/1orc.cif
+++ b/data/sample/1orc.cif
--- a/data/sample/1orc.pdb
+++ b/data/sample/1orc.pdb
@@ -0,0 +1,877 @@
+HEADER    GENE REGULATING PROTEIN                 30-OCT-95   1ORC              
+TITLE     CRO REPRESSOR INSERTION MUTANT K56-[DGEVK]                            
+COMPND    MOL_ID: 1;                                                            
+COMPND   2 MOLECULE: CRO REPRESSOR INSERTION MUTANT K56-[DGEVK];                
+COMPND   3 CHAIN: A;                                                            
+COMPND   4 ENGINEERED: YES;                                                     
+COMPND   5 MUTATION: YES;                                                       
+COMPND   6 OTHER_DETAILS: RESULTS IN A 71-RESIDUE STABLE "MONOMER"              
+COMPND   7 MUTANT                                                               
+SOURCE    MOL_ID: 1;                                                            
+SOURCE   2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE LAMBDA;                    
+SOURCE   3 ORGANISM_TAXID: 10710;                                               
+SOURCE   4 GENE: CRO MUTANT K56-[DGEVK];                                        
+SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
+SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
+SOURCE   7 EXPRESSION_SYSTEM_GENE: CRO MUTANT K56-[DGEVK]                       
+KEYWDS    GENE REGULATING PROTEIN                                               
+EXPDTA    X-RAY DIFFRACTION                                                     
+AUTHOR    R.A.ALBRIGHT,M.C.MOSSING,B.W.MATTHEWS                                 
+REVDAT   2   24-FEB-09 1ORC    1       VERSN                                    
+REVDAT   1   23-DEC-96 1ORC    0                                                
+JRNL        AUTH   R.A.ALBRIGHT,M.C.MOSSING,B.W.MATTHEWS                        
+JRNL        TITL   HIGH-RESOLUTION STRUCTURE OF AN ENGINEERED CRO               
+JRNL        TITL 2 MONOMER SHOWS CHANGES IN CONFORMATION RELATIVE TO            
+JRNL        TITL 3 THE NATIVE DIMER.                                            
+JRNL        REF    BIOCHEMISTRY                  V.  35   735 1996              
+JRNL        REFN                   ISSN 0006-2960                               
+JRNL        PMID   8547253                                                      
+JRNL        DOI    10.1021/BI951958N                                            
+REMARK   1                                                                      
+REMARK   1 REFERENCE 1                                                          
+REMARK   1  AUTH   M.C.MOSSING,R.T.SAUER                                        
+REMARK   1  TITL   STABLE, MONOMERIC VARIANTS OF LAMBDA CRO OBTAINED            
+REMARK   1  TITL 2 BY INSERTION OF A DESIGNED BETA-HAIRPIN SEQUENCE             
+REMARK   1  REF    SCIENCE                       V. 250  1712 1990              
+REMARK   1  REFN                   ISSN 0036-8075                               
+REMARK   2                                                                      
+REMARK   2 RESOLUTION.    1.54 ANGSTROMS.                                       
+REMARK   3                                                                      
+REMARK   3 REFINEMENT.                                                          
+REMARK   3   PROGRAM     : TNT                                                  
+REMARK   3   AUTHORS     : TRONRUD,TEN EYCK,MATTHEWS                            
+REMARK   3                                                                      
+REMARK   3  DATA USED IN REFINEMENT.                                            
+REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.54                           
+REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
+REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
+REMARK   3   COMPLETENESS FOR RANGE        (%) : NULL                           
+REMARK   3   NUMBER OF REFLECTIONS             : 9834                           
+REMARK   3                                                                      
+REMARK   3  USING DATA ABOVE SIGMA CUTOFF.                                      
+REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
+REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
+REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
+REMARK   3   R VALUE            (WORKING SET) : 0.178                           
+REMARK   3   FREE R VALUE                     : NULL                            
+REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
+REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
+REMARK   3                                                                      
+REMARK   3  USING ALL DATA, NO SIGMA CUTOFF.                                    
+REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : NULL                   
+REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.1780                 
+REMARK   3   FREE R VALUE                  (NO CUTOFF) : NULL                   
+REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL                   
+REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : NULL                   
+REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 9834                   
+REMARK   3                                                                      
+REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
+REMARK   3   PROTEIN ATOMS            : 500                                     
+REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
+REMARK   3   HETEROGEN ATOMS          : 0                                       
+REMARK   3   SOLVENT ATOMS            : 59                                      
+REMARK   3                                                                      
+REMARK   3  WILSON B VALUE (FROM FCALC, A**2) : NULL                            
+REMARK   3                                                                      
+REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.    RMS    WEIGHT  COUNT           
+REMARK   3   BOND LENGTHS                 (A) : 0.015 ; NULL  ; NULL            
+REMARK   3   BOND ANGLES            (DEGREES) : 2.300 ; NULL  ; NULL            
+REMARK   3   TORSION ANGLES         (DEGREES) : NULL  ; NULL  ; NULL            
+REMARK   3   PSEUDOROTATION ANGLES  (DEGREES) : NULL  ; NULL  ; NULL            
+REMARK   3   TRIGONAL CARBON PLANES       (A) : NULL  ; NULL  ; NULL            
+REMARK   3   GENERAL PLANES               (A) : NULL  ; NULL  ; NULL            
+REMARK   3   ISOTROPIC THERMAL FACTORS (A**2) : NULL  ; NULL  ; NULL            
+REMARK   3   NON-BONDED CONTACTS          (A) : NULL  ; NULL  ; NULL            
+REMARK   3                                                                      
+REMARK   3  INCORRECT CHIRAL-CENTERS (COUNT) : NULL                             
+REMARK   3                                                                      
+REMARK   3  BULK SOLVENT MODELING.                                              
+REMARK   3   METHOD USED : NULL                                                 
+REMARK   3   KSOL        : NULL                                                 
+REMARK   3   BSOL        : NULL                                                 
+REMARK   3                                                                      
+REMARK   3  RESTRAINT LIBRARIES.                                                
+REMARK   3   STEREOCHEMISTRY : NULL                                             
+REMARK   3   ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL                         
+REMARK   3                                                                      
+REMARK   3  OTHER REFINEMENT REMARKS:  BOTH TERMINI OF CRO K56-[DGEVK]ARE       
+REMARK   3  DISORDERED. RESIDUES 1, 2, 62, 63, 64, 65, AND 66 HAVE NO           
+REMARK   3  INTERPRETABLE DENSITY AND ARE NOT INCLUDED IN THE MODEL.            
+REMARK   3  RESIDUES 3 AND 61 EXTEN AWAY FROM THE GLOBULAR PORTION OF THE       
+REMARK   3  MOLECULE AND ARE MOST PROBABLY IN MULTIPLE CONFORMATIONS. THE       
+REMARK   3  GLOBULAR PORTION OF THE MOLECULE (RESIDUES 4 - 59) IS               
+REMARK   3  EXCEPTIONALLY WELL-DEFINED IN THE DENSITY.                          
+REMARK   4                                                                      
+REMARK   4 1ORC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
+REMARK 100                                                                      
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
+REMARK 200                                                                      
+REMARK 200 EXPERIMENTAL DETAILS                                                 
+REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
+REMARK 200  DATE OF DATA COLLECTION        : 26-SEP-93                          
+REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
+REMARK 200  PH                             : NULL                               
+REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
+REMARK 200                                                                      
+REMARK 200  SYNCHROTRON              (Y/N) : N                                  
+REMARK 200  RADIATION SOURCE               : NULL                               
+REMARK 200  BEAMLINE                       : NULL                               
+REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
+REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
+REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
+REMARK 200  MONOCHROMATOR                  : NULL                               
+REMARK 200  OPTICS                         : NULL                               
+REMARK 200                                                                      
+REMARK 200  DETECTOR TYPE                  : AREA DETECTOR                      
+REMARK 200  DETECTOR MANUFACTURER          : XUONG-HAMLIN MULTIWIRE             
+REMARK 200  INTENSITY-INTEGRATION SOFTWARE : SDMS                               
+REMARK 200  DATA SCALING SOFTWARE          : NULL                               
+REMARK 200                                                                      
+REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9834                               
+REMARK 200  RESOLUTION RANGE HIGH      (A) : NULL                               
+REMARK 200  RESOLUTION RANGE LOW       (A) : NULL                               
+REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
+REMARK 200                                                                      
+REMARK 200 OVERALL.                                                             
+REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.8                               
+REMARK 200  DATA REDUNDANCY                : 4.600                              
+REMARK 200  R MERGE                    (I) : 0.02900                            
+REMARK 200  R SYM                      (I) : NULL                               
+REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
+REMARK 200                                                                      
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
+REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
+REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
+REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
+REMARK 200  R SYM FOR SHELL            (I) : NULL                               
+REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
+REMARK 200                                                                      
+REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
+REMARK 200 SOFTWARE USED: NULL                                                  
+REMARK 200 STARTING MODEL: NULL                                                 
+REMARK 200                                                                      
+REMARK 200 REMARK: NULL                                                         
+REMARK 280                                                                      
+REMARK 280 CRYSTAL                                                              
+REMARK 280 SOLVENT CONTENT, VS   (%): 40.87                                     
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.08                     
+REMARK 280                                                                      
+REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
+REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
+REMARK 290                                                                      
+REMARK 290      SYMOP   SYMMETRY                                                
+REMARK 290     NNNMMM   OPERATOR                                                
+REMARK 290       1555   X,Y,Z                                                   
+REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
+REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
+REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
+REMARK 290                                                                      
+REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
+REMARK 290           MMM -> TRANSLATION VECTOR                                  
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
+REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
+REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
+REMARK 290 RELATED MOLECULES.                                                   
+REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       17.38500            
+REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       24.15500            
+REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       19.58500            
+REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       24.15500            
+REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       17.38500            
+REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       19.58500            
+REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
+REMARK 290                                                                      
+REMARK 290 REMARK: NULL                                                         
+REMARK 300                                                                      
+REMARK 300 BIOMOLECULE: 1                                                       
+REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
+REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
+REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
+REMARK 300 BURIED SURFACE AREA.                                                 
+REMARK 350                                                                      
+REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
+REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
+REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
+REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
+REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 1                                                       
+REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 465                                                                      
+REMARK 465 MISSING RESIDUES                                                     
+REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
+REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
+REMARK 465                                                                      
+REMARK 465   M RES C SSSEQI                                                     
+REMARK 465     MET A     1                                                      
+REMARK 465     GLU A     2                                                      
+REMARK 465     LYS A    62                                                      
+REMARK 465     LYS A    63                                                      
+REMARK 465     THR A    64                                                      
+REMARK 465     THR A    65                                                      
+REMARK 465     ALA A    66                                                      
+REMARK 470                                                                      
+REMARK 470 MISSING ATOM                                                         
+REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;            
+REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
+REMARK 470 I=INSERTION CODE):                                                   
+REMARK 470   M RES CSSEQI  ATOMS                                                
+REMARK 470     LYS A  21    CG   CD   CE   NZ                                   
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
+REMARK 500                                                                      
+REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
+REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
+REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
+REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
+REMARK 500    GLU A  54   CD    GLU A  54   OE2     0.069                       
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
+REMARK 500                                                                      
+REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
+REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
+REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
+REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
+REMARK 500    ASP A   9   CB  -  CG  -  OD2 ANGL. DEV. =  -5.6 DEGREES          
+REMARK 500    ASP A  47   CB  -  CG  -  OD1 ANGL. DEV. =   6.5 DEGREES          
+REMARK 500    ASP A  47   CB  -  CG  -  OD2 ANGL. DEV. =  -5.5 DEGREES          
+REMARK 500    ASP A  56A  CB  -  CG  -  OD2 ANGL. DEV. =  -6.3 DEGREES          
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 525                                                                      
+REMARK 525 SOLVENT                                                              
+REMARK 525                                                                      
+REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
+REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
+REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
+REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
+REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
+REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
+REMARK 525 NUMBER; I=INSERTION CODE):                                           
+REMARK 525                                                                      
+REMARK 525  M RES CSSEQI                                                        
+REMARK 525    HOH A 148        DISTANCE =  5.42 ANGSTROMS                       
+DBREF  1ORC A    1    66  UNP    P03040   RCRO_LAMBD       1     66             
+SEQADV 1ORC GLU A   54  UNP  P03040              INSERTION                      
+SEQADV 1ORC VAL A   55  UNP  P03040              INSERTION                      
+SEQADV 1ORC LYS A   56  UNP  P03040              INSERTION                      
+SEQADV 1ORC ASP A   56A UNP  P03040              INSERTION                      
+SEQADV 1ORC GLY A   56B UNP  P03040              INSERTION                      
+SEQRES   1 A   71  MET GLU GLN ARG ILE THR LEU LYS ASP TYR ALA MET ARG          
+SEQRES   2 A   71  PHE GLY GLN THR LYS THR ALA LYS ASP LEU GLY VAL TYR          
+SEQRES   3 A   71  GLN SER ALA ILE ASN LYS ALA ILE HIS ALA GLY ARG LYS          
+SEQRES   4 A   71  ILE PHE LEU THR ILE ASN ALA ASP GLY SER VAL TYR ALA          
+SEQRES   5 A   71  GLU GLU VAL LYS ASP GLY GLU VAL LYS PRO PHE PRO SER          
+SEQRES   6 A   71  ASN LYS LYS THR THR ALA                                      
+FORMUL   2  HOH   *57(H2 O)                                                     
+HELIX    1   1 LEU A    7  PHE A   14  1                                   8    
+HELIX    2   2 GLN A   16  LEU A   23  1                                   8    
+HELIX    3   3 GLN A   27  HIS A   35  1                                   9    
+SHEET    1   A 3 LYS A  39  ILE A  44  0                                        
+SHEET    2   A 3 VAL A  50  LYS A  56 -1  N  VAL A  55   O  LYS A  39           
+SHEET    3   A 3 GLU A  56C PRO A  57 -1  N  LYS A  56E  O  GLU A  54           
+CISPEP   1 PHE A   58    PRO A   59          0        -0.65                     
+CRYST1   34.770   39.170   48.310  90.00  90.00  90.00 P 21 21 21    4          
+ORIGX1      1.000000  0.000000  0.000000        0.00000                         
+ORIGX2      0.000000  1.000000  0.000000        0.00000                         
+ORIGX3      0.000000  0.000000  1.000000        0.00000                         
+SCALE1      0.028760  0.000000  0.000000        0.00000                         
+SCALE2      0.000000  0.025530  0.000000        0.00000                         
+SCALE3      0.000000  0.000000  0.020700        0.00000                         
+ATOM      1  N   GLN A   3      12.772  36.309   7.065  1.00100.00           N  
+ATOM      2  CA  GLN A   3      12.632  37.265   8.163  1.00 48.14           C  
+ATOM      3  C   GLN A   3      13.732  37.165   9.263  1.00 52.27           C  
+ATOM      4  O   GLN A   3      14.053  36.101   9.788  1.00 44.13           O  
+ATOM      5  CB  GLN A   3      11.223  37.222   8.746  1.00 74.94           C  
+ATOM      6  CG  GLN A   3      10.520  38.577   8.616  1.00100.00           C  
+ATOM      7  CD  GLN A   3      10.533  39.326   9.931  1.00100.00           C  
+ATOM      8  OE1 GLN A   3       9.824  38.926  10.900  1.00100.00           O  
+ATOM      9  NE2 GLN A   3      11.382  40.376   9.990  1.00 83.72           N  
+ATOM     10  N   ARG A   4      14.321  38.294   9.634  1.00 25.53           N  
+ATOM     11  CA  ARG A   4      15.360  38.275  10.642  1.00 18.68           C  
+ATOM     12  C   ARG A   4      14.763  38.034  12.028  1.00 21.79           C  
+ATOM     13  O   ARG A   4      13.620  38.418  12.306  1.00 21.16           O  
+ATOM     14  CB  ARG A   4      16.095  39.616  10.699  1.00 18.77           C  
+ATOM     15  CG  ARG A   4      16.778  40.003   9.403  1.00 24.51           C  
+ATOM     16  CD  ARG A   4      17.273  41.464   9.421  1.00 32.20           C  
+ATOM     17  NE  ARG A   4      18.202  41.755   8.324  1.00 36.56           N  
+ATOM     18  CZ  ARG A   4      17.806  41.955   7.070  1.00 84.82           C  
+ATOM     19  NH1 ARG A   4      16.515  41.892   6.756  1.00 46.36           N  
+ATOM     20  NH2 ARG A   4      18.690  42.219   6.117  1.00 31.29           N  
+ATOM     21  N   ILE A   5      15.549  37.392  12.890  1.00 17.55           N  
+ATOM     22  CA  ILE A   5      15.183  37.125  14.284  1.00 14.87           C  
+ATOM     23  C   ILE A   5      16.203  37.872  15.172  1.00 16.47           C  
+ATOM     24  O   ILE A   5      17.401  37.815  14.843  1.00 17.02           O  
+ATOM     25  CB  ILE A   5      15.285  35.595  14.525  1.00 15.08           C  
+ATOM     26  CG1 ILE A   5      14.275  34.892  13.658  1.00 40.26           C  
+ATOM     27  CG2 ILE A   5      15.049  35.246  15.983  1.00 14.47           C  
+ATOM     28  CD1 ILE A   5      14.495  33.386  13.673  1.00 45.11           C  
+ATOM     29  N   THR A   6      15.800  38.526  16.285  1.00 13.28           N  
+ATOM     30  CA  THR A   6      16.814  39.214  17.093  1.00 11.96           C  
+ATOM     31  C   THR A   6      17.671  38.212  17.779  1.00 14.04           C  
+ATOM     32  O   THR A   6      17.266  37.055  17.907  1.00 14.20           O  
+ATOM     33  CB  THR A   6      16.173  40.127  18.156  1.00 14.58           C  
+ATOM     34  OG1 THR A   6      15.450  39.272  19.028  1.00 17.32           O  
+ATOM     35  CG2 THR A   6      15.146  41.042  17.451  1.00 14.30           C  
+ATOM     36  N   LEU A   7      18.849  38.618  18.202  1.00 13.73           N  
+ATOM     37  CA  LEU A   7      19.728  37.670  18.894  1.00 13.16           C  
+ATOM     38  C   LEU A   7      19.041  37.135  20.139  1.00 15.87           C  
+ATOM     39  O   LEU A   7      19.090  35.912  20.454  1.00 12.79           O  
+ATOM     40  CB  LEU A   7      21.048  38.383  19.263  1.00 12.68           C  
+ATOM     41  CG  LEU A   7      21.982  37.558  20.140  1.00 17.98           C  
+ATOM     42  CD1 LEU A   7      22.427  36.311  19.389  1.00 20.47           C  
+ATOM     43  CD2 LEU A   7      23.218  38.409  20.407  1.00 18.75           C  
+ATOM     44  N   LYS A   8      18.371  38.033  20.873  1.00 14.10           N  
+ATOM     45  CA  LYS A   8      17.689  37.619  22.103  1.00 14.00           C  
+ATOM     46  C   LYS A   8      16.593  36.611  21.795  1.00 19.65           C  
+ATOM     47  O   LYS A   8      16.429  35.627  22.507  1.00 19.85           O  
+ATOM     48  CB  LYS A   8      17.076  38.822  22.826  1.00 15.93           C  
+ATOM     49  CG  LYS A   8      16.367  38.544  24.133  1.00 20.77           C  
+ATOM     50  CD  LYS A   8      15.511  39.771  24.498  1.00 38.02           C  
+ATOM     51  CE  LYS A   8      15.092  39.901  25.953  1.00 83.24           C  
+ATOM     52  NZ  LYS A   8      14.141  41.009  26.161  1.00 99.56           N  
+ATOM     53  N   ASP A   9      15.797  36.854  20.746  1.00 12.13           N  
+ATOM     54  CA  ASP A   9      14.716  35.901  20.441  1.00 12.04           C  
+ATOM     55  C   ASP A   9      15.261  34.577  19.956  1.00 16.77           C  
+ATOM     56  O   ASP A   9      14.676  33.565  20.239  1.00 17.35           O  
+ATOM     57  CB  ASP A   9      13.754  36.452  19.381  1.00 16.98           C  
+ATOM     58  CG  ASP A   9      12.817  37.489  19.951  1.00 30.47           C  
+ATOM     59  OD1 ASP A   9      12.548  37.571  21.130  1.00 29.85           O  
+ATOM     60  OD2 ASP A   9      12.329  38.272  19.045  1.00 30.89           O  
+ATOM     61  N   TYR A  10      16.369  34.570  19.227  1.00 13.45           N  
+ATOM     62  CA  TYR A  10      16.968  33.316  18.763  1.00 12.08           C  
+ATOM     63  C   TYR A  10      17.425  32.470  19.933  1.00 13.52           C  
+ATOM     64  O   TYR A  10      17.190  31.235  19.970  1.00 14.35           O  
+ATOM     65  CB  TYR A  10      18.152  33.638  17.846  1.00 14.33           C  
+ATOM     66  CG  TYR A  10      18.675  32.467  17.052  1.00 13.99           C  
+ATOM     67  CD1 TYR A  10      19.677  31.649  17.566  1.00 14.46           C  
+ATOM     68  CD2 TYR A  10      18.162  32.193  15.781  1.00 15.06           C  
+ATOM     69  CE1 TYR A  10      20.159  30.568  16.820  1.00 14.84           C  
+ATOM     70  CE2 TYR A  10      18.645  31.118  15.037  1.00 17.89           C  
+ATOM     71  CZ  TYR A  10      19.654  30.307  15.551  1.00 13.52           C  
+ATOM     72  OH  TYR A  10      20.113  29.235  14.810  1.00 18.91           O  
+ATOM     73  N   ALA A  11      18.053  33.115  20.912  1.00 14.43           N  
+ATOM     74  CA  ALA A  11      18.530  32.389  22.104  1.00 17.07           C  
+ATOM     75  C   ALA A  11      17.358  31.828  22.884  1.00 17.90           C  
+ATOM     76  O   ALA A  11      17.431  30.725  23.401  1.00 17.23           O  
+ATOM     77  CB  ALA A  11      19.353  33.293  23.015  1.00 13.38           C  
+ATOM     78  N   MET A  12      16.267  32.569  22.941  1.00 13.72           N  
+ATOM     79  CA  MET A  12      15.110  32.087  23.658  1.00 13.95           C  
+ATOM     80  C   MET A  12      14.489  30.885  22.958  1.00 16.33           C  
+ATOM     81  O   MET A  12      13.821  30.024  23.529  1.00 15.90           O  
+ATOM     82  CB  MET A  12      14.085  33.240  23.737  1.00 16.34           C  
+ATOM     83  CG  MET A  12      14.166  34.057  24.981  1.00 55.28           C  
+ATOM     84  SD  MET A  12      13.007  35.441  24.890  1.00100.00           S  
+ATOM     85  CE  MET A  12      13.748  36.594  26.079  1.00 98.88           C  
+ATOM     86  N   ARG A  13      14.591  30.843  21.623  1.00 14.91           N  
+ATOM     87  CA  ARG A  13      14.011  29.725  20.874  1.00 13.59           C  
+ATOM     88  C   ARG A  13      14.894  28.499  20.818  1.00 14.85           C  
+ATOM     89  O   ARG A  13      14.377  27.403  20.833  1.00 16.17           O  
+ATOM     90  CB  ARG A  13      13.631  30.085  19.422  1.00 13.23           C  
+ATOM     91  CG  ARG A  13      12.343  30.937  19.399  1.00 25.46           C  
+ATOM     92  CD  ARG A  13      12.232  31.960  18.236  1.00 26.76           C  
+ATOM     93  NE  ARG A  13      10.993  32.722  18.331  1.00 32.94           N  
+ATOM     94  CZ  ARG A  13      10.675  33.572  19.327  1.00 49.00           C  
+ATOM     95  NH1 ARG A  13      11.504  33.835  20.326  1.00 49.46           N  
+ATOM     96  NH2 ARG A  13       9.491  34.194  19.329  1.00 62.76           N  
+ATOM     97  N   PHE A  14      16.201  28.679  20.678  1.00 11.35           N  
+ATOM     98  CA  PHE A  14      17.091  27.571  20.478  1.00 12.06           C  
+ATOM     99  C   PHE A  14      18.062  27.296  21.591  1.00 16.73           C  
+ATOM    100  O   PHE A  14      18.752  26.272  21.544  1.00 17.92           O  
+ATOM    101  CB  PHE A  14      17.937  27.839  19.221  1.00 12.10           C  
+ATOM    102  CG  PHE A  14      17.051  27.815  18.032  1.00 21.70           C  
+ATOM    103  CD1 PHE A  14      16.447  26.617  17.644  1.00 20.65           C  
+ATOM    104  CD2 PHE A  14      16.771  28.999  17.344  1.00 23.31           C  
+ATOM    105  CE1 PHE A  14      15.616  26.604  16.530  1.00 30.57           C  
+ATOM    106  CE2 PHE A  14      15.924  29.013  16.241  1.00 24.51           C  
+ATOM    107  CZ  PHE A  14      15.349  27.803  15.854  1.00 29.75           C  
+ATOM    108  N   GLY A  15      18.187  28.213  22.551  1.00 12.81           N  
+ATOM    109  CA  GLY A  15      19.126  28.023  23.641  1.00 16.07           C  
+ATOM    110  C   GLY A  15      20.448  28.715  23.368  1.00 15.58           C  
+ATOM    111  O   GLY A  15      20.833  28.977  22.216  1.00 15.80           O  
+ATOM    112  N   GLN A  16      21.160  29.060  24.429  1.00 19.00           N  
+ATOM    113  CA  GLN A  16      22.448  29.783  24.302  1.00 23.07           C  
+ATOM    114  C   GLN A  16      23.545  28.961  23.693  1.00 19.82           C  
+ATOM    115  O   GLN A  16      24.387  29.465  22.952  1.00 22.09           O  
+ATOM    116  CB  GLN A  16      22.898  30.455  25.608  1.00 31.37           C  
+ATOM    117  CG  GLN A  16      21.973  31.648  25.860  1.00 44.42           C  
+ATOM    118  CD  GLN A  16      22.477  32.563  26.928  1.00 89.98           C  
+ATOM    119  OE1 GLN A  16      21.674  33.132  27.677  1.00100.00           O  
+ATOM    120  NE2 GLN A  16      23.797  32.701  27.003  1.00 83.25           N  
+ATOM    121  N   THR A  17      23.503  27.676  23.943  1.00 14.81           N  
+ATOM    122  CA  THR A  17      24.522  26.836  23.410  1.00 14.49           C  
+ATOM    123  C   THR A  17      24.469  26.755  21.886  1.00 18.16           C  
+ATOM    124  O   THR A  17      25.485  26.941  21.176  1.00 18.87           O  
+ATOM    125  CB  THR A  17      24.387  25.482  24.095  1.00 29.61           C  
+ATOM    126  OG1 THR A  17      24.840  25.669  25.428  1.00 37.58           O  
+ATOM    127  CG2 THR A  17      25.221  24.420  23.405  1.00 37.41           C  
+ATOM    128  N   LYS A  18      23.271  26.451  21.353  1.00 15.02           N  
+ATOM    129  CA  LYS A  18      23.171  26.378  19.902  1.00 14.97           C  
+ATOM    130  C   LYS A  18      23.473  27.761  19.265  1.00 19.02           C  
+ATOM    131  O   LYS A  18      24.128  27.857  18.233  1.00 17.30           O  
+ATOM    132  CB  LYS A  18      21.799  25.902  19.488  1.00 15.62           C  
+ATOM    133  CG  LYS A  18      21.565  26.030  17.979  1.00 17.87           C  
+ATOM    134  CD  LYS A  18      20.302  25.331  17.522  1.00 20.77           C  
+ATOM    135  CE  LYS A  18      19.938  25.641  16.061  1.00 21.05           C  
+ATOM    136  NZ  LYS A  18      21.070  25.348  15.174  1.00 23.25           N  
+ATOM    137  N   THR A  19      22.998  28.826  19.929  1.00 13.94           N  
+ATOM    138  CA  THR A  19      23.232  30.176  19.408  1.00 15.11           C  
+ATOM    139  C   THR A  19      24.728  30.452  19.247  1.00 17.10           C  
+ATOM    140  O   THR A  19      25.195  30.883  18.197  1.00 16.28           O  
+ATOM    141  CB  THR A  19      22.562  31.204  20.345  1.00 14.30           C  
+ATOM    142  OG1 THR A  19      21.163  30.972  20.435  1.00 16.12           O  
+ATOM    143  CG2 THR A  19      22.748  32.585  19.777  1.00 18.66           C  
+ATOM    144  N   ALA A  20      25.504  30.162  20.312  1.00 15.42           N  
+ATOM    145  CA  ALA A  20      26.961  30.386  20.308  1.00 16.54           C  
+ATOM    146  C   ALA A  20      27.601  29.564  19.216  1.00 18.55           C  
+ATOM    147  O   ALA A  20      28.435  30.047  18.448  1.00 16.40           O  
+ATOM    148  CB  ALA A  20      27.581  30.040  21.665  1.00 18.19           C  
+ATOM    149  N   LYS A  21      27.178  28.327  19.124  1.00 15.87           N  
+ATOM    150  CA  LYS A  21      27.755  27.471  18.068  1.00 14.12           C  
+ATOM    151  C   LYS A  21      27.417  27.978  16.665  1.00 23.53           C  
+ATOM    152  O   LYS A  21      28.261  27.983  15.775  1.00 22.00           O  
+ATOM    153  CB  LYS A  21      27.380  25.988  18.165  1.00 19.74           C  
+ATOM    154  N   ASP A  22      26.163  28.359  16.428  1.00 13.98           N  
+ATOM    155  CA  ASP A  22      25.792  28.797  15.096  1.00 13.60           C  
+ATOM    156  C   ASP A  22      26.555  30.021  14.674  1.00 17.42           C  
+ATOM    157  O   ASP A  22      26.763  30.257  13.483  1.00 18.55           O  
+ATOM    158  CB  ASP A  22      24.285  29.133  15.132  1.00 17.16           C  
+ATOM    159  CG  ASP A  22      23.463  27.892  15.121  1.00 21.24           C  
+ATOM    160  OD1 ASP A  22      23.956  26.806  14.917  1.00 21.84           O  
+ATOM    161  OD2 ASP A  22      22.212  28.101  15.342  1.00 21.83           O  
+ATOM    162  N   LEU A  23      26.917  30.836  15.671  1.00 16.70           N  
+ATOM    163  CA  LEU A  23      27.573  32.091  15.415  1.00 17.48           C  
+ATOM    164  C   LEU A  23      29.059  31.985  15.508  1.00 21.83           C  
+ATOM    165  O   LEU A  23      29.783  32.927  15.155  1.00 32.31           O  
+ATOM    166  CB  LEU A  23      27.082  33.234  16.362  1.00 17.26           C  
+ATOM    167  CG  LEU A  23      25.591  33.560  16.187  1.00 21.17           C  
+ATOM    168  CD1 LEU A  23      25.236  34.773  17.030  1.00 23.34           C  
+ATOM    169  CD2 LEU A  23      25.395  33.916  14.721  1.00 27.21           C  
+ATOM    170  N   GLY A  24      29.528  30.890  16.014  1.00 19.23           N  
+ATOM    171  CA  GLY A  24      30.950  30.717  16.194  1.00 19.43           C  
+ATOM    172  C   GLY A  24      31.518  31.656  17.260  1.00 25.53           C  
+ATOM    173  O   GLY A  24      32.607  32.153  17.082  1.00 29.65           O  
+ATOM    174  N   VAL A  25      30.822  31.922  18.393  1.00 18.56           N  
+ATOM    175  CA  VAL A  25      31.348  32.806  19.455  1.00 18.47           C  
+ATOM    176  C   VAL A  25      31.227  31.997  20.731  1.00 29.23           C  
+ATOM    177  O   VAL A  25      30.609  30.971  20.707  1.00 35.08           O  
+ATOM    178  CB  VAL A  25      30.567  34.121  19.584  1.00 20.81           C  
+ATOM    179  CG1 VAL A  25      30.841  34.963  18.347  1.00 28.96           C  
+ATOM    180  CG2 VAL A  25      29.091  33.779  19.602  1.00 30.28           C  
+ATOM    181  N   TYR A  26      31.767  32.399  21.827  1.00 16.42           N  
+ATOM    182  CA  TYR A  26      31.548  31.539  22.976  1.00 16.61           C  
+ATOM    183  C   TYR A  26      30.335  32.063  23.742  1.00 26.02           C  
+ATOM    184  O   TYR A  26      29.975  33.190  23.562  1.00 20.21           O  
+ATOM    185  CB  TYR A  26      32.816  31.460  23.844  1.00 15.69           C  
+ATOM    186  CG  TYR A  26      33.397  32.834  24.133  1.00 15.36           C  
+ATOM    187  CD1 TYR A  26      33.008  33.568  25.261  1.00 19.73           C  
+ATOM    188  CD2 TYR A  26      34.370  33.356  23.286  1.00 20.92           C  
+ATOM    189  CE1 TYR A  26      33.566  34.821  25.529  1.00 22.18           C  
+ATOM    190  CE2 TYR A  26      34.915  34.612  23.529  1.00 20.77           C  
+ATOM    191  CZ  TYR A  26      34.528  35.334  24.653  1.00 23.19           C  
+ATOM    192  OH  TYR A  26      35.125  36.565  24.868  1.00 37.78           O  
+ATOM    193  N   GLN A  27      29.724  31.279  24.636  1.00 15.04           N  
+ATOM    194  CA  GLN A  27      28.470  31.644  25.313  1.00 16.50           C  
+ATOM    195  C   GLN A  27      28.439  32.914  26.073  1.00 18.25           C  
+ATOM    196  O   GLN A  27      27.478  33.680  26.054  1.00 21.76           O  
+ATOM    197  CB  GLN A  27      27.876  30.468  26.136  1.00 20.07           C  
+ATOM    198  CG AGLN A  27      27.570  29.232  25.290  0.50 12.45           C  
+ATOM    199  CG BGLN A  27      26.388  30.644  26.494  0.50 28.90           C  
+ATOM    200  CD AGLN A  27      26.956  28.056  26.052  0.50 20.66           C  
+ATOM    201  CD BGLN A  27      26.083  30.009  27.823  0.50 30.43           C  
+ATOM    202  OE1AGLN A  27      27.168  26.882  25.699  0.50 22.61           O  
+ATOM    203  OE1BGLN A  27      25.473  30.610  28.715  0.50 34.69           O  
+ATOM    204  NE2AGLN A  27      26.206  28.365  27.097  0.50 23.95           N  
+ATOM    205  NE2BGLN A  27      26.508  28.766  27.938  0.50 41.63           N  
+ATOM    206  N   SER A  28      29.464  33.122  26.809  1.00 15.52           N  
+ATOM    207  CA  SER A  28      29.586  34.339  27.606  1.00 16.10           C  
+ATOM    208  C   SER A  28      29.401  35.614  26.777  1.00 21.89           C  
+ATOM    209  O   SER A  28      28.767  36.563  27.222  1.00 20.41           O  
+ATOM    210  CB  SER A  28      30.919  34.313  28.380  1.00 14.82           C  
+ATOM    211  OG  SER A  28      30.982  35.513  29.123  1.00 26.67           O  
+ATOM    212  N   ALA A  29      29.961  35.637  25.564  1.00 17.59           N  
+ATOM    213  CA  ALA A  29      29.883  36.770  24.667  1.00 17.67           C  
+ATOM    214  C   ALA A  29      28.484  37.014  24.183  1.00 27.65           C  
+ATOM    215  O   ALA A  29      28.089  38.132  23.981  1.00 20.63           O  
+ATOM    216  CB  ALA A  29      30.757  36.537  23.465  1.00 21.94           C  
+ATOM    217  N   ILE A  30      27.751  35.952  23.955  1.00 23.64           N  
+ATOM    218  CA  ILE A  30      26.369  36.053  23.551  1.00 36.96           C  
+ATOM    219  C   ILE A  30      25.512  36.766  24.653  1.00 26.56           C  
+ATOM    220  O   ILE A  30      24.675  37.683  24.424  1.00 21.49           O  
+ATOM    221  CB  ILE A  30      25.777  34.653  23.188  1.00 26.00           C  
+ATOM    222  CG1 ILE A  30      26.348  34.051  21.899  1.00 22.78           C  
+ATOM    223  CG2 ILE A  30      24.260  34.754  23.064  1.00 24.42           C  
+ATOM    224  CD1 ILE A  30      26.113  34.938  20.703  1.00 24.43           C  
+ATOM    225  N   ASN A  31      25.684  36.302  25.886  1.00 26.96           N  
+ATOM    226  CA  ASN A  31      24.929  36.844  27.012  1.00 24.13           C  
+ATOM    227  C   ASN A  31      25.256  38.335  27.274  1.00 17.11           C  
+ATOM    228  O   ASN A  31      24.450  39.220  27.547  1.00 18.57           O  
+ATOM    229  CB  ASN A  31      25.209  35.902  28.208  1.00 28.18           C  
+ATOM    230  CG  ASN A  31      24.270  36.176  29.328  1.00100.00           C  
+ATOM    231  OD1 ASN A  31      24.697  36.533  30.445  1.00 89.90           O  
+ATOM    232  ND2 ASN A  31      22.981  36.068  28.999  1.00 64.11           N  
+ATOM    233  N   LYS A  32      26.471  38.639  27.080  1.00 16.17           N  
+ATOM    234  CA  LYS A  32      26.812  40.008  27.294  1.00 17.05           C  
+ATOM    235  C   LYS A  32      26.216  40.905  26.218  1.00 31.66           C  
+ATOM    236  O   LYS A  32      25.732  41.995  26.518  1.00 29.57           O  
+ATOM    237  CB  LYS A  32      28.306  40.081  27.162  1.00 21.07           C  
+ATOM    238  CG  LYS A  32      28.902  41.412  27.606  1.00 52.04           C  
+ATOM    239  CD  LYS A  32      30.396  41.492  27.303  1.00 81.78           C  
+ATOM    240  CE  LYS A  32      31.140  42.468  28.196  1.00100.00           C  
+ATOM    241  NZ  LYS A  32      30.873  43.865  27.856  1.00 43.46           N  
+ATOM    242  N   ALA A  33      26.285  40.437  24.956  1.00 19.80           N  
+ATOM    243  CA  ALA A  33      25.747  41.180  23.787  1.00 21.92           C  
+ATOM    244  C   ALA A  33      24.297  41.500  23.968  1.00 21.92           C  
+ATOM    245  O   ALA A  33      23.806  42.585  23.666  1.00 22.77           O  
+ATOM    246  CB  ALA A  33      25.948  40.430  22.479  1.00 18.69           C  
+ATOM    247  N   ILE A  34      23.591  40.542  24.444  1.00 18.08           N  
+ATOM    248  CA  ILE A  34      22.199  40.740  24.698  1.00 21.87           C  
+ATOM    249  C   ILE A  34      22.059  41.741  25.810  1.00 43.97           C  
+ATOM    250  O   ILE A  34      21.320  42.721  25.716  1.00 33.65           O  
+ATOM    251  CB  ILE A  34      21.594  39.409  25.069  1.00 29.26           C  
+ATOM    252  CG1 ILE A  34      21.436  38.525  23.825  1.00 21.75           C  
+ATOM    253  CG2 ILE A  34      20.239  39.555  25.760  1.00 34.93           C  
+ATOM    254  CD1 ILE A  34      20.948  37.106  24.189  1.00 26.89           C  
+ATOM    255  N   HIS A  35      22.822  41.512  26.856  1.00 29.05           N  
+ATOM    256  CA  HIS A  35      22.815  42.399  28.012  1.00 39.46           C  
+ATOM    257  C   HIS A  35      23.018  43.838  27.625  1.00 23.68           C  
+ATOM    258  O   HIS A  35      22.323  44.672  28.118  1.00 38.17           O  
+ATOM    259  CB  HIS A  35      23.911  42.003  29.015  1.00 30.65           C  
+ATOM    260  CG  HIS A  35      24.280  43.102  29.942  1.00100.00           C  
+ATOM    261  ND1 HIS A  35      25.418  43.879  29.708  1.00 68.44           N  
+ATOM    262  CD2 HIS A  35      23.672  43.529  31.112  1.00 35.25           C  
+ATOM    263  CE1 HIS A  35      25.494  44.750  30.724  1.00100.00           C  
+ATOM    264  NE2 HIS A  35      24.463  44.573  31.588  1.00 46.69           N  
+ATOM    265  N   ALA A  36      23.981  44.104  26.778  1.00 20.84           N  
+ATOM    266  CA  ALA A  36      24.334  45.408  26.286  1.00 24.23           C  
+ATOM    267  C   ALA A  36      23.305  45.982  25.291  1.00 36.12           C  
+ATOM    268  O   ALA A  36      23.444  47.124  24.846  1.00 33.39           O  
+ATOM    269  CB  ALA A  36      25.665  45.379  25.545  1.00 19.30           C  
+ATOM    270  N   GLY A  37      22.302  45.192  24.903  1.00 24.14           N  
+ATOM    271  CA  GLY A  37      21.290  45.659  23.941  1.00 29.84           C  
+ATOM    272  C   GLY A  37      21.854  46.026  22.565  1.00 35.89           C  
+ATOM    273  O   GLY A  37      21.472  46.990  21.917  1.00 30.09           O  
+ATOM    274  N   ARG A  38      22.782  45.260  22.076  1.00 17.99           N  
+ATOM    275  CA  ARG A  38      23.322  45.550  20.761  1.00 19.82           C  
+ATOM    276  C   ARG A  38      22.220  45.138  19.756  1.00 18.28           C  
+ATOM    277  O   ARG A  38      21.405  44.264  20.065  1.00 20.34           O  
+ATOM    278  CB  ARG A  38      24.653  44.808  20.523  1.00 19.50           C  
+ATOM    279  CG  ARG A  38      25.693  45.271  21.551  1.00 25.48           C  
+ATOM    280  CD  ARG A  38      26.965  44.505  21.472  1.00 24.57           C  
+ATOM    281  NE  ARG A  38      27.490  44.392  20.140  1.00 20.97           N  
+ATOM    282  CZ  ARG A  38      28.580  43.686  19.958  1.00 26.05           C  
+ATOM    283  NH1 ARG A  38      29.167  43.092  20.984  1.00 23.69           N  
+ATOM    284  NH2 ARG A  38      29.095  43.570  18.741  1.00 23.73           N  
+ATOM    285  N   LYS A  39      22.188  45.755  18.596  1.00 16.48           N  
+ATOM    286  CA  LYS A  39      21.140  45.482  17.629  1.00 17.09           C  
+ATOM    287  C   LYS A  39      21.666  44.466  16.675  1.00 16.45           C  
+ATOM    288  O   LYS A  39      22.313  44.817  15.683  1.00 18.25           O  
+ATOM    289  CB  LYS A  39      20.764  46.788  16.930  1.00 19.95           C  
+ATOM    290  CG  LYS A  39      20.222  47.767  17.972  1.00 24.06           C  
+ATOM    291  CD  LYS A  39      20.513  49.217  17.614  1.00 32.96           C  
+ATOM    292  CE  LYS A  39      19.981  50.191  18.673  1.00 45.86           C  
+ATOM    293  NZ  LYS A  39      19.454  51.472  18.095  1.00 53.67           N  
+ATOM    294  N   ILE A  40      21.410  43.183  17.021  1.00 13.44           N  
+ATOM    295  CA  ILE A  40      21.938  42.065  16.280  1.00 15.20           C  
+ATOM    296  C   ILE A  40      20.773  41.250  15.766  1.00 13.22           C  
+ATOM    297  O   ILE A  40      19.848  40.929  16.498  1.00 12.59           O  
+ATOM    298  CB  ILE A  40      22.888  41.267  17.200  1.00 10.03           C  
+ATOM    299  CG1 ILE A  40      24.136  42.108  17.439  1.00 12.39           C  
+ATOM    300  CG2 ILE A  40      23.375  40.058  16.441  1.00 12.12           C  
+ATOM    301  CD1 ILE A  40      24.876  41.612  18.651  1.00 16.76           C  
+ATOM    302  N   PHE A  41      20.831  40.957  14.469  1.00 13.05           N  
+ATOM    303  CA  PHE A  41      19.729  40.244  13.782  1.00 13.58           C  
+ATOM    304  C   PHE A  41      20.273  39.045  13.004  1.00 17.16           C  
+ATOM    305  O   PHE A  41      21.284  39.108  12.333  1.00 15.68           O  
+ATOM    306  CB  PHE A  41      18.882  41.229  12.858  1.00 21.85           C  
+ATOM    307  CG  PHE A  41      18.442  42.514  13.603  1.00 18.36           C  
+ATOM    308  CD1 PHE A  41      17.305  42.513  14.419  1.00 24.71           C  
+ATOM    309  CD2 PHE A  41      19.182  43.703  13.501  1.00 20.79           C  
+ATOM    310  CE1 PHE A  41      16.918  43.656  15.133  1.00 21.54           C  
+ATOM    311  CE2 PHE A  41      18.813  44.845  14.214  1.00 17.68           C  
+ATOM    312  CZ  PHE A  41      17.672  44.826  15.021  1.00 18.87           C  
+ATOM    313  N   LEU A  42      19.580  37.919  13.130  1.00 13.76           N  
+ATOM    314  CA  LEU A  42      20.040  36.694  12.507  1.00 13.18           C  
+ATOM    315  C   LEU A  42      19.086  36.217  11.421  1.00 17.74           C  
+ATOM    316  O   LEU A  42      17.873  36.362  11.506  1.00 17.28           O  
+ATOM    317  CB  LEU A  42      19.994  35.580  13.591  1.00 15.42           C  
+ATOM    318  CG  LEU A  42      21.233  35.539  14.492  1.00 18.78           C  
+ATOM    319  CD1 LEU A  42      21.341  36.862  15.260  1.00 23.71           C  
+ATOM    320  CD2 LEU A  42      21.058  34.350  15.470  1.00 25.37           C  
+ATOM    321  N   THR A  43      19.673  35.634  10.383  1.00 16.26           N  
+ATOM    322  CA  THR A  43      18.880  35.050   9.288  1.00 15.99           C  
+ATOM    323  C   THR A  43      19.275  33.561   9.186  1.00 17.09           C  
+ATOM    324  O   THR A  43      20.473  33.256   9.056  1.00 17.62           O  
+ATOM    325  CB  THR A  43      19.298  35.726   7.940  1.00 22.81           C  
+ATOM    326  OG1 THR A  43      18.835  37.049   8.024  1.00 25.25           O  
+ATOM    327  CG2 THR A  43      18.677  35.005   6.742  1.00 31.16           C  
+ATOM    328  N   ILE A  44      18.298  32.679   9.252  1.00 15.60           N  
+ATOM    329  CA  ILE A  44      18.568  31.274   9.131  1.00 20.91           C  
+ATOM    330  C   ILE A  44      18.383  30.861   7.696  1.00 15.87           C  
+ATOM    331  O   ILE A  44      17.359  31.193   7.095  1.00 18.91           O  
+ATOM    332  CB  ILE A  44      17.632  30.429  10.008  1.00 30.28           C  
+ATOM    333  CG1 ILE A  44      17.843  30.827  11.458  1.00 46.11           C  
+ATOM    334  CG2 ILE A  44      17.844  28.902   9.819  1.00 25.10           C  
+ATOM    335  CD1 ILE A  44      16.714  30.328  12.352  1.00 70.44           C  
+ATOM    336  N   ASN A  45      19.384  30.184   7.182  1.00 14.10           N  
+ATOM    337  CA  ASN A  45      19.327  29.689   5.821  1.00 20.16           C  
+ATOM    338  C   ASN A  45      18.803  28.263   5.824  1.00 19.07           C  
+ATOM    339  O   ASN A  45      18.874  27.527   6.819  1.00 17.69           O  
+ATOM    340  CB  ASN A  45      20.686  29.784   5.149  1.00 20.11           C  
+ATOM    341  CG  ASN A  45      21.184  31.231   5.162  1.00 24.66           C  
+ATOM    342  OD1 ASN A  45      20.402  32.125   4.864  1.00 26.94           O  
+ATOM    343  ND2 ASN A  45      22.436  31.444   5.569  1.00 26.52           N  
+ATOM    344  N   ALA A  46      18.251  27.870   4.705  1.00 22.61           N  
+ATOM    345  CA  ALA A  46      17.669  26.544   4.653  1.00 24.21           C  
+ATOM    346  C   ALA A  46      18.690  25.448   4.868  1.00 24.78           C  
+ATOM    347  O   ALA A  46      18.367  24.365   5.260  1.00 22.23           O  
+ATOM    348  CB  ALA A  46      16.890  26.345   3.375  1.00 22.88           C  
+ATOM    349  N   ASP A  47      19.940  25.755   4.671  1.00 21.26           N  
+ATOM    350  CA  ASP A  47      20.948  24.771   4.860  1.00 17.60           C  
+ATOM    351  C   ASP A  47      21.370  24.710   6.266  1.00 20.70           C  
+ATOM    352  O   ASP A  47      22.319  24.028   6.584  1.00 25.05           O  
+ATOM    353  CB  ASP A  47      22.175  25.020   3.980  1.00 23.87           C  
+ATOM    354  CG  ASP A  47      22.912  26.289   4.380  1.00 32.11           C  
+ATOM    355  OD1 ASP A  47      22.589  27.015   5.289  1.00 28.98           O  
+ATOM    356  OD2 ASP A  47      23.950  26.520   3.643  1.00 37.94           O  
+ATOM    357  N   GLY A  48      20.729  25.468   7.113  1.00 19.80           N  
+ATOM    358  CA  GLY A  48      21.127  25.428   8.525  1.00 23.59           C  
+ATOM    359  C   GLY A  48      22.139  26.456   8.966  1.00 24.53           C  
+ATOM    360  O   GLY A  48      22.305  26.655  10.164  1.00 27.05           O  
+ATOM    361  N   SER A  49      22.816  27.109   8.050  1.00 19.46           N  
+ATOM    362  CA  SER A  49      23.797  28.088   8.500  1.00 16.49           C  
+ATOM    363  C   SER A  49      23.061  29.352   8.896  1.00 20.85           C  
+ATOM    364  O   SER A  49      21.918  29.501   8.514  1.00 19.20           O  
+ATOM    365  CB  SER A  49      24.762  28.375   7.397  1.00 16.59           C  
+ATOM    366  OG  SER A  49      24.021  28.847   6.295  1.00 21.47           O  
+ATOM    367  N   VAL A  50      23.714  30.240   9.682  1.00 15.49           N  
+ATOM    368  CA  VAL A  50      23.094  31.441  10.161  1.00 14.53           C  
+ATOM    369  C   VAL A  50      23.925  32.627   9.792  1.00 16.31           C  
+ATOM    370  O   VAL A  50      25.113  32.563   9.905  1.00 20.11           O  
+ATOM    371  CB  VAL A  50      22.977  31.330  11.699  1.00 15.44           C  
+ATOM    372  CG1 VAL A  50      22.459  32.568  12.367  1.00 17.50           C  
+ATOM    373  CG2 VAL A  50      22.009  30.175  11.994  1.00 19.25           C  
+ATOM    374  N   TYR A  51      23.309  33.678   9.343  1.00 16.72           N  
+ATOM    375  CA  TYR A  51      24.067  34.887   9.017  1.00 21.29           C  
+ATOM    376  C   TYR A  51      23.627  35.971  10.032  1.00 20.19           C  
+ATOM    377  O   TYR A  51      22.451  36.117  10.309  1.00 20.05           O  
+ATOM    378  CB  TYR A  51      23.801  35.345   7.558  1.00 21.31           C  
+ATOM    379  CG  TYR A  51      24.146  36.813   7.269  1.00 22.84           C  
+ATOM    380  CD1 TYR A  51      25.466  37.186   7.021  1.00 29.04           C  
+ATOM    381  CD2 TYR A  51      23.158  37.789   7.193  1.00 27.80           C  
+ATOM    382  CE1 TYR A  51      25.841  38.500   6.745  1.00 29.93           C  
+ATOM    383  CE2 TYR A  51      23.506  39.112   6.911  1.00 28.96           C  
+ATOM    384  CZ  TYR A  51      24.837  39.466   6.685  1.00 28.90           C  
+ATOM    385  OH  TYR A  51      25.164  40.777   6.417  1.00 75.56           O  
+ATOM    386  N   ALA A  52      24.576  36.653  10.690  1.00 14.21           N  
+ATOM    387  CA  ALA A  52      24.167  37.639  11.639  1.00 13.99           C  
+ATOM    388  C   ALA A  52      24.736  38.973  11.230  1.00 16.81           C  
+ATOM    389  O   ALA A  52      25.857  39.062  10.734  1.00 17.86           O  
+ATOM    390  CB  ALA A  52      24.691  37.252  13.008  1.00 15.37           C  
+ATOM    391  N   GLU A  53      23.966  40.019  11.468  1.00 16.09           N  
+ATOM    392  CA  GLU A  53      24.423  41.342  11.157  1.00 16.97           C  
+ATOM    393  C   GLU A  53      24.076  42.266  12.282  1.00 15.88           C  
+ATOM    394  O   GLU A  53      23.093  42.080  12.971  1.00 18.62           O  
+ATOM    395  CB  GLU A  53      23.888  41.872   9.817  1.00 19.03           C  
+ATOM    396  CG  GLU A  53      22.411  42.061   9.859  1.00 24.25           C  
+ATOM    397  CD  GLU A  53      21.897  42.057   8.458  1.00 35.71           C  
+ATOM    398  OE1 GLU A  53      22.525  42.491   7.526  1.00 27.95           O  
+ATOM    399  OE2 GLU A  53      20.769  41.448   8.336  1.00 36.91           O  
+ATOM    400  N   GLU A  54      24.926  43.267  12.481  1.00 15.46           N  
+ATOM    401  CA  GLU A  54      24.720  44.221  13.546  1.00 16.14           C  
+ATOM    402  C   GLU A  54      24.543  45.641  12.961  1.00 21.40           C  
+ATOM    403  O   GLU A  54      25.130  46.003  11.948  1.00 25.19           O  
+ATOM    404  CB  GLU A  54      25.935  44.261  14.482  1.00 14.41           C  
+ATOM    405  CG  GLU A  54      25.673  45.177  15.692  1.00 18.40           C  
+ATOM    406  CD  GLU A  54      26.800  45.153  16.699  1.00 26.54           C  
+ATOM    407  OE1 GLU A  54      27.830  44.520  16.500  1.00 30.33           O  
+ATOM    408  OE2 GLU A  54      26.550  45.857  17.788  1.00 25.55           O  
+ATOM    409  N   VAL A  55      23.667  46.370  13.573  1.00 21.13           N  
+ATOM    410  CA  VAL A  55      23.440  47.727  13.144  1.00 27.58           C  
+ATOM    411  C   VAL A  55      24.110  48.583  14.182  1.00 27.92           C  
+ATOM    412  O   VAL A  55      23.780  48.514  15.389  1.00 25.31           O  
+ATOM    413  CB  VAL A  55      21.968  48.051  13.114  1.00 29.65           C  
+ATOM    414  CG1 VAL A  55      21.807  49.529  12.757  1.00 38.38           C  
+ATOM    415  CG2 VAL A  55      21.329  47.161  12.055  1.00 23.49           C  
+ATOM    416  N   LYS A  56      25.062  49.374  13.733  1.00 28.14           N  
+ATOM    417  CA  LYS A  56      25.762  50.207  14.693  1.00 58.37           C  
+ATOM    418  C   LYS A  56      26.180  51.499  14.044  1.00 33.42           C  
+ATOM    419  O   LYS A  56      26.815  51.453  12.959  1.00 31.02           O  
+ATOM    420  CB  LYS A  56      27.010  49.460  15.125  1.00 49.75           C  
+ATOM    421  CG  LYS A  56      27.697  49.942  16.393  1.00 39.95           C  
+ATOM    422  CD  LYS A  56      28.812  48.968  16.750  1.00100.00           C  
+ATOM    423  CE  LYS A  56      29.778  49.430  17.831  1.00100.00           C  
+ATOM    424  NZ  LYS A  56      30.915  48.498  18.004  1.00100.00           N  
+ATOM    425  N   ASP A  56A     25.831  52.621  14.696  1.00 53.90           N  
+ATOM    426  CA  ASP A  56A     26.191  53.931  14.169  1.00 49.50           C  
+ATOM    427  C   ASP A  56A     25.702  54.051  12.772  1.00 54.12           C  
+ATOM    428  O   ASP A  56A     26.476  54.298  11.863  1.00 49.28           O  
+ATOM    429  CB  ASP A  56A     27.710  54.134  14.031  1.00 47.57           C  
+ATOM    430  CG  ASP A  56A     28.484  53.954  15.317  1.00100.00           C  
+ATOM    431  OD1 ASP A  56A     28.021  54.228  16.433  1.00 92.41           O  
+ATOM    432  OD2 ASP A  56A     29.701  53.474  15.101  1.00100.00           O  
+ATOM    433  N   GLY A  56B     24.457  53.821  12.567  1.00 39.18           N  
+ATOM    434  CA  GLY A  56B     24.042  53.992  11.222  1.00 28.07           C  
+ATOM    435  C   GLY A  56B     24.539  52.950  10.315  1.00 36.07           C  
+ATOM    436  O   GLY A  56B     23.996  52.846   9.210  1.00 57.51           O  
+ATOM    437  N   GLU A  56C     25.519  52.134  10.743  1.00 28.59           N  
+ATOM    438  CA  GLU A  56C     25.964  51.070   9.818  1.00 40.34           C  
+ATOM    439  C   GLU A  56C     25.580  49.623  10.131  1.00 27.57           C  
+ATOM    440  O   GLU A  56C     25.320  49.256  11.286  1.00 35.60           O  
+ATOM    441  CB  GLU A  56C     27.401  51.139   9.280  1.00 47.14           C  
+ATOM    442  CG  GLU A  56C     27.803  52.562   8.881  1.00 68.41           C  
+ATOM    443  CD  GLU A  56C     27.611  52.798   7.413  1.00100.00           C  
+ATOM    444  OE1 GLU A  56C     27.850  51.956   6.548  1.00100.00           O  
+ATOM    445  OE2 GLU A  56C     27.166  54.002   7.176  1.00100.00           O  
+ATOM    446  N   VAL A  56D     25.610  48.868   9.016  1.00 30.28           N  
+ATOM    447  CA  VAL A  56D     25.278  47.464   8.936  1.00 30.80           C  
+ATOM    448  C   VAL A  56D     26.504  46.588   8.684  1.00 65.18           C  
+ATOM    449  O   VAL A  56D     27.082  46.538   7.616  1.00 31.22           O  
+ATOM    450  CB  VAL A  56D     24.104  47.217   7.973  1.00 46.38           C  
+ATOM    451  CG1 VAL A  56D     24.562  47.175   6.517  1.00 64.25           C  
+ATOM    452  CG2 VAL A  56D     23.430  45.913   8.324  1.00 41.05           C  
+ATOM    453  N   LYS A  56E     26.927  45.885   9.709  1.00 32.07           N  
+ATOM    454  CA  LYS A  56E     28.089  45.034   9.600  1.00 33.83           C  
+ATOM    455  C   LYS A  56E     27.784  43.617  10.073  1.00 26.57           C  
+ATOM    456  O   LYS A  56E     26.887  43.381  10.856  1.00 23.11           O  
+ATOM    457  CB  LYS A  56E     29.150  45.562  10.580  1.00 24.98           C  
+ATOM    458  CG  LYS A  56E     29.528  47.024  10.411  1.00 56.26           C  
+ATOM    459  CD  LYS A  56E     30.733  47.223   9.465  1.00100.00           C  
+ATOM    460  CE  LYS A  56E     30.415  47.974   8.156  1.00100.00           C  
+ATOM    461  NZ  LYS A  56E     30.878  47.300   6.922  1.00100.00           N  
+ATOM    462  N   PRO A  57      28.618  42.711   9.677  1.00 31.74           N  
+ATOM    463  CA  PRO A  57      28.533  41.324  10.100  1.00 30.22           C  
+ATOM    464  C   PRO A  57      28.844  41.214  11.584  1.00 24.56           C  
+ATOM    465  O   PRO A  57      29.574  42.010  12.109  1.00 22.29           O  
+ATOM    466  CB  PRO A  57      29.695  40.627   9.395  1.00 56.22           C  
+ATOM    467  CG  PRO A  57      30.582  41.730   8.819  1.00100.00           C  
+ATOM    468  CD  PRO A  57      29.703  42.961   8.705  1.00 57.16           C  
+ATOM    469  N   PHE A  58      28.273  40.220  12.248  1.00 17.63           N  
+ATOM    470  CA  PHE A  58      28.556  39.967  13.639  1.00 18.93           C  
+ATOM    471  C   PHE A  58      28.895  38.479  13.733  1.00 25.61           C  
+ATOM    472  O   PHE A  58      28.195  37.659  13.133  1.00 26.61           O  
+ATOM    473  CB  PHE A  58      27.305  40.192  14.482  1.00 17.79           C  
+ATOM    474  CG  PHE A  58      27.530  39.734  15.890  1.00 25.73           C  
+ATOM    475  CD1 PHE A  58      28.200  40.537  16.816  1.00 25.33           C  
+ATOM    476  CD2 PHE A  58      27.080  38.479  16.310  1.00 25.86           C  
+ATOM    477  CE1 PHE A  58      28.407  40.112  18.135  1.00 17.65           C  
+ATOM    478  CE2 PHE A  58      27.279  38.039  17.628  1.00 20.68           C  
+ATOM    479  CZ  PHE A  58      27.961  38.851  18.537  1.00 23.05           C  
+ATOM    480  N   PRO A  59      29.937  38.104  14.484  1.00 25.63           N  
+ATOM    481  CA  PRO A  59      30.784  38.992  15.209  1.00 25.99           C  
+ATOM    482  C   PRO A  59      31.647  39.704  14.228  1.00 49.28           C  
+ATOM    483  O   PRO A  59      31.863  39.264  13.106  1.00 28.39           O  
+ATOM    484  CB  PRO A  59      31.738  38.121  15.985  1.00 25.40           C  
+ATOM    485  CG  PRO A  59      31.704  36.771  15.325  1.00 25.66           C  
+ATOM    486  CD  PRO A  59      30.415  36.709  14.528  1.00 30.42           C  
+ATOM    487  N   SER A  60      32.184  40.798  14.653  1.00 49.75           N  
+ATOM    488  CA  SER A  60      33.009  41.550  13.738  1.00100.00           C  
+ATOM    489  C   SER A  60      34.406  41.011  13.645  1.00100.00           C  
+ATOM    490  O   SER A  60      34.934  40.769  12.543  1.00 95.05           O  
+ATOM    491  CB  SER A  60      33.118  42.996  14.188  1.00100.00           C  
+ATOM    492  OG  SER A  60      34.194  43.115  15.114  1.00100.00           O  
+ATOM    493  N   ASN A  61      34.965  40.865  14.851  1.00100.00           N  
+ATOM    494  CA  ASN A  61      36.322  40.475  15.074  1.00100.00           C  
+ATOM    495  C   ASN A  61      36.615  40.874  16.519  1.00100.00           C  
+ATOM    496  O   ASN A  61      36.488  42.053  16.901  1.00100.00           O  
+ATOM    497  CB  ASN A  61      37.166  41.359  14.114  1.00100.00           C  
+ATOM    498  CG  ASN A  61      38.647  41.049  13.964  1.00100.00           C  
+ATOM    499  OD1 ASN A  61      39.421  41.895  13.468  1.00100.00           O  
+ATOM    500  ND2 ASN A  61      39.046  39.835  14.348  1.00100.00           N  
+TER     501      ASN A  61                                                      
+HETATM  502  O   HOH A 100      16.567  43.265   4.042  1.00 34.53           O  
+HETATM  503  O   HOH A 101      20.456  38.947   9.389  1.00 23.99           O  
+HETATM  504  O   HOH A 102      12.849  38.495  16.591  1.00 22.30           O  
+HETATM  505  O   HOH A 103      13.926  40.856  20.884  1.00 41.05           O  
+HETATM  506  O   HOH A 104      18.819  40.954  20.655  1.00 19.73           O  
+HETATM  507  O   HOH A 105      22.693  27.151  27.634  1.00 70.09           O  
+HETATM  508  O   HOH A 106      21.061  42.196  21.789  1.00 41.39           O  
+HETATM  509  O   HOH A 107      18.782  42.676  18.500  1.00 18.57           O  
+HETATM  510  O   HOH A 108      16.220  42.191  21.534  1.00 50.13           O  
+HETATM  511  O   HOH A 109      17.337  35.292  25.464  1.00 39.26           O  
+HETATM  512  O   HOH A 112      10.684  35.559  22.027  1.00 57.92           O  
+HETATM  513  O   HOH A 113      20.062  26.858  12.663  1.00 44.33           O  
+HETATM  514  O   HOH A 114      21.057  25.359  22.646  1.00 20.07           O  
+HETATM  515  O   HOH A 115      10.987  37.712  13.387  1.00 53.83           O  
+HETATM  516  O   HOH A 116      21.175  25.792  25.461  1.00 45.82           O  
+HETATM  517  O   HOH A 117      26.070  29.114  11.027  1.00 22.17           O  
+HETATM  518  O   HOH A 118      11.734  37.820   3.909  1.00 69.47           O  
+HETATM  519  O   HOH A 119      11.313  40.892  19.018  1.00 47.45           O  
+HETATM  520  O   HOH A 120       9.440  37.991  19.579  1.00 59.14           O  
+HETATM  521  O   HOH A 121      12.308  39.937  22.921  1.00 66.69           O  
+HETATM  522  O   HOH A 123      31.715  37.994  27.757  1.00 35.80           O  
+HETATM  523  O   HOH A 124      33.332  38.551  25.542  1.00 72.97           O  
+HETATM  524  O   HOH A 125      28.935  43.074  23.912  1.00 34.25           O  
+HETATM  525  O   HOH A 126      29.860  40.122  23.720  1.00 32.71           O  
+HETATM  526  O   HOH A 127      15.525  33.748   9.130  1.00 31.50           O  
+HETATM  527  O   HOH A 128      31.988  41.342  17.207  1.00 59.78           O  
+HETATM  528  O   HOH A 129      29.634  43.327  14.724  1.00 33.16           O  
+HETATM  529  O   HOH A 130      22.330  39.552  29.588  1.00 65.61           O  
+HETATM  530  O   HOH A 131      27.765  44.818  28.495  1.00 38.62           O  
+HETATM  531  O   HOH A 133      24.462  47.460  17.919  1.00 23.88           O  
+HETATM  532  O   HOH A 134      24.899  49.304  19.604  1.00 47.82           O  
+HETATM  533  O   HOH A 135      26.021  28.115  30.069  1.00 59.83           O  
+HETATM  534  O   HOH A 136      18.018  27.146  28.371  1.00 70.16           O  
+HETATM  535  O   HOH A 138      16.935  29.765  26.527  1.00 48.67           O  
+HETATM  536  O   HOH A 139      18.048  29.690   2.604  1.00 43.98           O  
+HETATM  537  O   HOH A 141      31.065  26.910  15.705  1.00 64.63           O  
+HETATM  538  O   HOH A 142      30.020  29.019  13.276  1.00 57.01           O  
+HETATM  539  O   HOH A 143      29.845  26.873  22.152  1.00 79.81           O  
+HETATM  540  O   HOH A 146      13.383  39.438   6.579  1.00 63.02           O  
+HETATM  541  O   HOH A 147      20.711  27.622   2.096  1.00 49.53           O  
+HETATM  542  O   HOH A 148      14.196  30.133  28.935  1.00 79.60           O  
+HETATM  543  O   HOH A 150      28.792  35.220  12.803  1.00 70.46           O  
+HETATM  544  O   HOH A 151      27.559  30.392   9.833  1.00 74.79           O  
+HETATM  545  O   HOH A 152      28.329  26.679  12.467  1.00 58.31           O  
+HETATM  546  O   HOH A 154      27.463  36.350  10.486  1.00 61.38           O  
+HETATM  547  O   HOH A 156      18.107  32.722   3.682  1.00 53.96           O  
+HETATM  548  O   HOH A 161      25.605  26.383  11.780  1.00 58.16           O  
+HETATM  549  O   HOH A 162      16.433  43.785  10.736  1.00 59.32           O  
+HETATM  550  O   HOH A 163      10.518  36.164  16.394  1.00 64.24           O  
+HETATM  551  O   HOH A 166      19.795  28.946  27.147  1.00 45.05           O  
+HETATM  552  O   HOH A 171      13.409  41.652  13.265  1.00 61.60           O  
+HETATM  553  O   HOH A 174      27.287  32.431  11.584  1.00 64.21           O  
+HETATM  554  O   HOH A 180      23.741  29.905   2.072  1.00 58.63           O  
+HETATM  555  O   HOH A 181      32.794  51.457  17.245  1.00 65.72           O  
+HETATM  556  O   HOH A 183       9.101  40.801  20.870  1.00 71.78           O  
+HETATM  557  O  AHOH A 301      13.464  41.125   8.469  0.50 20.23           O  
+HETATM  558  O  BHOH A 301      12.554  42.700   8.853  0.50 26.40           O  
+HETATM  559  O  AHOH A 303      22.944  52.797  14.104  0.50 34.59           O  
+HETATM  560  O  BHOH A 303      22.676  52.579  15.869  0.50 32.63           O  
+MASTER      259    0    0    3    3    0    0    6  559    1    0    6          
+END                                                                             
--- a/data/sample/2P0R.cif
+++ b/data/sample/2P0R.cif
--- a/data/sample/2P0R.pdb
+++ b/data/sample/2P0R.pdb
--- a/data/sample/2P0R_mod.cif
+++ b/data/sample/2P0R_mod.cif
--- a/data/sample/2P0R_mod.pdb
+++ b/data/sample/2P0R_mod.pdb
--- a/data/sample/2P0R_wrote.cif
+++ b/data/sample/2P0R_wrote.cif
--- a/data/sample/2P0R_wrote.pdb
+++ b/data/sample/2P0R_wrote.pdb
--- a/data/sample/3VI4.cif
+++ b/data/sample/3VI4.cif
--- a/data/sample/5RGF.cif
+++ b/data/sample/5RGF.cif
--- a/data/sample/6TL9.cif
+++ b/data/sample/6TL9.cif
--- a/data/sample/6X3P.cif
+++ b/data/sample/6X3P.cif
--- a/doc/GETTINGSTARTED.md
+++ b/doc/GETTINGSTARTED.md
@@ -37,6 +37,10 @@ Here you have a very simple and straightforward example of how to run fpocket on

 `fpocket -f sample/1UYD.pdb`

+It is also possible to run fpocket on a PDBx/mmcif file type, for example :
+
+`fpocket -f sample/2P0R.cif`
+
 It is mandatory to give a PDB input file using the -f flag in command line. If nothing is given, fpocket prints the fpocket usage/help to the screen. fpocket will use standard parameters for the detection of pockets. Fore more information about these parameters see the [advanced fpocket features](#fpocket-advanced).

 If fpocket works properly the output on the screen should look like this :
@@ -63,7 +67,7 @@ A script for fast visualization using PyMOL is also provided. PyMOL provides nic

 #### Mandatory (1 OR 2):

-	1: flag -f :    one standard PDB file name.
+	1: flag -f :    one standard PDB or PDBx/mmcif file name.
 	2: flag -F :    one text file containing a simple list of pdb path

 #### Optional:
@@ -220,7 +224,7 @@ You can extract these grid points using a python script that is available in the
 ##### or : 

 	-L: a mdpocket input file, this file has to contain the paths to the PDB files of all snapshots (one path per line)
-    --selected_pocket   : a PDB file containing the sitepoints in the pocket to be selected
+	--selected_pocket   : a PDB file containing the sitepoints in the pocket to be selected

 #### Optional:

@@ -414,17 +418,17 @@ The simplest way to run fpocket is either by providing a single pdb file, or by
 #### Optional:

    -m float: (default 3.4Å) This flag enables the user to modify the minimum radius an alpha sphere might have in a binding pocket. An alpha sphere is a contact sphere, that touches 4 atoms in 3D space without having any internal atoms. Here 3Å allow filtering of too small (protein internal) alpha spheres. I you want to analyze internal interstices, lower this parameter. In the contrary, if you want to analyze more solvent exposed cavities, you can raise this parameter in order to filter out too buried cavities.
-
+    
    -M float: (default 6.2Å) Here you can modify the maximum radius of alpha spheres in a pocket. An alpha sphere is a contact sphere, that touches 4 atoms in 3D space without having any internal atoms. Here 7Å allow to filter out too large contact spheres, that are lying on the protein surface. If you want to analyze very flat and solvent exposed surface depressions, raise this parameter. For analysis of buried parts of the protein you can lower this parameter. Higher radii might be more interesting for identification of protein protein binding sites or polysaccharide binding sites. Smaller radii enable detection of buried cavities for small organic molecules (drugs, for instance).
-
+    
    -l int: (None) If you have an input PDB file of an NMR structure or one with multiple models you can specify which model (conformation) you'd like to analyse
-
+    
    -C char: (default s) The clustering method to be used here. By default a pairwise single linkage clustering is used here. 
        's': pairwise single linkage clustering,
        'm': pairwise maximum- (or complete-) linkage clustering, 
        'a': pairwise average-linkage clustering, 
        'c': pairwise centroid-linkage clustering
-
+    
    -e char: (default e) The distance measure used for the clustering algorithm. 
        'e': Euclidean distance
        'b': City-block distance
@@ -434,29 +438,37 @@ The simplest way to run fpocket is either by providing a single pdb file, or by
        'x': absolute uncentered correlation
        's': Spearman's rank correlation
        'k': Kendall's tau
-
+    
    -i int: (default 15) This flag indicates how many alpha spheres a pocket must contain at least in order to figure in the results provided by fpocket. This parameter enables filtering of too small cavities. Thus, if you want to analyze smaller cavities also, lower this parameter, if you are only interested in huge cavities, like NADP binding sites, you can raise it in order to retain only very few pockets in the end. To give you an idea, a rather big cavity, like a NADP binding site, can have hundreds of alpha spheres. Thus, 30 as standard parameter enables also to keep smaller binding sites.
-
+    
    -A int: (default 3) Fpocket distinguishes between two types of alpha spheres. Polar alpha spheres and apolar alpha spheres. This flag ranges from 0 to 4 and modifies the definition of the alpha sphere type. By default, an alpha sphere contacting at least 3 apolar atoms (having an electronegativity below 2.8) is considered as apolar. If this is not the case it is considered as polar.
-
+    
    -D float: (default 2.4Å) this parameter changed compared to the previous versions of fpocket as we completely replaced the clustering algorithms entirely. This measure is now used to analyze a hierarchical distance and cut sub-trees at the desired distance. The bigger the distance, the larger the clusters you'll get. 
-
+    
    -p float: (default 0.0) This is another parameter for filtering unwanted pockets. It defines the maximum ratio of apolar alpha spheres and the number of alpha spheres in a pocket in order to keep the pocket in the results list. That is to say, by default every pocket is kept (0.0). Now, if you would like to filter rather hydrophobic pockets, raise this parameter and very polar cavities will be filtered out. This parameter is a ratio, not a percentage, thus it ranges from 0 to 1.
-
+    
    -v int: (default 2500) By default, pockets volume are calculated using a monte-carlo algorithm. Basically, the algorithm picks a random point in the space and check if it is included in any alpha sphere, and stores this status. This is repeated N times, and we estimate the volume of the pocket using ratio between the number of hit and the number of iteration, scaled by the size of the box. This parameter defines the number of iteration to perform. Of course, the higher the value is, the greater the accuracy will be, but the performance will be slowed down.
-
+    
    -b (none): (NOT USED BY DEFAULT) This option allows the user to chose a discrete algorithm  to calculate  the  volume of each pocket instead of the Monte Carlo method. This algorithm puts each pocket into a grid of  dimention (1/N*X  ;  1/N*Y  ;  1/N*Z),  N being the value given using this option, and X, Y and Z being the box dimensions,  determined using coordinates of vertices. Then, a triple iteration on each dimensions is used to estimate the volume, checking if each points  given  by the iteration is in one of the pocket’s vertices. This parameter defines the grid discretization. If this parameter is used, this algorithm will be used instead of the Monte Carlo algorithm. 
    Warning: Although this algorithm could be more accurate, a high value might dramatically slow down the program, as this algorithm has a maximum complexity of N*N*N*nb_vertices, and a minimum of N*N*N !!!
-    
+

    -d (none): Option allowing you to output pockets and properties in a condensed format. This will put to the stdout pocket properties in a tab separated string and write pocket files in a subfolder
-
+    
    -r string: (None) This parameter allows you to run fpocket in a restricted mode. Let's suppose you have a very shallow or large pocket with a ligand inside and the automatic pocket prediction always splits up you pocket or you have only a part of the pocket found. Specifying your ligand residue with -r allows you to detect and characterize you ligand binding site explicitely. For instance for `1UYD.pdb` you can specify `-r 1224:PU8:A` (residue number of the ligand: residue name of the ligand: chain of the ligand)
-
+    
    -y string: (filename) EXPERIMENTAL: here you can specify a topology filename in the Amber prmtop format. This can then be used by fpocket & mdpocket to calculate energy grids for your pockets. NB: you have to specify the -x flag to run energy calculations
-
+    
    -x None: (None) EXPERIMENTAL: specify this flag if you want to run energy calculations on calculated pockets. That's not fully functional and only one or two probes are currently generated and output density grids written. Use with caution
    
+    -c char : (Default is none): Use this flag to choose which chains you want to delete before running fpocket. The selected chains can be specified with ',' or ':' delimiters, for example you can use it '-c B,D' or '-c B:D'. You can delete up to 20 different chains.
+    
+    -k char : (Default is none): Use this flag to choose which chains you want to keep before running fpocket. The selected chains can be specified with ',' or ':' delimiters, for example you can use it '-k A,B,E' or '-k A:B:E'. You can keep up to 20 different chains.
+    
+    -a char : (Default is none): With this flag you can select a chain you want to be considered as a ligand. Works the same way as the "-r" flag but with a whole chain. Only a single chain can be chosen, for example '-a D'.
+    
+    -w char : (Default is 'd') : With this flag you are able to choose what kind of writing file output you want, 'd' -> default (same format outpout as input)| 'b' or "both"-> both pdb and mmcif | 'p' or "pdb"-> pdb | 'm' or "cif" or "mmcif" -> mmcif, for example "-w cif" or "-w p"
+

 ###  Output files description

@@ -571,11 +583,11 @@ See the [Getting started section of dpocket](#dpocket-descriptor-extraction) for
 ### Optional:

    -o : (default dpout) the prefix you want to give to dpocket output files. The standard will produce three output files named dpout_fpocketnp.txt, dpout_fpocketp.txt, dpout_explicitp.txt.
-
+    
    -e : Use the first explicit interface definition (default): we define  the explicit pocket  as  being  all  atoms  contacted  by  alpha spheres situated at a distance of d A° from any ligand atom.
-
+    
    -E : Use  the  second  explicit  interface  definition: we define the explicit pocket as being all atoms situated at a distance  of  d A° from any ligand atom.
-
+    
    -d : The distance criteria used for the explicit pocket definition.
    Last, all optional parameters used by fpocket are also accessible on command line through dpocket. Refer to the preceding paragraph to see details about fpocket parameters.

--- a/headers/atom.h
+++ b/headers/atom.h
@@ -36,7 +36,7 @@ typedef struct s_atm
    float x, y, z ;		/**< Coords */
    char name[5],		/**< Atom name */
         type[7],		/**< Atom type */
-         chain[2],		/**< Chain name */
+         chain[16],		/**< Chain name */
         symbol[3],		/**< Chemical symbol of the atom */
         res_name[8];		/**< Atom residue name */

--- a/headers/fparams.h
+++ b/headers/fparams.h
@@ -55,6 +55,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI

 #define M_DB_RUN 0  /**< default value for running fpocket for populating a database, 0 default*/

+#define M_MAX_CHAINS_DELETE 20 

 #define M_MIN_AS_DENSITY 0.7

@@ -107,6 +108,20 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #define M_PAR_CUSTOM_LIGAND 'r' /**flag, to define detection of explicit pockets around the specified ligand*/
 #define M_PAR_CUSTOM_LIGAND_LONG "custom_ligand"

+#define M_PAR_DROP_CHAINS 'c' /**flag, to define which chain are dropped before the pocket detection*/
+#define M_PAR_DROP_CHAINS_LONG "drop_chains"
+
+#define M_PAR_KEEP_CHAINS 'k' /**flag, to define which chains are kept before the pocket detection*/
+#define M_PAR_KEEP_CHAINS_LONG "keep_chains"
+
+#define M_PAR_CHAIN_AS_LIGAND 'a' /**flag, to define which chains are defined as a ligand*/
+#define M_PAR_CHAIN_AS_LIGAND_LONG "chain_as_ligand"
+
+#define M_PAR_WRITE_MODE 'w' /**flag, to define which chains are defined as a ligand*/
+#define M_PAR_WRITE_MODE_LONG "write_mode"
+
+
+

 #define M_FP_USAGE "\n\
 ***** USAGE (fpocket) *****\n\
@@ -189,8 +204,10 @@ typedef struct s_fparams
 		  asph_min_size,	 	/**< Minimum size of alpha spheres to keep */
                min_as_density,                 /**<Minimum alpha sphere density for a pocket to be retained*/
 		  asph_max_size ;		/**< Maximum size of alpha spheres to keep */
-
-
+	char chain_delete[M_MAX_CHAINS_DELETE]; /*chosen chain to delete before calculation*/
+	char chain_as_ligand[M_MAX_CHAINS_DELETE];
+	int chain_is_kept;/* To choose if we keep the chains or not*/
+	char write_par[10]; /*write mode : d -> default | b -> both pdb and mmcif | p ->pdb | m  -> mmcif*/

 } s_fparams ;

--- a/headers/fpmain.h
+++ b/headers/fpmain.h
@@ -25,12 +25,17 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #include "fparams.h"
 #include "fpout.h"
 #include "topology.h"
+#include "read_mmcif.h"

 #include "memhandler.h"

+#include "libmolfile_plugin.h"
+#include "molfile_plugin.h"
+
 /* ------------------------------PROTOTYPES-----------------------------------*/


 void process_pdb(char *pdbname, s_fparams *params) ;
-
+s_pdb *open_file_format(char *fpath, const char *ligan, const int keep_lig, int model_number, s_fparams *par);
+void read_file_format(s_pdb *pdb, const char *ligan, const int keep_lig, int model_number, s_fparams *par);
 #endif
--- a/headers/read_mmcif.h
+++ b/headers/read_mmcif.h
@@ -0,0 +1,28 @@
+#ifndef DH_READ_MMCIF
+#define DH_READ_MMCIF
+
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+
+#include "atom.h"
+#include "pertable.h"
+#include "utils.h"
+#include "memhandler.h"
+#include "math.h"
+#include "fparams.h"
+#include "rpdb.h"
+
+
+/* 
+ * Plugin header files; get plugin source from www.ks.uiuc.edu/Research/vmd"
+ */
+#include "libmolfile_plugin.h"
+#include "molfile_plugin.h"
+
+s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_number, s_fparams *par);
+
+void print_molfile_atom_t(molfile_atom_t *at_in, molfile_timestep_t ts_in, int inatoms);
+void write_files(molfile_atom_t *at_in, molfile_timestep_t ts_in, int inatoms, int optflags, char *filetype);
+void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_number, s_fparams *params);
+#endif
--- a/headers/rpdb.h
+++ b/headers/rpdb.h
@@ -141,5 +141,6 @@ s_atom_ptr_list *init_atom_ptr_list(void);


 short get_mm_type_from_element(char *symbol);
-
+int chains_to_delete(char *chains_selected, char current_line_chain, int is_chain_kept);
+int is_ligand(char *chains_selected, char current_line_chain);
 #endif
--- a/headers/voronoi.h
+++ b/headers/voronoi.h
@@ -148,6 +148,7 @@ int is_in_lst_vert_p(s_vvertice **lst_vert, int nb_vert, s_vvertice *vert);

 void write_pqr_vert(FILE *f, s_vvertice *v, int i) ;
 void write_pdb_vert(FILE *f, s_vvertice *v, int i) ;
+void write_mmcif_vert(FILE *f, s_vvertice *v, int i);
 float get_verts_volume_ptr(s_vvertice **verts, int nvert, int niter,float correct);
 float get_convex_hull_volume(s_vvertice **verts, int nvert);

--- a/headers/write_visu.h
+++ b/headers/write_visu.h
@@ -30,6 +30,8 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 void write_visualization(char *pdb_name,char *pdb_out_name);
 void write_vmd(char *pdb_name,char *pdb_out_name);
 void write_pymol(char *pdb_name,char *pdb_out_name);
+void write_vmd_mmcif(char *pdb_name,char *pdb_out_name);
+void write_pymol_mmcif(char *pdb_name, char *pdb_out_name);

 #endif
 
--- a/headers/writepdb.h
+++ b/headers/writepdb.h
@@ -25,4 +25,9 @@ void write_pqr_atom_line(FILE *f, const char *rec_name, int id, const char *atom
 						 char alt_loc, const char *res_name, const char *chain, 
 						 int res_id, const char insert, float x, float y, float z, float charge, 
 						 float radius);
+
+void write_mmcif_atom_line(FILE *f, const char rec_name[], int id, const char atom_name[], 
+						 char alt_loc, const char res_name[], const char chain[], 
+						 int res_id, const char insert, float x, float y, float z, float occ, 
+						 float bfactor, int abpa, const char *symbol, int charge,float abpa_prob) ;
 #endif
--- a/headers/writepocket.h
+++ b/headers/writepocket.h
@@ -41,4 +41,7 @@ void write_each_pocket_for_DB(const char out_path[], c_lst_pockets *pockets,s_pd
 void write_pocket_pqr_DB(const char out[], s_pocket *pocket);
 void write_pocket_pdb_DB(const char out[], s_pocket *pocket,s_pdb *pdb);

+void write_mmcif_atoms(FILE *f, s_atm *atoms, int natoms);
+void write_pockets_single_mmcif(const char out[], s_pdb *pdb, c_lst_pockets *pockets);
+void write_pocket_mmcif(const char out[], s_pocket *pocket);
 #endif
--- a/20
+++ b/20
@@ -22,7 +22,8 @@ TPOCKET	    = tpocket
 DPOCKET	    = dpocket
 MDPOCKET    = mdpocket
 CHECK	    = pcheck
-PROGFPOCKET	    = $(PATH_BIN)$(FPOCKET) $(PATH_BIN)$(TPOCKET) $(PATH_BIN)$(DPOCKET) $(PATH_BIN)$(MDPOCKET)
+PROGFPOCKET	    = $(PATH_BIN)$(FPOCKET) $(PATH_BIN)$(TPOCKET) $(PATH_BIN)$(DPOCKET)
+PROGALL		= $(PATH_BIN)$(FPOCKET) $(PATH_BIN)$(TPOCKET) $(PATH_BIN)$(DPOCKET) $(PATH_BIN)$(MDPOCKET)
 PROGMDPOCKET    = $(PATH_BIN)$(MDPOCKET)

 ifeq ($(CXX),g++)
@@ -40,7 +41,7 @@ endif
 CGSL        = -DMD_NOT_USE_GSL -I$(PATH_GSL)include
 COS         = -DM_OS_LINUX
 CDEBUG      = -DMNO_MEM_DEBUG
-CWARN       = -Wall -Wextra -Wwrite-strings -Wstrict-prototypes
+CWARN       = -W -Wextra -Wwrite-strings -Wstrict-prototypes

 CFLAGS      = $(CWARN) $(COS) $(CDEBUG) -O2 -g -pg -std=c99 -I$(PLUGINDIR)/include -I$(PLUGINDIR)/$(ARCH)/molfile
 QCFLAGS     = -O -g -pg -ansi
@@ -82,7 +83,7 @@ CHOBJ = $(PATH_OBJ)check.o $(PATH_OBJ)psorting.o $(PATH_OBJ)pscoring.o \
 		$(PATH_OBJ)descriptors.o $(PATH_OBJ)aa.o \
 		$(PATH_OBJ)fpocket.o $(PATH_OBJ)write_visu.o  $(PATH_OBJ)fpout.o \
 		$(PATH_OBJ)atom.o $(PATH_OBJ)writepocket.o $(PATH_OBJ)voronoi_lst.o \
-		$(PATH_OBJ)neighbor.o $(PATH_OBJ)asa.o $(PATH_OBJ)clusterlib.o $(PATH_OBJ)energy.o \
+		$(PATH_OBJ)neighbor.o $(PATH_OBJ)asa.o $(PATH_OBJ)clusterlib.o $(PATH_OBJ)energy.o $(PATH_OBJ)read_mmcif.o \
 		

 FPOBJ = $(PATH_OBJ)fpmain.o $(PATH_OBJ)psorting.o $(PATH_OBJ)pscoring.o \
@@ -93,7 +94,7 @@ FPOBJ = $(PATH_OBJ)fpmain.o $(PATH_OBJ)psorting.o $(PATH_OBJ)pscoring.o \
 		$(PATH_OBJ)descriptors.o $(PATH_OBJ)aa.o \
 		$(PATH_OBJ)fpocket.o $(PATH_OBJ)write_visu.o  $(PATH_OBJ)fpout.o \
 		$(PATH_OBJ)atom.o $(PATH_OBJ)writepocket.o $(PATH_OBJ)voronoi_lst.o $(PATH_OBJ)asa.o \
-		$(PATH_OBJ)clusterlib.o $(PATH_OBJ)energy.o $(PATH_OBJ)topology.o  \
+		$(PATH_OBJ)clusterlib.o $(PATH_OBJ)energy.o $(PATH_OBJ)topology.o $(PATH_OBJ)read_mmcif.o \
 		$(QOBJS)

 TPOBJ = $(PATH_OBJ)tpmain.o $(PATH_OBJ)psorting.o $(PATH_OBJ)pscoring.o \
@@ -105,7 +106,7 @@ TPOBJ = $(PATH_OBJ)tpmain.o $(PATH_OBJ)psorting.o $(PATH_OBJ)pscoring.o \
 		$(PATH_OBJ)aa.o $(PATH_OBJ)fpocket.o $(PATH_OBJ)write_visu.o \
 		$(PATH_OBJ)fpout.o $(PATH_OBJ)atom.o $(PATH_OBJ)writepocket.o \
 		$(PATH_OBJ)voronoi_lst.o $(PATH_OBJ)neighbor.o $(PATH_OBJ)asa.o\
-		$(PATH_OBJ)clusterlib.o  $(PATH_OBJ)energy.o $(PATH_OBJ)topology.o\
+		$(PATH_OBJ)clusterlib.o  $(PATH_OBJ)energy.o $(PATH_OBJ)topology.o $(PATH_OBJ)read_mmcif.o\
 		$(PATH_QHULL)/qvoronoi/qvoronoi.o $(PATH_QHULL)/qconvex/qconvex.o

 DPOBJ = $(PATH_OBJ)dpmain.o $(PATH_OBJ)psorting.o $(PATH_OBJ)pscoring.o \
@@ -116,7 +117,7 @@ DPOBJ = $(PATH_OBJ)dpmain.o $(PATH_OBJ)psorting.o $(PATH_OBJ)pscoring.o \
 		$(PATH_OBJ)writepdb.o $(PATH_OBJ)memhandler.o $(PATH_OBJ)pocket.o \
 		$(PATH_OBJ)refine.o $(PATH_OBJ)fparams.o \
 		$(PATH_OBJ)fpocket.o $(PATH_OBJ)fpout.o $(PATH_OBJ)writepocket.o \
-		$(PATH_OBJ)write_visu.o $(PATH_OBJ)asa.o\
+		$(PATH_OBJ)write_visu.o $(PATH_OBJ)asa.o $(PATH_OBJ)read_mmcif.o\
 		$(PATH_OBJ)voronoi_lst.o $(PATH_OBJ)clusterlib.o $(QOBJS) $(PATH_OBJ)energy.o \
 		$(PATH_OBJ)topology.o

@@ -128,7 +129,7 @@ MDPOBJ = $(PATH_OBJ)mdpmain.o $(PATH_OBJ)mdpocket.o $(PATH_OBJ)mdpbase.o $(PATH_
 		$(PATH_OBJ)writepdb.o $(PATH_OBJ)memhandler.o $(PATH_OBJ)pocket.o \
 		$(PATH_OBJ)refine.o $(PATH_OBJ)fparams.o \
 		$(PATH_OBJ)fpocket.o $(PATH_OBJ)fpout.o \
-		$(PATH_OBJ)writepocket.o $(PATH_OBJ)write_visu.o $(PATH_OBJ)asa.o \
+		$(PATH_OBJ)writepocket.o $(PATH_OBJ)write_visu.o $(PATH_OBJ)asa.o $(PATH_OBJ)read_mmcif.o\
 		$(PATH_OBJ)voronoi_lst.o $(PATH_OBJ)clusterlib.o $(QOBJS) $(PATH_OBJ)energy.o $(PATH_OBJ)topology.o

 #------------------------------------------------------------
@@ -148,10 +149,7 @@ $(PATH_OBJ)%.o: $(PATH_SRC)%.cpp
 # RULES FOR EXECUTABLES
 #-----------------------------------------------------------

-all: 
-	make qhull
-	make fpocket
-	make mdpocket
+all: qhull $(PROGALL)
 fpocket: qhull 	$(PROGFPOCKET) # $(PATH_BIN)$(CHECK)
 mdpocket: qhull $(PROGMDPOCKET)

--- a/plugins/IRIX6/molfile/avsplugin.so
+++ b/plugins/IRIX6/molfile/avsplugin.so
--- a/plugins/IRIX6/molfile/babelplugin.so
+++ b/plugins/IRIX6/molfile/babelplugin.so
--- a/plugins/IRIX6/molfile/bgfplugin.so
+++ b/plugins/IRIX6/molfile/bgfplugin.so
--- a/plugins/IRIX6/molfile/binposplugin.so
+++ b/plugins/IRIX6/molfile/binposplugin.so
--- a/plugins/IRIX6/molfile/biomoccaplugin.so
+++ b/plugins/IRIX6/molfile/biomoccaplugin.so
--- a/plugins/IRIX6/molfile/brixplugin.so
+++ b/plugins/IRIX6/molfile/brixplugin.so
--- a/plugins/IRIX6/molfile/carplugin.so
+++ b/plugins/IRIX6/molfile/carplugin.so
--- a/plugins/IRIX6/molfile/ccp4plugin.so
+++ b/plugins/IRIX6/molfile/ccp4plugin.so
--- a/plugins/IRIX6/molfile/corplugin.so
+++ b/plugins/IRIX6/molfile/corplugin.so
--- a/plugins/IRIX6/molfile/cpmdplugin.so
+++ b/plugins/IRIX6/molfile/cpmdplugin.so
--- a/plugins/IRIX6/molfile/crdplugin.so
+++ b/plugins/IRIX6/molfile/crdplugin.so
--- a/plugins/IRIX6/molfile/cubeplugin.so
+++ b/plugins/IRIX6/molfile/cubeplugin.so
--- a/plugins/IRIX6/molfile/dcdplugin.so
+++ b/plugins/IRIX6/molfile/dcdplugin.so
--- a/plugins/IRIX6/molfile/dlpolyplugin.so
+++ b/plugins/IRIX6/molfile/dlpolyplugin.so
--- a/plugins/IRIX6/molfile/dsn6plugin.so
+++ b/plugins/IRIX6/molfile/dsn6plugin.so
--- a/plugins/IRIX6/molfile/dxplugin.so
+++ b/plugins/IRIX6/molfile/dxplugin.so
--- a/plugins/IRIX6/molfile/edmplugin.so
+++ b/plugins/IRIX6/molfile/edmplugin.so
--- a/plugins/IRIX6/molfile/fs4plugin.so
+++ b/plugins/IRIX6/molfile/fs4plugin.so
--- a/plugins/IRIX6/molfile/gamessplugin.so
+++ b/plugins/IRIX6/molfile/gamessplugin.so
--- a/plugins/IRIX6/molfile/graspplugin.so
+++ b/plugins/IRIX6/molfile/graspplugin.so
--- a/plugins/IRIX6/molfile/grdplugin.so
+++ b/plugins/IRIX6/molfile/grdplugin.so
--- a/plugins/IRIX6/molfile/gridplugin.so
+++ b/plugins/IRIX6/molfile/gridplugin.so
--- a/plugins/IRIX6/molfile/gromacsplugin.so
+++ b/plugins/IRIX6/molfile/gromacsplugin.so
--- a/plugins/IRIX6/molfile/lammpsplugin.so
+++ b/plugins/IRIX6/molfile/lammpsplugin.so
--- a/plugins/IRIX6/molfile/libmolfile_plugin.a
+++ b/plugins/IRIX6/molfile/libmolfile_plugin.a
--- a/plugins/IRIX6/molfile/libmolfile_plugin.h
+++ b/plugins/IRIX6/molfile/libmolfile_plugin.h
@@ -1,355 +0,0 @@
-#ifndef LIBMOLFILE_PLUGIN_H
-#define LIBMOLFILE_PLUGIN_H
-#include "vmdplugin.h"
-
-#ifdef __cplusplus
-extern "C" {
-#endif
-
-extern int molfile_biomoccaplugin_init(void);
-extern int molfile_biomoccaplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_biomoccaplugin_fini(void);
-extern int molfile_cpmdplugin_init(void);
-extern int molfile_cpmdplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_cpmdplugin_fini(void);
-extern int molfile_psfplugin_init(void);
-extern int molfile_psfplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_psfplugin_fini(void);
-extern int molfile_pdbplugin_init(void);
-extern int molfile_pdbplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_pdbplugin_fini(void);
-extern int molfile_dcdplugin_init(void);
-extern int molfile_dcdplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_dcdplugin_fini(void);
-extern int molfile_babelplugin_init(void);
-extern int molfile_babelplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_babelplugin_fini(void);
-extern int molfile_gromacsplugin_init(void);
-extern int molfile_gromacsplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_gromacsplugin_fini(void);
-extern int molfile_parmplugin_init(void);
-extern int molfile_parmplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_parmplugin_fini(void);
-extern int molfile_crdplugin_init(void);
-extern int molfile_crdplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_crdplugin_fini(void);
-extern int molfile_namdbinplugin_init(void);
-extern int molfile_namdbinplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_namdbinplugin_fini(void);
-extern int molfile_binposplugin_init(void);
-extern int molfile_binposplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_binposplugin_fini(void);
-extern int molfile_graspplugin_init(void);
-extern int molfile_graspplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_graspplugin_fini(void);
-extern int molfile_msmsplugin_init(void);
-extern int molfile_msmsplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_msmsplugin_fini(void);
-extern int molfile_stlplugin_init(void);
-extern int molfile_stlplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_stlplugin_fini(void);
-extern int molfile_cubeplugin_init(void);
-extern int molfile_cubeplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_cubeplugin_fini(void);
-extern int molfile_edmplugin_init(void);
-extern int molfile_edmplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_edmplugin_fini(void);
-extern int molfile_ccp4plugin_init(void);
-extern int molfile_ccp4plugin_register(void *, vmdplugin_register_cb);
-extern int molfile_ccp4plugin_fini(void);
-extern int molfile_dsn6plugin_init(void);
-extern int molfile_dsn6plugin_register(void *, vmdplugin_register_cb);
-extern int molfile_dsn6plugin_fini(void);
-extern int molfile_brixplugin_init(void);
-extern int molfile_brixplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_brixplugin_fini(void);
-extern int molfile_pltplugin_init(void);
-extern int molfile_pltplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_pltplugin_fini(void);
-extern int molfile_raster3dplugin_init(void);
-extern int molfile_raster3dplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_raster3dplugin_fini(void);
-extern int molfile_parm7plugin_init(void);
-extern int molfile_parm7plugin_register(void *, vmdplugin_register_cb);
-extern int molfile_parm7plugin_fini(void);
-extern int molfile_rst7plugin_init(void);
-extern int molfile_rst7plugin_register(void *, vmdplugin_register_cb);
-extern int molfile_rst7plugin_fini(void);
-extern int molfile_tinkerplugin_init(void);
-extern int molfile_tinkerplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_tinkerplugin_fini(void);
-extern int molfile_uhbdplugin_init(void);
-extern int molfile_uhbdplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_uhbdplugin_fini(void);
-extern int molfile_vaspchgcarplugin_init(void);
-extern int molfile_vaspchgcarplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_vaspchgcarplugin_fini(void);
-extern int molfile_vaspposcarplugin_init(void);
-extern int molfile_vaspposcarplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_vaspposcarplugin_fini(void);
-extern int molfile_vaspoutcarplugin_init(void);
-extern int molfile_vaspoutcarplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_vaspoutcarplugin_fini(void);
-extern int molfile_vaspxdatcarplugin_init(void);
-extern int molfile_vaspxdatcarplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_vaspxdatcarplugin_fini(void);
-extern int molfile_vaspxmlplugin_init(void);
-extern int molfile_vaspxmlplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_vaspxmlplugin_fini(void);
-extern int molfile_dlpolyplugin_init(void);
-extern int molfile_dlpolyplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_dlpolyplugin_fini(void);
-extern int molfile_lammpsplugin_init(void);
-extern int molfile_lammpsplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_lammpsplugin_fini(void);
-extern int molfile_vtfplugin_init(void);
-extern int molfile_vtfplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_vtfplugin_fini(void);
-extern int molfile_xyzplugin_init(void);
-extern int molfile_xyzplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_xyzplugin_fini(void);
-extern int molfile_corplugin_init(void);
-extern int molfile_corplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_corplugin_fini(void);
-extern int molfile_moldenplugin_init(void);
-extern int molfile_moldenplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_moldenplugin_fini(void);
-extern int molfile_phiplugin_init(void);
-extern int molfile_phiplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_phiplugin_fini(void);
-extern int molfile_pbeqplugin_init(void);
-extern int molfile_pbeqplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_pbeqplugin_fini(void);
-extern int molfile_grdplugin_init(void);
-extern int molfile_grdplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_grdplugin_fini(void);
-extern int molfile_situsplugin_init(void);
-extern int molfile_situsplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_situsplugin_fini(void);
-extern int molfile_dxplugin_init(void);
-extern int molfile_dxplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_dxplugin_fini(void);
-extern int molfile_spiderplugin_init(void);
-extern int molfile_spiderplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_spiderplugin_fini(void);
-extern int molfile_mapplugin_init(void);
-extern int molfile_mapplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_mapplugin_fini(void);
-extern int molfile_avsplugin_init(void);
-extern int molfile_avsplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_avsplugin_fini(void);
-extern int molfile_fs4plugin_init(void);
-extern int molfile_fs4plugin_register(void *, vmdplugin_register_cb);
-extern int molfile_fs4plugin_fini(void);
-extern int molfile_pqrplugin_init(void);
-extern int molfile_pqrplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_pqrplugin_fini(void);
-extern int molfile_mol2plugin_init(void);
-extern int molfile_mol2plugin_register(void *, vmdplugin_register_cb);
-extern int molfile_mol2plugin_fini(void);
-extern int molfile_gridplugin_init(void);
-extern int molfile_gridplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_gridplugin_fini(void);
-extern int molfile_carplugin_init(void);
-extern int molfile_carplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_carplugin_fini(void);
-extern int molfile_mdfplugin_init(void);
-extern int molfile_mdfplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_mdfplugin_fini(void);
-extern int molfile_gamessplugin_init(void);
-extern int molfile_gamessplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_gamessplugin_fini(void);
-extern int molfile_xsfplugin_init(void);
-extern int molfile_xsfplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_xsfplugin_fini(void);
-extern int molfile_bgfplugin_init(void);
-extern int molfile_bgfplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_bgfplugin_fini(void);
-extern int molfile_xbgfplugin_init(void);
-extern int molfile_xbgfplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_xbgfplugin_fini(void);
-extern int molfile_webpdbplugin_init(void);
-extern int molfile_webpdbplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_webpdbplugin_fini(void);
-extern int molfile_netcdfplugin_init(void);
-extern int molfile_netcdfplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_netcdfplugin_fini(void);
-
-#define MOLFILE_INIT_ALL \
-    molfile_biomoccaplugin_init(); \
-    molfile_cpmdplugin_init(); \
-    molfile_psfplugin_init(); \
-    molfile_pdbplugin_init(); \
-    molfile_dcdplugin_init(); \
-    molfile_babelplugin_init(); \
-    molfile_gromacsplugin_init(); \
-    molfile_parmplugin_init(); \
-    molfile_crdplugin_init(); \
-    molfile_namdbinplugin_init(); \
-    molfile_binposplugin_init(); \
-    molfile_graspplugin_init(); \
-    molfile_msmsplugin_init(); \
-    molfile_stlplugin_init(); \
-    molfile_cubeplugin_init(); \
-    molfile_edmplugin_init(); \
-    molfile_ccp4plugin_init(); \
-    molfile_dsn6plugin_init(); \
-    molfile_brixplugin_init(); \
-    molfile_pltplugin_init(); \
-    molfile_raster3dplugin_init(); \
-    molfile_parm7plugin_init(); \
-    molfile_rst7plugin_init(); \
-    molfile_tinkerplugin_init(); \
-    molfile_uhbdplugin_init(); \
-    molfile_vaspchgcarplugin_init(); \
-    molfile_vaspposcarplugin_init(); \
-    molfile_vaspoutcarplugin_init(); \
-    molfile_vaspxdatcarplugin_init(); \
-    molfile_vaspxmlplugin_init(); \
-    molfile_dlpolyplugin_init(); \
-    molfile_lammpsplugin_init(); \
-    molfile_vtfplugin_init(); \
-    molfile_xyzplugin_init(); \
-    molfile_corplugin_init(); \
-    molfile_moldenplugin_init(); \
-    molfile_phiplugin_init(); \
-    molfile_pbeqplugin_init(); \
-    molfile_grdplugin_init(); \
-    molfile_situsplugin_init(); \
-    molfile_dxplugin_init(); \
-    molfile_spiderplugin_init(); \
-    molfile_mapplugin_init(); \
-    molfile_avsplugin_init(); \
-    molfile_fs4plugin_init(); \
-    molfile_pqrplugin_init(); \
-    molfile_mol2plugin_init(); \
-    molfile_gridplugin_init(); \
-    molfile_carplugin_init(); \
-    molfile_mdfplugin_init(); \
-    molfile_gamessplugin_init(); \
-    molfile_xsfplugin_init(); \
-    molfile_bgfplugin_init(); \
-    molfile_xbgfplugin_init(); \
-    molfile_webpdbplugin_init(); \
-    molfile_netcdfplugin_init(); \
-
-#define MOLFILE_REGISTER_ALL(v, cb) \
-    molfile_biomoccaplugin_register(v, cb); \
-    molfile_cpmdplugin_register(v, cb); \
-    molfile_psfplugin_register(v, cb); \
-    molfile_pdbplugin_register(v, cb); \
-    molfile_dcdplugin_register(v, cb); \
-    molfile_babelplugin_register(v, cb); \
-    molfile_gromacsplugin_register(v, cb); \
-    molfile_parmplugin_register(v, cb); \
-    molfile_crdplugin_register(v, cb); \
-    molfile_namdbinplugin_register(v, cb); \
-    molfile_binposplugin_register(v, cb); \
-    molfile_graspplugin_register(v, cb); \
-    molfile_msmsplugin_register(v, cb); \
-    molfile_stlplugin_register(v, cb); \
-    molfile_cubeplugin_register(v, cb); \
-    molfile_edmplugin_register(v, cb); \
-    molfile_ccp4plugin_register(v, cb); \
-    molfile_dsn6plugin_register(v, cb); \
-    molfile_brixplugin_register(v, cb); \
-    molfile_pltplugin_register(v, cb); \
-    molfile_raster3dplugin_register(v, cb); \
-    molfile_parm7plugin_register(v, cb); \
-    molfile_rst7plugin_register(v, cb); \
-    molfile_tinkerplugin_register(v, cb); \
-    molfile_uhbdplugin_register(v, cb); \
-    molfile_vaspchgcarplugin_register(v, cb); \
-    molfile_vaspposcarplugin_register(v, cb); \
-    molfile_vaspoutcarplugin_register(v, cb); \
-    molfile_vaspxdatcarplugin_register(v, cb); \
-    molfile_vaspxmlplugin_register(v, cb); \
-    molfile_dlpolyplugin_register(v, cb); \
-    molfile_lammpsplugin_register(v, cb); \
-    molfile_vtfplugin_register(v, cb); \
-    molfile_xyzplugin_register(v, cb); \
-    molfile_corplugin_register(v, cb); \
-    molfile_moldenplugin_register(v, cb); \
-    molfile_phiplugin_register(v, cb); \
-    molfile_pbeqplugin_register(v, cb); \
-    molfile_grdplugin_register(v, cb); \
-    molfile_situsplugin_register(v, cb); \
-    molfile_dxplugin_register(v, cb); \
-    molfile_spiderplugin_register(v, cb); \
-    molfile_mapplugin_register(v, cb); \
-    molfile_avsplugin_register(v, cb); \
-    molfile_fs4plugin_register(v, cb); \
-    molfile_pqrplugin_register(v, cb); \
-    molfile_mol2plugin_register(v, cb); \
-    molfile_gridplugin_register(v, cb); \
-    molfile_carplugin_register(v, cb); \
-    molfile_mdfplugin_register(v, cb); \
-    molfile_gamessplugin_register(v, cb); \
-    molfile_xsfplugin_register(v, cb); \
-    molfile_bgfplugin_register(v, cb); \
-    molfile_xbgfplugin_register(v, cb); \
-    molfile_webpdbplugin_register(v, cb); \
-    molfile_netcdfplugin_register(v, cb); \
-
-#define MOLFILE_FINI_ALL \
-    molfile_biomoccaplugin_fini(); \
-    molfile_cpmdplugin_fini(); \
-    molfile_psfplugin_fini(); \
-    molfile_pdbplugin_fini(); \
-    molfile_dcdplugin_fini(); \
-    molfile_babelplugin_fini(); \
-    molfile_gromacsplugin_fini(); \
-    molfile_parmplugin_fini(); \
-    molfile_crdplugin_fini(); \
-    molfile_namdbinplugin_fini(); \
-    molfile_binposplugin_fini(); \
-    molfile_graspplugin_fini(); \
-    molfile_msmsplugin_fini(); \
-    molfile_stlplugin_fini(); \
-    molfile_cubeplugin_fini(); \
-    molfile_edmplugin_fini(); \
-    molfile_ccp4plugin_fini(); \
-    molfile_dsn6plugin_fini(); \
-    molfile_brixplugin_fini(); \
-    molfile_pltplugin_fini(); \
-    molfile_raster3dplugin_fini(); \
-    molfile_parm7plugin_fini(); \
-    molfile_rst7plugin_fini(); \
-    molfile_tinkerplugin_fini(); \
-    molfile_uhbdplugin_fini(); \
-    molfile_vaspchgcarplugin_fini(); \
-    molfile_vaspposcarplugin_fini(); \
-    molfile_vaspoutcarplugin_fini(); \
-    molfile_vaspxdatcarplugin_fini(); \
-    molfile_vaspxmlplugin_fini(); \
-    molfile_dlpolyplugin_fini(); \
-    molfile_lammpsplugin_fini(); \
-    molfile_vtfplugin_fini(); \
-    molfile_xyzplugin_fini(); \
-    molfile_corplugin_fini(); \
-    molfile_moldenplugin_fini(); \
-    molfile_phiplugin_fini(); \
-    molfile_pbeqplugin_fini(); \
-    molfile_grdplugin_fini(); \
-    molfile_situsplugin_fini(); \
-    molfile_dxplugin_fini(); \
-    molfile_spiderplugin_fini(); \
-    molfile_mapplugin_fini(); \
-    molfile_avsplugin_fini(); \
-    molfile_fs4plugin_fini(); \
-    molfile_pqrplugin_fini(); \
-    molfile_mol2plugin_fini(); \
-    molfile_gridplugin_fini(); \
-    molfile_carplugin_fini(); \
-    molfile_mdfplugin_fini(); \
-    molfile_gamessplugin_fini(); \
-    molfile_xsfplugin_fini(); \
-    molfile_bgfplugin_fini(); \
-    molfile_xbgfplugin_fini(); \
-    molfile_webpdbplugin_fini(); \
-    molfile_netcdfplugin_fini(); \
-
-#ifdef __cplusplus
-}
-#endif
-#endif
--- a/plugins/IRIX6/molfile/mapplugin.so
+++ b/plugins/IRIX6/molfile/mapplugin.so
--- a/plugins/IRIX6/molfile/mdfplugin.so
+++ b/plugins/IRIX6/molfile/mdfplugin.so
--- a/plugins/IRIX6/molfile/mol2plugin.so
+++ b/plugins/IRIX6/molfile/mol2plugin.so
--- a/plugins/IRIX6/molfile/moldenplugin.so
+++ b/plugins/IRIX6/molfile/moldenplugin.so
--- a/plugins/IRIX6/molfile/msmsplugin.so
+++ b/plugins/IRIX6/molfile/msmsplugin.so
--- a/plugins/IRIX6/molfile/namdbinplugin.so
+++ b/plugins/IRIX6/molfile/namdbinplugin.so
--- a/plugins/IRIX6/molfile/netcdfplugin.so
+++ b/plugins/IRIX6/molfile/netcdfplugin.so
--- a/plugins/IRIX6/molfile/parm7plugin.so
+++ b/plugins/IRIX6/molfile/parm7plugin.so
--- a/plugins/IRIX6/molfile/parmplugin.so
+++ b/plugins/IRIX6/molfile/parmplugin.so
--- a/plugins/IRIX6/molfile/pbeqplugin.so
+++ b/plugins/IRIX6/molfile/pbeqplugin.so
--- a/plugins/IRIX6/molfile/pdbplugin.so
+++ b/plugins/IRIX6/molfile/pdbplugin.so
--- a/plugins/IRIX6/molfile/phiplugin.so
+++ b/plugins/IRIX6/molfile/phiplugin.so
--- a/plugins/IRIX6/molfile/pltplugin.so
+++ b/plugins/IRIX6/molfile/pltplugin.so
--- a/plugins/IRIX6/molfile/pqrplugin.so
+++ b/plugins/IRIX6/molfile/pqrplugin.so
--- a/plugins/IRIX6/molfile/psfplugin.so
+++ b/plugins/IRIX6/molfile/psfplugin.so
--- a/plugins/IRIX6/molfile/raster3dplugin.so
+++ b/plugins/IRIX6/molfile/raster3dplugin.so
--- a/plugins/IRIX6/molfile/rst7plugin.so
+++ b/plugins/IRIX6/molfile/rst7plugin.so
--- a/plugins/IRIX6/molfile/situsplugin.so
+++ b/plugins/IRIX6/molfile/situsplugin.so
--- a/plugins/IRIX6/molfile/spiderplugin.so
+++ b/plugins/IRIX6/molfile/spiderplugin.so
--- a/plugins/IRIX6/molfile/stlplugin.so
+++ b/plugins/IRIX6/molfile/stlplugin.so
--- a/plugins/IRIX6/molfile/tinkerplugin.so
+++ b/plugins/IRIX6/molfile/tinkerplugin.so
--- a/plugins/IRIX6/molfile/uhbdplugin.so
+++ b/plugins/IRIX6/molfile/uhbdplugin.so
--- a/plugins/IRIX6/molfile/vaspchgcarplugin.so
+++ b/plugins/IRIX6/molfile/vaspchgcarplugin.so
--- a/plugins/IRIX6/molfile/vaspoutcarplugin.so
+++ b/plugins/IRIX6/molfile/vaspoutcarplugin.so
--- a/plugins/IRIX6/molfile/vaspposcarplugin.so
+++ b/plugins/IRIX6/molfile/vaspposcarplugin.so
--- a/plugins/IRIX6/molfile/vaspxdatcarplugin.so
+++ b/plugins/IRIX6/molfile/vaspxdatcarplugin.so
--- a/plugins/IRIX6/molfile/vaspxmlplugin.so
+++ b/plugins/IRIX6/molfile/vaspxmlplugin.so
--- a/plugins/IRIX6/molfile/vtfplugin.so
+++ b/plugins/IRIX6/molfile/vtfplugin.so
--- a/plugins/IRIX6/molfile/webpdbplugin.so
+++ b/plugins/IRIX6/molfile/webpdbplugin.so
--- a/plugins/IRIX6/molfile/xbgfplugin.so
+++ b/plugins/IRIX6/molfile/xbgfplugin.so
--- a/plugins/IRIX6/molfile/xsfplugin.so
+++ b/plugins/IRIX6/molfile/xsfplugin.so
--- a/plugins/IRIX6/molfile/xyzplugin.so
+++ b/plugins/IRIX6/molfile/xyzplugin.so
--- a/Show More
+++ b/Show More
Author	SHA1	Message	Date
ShorkarMael	879ad730a6	data files	2020-08-13 00:54:23 -07:00
ShorkarMael	209f93aa69	Update c-cpp.yml working version for pytest	2020-07-31 09:13:18 +02:00
ShorkarMael	c50e921077	Update c-cpp.yml test	2020-07-31 09:11:00 +02:00
ShorkarMael	a2c1745242	Update c-cpp.yml test	2020-07-31 09:00:40 +02:00
ShorkarMael	877014bd60	Update c-cpp.yml	2020-07-31 08:54:03 +02:00
ShorkarMael	9d11cbb2fb	Update c-cpp.yml test	2020-07-31 08:42:50 +02:00
ShorkarMael	296fb4789c	Update c-cpp.yml test	2020-07-31 00:35:03 +02:00
ShorkarMael	e89a312df2	Update c-cpp.yml python version	2020-07-31 00:28:00 +02:00
ShorkarMael	0d1a74253c	Update c-cpp.yml test	2020-07-31 00:21:43 +02:00
ShorkarMael	f4208748ed	Update c-cpp.yml test	2020-07-31 00:19:04 +02:00
ShorkarMael	b91c92d5b4	Update c-cpp.yml test	2020-07-31 00:11:04 +02:00
ShorkarMael	e191b547dc	Update c-cpp.yml test	2020-07-31 00:05:44 +02:00
ShorkarMael	73ce917ea0	Update c-cpp.yml test	2020-07-30 23:57:19 +02:00
ShorkarMael	10fd5e5cef	Update c-cpp.yml v2	2020-07-30 23:52:22 +02:00
ShorkarMael	b715bec165	Update c-cpp.yml test	2020-07-30 23:51:17 +02:00
ShorkarMael	2a1702fceb	Update c-cpp.yml test	2020-07-30 22:20:37 +02:00
ShorkarMael	28031f4cf8	Update c-cpp.yml 1	2020-07-30 21:11:20 +02:00
ShorkarMael	84af7678e1	Update c-cpp.yml pytest	2020-07-30 21:02:10 +02:00
ShorkarMael	f58b5ffa43	Update c-cpp.yml test	2020-07-30 20:53:11 +02:00
ShorkarMael	1f01eefe25	Update c-cpp.yml test	2020-07-30 20:49:07 +02:00
ShorkarMael	17d63260d5	Update c-cpp.yml Rmv init	2020-07-30 20:02:26 +02:00
ShorkarMael	1572782a39	Update c-cpp.yml source	2020-07-30 19:51:30 +02:00
ShorkarMael	888a6eee19	Update c-cpp.yml test	2020-07-30 19:46:35 +02:00
ShorkarMael	76d21c256b	Update c-cpp.yml init	2020-07-30 19:40:31 +02:00
ShorkarMael	fad1337ad5	Update c-cpp.yml init	2020-07-30 19:37:20 +02:00
ShorkarMael	fce9c66825	Update c-cpp.yml source	2020-07-30 19:31:32 +02:00
ShorkarMael	cffeb8f14d	Update c-cpp.yml conda setup	2020-07-30 19:26:34 +02:00
ShorkarMael	3363536b08	Update c-cpp.yml test	2020-07-30 19:23:28 +02:00
ShorkarMael	267e63050c	Update c-cpp.yml test	2020-07-30 19:18:41 +02:00
ShorkarMael	620f3431c6	Update c-cpp.yml test	2020-07-30 19:09:35 +02:00
ShorkarMael	74471a1123	Update c-cpp.yml conda changes	2020-07-30 19:03:18 +02:00
ShorkarMael	927c988b09	Merge branch 'mmcif' of https://github.com/Discngine/fpocket into mmcif	2020-07-30 08:36:22 -07:00
ShorkarMael	0a92618189	bug fixes for writing	2020-07-30 08:36:06 -07:00
pschmidtke	06e8ee4ab0	update osx version	2020-07-30 11:37:08 +02:00
pschmidtke	9a7a1d321c	shared library update OSX86_64	2020-07-30 11:34:06 +02:00
pschmidtke	f31205a0b8	correct corrupted makefile	2020-07-30 11:29:25 +02:00
Peter Schmidtke	ff35953eb5	Update makefile enabling proper make fpocket	2020-07-30 11:24:05 +02:00
ShorkarMael	1565cc0701	Merge branch 'mmcif' of https://github.com/Discngine/fpocket into mmcif	2020-07-30 02:15:36 -07:00
ShorkarMael	653472798e	writepocket.h upadate	2020-07-30 02:15:31 -07:00
ShorkarMael	bbb138378e	Merge branch 'master' into mmcif	2020-07-29 23:16:44 +02:00
ShorkarMael	0e15bc672d	added a test for multiple chains as ligand	2020-07-29 13:43:09 -07:00
ShorkarMael	521f6a2701	added mmcif doc and multiple chains as ligand	2020-07-29 10:15:23 -07:00
ShorkarMael	faf35bb9c0	added long chain args and update log	2020-07-23 17:18:41 -07:00
ShorkarMael	98fdedb1c5	tests for mmcif added	2020-07-23 09:14:33 -07:00
ShorkarMael	e635a3e359	PYMOL and VMD reading special	2020-07-23 02:07:48 -07:00
ShorkarMael	70917d144b	documentation on writing params	2020-07-22 09:25:31 -07:00
ShorkarMael	5b177bc7bd	write mode selection	2020-07-22 09:14:26 -07:00
ShorkarMael	01b2099469	writing mmcif fonctionnal and separate pockets	2020-07-22 05:16:21 -07:00
ShorkarMael	ae1f26089c	insertion code reading	2020-07-17 05:01:36 -07:00
ShorkarMael	fca9e379c5	longer chain names	2020-07-17 01:18:55 -07:00
ShorkarMael	3ef844937b	take into account 2 letters chain names	2020-07-16 11:31:45 -07:00
ShorkarMael	6b87b664ab	show info	2020-07-16 02:28:30 -07:00
ShorkarMael	81618554df	updated pdbxplugin	2020-07-16 02:12:02 -07:00
ShorkarMael	78a6e541fb	added missing sample	2020-07-15 06:42:38 -07:00
ShorkarMael	4287ca1a27	added file format detection in main	2020-07-15 06:36:21 -07:00
ShorkarMael	d0e25956ab	fatal error fixed	2020-07-13 09:01:34 -07:00
ShorkarMael	62d1a12438	mmcif_reading works but outputs fatal error	2020-07-13 07:58:46 -07:00
ShorkarMael	e82a452044	molfile_plugin src modif	2020-07-08 15:46:15 -07:00
Peter Schmidtke	de94aada19	Merge pull request #51 from Discngine/explicit-pocket Explicit pocket and keep chains	2020-07-08 11:28:54 +02:00
ShorkarMael	858073a4e1	fixed typo and deleted mod 2POR	2020-07-05 11:53:26 -07:00
ShorkarMael	93772970c9	deleted the prints	2020-07-03 17:44:01 -07:00
ShorkarMael	f0e7efa86d	small changes	2020-07-03 17:03:16 -07:00
ShorkarMael	642bc8f12b	reading mmcif with read_mmcif.c	2020-07-03 02:47:32 -07:00
ShorkarMael	e5b2d2d9af	deleted useless print	2020-06-25 09:27:06 -07:00
ShorkarMael	294b1a6e07	added doc ,tests and keep chains	2020-06-25 09:21:45 -07:00
ShorkarMael	70de53b855	params added to desciption	2020-06-25 01:38:16 -07:00
ShorkarMael	df613de93a	chain as a ligand working (pytest included)	2020-06-24 09:54:54 -07:00
ShorkarMael	7f0b864de2	del the chain chose as ligand	2020-06-22 01:48:45 -07:00
ShorkarMael	370a8aa016	first release explicit chain as ligand	2020-06-18 11:57:03 -07:00
Peter Schmidtke	a0eaccea0a	Update c-cpp.yml	2020-06-16 00:00:32 +02:00
Peter Schmidtke	3e96d21c37	Update c-cpp.yml	2020-06-15 23:58:37 +02:00
Peter Schmidtke	e4c728043d	Update c-cpp.yml	2020-06-15 23:56:03 +02:00
Peter Schmidtke	fe4dd1c68f	Update c-cpp.yml	2020-06-15 23:50:03 +02:00
Peter Schmidtke	846465d8c3	adding pytest to github actions lilely not working	2020-06-15 23:48:38 +02:00
Peter Schmidtke	a5c7a69125	Update c-cpp.yml	2020-06-15 23:45:08 +02:00
Peter Schmidtke	6e0d0330f3	install netcdf	2020-06-15 23:43:38 +02:00
Peter Schmidtke	0f3bf034ff	making only fpocket	2020-06-15 23:37:15 +02:00
Peter Schmidtke	32aaabe217	integration of github actions linux and mac builds - without netcdf support for now	2020-06-15 23:34:39 +02:00
pschmidtke	5ae071daf4	adding git attributes	2020-06-15 23:27:22 +02:00
Peter Schmidtke	2bfc2a15a6	Merge pull request #46 from Discngine/testToDelete Test to delete	2020-06-15 23:20:50 +02:00
Peter Schmidtke	2b97e041f7	gitter badge update	2020-06-15 15:49:32 +02:00
ShorkarMael	7766583153	Merge branch 'master' into testToDelete	2020-06-15 02:54:35 -07:00
ShorkarMael	ebcca8a0aa	test in the same function	2020-06-15 02:51:09 -07:00
ShorkarMael	7a334f524a	added a test for long parameter drop chains	2020-06-15 02:26:09 -07:00
ShorkarMael	546c99a41b	fixed the long option for drop chains	2020-06-15 02:12:51 -07:00
ShorkarMael	180e480a4b	fixed the 0 pocket issue	2020-06-14 14:13:44 -07:00
pschmidtke	e22d9ae636	dropping deprecated maintainer from dockerfile	2020-06-14 13:28:54 +02:00
Peter Schmidtke	e2f4513ec8	Merge pull request #49 from Discngine/docker docker file and documentation update	2020-06-13 23:41:11 +02:00
pschmidtke	ed7ff872e4	docker file and documentation update	2020-06-13 23:40:21 +02:00
Peter Schmidtke	db835c175b	trigger build only on PR's on master	2020-06-13 19:45:57 +02:00
Peter Schmidtke	64f94d710a	correction on gitter badge placement	2020-06-13 18:53:43 +02:00
Peter Schmidtke	2d4c972862	adding gitter badge	2020-06-13 18:51:16 +02:00
pschmidtke	bd700f5c2c	adding explicit pocket to test cases	2020-06-13 18:27:10 +02:00
Peter Schmidtke	9b973a7470	Adding build status badges	2020-06-13 18:11:50 +02:00
Peter Schmidtke	933f62c93d	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 18:09:09 +02:00
Peter Schmidtke	fcbad192f1	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 18:06:03 +02:00
Peter Schmidtke	ca599f8be0	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 18:02:43 +02:00
Peter Schmidtke	3f9d19f2dd	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 17:59:08 +02:00
Peter Schmidtke	18b6dd8144	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 17:53:56 +02:00
Peter Schmidtke	2531c98bb4	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 17:48:11 +02:00
Peter Schmidtke	65380b5ecd	Update azure-pipelines.yml for Azure Pipelines	2020-06-13 17:45:51 +02:00
Peter Schmidtke	246181b712	adding conda pytest to Pipeline	2020-06-13 17:34:31 +02:00
Peter Schmidtke	e1ad76a8a7	installing netcdf dependency	2020-06-13 17:30:59 +02:00
Peter Schmidtke	e99e1574ea	Set up CI with Azure Pipelines [skip ci]	2020-06-13 17:24:06 +02:00
ShorkarMael	23ff71386e	documentation update with delete chains	2020-06-12 08:21:13 -07:00
Peter Schmidtke	dbe7470906	Update issue templates	2020-06-12 11:33:44 +02:00
ShorkarMael	ea2dfc4960	test 2P0R	2020-06-11 06:16:47 -07:00
ShorkarMael	cd84135740	Merge branch 'master' into testToDelete	2020-06-11 05:32:46 -07:00
ShorkarMael	110f92f8b5	droping multiple chains	2020-06-11 05:09:34 -07:00
Peter Schmidtke	587003c60a	Merge pull request #45 from Discngine/testing Testing	2020-06-09 23:00:38 +02:00
ShorkarMael	fe804441c9	deletes one chain and find pockets works	2020-06-09 07:28:09 -07:00
ShorkarMael	8b1e011254	delete 1 selected chain still has bugs	2020-06-08 16:51:26 -07:00
ShorkarMael	35d3f17520	Merge branch 'testToDelete' of https://github.com/Discngine/fpocket into testToDelete	2020-06-07 07:37:04 -07:00
ShorkarMael	39a447bac6	test1	2020-06-07 07:36:58 -07:00
ShorkarMael	6a54364b67	test	2020-06-02 09:26:03 -07:00