Propka

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(Examples)
(Example Pymol Script)
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cd C:/Users/tlinnet/Documents/My Dropbox/Speciale/5NT-project/Mutant-construct/predict_reactivity/propka
 
cd C:/Users/tlinnet/Documents/My Dropbox/Speciale/5NT-project/Mutant-construct/predict_reactivity/propka
  
### If you have the script in your working directory the
 
#run ./propka.py
 
### You can also make the script general available. Put it into your python path. Ex: C:\Program Files (x86)\PyMOL\PyMOL\modules Then do instead:
 
 
import propka
 
import propka
  
Line 143: Line 140:
 
# PDBID: is used as the 4 number/letter pdb code, when invoking source=ID.
 
# PDBID: is used as the 4 number/letter pdb code, when invoking source=ID.
 
</syntaxhighlight>
 
</syntaxhighlight>
 +
 
== Mutagenesis analysis ==
 
== Mutagenesis analysis ==
 
This script was developed with the intention of making analysis of possible mutants easier. For example, the reactivity of Cysteines in FRET maleimide labelling is determined by the fraction of the Cysteine residue which is negatively charged (C-). This fraction is related to its pKa value and the pH of the buffer: f(C-)=1/(10(pK-pH)+1). So, one would be interested in having the lowest possible pKa value as possible. Ideally lower than the pH of the buffer. To analyse where to make the best mutant in your protein, you could do the following for several residues. We do the mutagenesis in the command line, since we then could loop over the residues in the protein.
 
This script was developed with the intention of making analysis of possible mutants easier. For example, the reactivity of Cysteines in FRET maleimide labelling is determined by the fraction of the Cysteine residue which is negatively charged (C-). This fraction is related to its pKa value and the pH of the buffer: f(C-)=1/(10(pK-pH)+1). So, one would be interested in having the lowest possible pKa value as possible. Ideally lower than the pH of the buffer. To analyse where to make the best mutant in your protein, you could do the following for several residues. We do the mutagenesis in the command line, since we then could loop over the residues in the protein.

Revision as of 20:53, 2 December 2011

Contents

Author and Acknowledgement

This pymol script is made by Troels Emtekær Linnet
propka.py contact and relies on the result from the propka server

The PROPKA method is developed by the Jensen Research Group , Department of Chemistry, University of Copenhagen.

Introduction

This script can fetch the pka values for a protein from the propka server. The "propka" function downloads the results and processes them.
It also automatically writes a pymol command file and let pymol execute it. This command file make pka atoms, rename them, label them and color them according to the pka value.

If you put the mechanize folder and the propka.py script somewhere in your pymol search path, then getting the pka values is made super easy. By the way, did you know, that you don't have to prepare the .pdb file by adding/removing hydrogens? The propka server uses its own internal hydrogen placement algorithm.

import propka
fetch 4ins, async=0
propka

If there is no web connection, it is possible to process a result file from a previous run or from a downloaded propka webpage result. This can be a handsome feature in a teaching/seminar situation, since it speeds up the pymol result or that an available web connection can be doubtful. Just point to the .pka file: Remember the dot "." which means "current directory".

import propka
load 4ins.pdb
propka pkafile=./Results_propka/4ins"LOGTIME".pka, resi=18.25-30, resn=cys

The last possibility, is just to ask for the pka values of a recognized PDB id. This is done with the "getpropka" function.

import propka
getpropka source=ID, PDBID=4ake, logtime=_, showresult=yes

Dependency of python module: mechanize

The script needs mechanize to run. The module is included in the project, Pymol-script-repo.

  1. Go to: http://wwwsearch.sourceforge.net/mechanize/download.html
  2. Download mechanize-0.2.5.zip. http://pypi.python.org/packages/source/m/mechanize/mechanize-0.2.5.zip
  3. Extract to .\mechanize-0.2.5 then move the in-side folder "mechanize" to your folder with propka.py. The rest of .\mechanize-0.2.5 you don't need.

Examples

### Point to your directory with the script.
#cd /homes/linnet/Documents/Speciale/5NT-project/Mutant-construct/predict_reactivity/propka
cd C:/Users/tlinnet/Documents/My Dropbox/Speciale/5NT-project/Mutant-construct/predict_reactivity/propka
 
import propka
 
fetch 4ins, async=0
propka        OR
propka 4ins   OR
propka 4ins, resi=19.20, resn=ASP.TYR, logtime=_, verbose=yes
 
import propka
fetch 1hp1, async=0
propka molecule=1hp1, chain=A, resi=305-308.513, resn=CYS, logtime=_
 
import propka
getpropka source=ID, PDBID=4ins, logtime=_, server_wait=3.0, verbose=yes, showresult=yes

pka atoms are created and renamed for their pka value. That makes it easy to "click" the atom in pymol and instantly see the pka value.

The atoms b value are also altered to the pka value, and the atoms are then spectrum colored from pka=0-14.

The pka value of 99.9 represent a di-sulphide bond, and is colored gold and the sphere size is set a little bigger.

If one wants to see the specified result, the logfile ./Results_propka/_Results.log saves the link to the propka server. Here one can see in an interactive Jmol appp, the interactions to the pka residues.

Example Pymol Script

### Point to your directory with your pdb file and where to save the results
#cd /homes/linnet/Documents/Speciale/5NT-project/Mutant-construct/predict_reactivity/propka
cd C:/Users/tlinnet/Documents/My Dropbox/Speciale/5NT-project/Mutant-construct/predict_reactivity/propka
 
import propka
 
### The fastest method is just to write propka. Then the last pymol molecule is assumed and send to server. verbose=yes makes the script gossip mode.
fetch 4ins, async=0
propka
#fetch 1hp1, async=0
#propka logtime=_, resi=5-10.20-30, resn=CYS.ATP.TRP, verbose=yes
 
### Fetch 4ins from web. async make sure, we dont execute script before molecule is loaded. The resi and resn prints the interesting results right to command line.
#fetch 4ins, async=0
#propka chain=*, resi=5-10.20-30, resn=ASP.CYS, logtime=_
 
### If there is no web connection, one can process a local .pka file. Either from a previous run or from a downloaded propka webpage result.
### Then run and point to .pka file with: pkafile=./Results_propka/pkafile.pka Remember the dot "." in the start, to make it start in the current directory.
#load 4ins.pdb
#propka pkafile=./Results_propka/4ins_.pka, resi=18.25-30, resn=cys,
 
### Some more examples. This molecule has 550 residues, so takes a longer time. We select to run the last molecule, by writing: molecule=1hp1
#fetch 4ins, async=0
#fetch 1hp1, async=0
#propka molecule=1hp1, chain=A, resi=300-308.513, resn=CYS.ATP.TRP, logtime=_, verbose=no, showresult=no
#propka molecule=1hp1, pkafile=./Results_propka/1hp1_.pka, verbose=yes

Input paramaters

############################################Input parameters: propka############################################
############# The order of input and changable things:
propka(molecule="NIL",chain="*",resi="0",resn="NIL",method="upload",logtime=time.strftime("%m%d",time.localtime()),server_wait=3.0,version="v3.1",verbose="no",showresult="no",pkafile="NIL")
# method : method=upload is default. This sends .pdb file and request result from propka server.
## method=file will only process a manual .pka file, and write a pymol command file. No use of mechanize.
## If one points to an local .pka file, then method is auto-changed to method=file. This is handsome in off-line environment, ex. teaching or seminar.
# pkafile: Write the path to .pka file. Ex: pkafile=./Results_propka/4ins_.pka
# molecule : name of the molecule. Ending of file is assumed to be .pdb
# chain : which chains are saved to file, before molecule file is send to server. Separate with "." Ex: chain=A.b
# resi : Select by residue number, which residues should be printed to screen and saved to the log file: /Results_propka/_Results.log.
## Separate with "." or make ranges with "-". Ex: resi=35.40-50
# resn : Select by residue name, which residues should be printed to screen and saved to the log file: /Results_propka/_Results.log.
## Separate with "." Ex: resn=cys.tyr
# logtime : Each execution give a set of files with the job id=logtime. If logtime is not provided, the current time is used.
## Normal it usefull to set it empty. Ex: logtime=_
# verbose : Verbose is switch, to turn on messages for the mechanize section. This is handsome to see how mechanize works, and for error searching.
# showresult : Switch, to turn on all results in pymol command window. Ex: showresult=yes
# server_wait=10.0 is default. This defines how long time between asking the server for a result. Set no lower than 3 seconds.
# version=v3.1 is default. This is what version of propka which would be used.
## Possible: 'v3.1','v3.0','v2.0'. If a newer version is available than the current v3.1, a error message is raised to make user update the script.
############################################Input parameters: getpropka############################################
############# The order of input and changable things:
getpropka(PDB="NIL",chain="*",resi="0",resn="NIL",source="upload",PDBID="",logtime=time.strftime("%Y%m%d%H%M%S",time.localtime()),server_wait=3.0,version="v3.1",verbose="no",showresult="no")
# PDB: points the path to a .pdb file. This is auto-set from propka function.
# source : source=upload is default and is set at the propka webpage.
# source=ID, PDBID=4ake , one can print to the command line, the pka value for any official pdb ID. No files are displayed in pymol.
# PDBID: is used as the 4 number/letter pdb code, when invoking source=ID.

Mutagenesis analysis

This script was developed with the intention of making analysis of possible mutants easier. For example, the reactivity of Cysteines in FRET maleimide labelling is determined by the fraction of the Cysteine residue which is negatively charged (C-). This fraction is related to its pKa value and the pH of the buffer: f(C-)=1/(10(pK-pH)+1). So, one would be interested in having the lowest possible pKa value as possible. Ideally lower than the pH of the buffer. To analyse where to make the best mutant in your protein, you could do the following for several residues. We do the mutagenesis in the command line, since we then could loop over the residues in the protein.

fetch 1ohr, async=0
create 1ohrB3C, 1ohr
hide everything, all
show cartoon, 1ohrB3C
 
cmd.wizard("mutagenesis")
cmd.do("refresh_wizard")
# To get an overview over the wizard API:
for i in dir(cmd.get_wizard()): print i
 
# lets mutate chain B residue 3 to CYS. (1ohrB3C)
cmd.get_wizard().set_mode("CYS")
cmd.get_wizard().do_select("/1ohrB3C//B/3")
 
# Select the first rotamer, which is most probable
cmd.frame(1)
 
# Apply the mutation
cmd.get_wizard().apply()
# Close wizard
cmd.set_wizard("done")
#OR cmd.wizard(None) 
import propka
propka resi=3
zoom /1ohrB3C//B/3

So, in a loop with defined residues, this could look like the following code. Note, now we are quite happy for the result log file, since it collects the pka for the mutants.

To only loop over surface residues, you might want to find these with the script FindSurfaceResidues.

fetch 1ohr, async=0
import propka
import surfaceatoms
hide everything, all
 
### We make it in python blocks, so pymol don't speed ahead.
python
### Se version 2 of script: http://www.pymolwiki.org/index.php/FindSurfaceResidues
# When we import a module in python, the namespace is normally: module.function  
resis = surfaceatoms.surfaceatoms(cutoff=10.0)
# We dont wan't to kill the server by sending hundreds of requests. So we select some few.
resis = [resis[10],resis[20],resis[30]]
for resi in resis:
	newname="1ohr%s%sC"%(resi[0],resi[1])
	cmd.create(newname,"1ohr")
	cmd.show("cartoon","1ohr%s%sC"%(resi[0],resi[1]))
	cmd.wizard("mutagenesis")
	cmd.do("refresh_wizard")
	cmd.get_wizard().set_mode("CYS")
	selection="/%s//%s/%s"%(newname,resi[0],resi[1])
	cmd.get_wizard().do_select(selection)
	cmd.frame(1)
	cmd.get_wizard().apply()
	cmd.set_wizard("done")
	# When we import a module in python, the namespace is normally: module.function  
	# And we see, that propka expect resi to be in "str" format.
	# And we don't want the logtime function
	propka.propka(resi="%s"%resi[1],logtime="")
	selection="/%s//%s/%s"%(newname,resi[0],resi[1])
	cmd.select("Mutation%s%s"%(resi[0],resi[1]),"byres %s"%(selection))
	print resi
python end
cmd.disable("all")
cmd.enable("1ohr")
cmd.zoom("1ohr")
cmd.show("cartoon","1ohr")
print resis
print("Number of surface mutations: %s"%len(resis))
print("Number of residues in protein: %s"%cmd.count_atoms("1ohr and name CA"))

A little warning though. You need to be carefull about the rotamer you're choosing. It can happen that the first rotamer ends up being in physically non-reasonable contact distance to other residues, so atoms become overlayed. Also, the mutagenesis wizard can have the funny habit of sometimes not adding hydrogens to terminal -C or -N after mutating a residue.

Scan a range of proteins

Could be done with this script

from pymol import cmd
import os
os.chdir("/homes/YOU/path")
 
cmd.bg_color("white")
cmd.set("auto_zoom","off")
 
import propka
results = []
python
#resis = [["1DSB","*","30"],["1ERT","*","32"],["2TRX","*","32"],["2TRX","*","35"],["1EGO","*","11"],["1EGO","*","14"],["1MEK","*","36"],["1IUE","*","283"],
#["1PPO","*","25"],["1MEG","*","25"],["1QLP","*","232"]]
resis = [["1DSB","*","30"],["1ERT","*","32"]]
 
for p,c,r in resis:
	cmd.fetch(p,async="0")
	cmd.refresh()
	pkavalues = propka.propka(molecule=p,chain=c,resi=r,logtime="",makebonds="no")
	results.append(pkavalues)
	cmd.refresh()
python end
 
python
for p,c,r in resis:
	cmd.enable("%s"%(p))
	cmd.show_as("cartoon","%s"%(p))
	cmd.select("%s%s"%(p,r),"byres (%s and chain %s and resi %s and resn CYS)"%(p,c,r))
	cmd.show("sticks","%s%s"%(p,r))
python end
cmd.zoom("all")

Python Code

The code can be downloaded fast from here http://tinyurl.com/pymolpropka.

  1. wget http://tinyurl.com/pymolpropka
  2. mv pymolpropka propka.py
#-------------------------------------------------------------------------------
# Name:		propka for pymol
# Purpose:	To fetch and display the pka values for protein of intetest
#
# Author:	Troels E. Linnet
#
# Created:	14/08/2011
# Copyright:	(c) Troels E. Linnet 2011
# Contact:	tlinnet snabela gmail dot com
# Licence:	Free for all
#
# Download:	http://tinyurl.com/pymolpropka
#
#-------------------------------------------------------------------------------
"""
	    The PROPKA method is developed by the
		  Jensen Research Group
		 Department of Chemistry
		University of Copenhagen
 
	Please cite these references in publications:
Hui Li, Andrew D. Robertson, and Jan H. Jensen
"Very Fast Empirical Prediction and Interpretation of Protein pKa Values"
Proteins, 2005, 61, 704-721.
 
Delphine C. Bas, David M. Rogers, and Jan H. Jensen
"Very Fast Prediction and Rationalization of pKa Values for Protein-Ligand Complexes"
Proteins, 2008, 73, 765-783.
 
Mats H.M. Olsson, Chresten R. Soendergard, Michal Rostkowski, and Jan H. Jensen
"PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa predictions"
Journal of Chemical Theory and Computation, 2011 7 (2), 525-537
 
Chresten R. Soendergaard, Mats H.M. Olsson, Michaz Rostkowski, and Jan H. Jensen
"Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values"
Journal of Chemical Theory and Computation, 2011 in press
"""
#-------------------------------------------------------------------------------
# The script needs mechanize to run.
# On windows, it is not easy to make additional modules available for pymol. So put in into your working folder.
#1)The easy manual way:
#a)Go to: http://wwwsearch.sourceforge.net/mechanize/download.html
#b)Download mechanize-0.2.5.zip. http://pypi.python.org/packages/source/m/mechanize/mechanize-0.2.5.zip
#c)Extract to .\mechanize-0.2.5 then move the in-side folder "mechanize" to your folder with propka.py. The rest of .\mechanize-0.2.5 you don't need.
#You can also see other places where you could put the "mechanize" folder. Write this in pymol to see the paths where pymol is searching for "mechanize"
# import sys; print(sys.path)
 
#-------------------------------------------------------------------------------
"""
Example for pymol script to start the functions. For example: trypropka.pml
Execute with pymol or start pymol and: File->Run->trypropka.pml
##############################################################################################################################################################################################################################
 
### Point to your directory with your pdb file and where to save the results
#cd /homes/linnet/Documents/Speciale/5NT-project/Mutant-construct/predict_reactivity/propka
cd C:/Users/tlinnet/Documents/My Dropbox/Speciale/5NT-project/Mutant-construct/predict_reactivity/propka
 
### If you have the script in your working directory the
#run ./propka.py
### You can also make the script general available. Put it into your python path. Ex: C:\Program Files (x86)\PyMOL\PyMOL\modules Then do instead:
import propka
 
### The fastest method is just to write propka. Then the last pymol molecule is assumed and send to server. verbose=yes makes the script gossip mode.
fetch 4ins, async=0
propka
#fetch 1hp1, async=0
#propka logtime=_, resi=5-10.20-30, resn=CYS.ATP.TRP, verbose=yes
 
### Fetch 4ins from web. async make sure, we dont execute script before molecule is loaded. The resi and resn prints the interesting results right to command line.
#fetch 4ins, async=0
#propka chain=*, resi=5-10.20-30, resn=ASP.CYS, logtime=_
 
### If there is no web connection, one can process a local .pka file. Either from a previous run or from a downloaded propka webpage result.
### Then run and point to .pka file with: pkafile=./Results_propka/pkafile.pka Remember the dot "." in the start, to make it start in the current directory.
#load 4ins.pdb
#propka pkafile=./Results_propka/4ins_.pka, resi=18.25-30, resn=cys,
 
### Some more examples. This molecule has 550 residues, so takes a longer time. We select to run the last molecule, by writing: molecule=1hp1
#fetch 4ins, async=0
#fetch 1hp1, async=0
#propka molecule=1hp1, chain=A, resi=300-308.513, resn=CYS.ATP.TRP, logtime=_, verbose=no, showresult=no
#propka molecule=1hp1, pkafile=./Results_propka/1hp1_.pka, verbose=yes
 
### One can also just make a lookup for a protein. Use function: getpropka
### Note. This does only print the result to the pymol command line
#getpropka source=ID, PDBID=4ake, logtime=_, showresult=yes
#getpropka source=ID, PDBID=4ins, logtime=_, server_wait=10.0, verbose=yes, showresult=no
############################################Input parameters: propka############################################
############# The order of input and changable things:
############# propka(molecule="NIL",chain="*",resi="0",resn="NIL",method="upload",logtime=time.strftime("%m%d",time.localtime()),server_wait=3.0,version="v3.1",verbose="no",showresult="no",pkafile="NIL")
# method : method=upload is default. This sends .pdb file and request result from propka server.
## method=file will only process a manual .pka file, and write a pymol command file. No use of mechanize.
## If one points to an local .pka file, then method is auto-changed to method=file. This is handsome in off-line environment, ex. teaching or seminar.
# pkafile: Write the path to .pka file. Ex: pkafile=./Results_propka/4ins_.pka
# molecule : name of the molecule. Ending of file is assumed to be .pdb
# chain : which chains are saved to file, before molecule file is send to server. Separate with "." Ex: chain=A.b
# resi : Select by residue number, which residues should be printed to screen and saved to the log file: /Results_propka/_Results.log.
## Separate with "." or make ranges with "-". Ex: resi=35.40-50
# resn : Select by residue name, which residues should be printed to screen and saved to the log file: /Results_propka/_Results.log.
## Separate with "." Ex: resn=cys.tyr
# logtime : Each execution give a set of files with the job id=logtime. If logtime is not provided, the current time is used.
## Normal it usefull to set it empty. Ex: logtime=_
# verbose : Verbose is switch, to turn on messages for the mechanize section. This is handsome to see how mechanize works, and for error searching.
# showresult : Switch, to turn on all results in pymol command window. Ex: showresult=yes
# server_wait=10.0 is default. This defines how long time between asking the server for a result. Set no lower than 3 seconds.
# version=v3.1 is default. This is what version of propka which would be used.
## Possible: 'v3.1','v3.0','v2.0'. If a newer version is available than the current v3.1, a error message is raised to make user update the script.
############################################Input parameters: getpropka############################################
############# The order of input and changable things:
############# getpropka(PDB="NIL",chain="*",resi="0",resn="NIL",source="upload",PDBID="",logtime=time.strftime("%Y%m%d%H%M%S",time.localtime()),server_wait=3.0,version="v3.1",verbose="no",showresult="no")
# PDB: points the path to a .pdb file. This is auto-set from propka function.
# source : source=upload is default and is set at the propka webpage.
# source=ID, PDBID=4ake , one can print to the command line, the pka value for any official pdb ID. No files are displayed in pymol.
# PDBID: is used as the 4 number/letter pdb code, when invoking source=ID.
 
##############################################################################################################################################################################################################################
"""
try: from pymol import cmd; runningpymol='yes'
except: runningpymol='no'; pass
import time, platform, os
 
def propka(molecule="NIL",chain="*",resi="0",resn="NIL",method="upload",logtime=time.strftime("%m%d",time.localtime()),server_wait=3.0,version="v3.1",verbose="no",showresult="no",pkafile="NIL",makebonds="yes"):
	Script_Version="20110823"
	### First we have to be sure, we give reasonable arguments
	if pkafile!="NIL":
		method='file'
	assert method in ['upload', 'file'], "'method' has to be either: method=upload or method=file"
	### If molecule="all", then try to get the last molecule
	##assert molecule not in ['NIL'], "You always have to provide molecule name. Example: molecule=4ins"
	if molecule=="NIL":
		assert len(cmd.get_names())!=0, "Did you forget to load a molecule? There are no objects in pymol."
		molecule=cmd.get_names()[-1]
	### To print out to screen for selected residues. Can be separated with "." or make ranges with "-". Example: resi="4-8.10"
	if resi != "0": resi_range = ResiRange(resi)
	else: resi_range=[]
	### Also works for residue names. They are all converted to bigger letters. Example: resn="cys.Tyr"
	if resn != "NIL": resn_range = ResnRange(resn)
	else: resn_range = resn
	### Make chain range, and upper case.
	chain = ChainRange(chain)
	### Make result directory. We also the absolut path to the new directory.
	Newdir = createdirs()
	if method=="upload":
		### We try to load mechanize. If this fail, one can always get the .pka file manual and the run: method=file
		try: import mechanize; importedmechanize='yes'
		except ImportError: print("Import error. Is a module missing?"); print(sys.exc_info()); print("Look if missing module is in your python path\n%s")%sys.path;importedmechanize='no'; import mechanize
		### The name for the new molecule
		newmolecule = "%s%s"%(molecule,logtime)
		### Create the new molecule from original loaded and for the specified chains. Save it, and disable the old molecule.
		cmd.create("%s"%newmolecule, "%s and chain %s"%(molecule,chain))
		cmd.save("%s%s.pdb"%(Newdir,newmolecule), "%s"%newmolecule)
		cmd.disable("%s"%molecule)
		if molecule=="all": cmd.enable("%s"%molecule); cmd.show("cartoon", "%s"%molecule)
		### Let the new molecule be shown in cartoon.
		cmd.hide("everything", "%s"%newmolecule)
		cmd.show("cartoon", "%s"%newmolecule)
		### Make the absolut path to the newly created .pdb file.
		PDB="%s%s.pdb"%(Newdir,newmolecule);source="upload"; PDBID=""
		### Request server, and get the absolut path to the result file.
		pkafile = getpropka(PDB,chain,resi,resn,source,PDBID,logtime,server_wait,version,verbose,showresult)
		### Open the result file and put in into a handy list.
		list_results,ligands_results = importpropkaresult(pkafile)
		### Now we check if the script is actually the newest one.
		Web_Version,Script_Version=checkversion(Script_Version,verbose)
		if float(Web_Version) > float(Script_Version):
			print('\n\n####################################\nWarning: The author has updated the pymol propka script.\nPresent: %s > Script: %s \nThe new script is available at "http://pymolwiki.org/index.php/Propka" or "http://tinyurl.com/pymolpropka"\n####################################\n\n'%(Web_Version,Script_Version))
	if method=="file":
		assert pkafile not in ['NIL'], "You have to provide path to file. Example: pkafile=./Results_propka/4ins_2011.pka"
		assert ".pka" in pkafile, 'The propka result file should end with ".pka" \nExample: pkafile=./Results_propka/4ins_2011.pka \npkafile=%s'%(pkafile)
		### The name for the molecule we pass to the writing script of pymol commands
		newmolecule = "%s"%molecule
		cmd.hide("everything", "%s"%newmolecule)
		cmd.show("cartoon", "%s"%newmolecule)
		### We open the result file we have got in the manual way and put in into a handy list.
		list_results,ligands_results = importpropkaresult(pkafile)
		### Then we print the interesting residues to the screen.
		printpropkaresult(list_results, resi, resi_range, resn, resn_range, showresult, ligands_results)
	### Now create the pymol command file. This should label the protein. We get back the absolut path to the file, so we can execute it.
	result_pka_pymol_name = writepymolcmd(newmolecule,pkafile,verbose,makebonds)
	### Now run our command file. But only if we are running pymol.
	if runningpymol=='yes': cmd.do("run %s"%result_pka_pymol_name)
	##if runningpymol=='yes': cmd.do("@%s"%result_pka_pymol_name)
	return(list_results)
if runningpymol !='no': cmd.extend("propka",propka)
 
def getpropka(PDB="NIL",chain="*",resi="0",resn="NIL",source="upload",PDBID="",logtime=time.strftime("%Y%m%d%H%M%S",time.localtime()),server_wait=3.0,version="v3.1",verbose="no",showresult="no"):
	try: import mechanize; importedmechanize='yes'
	except ImportError: print("Import error. Is a module missing?"); print(sys.exc_info()); print("Look if missing module is in your python path \n %s"%sys.path);importedmechanize='no'
	propka_v_201108 = 3.1
	url = "http://propka.ki.ku.dk/"
	assert version in ['v2.0', 'v3.0', 'v3.1'], "'version' has to be either: 'v2.0', 'v3.0', 'v3.1'"
	assert source in ['ID', 'upload', 'addr', 'input_file'], "'source' has to be either: 'ID', 'upload', 'addr', 'input_file'"
	if source=="upload": assert PDB not in ['NIL'], "You always have to provide PDB path. Example: PDB=.\Results_propka\4ins2011.pdb"
	if source=="ID": assert len(PDBID)==4 , "PDBID has to be 4 characters"
	### To print out to screen for selected residues. Can be separated with "." or make ranges with "-". Example: resi="4-8.10"
	if resi != "0": resi_range = ResiRange(resi)
	else: resi_range=[]
	### Also works for residue names. They are all converted to bigger letters. Example: resn="cys.Tyr"
	if resn != "NIL": resn_range = ResnRange(resn)
	else: resn_range = resn
	### Start the browser
	br = mechanize.Browser()
	### We pass to the server, that we are not a browser, but this python script. Can be used for statistics at the propka server.
	br.addheaders = [('User-agent', 'pythonMechanizeClient')]
	### To turn on debugging messages
	##br.set_debug_http(True)
	### To open the start page.
	page_start = br.open(url)
	read_start = page_start.read()
	if verbose == 'yes': print(br.title()); print(br.geturl())
	### To get available forms
	page_forms = [f.name for f in br.forms()]
	if verbose == 'yes': print(page_forms)
	### Select first form
	br.select_form(name=page_forms[0])
	## Print the current selected form, so we see that we values we start with.
	if verbose == 'yes': print(br.form)
	### Print the parameters of the 'version' RadioControl button and current value
	if verbose == 'yes': print(br.find_control(name='version')), br.find_control(name='version').value
	### This is to check, that the current script is "up-to-date".
	propka_v_present = float(br.find_control(name='version').value[0].replace('v',''))
	if propka_v_present > propka_v_201108:
 		raise UserWarning('\nNew version of propka exist.\nCheck/Update your script.\nPresent:v%s > Script:v%s'%(propka_v_present,propka_v_201108))
	### Change the parameters of the 'version' radio button and then reprint the new value. Input has to be in a list [input].
	br.form['version'] = [version]
	if verbose == 'yes': print(br.find_control(name='version').value)
	### Print the parameters of the 'source' RadioControl button and current value
	if verbose == 'yes': print(br.find_control(name='source'), br.find_control(name='source').value)
	### Change the parameters of the 'source' radio button and then reprint the new value. Input has to be in a list [input].
	br.form['source'] = [source]
	if verbose == 'yes': print(br.find_control(name='source').value)
	### This step was the must strange and took a long time. For finding the information and the double negative way.
	### One have to enable the pdb button. Read more here: http://wwwsearch.sourceforge.net/old/ClientForm/ ("# All Controls may be disabled.....)
	PDBID_control = br.find_control("PDBID")
	PDB_control = br.find_control("PDB")
	if verbose == 'yes': print(PDBID_control.disabled, PDB_control.disabled)
	if source == "ID": PDBID_control.disabled=False; PDB_control.disabled=True
	if source == "upload": PDBID_control.disabled=True; PDB_control.disabled=False
	if verbose == 'yes': print(PDBID_control.disabled, PDB_control.disabled)
	### We create the result dir, and take with us the 'path' to the result dir.
	Newdir = createdirs()
	### Open all the files, and assign them.
	if source == "upload": filename = PDB
	if source == "ID": filename = PDBID
	files = openfiles(Newdir, filename, logtime, source)
	result_pka_file=files[0];result_input_pka_file=files[1];result_log=files[2];filepath=files[3];result_pka_pkafile=files[4];result_pka_file_stripped=files[5];result_pka_file_bonds=files[6]
	## Print the parameters of the 'PDBID' TextControl button and current value
	if source == "ID" and verbose == 'yes': print(br.find_control(name='PDBID')); print(br.find_control(name='PDBID').value)
	## Change the parameters of the 'PDBID' TextControl and then reprint the new value. Input has just to be a string.
	if source == "ID": br.form["PDBID"] = PDBID
	if source == "ID" and verbose == 'yes': print(br.find_control(name='PDBID').value)
	## Print the parameters of the 'PDB' TextControl button and current value
	if source == "upload" and verbose == 'yes': print(br.find_control(name='PDB')); print(br.find_control(name='PDB').value)
	## Change the parameters of the 'PDB' FileControl and then reprint the new value. Input has just to be a string.
	if source == "upload": PDBfilename=PDB; PDBfilenamepath=PDB
	if source == "upload": br.form.add_file(open(PDBfilename), 'text/plain', PDBfilenamepath, name='PDB')
	if source == "upload" and verbose == 'yes': print(br.find_control(name='PDB')); print(br.find_control(name='PDB').value)
	## Now reprint the current selected form, so we see that we have the right values.
	if verbose == 'yes': print(br.form)
	### Make "how" we would like the next request. We would like to "Click the submit button", but we have not opened the request yet.
	req = br.click(type="submit", nr=0)
	### Have to pass by a mechanize exception. Thats the reason for the why True
	### The error was due to: br.open(req)
	###### mechanize._response.httperror_seek_wrapper: HTTP Error refresh: The HTTP server returned a redirect error that would lead to an infinite loop.
	###### The last 30x error message was:
	###### OK
	### I haven't been able to find the refresh problem or extend the time. So we make a pass on the raised exception.
	try:
		print("Now sending request to server")
		br.open(req)
	### If there is raised an exception, we jump through to the result page after some sleep.
	except mechanize.HTTPError:
		### We can extract the jobid from the current browser url.
		jobid = br.geturl()[32:-5]
		### We notice how the script at the server presents the final result page.
		url_result = url + "pka/" + jobid + ".html"
		### Now we continue to try to find the result page, until we have succes. If page doesn't exist, we wait a little.
		while True:
			print("Result still not there. Waiting %s seconds more"%server_wait)
			time.sleep(float(server_wait))
			### To pass the "break" after the exception, we make a hack, wait and then go to the result page, which is the jobid.
			try:
				page_result = br.open(url_result)
				read_result = page_result.read()
				### If we don't receive a error in getting the result page, we break out of the while loop.
				break
			### If the page doesn't exist yet. We go back in the while loop.
			except mechanize.HTTPError:
				### Wait another round
				pass
			### If we get a timeout, we also wait.
			except mechanize.URLError:
				### Wait another round
				pass
	htmlresult="The detailed result is now available at: %s"%br.geturl()
	print(htmlresult)
	read_result = br.response().read()
	## Now save the available links from the current page. But only links that satisfy the expression.
	links_result = []
	for l in br.links(url_regex='http://propka.ki.ku.dk/pka'):
		links_result.append(l)
	## We also extract the information for neighbour bons. This is given in the url links.
	bonds=[]
	for l in br.links(url_regex='http://propka.ki.ku.dk/view/new_view.cgi'):
		l_split=str(l).split()
		lresn=l_split[2]
		lresi=l_split[3]
		lchain=l_split[4]
		lurl=l_split[1]
		lurl_split=lurl.split("&")
		lresn2=lurl_split[1]
		lchain2=lurl_split[2]
		lpka=lurl_split[3]
		ldesolvation=lurl_split[4]
		lneighbours=lurl_split[5:]
		for i in range(len(lneighbours)):
			bonds.append([lresn,lresi,lchain,lresn2,lchain2,lpka,ldesolvation,lneighbours[i]])
	### Now follow the link to the .propka_input resultpage
	if len(links_result) > 1: br.follow_link(links_result[1])
	### Now get the page text for the current link
	if len(links_result) > 1: read_result1 = br.response().read()
	### Save the result
	if len(links_result) > 1: result_input_pka_file.write(read_result1)
	### Now follow the link to the .pka resultpage
	if len(links_result) > 1: br.back()
	result_input_pka_file.close()
	### Now follow first link. "Should be" available for all versions of propka.
	br.follow_link(links_result[0])
	### Now get the page for the current link
	read_result0 = br.response().read()
	### Save the result and close file.
	result_pka_file.write(read_result0)
	result_pka_file.close()
	### Now get the result in a list, which is sorted
	list_results,ligands_results = importpropkaresult(result_pka_pkafile)
	### Print to log file
	result_log.write("# executed: %s \n# logtime: %s \n# source=%s \n# PDB=%s \n# chain=%s \n# PDBID=%s \n# server_wait=%s version=%s verbose=%s showresult=%s \n# resi=%s resn=%s\n# %s \n"%(time.strftime("%Y%m%d%H%M%S",time.localtime()),logtime,source,PDB,chain,PDBID,server_wait,version,verbose,showresult,resi,resn,htmlresult))
	### Print to screen
	printpropkaresult(list_results, resi, resi_range, resn, resn_range, showresult, ligands_results)
	### Now write to log and the stripped file
	for l in list_results:
		if resi != "0" and int(l[1]) in resi_range:
			result_log.write("%3s %3s %s %6s %3s %5s %3s %4s %s"%(l[0],l[1],l[2],l[3],l[4],l[5],l[6],l[7],l[8]) + '\n')
		if resn != "NIL" and l[0] in resn_range and int(l[1]) not in resi_range:
			result_log.write("%3s %3s %s %6s %3s %5s %3s %4s %s"%(l[0],l[1],l[2],l[3],l[4],l[5],l[6],l[7],l[8]) + '\n')
		result_pka_file_stripped.write("%3s %3s %s %6s %3s %5s %3s %4s %s"%(l[0],l[1],l[2],l[3],l[4],l[5],l[6],l[7],l[8]) + '\n')
	for l in ligands_results:
		if resn != "NIL" and l[0] in resn_range:
			result_log.write("%3s %3s %s %6s %3s %5s %3s %4s %s"%(l[0],l[1],l[2],l[3],l[4],l[5],l[6],l[7],l[8]) + '\n')
		result_pka_file_stripped.write("%3s %3s %s %6s %3s %5s %3s %4s %s"%(l[0],l[1],l[2],l[3],l[4],l[5],l[6],l[7],l[8]) + '\n')
	result_pka_file_stripped.close()
	result_log.close()
	### Now handle the bonds. We have to delete dublicates first.
	bonds.sort()
	last=bonds[-1]
	for i in range(len(bonds)-2, -1, -1):
		if last == bonds[i]: del bonds[i]
		else: last=bonds[i]
	### Now make a selection for known residue
	bonds_selected=[]
	bonds_ligands=[]
	for l in bonds:
		if l[0][6:] in ['ASP', 'GLU', 'ARG', 'LYS', 'HIS', 'CYS', 'TYR', 'C-', 'N+']:
			bonds_selected.append(l)
		else:
			bonds_ligands.append(l)
	### And now sort it.
	bonds_selected.sort(key=lambda residue: int(residue[1]))
	### Now write it to file
	bonddic={'=':' ',':':' ',',':' ',"'":" "}
	for l in bonds_selected:
		nb = replace_all(l[7],bonddic)
		result_pka_file_bonds.write("%3s %3s %s %7s %7s %9s %17s %s"%(l[0][6:],l[1],l[2][:1],l[3][8:],l[4],l[5],l[6],nb) + '\n')
	for l in bonds_ligands:
		nb = replace_all(l[7],bonddic)
		result_pka_file_bonds.write("%3s %3s %s %7s %7s %9s %17s %s"%(l[0][6:],l[1],l[2][:1],l[3][8:],l[4],l[5],l[6],nb) + '\n')
	result_pka_file_bonds.close()
	return(result_pka_pkafile)
if runningpymol !='no': cmd.extend("getpropka",getpropka)
 
def openpymolfiles(pkafile):
	result_pka_pymol_name = pkafile.replace(".pka",".pml")
	result_pka_pymol = open(result_pka_pymol_name, "w")
	return(result_pka_pymol, result_pka_pymol_name)
 
def printpropkaresult(list_results, resi, resi_range, resn, resn_range, showresult, ligands_results):
	for l in list_results:
		if resi != "0" and int(l[1]) in resi_range:
			if showresult != 'yes': print("%3s %3s %s %6s %3s %5s %3s %4s %s"%(l[0],l[1],l[2],l[3],l[4],l[5],l[6],l[7],l[8]))
		if resn != "NIL" and l[0] in resn_range and int(l[1]) not in resi_range:
			if showresult != 'yes': print("%3s %3s %s %6s %3s %5s %3s %4s %s"%(l[0],l[1],l[2],l[3],l[4],l[5],l[6],l[7],l[8]))
		if showresult == 'yes': print("%3s %3s %s %6s %3s %5s %3s %4s %s"%(l[0],l[1],l[2],l[3],l[4],l[5],l[6],l[7],l[8]))
	for l in ligands_results:
		if resn != "NIL" and l[0] in resn_range:
			if showresult != 'yes': print("%3s %3s %s %6s %3s %5s %3s %4s %s"%(l[0],l[1],l[2],l[3],l[4],l[5],l[6],l[7],l[8]))
		if showresult == 'yes': print("%3s %3s %s %6s %3s %5s %3s %4s %s"%(l[0],l[1],l[2],l[3],l[4],l[5],l[6],l[7],l[8]))
 
def importpropkaresult(result_pka_pkafile):
	result_pka_file = open(result_pka_pkafile, "r")
	list_results = []
	ligands_results = []
	##bonding_partners = []
	for l in result_pka_file:
		if not l.strip():
			continue
		else:
			### To search for the right lines
			if l.strip().split()[0] in ['ASP', 'GLU', 'ARG', 'LYS', 'HIS', 'CYS', 'TYR', 'C-', 'N+'] and len(l.strip().split())>20:
				list_results.append([l.strip().split()[0], l.strip().split()[1], l.strip().split()[2], l.strip().split()[3], l.strip().split()[4], l.strip().split()[6], l.strip().split()[7], l.strip().split()[8], l.strip().split()[9]])
				##bonding_partners.append(l.strip().split()[11]);bonding_partners.append(l.strip().split()[15]);bonding_partners.append(l.strip().split()[19])
			if l.strip().split()[0] not in ['ASP', 'GLU', 'ARG', 'LYS', 'HIS', 'CYS', 'TYR', 'C-', 'N+'] and len(l.strip().split())>20:
				ligands_results.append([l.strip().split()[0], l.strip().split()[1], l.strip().split()[2], l.strip().split()[3], l.strip().split()[4], l.strip().split()[6], l.strip().split()[7], l.strip().split()[8], l.strip().split()[9]])
				##bonding_partners.append(l.strip().split()[11]);bonding_partners.append(l.strip().split()[15]);bonding_partners.append(l.strip().split()[19])
	### Sort the result after the residue number and then chain.
	list_results.sort(key=lambda residue: int(residue[1]))
	list_results.sort(key=lambda chain: chain[2])
	##bonding_partners=uniqifi(bonding_partners)
	##bonding_partners[:] = [x for x in bonding_partners if x != "XXX"]
	result_pka_file.close()
	return(list_results,ligands_results)
 
def importpropkabonds(result_pka_pkafile):
	bonds=[]
	result_pka_file_bonds=open(result_pka_pkafile[:-4]+".bonds", "r")
	for l in result_pka_file_bonds:
		bonds.append(l.split())
	result_pka_file_bonds.close()
	return(bonds)
 
def createdirs():
	if platform.system() == 'Windows': Newdir = os.getcwd()+"\Results_propka\\"
	if platform.system() == 'Linux': Newdir = os.getcwd()+"/Results_propka/"
	if not os.path.exists(Newdir): os.makedirs(Newdir)
	return(Newdir)
 
def openfiles(Newdir, filename, logtime, source):
	if source == "upload":
		result_pka_pkafile = filename.replace(".pdb",".pka")
		result_pka_input_pkafile = filename.replace(".pdb",".propka_input")
		result_log_name = "%s_Results.log"%(Newdir)
		result_pka_file_stripped_name = filename.replace(".pdb",".stripped")
		result_pka_file_bonds_name = filename.replace(".pdb",".bonds")
	if source == "ID":
		result_pka_pkafile = "%s%s%s.pka"%(Newdir,filename,logtime)
		result_pka_input_pkafile = "%s%s%s.propka_input"%(Newdir,filename,logtime)
		result_log_name = "%s_Results.log"%(Newdir)
		result_pka_file_stripped_name = "%s%s%s.stripped"%(Newdir,filename,logtime)
		result_pka_file_bonds_name = "%s%s%s.bonds"%(Newdir,filename,logtime)
	if platform.system() == 'Windows': filepath = "\\"
	if platform.system() == 'Linux': filepath = "/"
	### Open the files
	result_pka_file = open(result_pka_pkafile, "w")
	result_input_pka_file = open(result_pka_input_pkafile, "w")
	result_log = open(result_log_name, "a")
	result_pka_file_stripped = open(result_pka_file_stripped_name, "w")
	result_pka_file_bonds = open(result_pka_file_bonds_name, "w")
	return(result_pka_file, result_input_pka_file, result_log, filepath, result_pka_pkafile,result_pka_file_stripped,result_pka_file_bonds)
 
def ResiRange(resi):
	resi = resi.split('.')
	resiList = []
	for i in resi:
		if '-' in i:
			tmp = i.split('-')
			resiList.extend(range(int(tmp[0]),int(tmp[-1])+1))
		if '-' not in i:
			resiList.append(int(i))
	return(resiList)
 
def ResnRange(resn):
	resn_split = resn.split('.')
	resn_range = [resnr.upper() for resnr in resn_split]
	return(resn_range)
 
def ChainRange(chain):
	chainstring = chain.replace(".","+").upper()
	return(chainstring)
 
def writepymolcmd(newmolecule,pkafile,verbose,makebonds):
	list_results,ligands_results = importpropkaresult(pkafile)
	### Now find the available bonding partners that pymol knows of
	bonding_partners = []
	bonding_partners_str = cmd.get_pdbstr("%s and resn * and not resn ASP+GLU+ARG+LYS+HIS+CYS+TYR+GLN+ASN+SER+THR+GLY+PHE+LEU+ALA+ILE+TRP+MET+PRO+VAL+HOH"%(newmolecule))
	for i in range(len(bonding_partners_str.splitlines())-1):
		bonding_partners_split = bonding_partners_str.splitlines()[i].split()
		if bonding_partners_split[0] == "HETATM" or bonding_partners_split[0] == "ATOM" :
			bonding_partners_single = bonding_partners_split[3]
			bonding_partners.append(bonding_partners_single)
	bonding_partners=uniqifi(bonding_partners)
	if verbose == 'yes': print("And other possible bonding partners is: %s"%(bonding_partners))
	### Read in the bond file, if it exists
	writebonds="no"
	if os.path.isfile(pkafile[:-4]+".bonds") and makebonds == "yes": bonds = importpropkabonds(pkafile); writebonds="yes"
	### Open the pymol command file for writing
	files_pka_pymol = openpymolfiles(pkafile)
	result_pka_pymol=files_pka_pymol[0];result_pka_pymol_name=files_pka_pymol[1]
	### Make some dictionary for propka->pymol name conversion
	dictio = {'ASP':'CG', 'GLU':'CD', 'ARG':'CZ', 'LYS':'NZ', 'HIS':'CG', 'CYS':'SG', 'TYR':'OH', 'C-':'C', 'N+':'N','NTR':'N','CTR':'C','GLN':'CD','ASN':'CG','SER':'OG','THR':'OG1','GLY':'CA','PHE':'CZ','LEU':'CG','ALA':'CB','ILE':'CD1','TRP':'NE1','MET':'SD','PRO':'CG','VAL':'CB'}
	dictio2 = {'ASP':'D', 'GLU':'E', 'ARG':'R', 'LYS':'K', 'HIS':'H', 'CYS':'C', 'TYR':'Y', 'C-':'C-', 'N+':'N+'}
	### This list is from: http://en.wikipedia.org/wiki/Protein_pKa_calculations
	pkaaminoacid=['ASP','GLU','ARG','LYS','HIS','CYS','TYR']
	pkadictio = {'ASP':3.9, 'GLU':4.3, 'ARG':12.0, 'LYS':10.5, 'HIS':6.0, 'CYS':8.3, 'TYR':10.1}
	### Now start write to the file.
	### Try to make silent
	##result_pka_pymol.write("cmd.feedback('disable','all','actions')\n")
	##result_pka_pymol.write("cmd.feedback('disable','all','results')\n")
	### Change the GUI width, to make the long names possible.
	result_pka_pymol.write("cmd.set('internal_gui_width','360')\n")
	### Set fonts
	result_pka_pymol.write("cmd.set('label_font_id','12')\n")
	result_pka_pymol.write("cmd.set('label_size','-0.5')\n")
	result_pka_pymol.write("cmd.set('label_color','grey')\n")
	### No auto zoom the new objects
	result_pka_pymol.write("cmd.set('auto_zoom','off')\n")
	### The name for the molecules are defined here
	pkamolecule="%spKa"%(newmolecule)
	pkalabelmolecule="%sLab"%(newmolecule)
	### Create the groups now, so they come in order. They will be empty
	result_pka_pymol.write("cmd.group('%sResi','Res*')\n"%(newmolecule))
	result_pka_pymol.write("cmd.group('%sLigands','Lig*')\n"%(newmolecule))
	if writebonds=="yes": result_pka_pymol.write("cmd.group('%sBonds','%sBond*')\n"%(newmolecule,newmolecule))
	### Create new empty pymol pka molecules. For pka atoms and its label. This is a "bucket" we where we will put in the atoms together.
	result_pka_pymol.write("cmd.create('%s','None')\n"%(pkamolecule))
	result_pka_pymol.write("cmd.create('%s','None')\n"%(pkalabelmolecule))
	### Now make the pka atoms and alter, color and such
	for l in list_results:
		name=dictio[l[0]];resn=dictio2[l[0]];resi=l[1];chain=l[2];pka=l[3];buried=l[4]
		if "*" in pka: pka = pka.replace("*",""); comment="*Coupled residue"
		else: comment=""
		if l[0] in pkaaminoacid:
			pkadiff =(float(pka)-pkadictio[l[0]])
			pkadiff = "(%s)"%pkadiff
			if pka=="99.99": pkadiff=""
		else: pkadiff=""
		### Make the selection for which atom to copy
		newselection = ("/%s//%s/%s/%s"%(newmolecule,chain,resi,name))
		protselect = ("%sRes_%s%s%s"%(newmolecule,chain,resn,resi))
		result_pka_pymol.write("cmd.select('%s','byres %s')\n"%(protselect,newselection))
		result_pka_pymol.write("cmd.show('sticks','byres %s')\n"%(protselect))
		### The temporary name
		tempname = ("%s%s%s%s"%(pkamolecule,chain,resi,name))
		tempnamelabel = ("%s%s%s%s"%(pkalabelmolecule,chain,resi,name))
		tempselect= ("/%s//%s/%s"%(tempname,chain,resi))
		tempselectlabel= ("/%s//%s/%s"%(tempnamelabel,chain,resi))
		### Copy the atom, call it by the residue name
		result_pka_pymol.write("cmd.create('%s','%s',quiet=1)\n"%(tempname,newselection))
		### Alter the name and the b value of the newly created atom
		result_pka_pymol.write("cmd.alter('%s','b=%s')\n"%(tempselect,pka))
		result_pka_pymol.write("cmd.alter('%s','vdw=0.5')\n"%(tempselect))
		result_pka_pymol.write("cmd.alter('%s','name=%s%s%s')\n"%(tempselect,'"',pka,'"'))
		### Now create a fake label atom, and translate it
		result_pka_pymol.write("cmd.create('%s','%s',quiet=1)\n"%(tempnamelabel,tempname))
		movelabelxyz = (1.5,0,0)
		result_pka_pymol.write("cmd.translate('[%s,%s,%s]','%s',camera=0)\n"%(movelabelxyz[0],movelabelxyz[1],movelabelxyz[2],tempnamelabel))
		### Labelling alternate positions are not allowed, so we delete that attribute for the label atoms.
		result_pka_pymol.write("cmd.alter('%s','alt=%s%s')\n"%(tempselectlabel,'"','"'))
		result_pka_pymol.write("cmd.label('%s','text_type=%spka=%s%s Bu:%s%s%s%s')\n"%(tempselectlabel,'"',pka,pkadiff,buried,'%',comment,'"'))
		### Now put the atoms into a bucket of atoms
		result_pka_pymol.write("cmd.create('%s','%s or (%s)',quiet=1)\n"%(pkamolecule,pkamolecule,tempselect))
		result_pka_pymol.write("cmd.create('%s','%s or (%s)',quiet=1)\n"%(pkalabelmolecule,pkalabelmolecule,tempselectlabel))
		### Remove the temporary atoms
		result_pka_pymol.write("cmd.remove('%s')\n"%(tempname))
		result_pka_pymol.write("cmd.remove('%s')\n"%(tempnamelabel))
		### Delete the temporary molecule/selection
		result_pka_pymol.write("cmd.delete('%s')\n"%(tempname))
		result_pka_pymol.write("cmd.delete('%s')\n"%(tempnamelabel))
	### Group the resi together
	result_pka_pymol.write("cmd.group('%sResi','%sRes*')\n"%(newmolecule,newmolecule))
	for l in ligands_results:
		resn=l[0];atom=l[1];chain=l[2];pka=l[3];buried=l[4]
		if verbose == 'yes': print("Ligand. resn:%s atom:%s chain:%s pka:%s buried:%s"%(resn,atom,chain,pka,buried))
		if Check_bonding_partners(bonding_partners, resn)[0]:
			if "*" in pka: pka = pka.replace("*",""); comment="*Coupled residue"
			else: comment=""
			### Make the selection for which atom to copy
			ligselection = ("/%s and chain %s and resn %s and name %s"%(newmolecule,chain,resn,atom))
			ligselect = ("%sLig_%s%s%s"%(newmolecule,chain,resn,atom))
			result_pka_pymol.write("cmd.select('%s','%s')\n"%(ligselect,ligselection))
			result_pka_pymol.write("cmd.show('sticks','byres %s')\n"%(ligselect))
			result_pka_pymol.write("cmd.util.cbap('byres %s')\n"%(ligselect))
			### The temporary name
			tempname = ("%s%s%s%s"%(pkamolecule,chain,resn,atom))
			tempnamelabel = ("%s%s%s%s"%(pkalabelmolecule,chain,resn,atom))
			tempselect= ("/%s and chain %s and resn %s"%(tempname,chain,resn))
			tempselectlabel= ("/%s and chain %s and resn %s"%(tempnamelabel,chain,resn))
			### Copy the atom, call it by the residue name
			result_pka_pymol.write("cmd.create('%s','%s',quiet=1)\n"%(tempname,ligselection))
			### Alter the name and the b value of the newly created atom
			result_pka_pymol.write("cmd.alter('%s','b=%s')\n"%(tempselect,pka))
			result_pka_pymol.write("cmd.alter('%s','vdw=0.5')\n"%(tempselect))
			result_pka_pymol.write("cmd.alter('%s','name=%s%s%s')\n"%(tempselect,'"',pka,'"'))
			### Now create a fake label atom, and translate it
			result_pka_pymol.write("cmd.create('%s','%s',quiet=1)\n"%(tempnamelabel,tempname))
			movelabelxyz = (1.5,0,0)
			result_pka_pymol.write("cmd.translate('[%s,%s,%s]','%s',camera=0)\n"%(movelabelxyz[0],movelabelxyz[1],movelabelxyz[2],tempnamelabel))
			### Labelling alternate positions are not allowed, so we delete that attribute for the label atoms.
			result_pka_pymol.write("cmd.alter('%s','alt=%s%s')\n"%(tempselectlabel,'"','"'))
			result_pka_pymol.write("cmd.label('%s','text_type=%spka=%s Bu:%s%s%s%s')\n"%(tempselectlabel,'"',pka,buried,'%',comment,'"'))
			### Now put the atoms into a bucket of atoms
			result_pka_pymol.write("cmd.create('%s','%s or (%s)',quiet=1)\n"%(pkamolecule,pkamolecule,tempselect))
			result_pka_pymol.write("cmd.create('%s','%s or (%s)',quiet=1)\n"%(pkalabelmolecule,pkalabelmolecule,tempselectlabel))
			### Remove the temporary atoms
			result_pka_pymol.write("cmd.remove('%s')\n"%(tempname))
			result_pka_pymol.write("cmd.remove('%s')\n"%(tempnamelabel))
			### Delete the temporary molecule/selection
			result_pka_pymol.write("cmd.delete('%s')\n"%(tempname))
			result_pka_pymol.write("cmd.delete('%s')\n"%(tempnamelabel))
	### Group the resi together
	result_pka_pymol.write("cmd.group('%sLigands','%sLig*')\n"%(newmolecule,newmolecule))
	### Finish the pka atoms, and show spheres
	result_pka_pymol.write("cmd.show('spheres','%s')\n"%(pkamolecule))
	result_pka_pymol.write("cmd.spectrum('b','red_white_blue',selection='%s',minimum='0',maximum='14')\n"%(pkamolecule))
	result_pka_pymol.write("cmd.alter('%s and name 99.9','vdw=0.8')\n"%(pkamolecule))
	result_pka_pymol.write("cmd.show('spheres','%s and name 99.9')\n"%(pkamolecule))
	result_pka_pymol.write("cmd.color('sulfur','%s and name 99.9')\n"%(pkamolecule))
	### Now we make the bonds
	if writebonds=="yes":
		Bondgroups=[]
		naturalaminoacids = ['ASP','GLU','ARG','LYS','HIS','CYS','TYR','NTR','N+','CTR','C-','GLN','ASN','SER','THR','GLY','PHE','LEU','ALA','ILE','TRP','MET','PRO','VAL']
		for l in bonds:
			if l[0] in naturalaminoacids:
				name=dictio[l[0]];resi=l[1];chain=l[2];desolvation=l[6][12:];pkachange=l[11];NBresi=l[8][3:];NBchain=l[9];NBbond=l[-1][:2]
				if l[8][:3] in naturalaminoacids:
					NBname,cutoff=BondTypeName(dictio[l[8][:3]],NBbond)
					fromselection = ("/%s//%s/%s/%s"%(newmolecule,chain,resi,name))
					toselection = ("/%s//%s/%s/%s"%(newmolecule,NBchain,NBresi,NBname))
					if l[8][:3]=='NTR':
						extind=cmd.identify("chain %s and name N"%(NBchain))[0]
						toselection = ("/%s and id %s and name N"%(newmolecule,extind))
						NBresi="N+"
					if l[8][:3]=='CTR':
						extind=cmd.identify("chain %s and name C"%(NBchain))[-1]
						toselection = ("/%s and id %s and name C"%(newmolecule,extind))
						NBresi="C-"
					distname = ("%s_%s%s%s%s_%s_%s"%(newmolecule,chain,resi,NBchain,NBresi,NBbond,pkachange))
					result_pka_pymol.write("cmd.distance('%s','%s','%s'%s)\n"%(distname,fromselection,toselection,cutoff))
					result_pka_pymol.write("cmd.color('%s','%s')\n"%(SetDashColor(NBbond),distname))
					##result_pka_pymol.write("cmd.disable('%s')\n"%(distname))
					Bondgroups.append("%s%s"%(chain,resi))
				if l[8][:3] not in naturalaminoacids and Check_bonding_partners(bonding_partners, l[8])[0]:
					cutoff=""; NBresn = Check_bonding_partners(bonding_partners, l[8])[1]; NBname=l[8][len(NBresn):]+"*"
					fromselection = ("/%s//%s/%s/%s"%(newmolecule,chain,resi,name))
					toselection = ("/%s and chain %s and resn %s and name %s"%(newmolecule,NBchain,NBresn,NBname))
					if verbose == 'yes': print("Res->Ligand: (%s) -> (%s)"%(fromselection, toselection))
					result_pka_pymol.write("cmd.show('sticks','%s')\n"%(toselection))
					distname = ("%s_%s%s%s_%s_%s"%(newmolecule,chain,resi,NBresn,NBbond,pkachange))
					result_pka_pymol.write("cmd.distance('%s','%s','%s'%s)\n"%(distname,fromselection,toselection,cutoff))
					result_pka_pymol.write("cmd.color('%s','%s')\n"%(SetDashColor(NBbond),distname))
					##result_pka_pymol.write("cmd.disable('%s')\n"%(distname))
					Bondgroups.append("%s%s"%(chain,resi))
			if l[0] in bonding_partners:
				resn=l[0];atom=l[1];chain=l[2];desolvation=l[6][12:];pkachange=l[11];NBresi=l[8][3:];NBchain=l[9];NBbond=l[-1][:2]
				if not Check_bonding_partners(bonding_partners, l[8])[0]:
					NBname,cutoff=BondTypeName(dictio[l[8][:3]],NBbond)
					fromselection = ("/%s and chain %s and resn %s and name %s"%(newmolecule,chain,resn,atom))
					toselection = ("/%s//%s/%s/%s"%(newmolecule,NBchain,NBresi,NBname))
					if l[8][:3]=='NTR':
						extind=cmd.identify("chain %s and name N"%(NBchain))[0]
						toselection = ("/%s and id %s and name N"%(newmolecule,extind))
						NBresi="N+"
					if l[8][:3]=='CTR':
						extind=cmd.identify("chain %s and name C"%(NBchain))[-1]
						toselection = ("/%s and id %s and name C"%(newmolecule,extind))
						NBresi="C-"
					distname = ("%s_%s%s%s%s%s_%s_%s"%(newmolecule,chain,resn,atom,NBchain,NBresi,NBbond,pkachange))
					result_pka_pymol.write("cmd.distance('%s','%s','%s'%s)\n"%(distname,fromselection,toselection,cutoff))
					result_pka_pymol.write("cmd.color('%s','%s')\n"%(SetDashColor(NBbond),distname))
					Bondgroups.append("%s%s%s"%(chain,resn,atom))
					##result_pka_pymol.write("cmd.disable('%s')\n"%(distname))
				if Check_bonding_partners(bonding_partners, l[8])[0]:
					cutoff=""; NBresn = Check_bonding_partners(bonding_partners, l[8])[1]; NBname=l[8][len(NBresn):]+"*"
					fromselection = ("/%s and chain %s and resn %s and name %s"%(newmolecule,chain,resn,atom))
					toselection = ("/%s and chain %s and resn %s and name %s"%(newmolecule,NBchain,NBresn,NBname))
					if verbose == 'yes': print("Ligand->Ligand: (%s) -> (%s)"%(fromselection, toselection))
					result_pka_pymol.write("cmd.show('sticks','%s')\n"%(toselection))
					distname = ("%s_%s%s%s%s_%s_%s"%(newmolecule,chain,resn,atom,NBresn,NBbond,pkachange))
					result_pka_pymol.write("cmd.distance('%s','%s','%s'%s)\n"%(distname,fromselection,toselection,cutoff))
					result_pka_pymol.write("cmd.color('%s','%s')\n"%(SetDashColor(NBbond),distname))
					##result_pka_pymol.write("cmd.disable('%s')\n"%(distname))
					Bondgroups.append("%s%s%s"%(chain,resn,atom))
		Bondgroups=uniqifi(Bondgroups)
		for l in Bondgroups:
			result_pka_pymol.write("cmd.group('%sBonds_%s','%s_%s*')\n"%(newmolecule,l,newmolecule,l))
			result_pka_pymol.write("cmd.disable('%sBonds_%s')\n"%(newmolecule,l))
		result_pka_pymol.write("cmd.group('%sBonds','%sBonds_*')\n"%(newmolecule,newmolecule))
	result_pka_pymol.write("cmd.set('auto_zoom','on')\n")
	##result_pka_pymol.write("cmd.feedback('enable','all','actions')\n")
	##result_pka_pymol.write("cmd.feedback('enable','all','results')\n")
	result_pka_pymol.close()
	return(result_pka_pymol_name)
 
def checkversion(Script_Version="0",verbose='no',url="http://pymolwiki.org/index.php/Propka#ScriptVersion"):
	try: import mechanize; importedmechanize='yes'
	except ImportError: print("Import error. Is a module missing?"); print(sys.exc_info()); print("Look if missing module is in your python path \n %s"%sys.path);importedmechanize='no'
 	### Start the browser
	br = mechanize.Browser()
	### We pass to the server, that we are not a browser, but this python script. Can be used for statistics for the server.
	br.addheaders = [('User-agent', 'pythonMechanizeClient')]
	### To open the start page.
	page_start = br.open(url)
	read_start = page_start.read()
	if verbose == 'yes': print(br.title()); print(br.geturl())
	read_start_lines = read_start.splitlines()
	for l in read_start_lines:
		if "Current_Version=" in l:
			Web_Version=l.split("=")[-1]
			if verbose == 'yes': print(Web_Version)
	return(Web_Version, Script_Version)
 
def replace_all(text, dic):
	for i, j in dic.iteritems():
		text = text.replace(i, j)
	return(text)
 
def uniqifi(seq, idfun=None):
	### Order preserving
	if idfun is None:
		def idfun(x): return x
	seen = {}
	result = []
	for item in seq:
		marker = idfun(item)
		if marker in seen: continue
		seen[marker] = 1
		result.append(item)
	return(result)
 
def BondTypeName(NBname, NBbond):
	if NBbond=="SH":
		cutoff=""
		return(NBname,cutoff)
	if NBbond=="BH":
		cutoff=""
		return("N",cutoff)
	else:
		cutoff=""
		return(NBname,cutoff)
 
def Check_bonding_partners(bonding_partners, NBname):
	answer = False
	for l in bonding_partners:
		if l in NBname:
			answer = True
			NBname = l
			break
		else:
			answer = False
	return(answer,NBname)
 
def SetDashColor(NBbond):
	if NBbond=="SH": color="brightorange"
	if NBbond=="BH": color="lightorange"
	if NBbond=="CC": color="red"
	return(color)

ScriptVersion

Current_Version=20110823

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