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In this tutorial we will provide you with guided examples for identification of key NOEs for a two-state eNOE calculation. Keep in mind that listed approach can be generalized to any other type of calculation.

In summary, our approach consists of following steps:
# We extract all long range NOEs 
# For each long range NOE we run a two-state structure calculation missing this particular NOE
# We evaluate structure calculations in terms of target function and correlations (using PDBcor) 

==== Software installation ====

This tutorial requires following software:
# CYANA
# Python3
# PDBcor. In case if PDBcor is not yet installed, please go to this [https://github.com/dzmitryashkinadze/PDBCor link] and follow installation instructions. Later we will refer to the PDBcor installation path as ''PATH/To/PDBcor''

==== Data preparation ====

Please follow the following steps:
# Download the [[Media:KeyNOE_demo.zip|demo data]].
# Unpack the demo data

==== Execution ====

We recommend to use parallel computation for the execution as it will significantly reduce the total running time. 

Please follow the following steps carefully (exact Linux commands are given below; you may copy them to a terminal):

First, run the series of two-state structure calculations:
 cyana RUN.cya

Then, activate the PDBcor environment:
 source '''PATH/To/PDBcor'''/venv/bin/activate

Then, run the analysis of the two-state structures:
 cyana ANALYSE.cya

Finally, collect results:
 cyana STAT_COLLECT.cya

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