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MtsslWizard
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mtsslWizard
mtsslWizard is a PyMOL wizard for in silico spin labeling of proteins.
News
2012-12-20:
We are just working on Version 1.1 of mtsslWizard. Among other things, it will be much, much faster than version 1.0. It should come out in January or early February 2013.
Program features
An MTSSL spin label can be attached to any position of a protein just by pointing and clicking. The program can then search the conformational space of the label (5 chi angles) and determine which conformations of the label do not clash with the protein surface. In "distance mode", distances between MTSSL ensembles can be determined and exported. For symmetric molecules, the MTSSL ensemble can be copied to symmetry related positions simply by pointing and clicking ("Copy & Move" mode).
Screen shot
Usage
Installation
Install the program by copying the code below into an empty text file (e.g. "mtsslWizard.py") located in the \Pymol\modules\pmg_tk\startup directory. After PyMOL has been started, the program can be launched from the WIZARDS menu. mtsslWizard has been tested with PyMOL 1.4.
Labeling
- Open a protein structure in PyMOL and remove any unwanted solvent molecules or ligands.
- Start the mtsslWizard via Wizards>mtsslWizard
- If needed, vary the search parameters like "Thoroughness", "Cutoff" and "Clashes allowed". Thoroughness determines how many conformations of MTSSL will be checked. The cutoff value determines the minimum allowed distance between label and protein before the conformation is sorted out as clashing. "Clashes allowed" should usually be set to zero. If this value is changed to e.g. "5", a conformation can violate the "cutoff" parameter five times before the conformation is discarded.
- click "Go" to start the calculation. Depending on the size of the protein, the "Thoroughness" parameter and of course the speed of your computer the duration of the search can vary quite considerably. With the default settings it does usually not take longer than 10-15 seconds.
Distance calculation
- change "Mode" to "Distance"
- click the first and second ensemble
- The program will now calculate all possible distances between the conformations in the two ensembles. If both ensembles have many conformations, this can take quite a while!
Reference
If you find this program useful, please cite this paper:
Hagelueken G, Ward R, Naismith JH, Schiemann O (2012) MtsslWizard: In silico Spin-Labeling and Generation of Distance Distributions in PyMOL. Appl. Magn. Res. accepted for publication
It also contains detailed informations about the program, examples and a discussion of limitations of the approach.
Contact
hagelueken'at'pc.uni-bonn.de
Source Code
"""
---mtsslWizard: spin_labeling plugin for PyMOL ---
Author : Gregor Hagelueken
Date : Jan 2012
Version : 1.0
Mail : gh50'at'st-andrews.ac.uk
mtsslWizard is a plugin for the PyMOL Molecular Graphics System.
The program is useful for in silico spin labeling of proteins with the spin label MTSSL in PyMOL. Also, distances between ensembles of two spin labels can be calculated and exported.
The program was tested with PyMOL versions 1.4.
Thanks to Jason Vertrees for help with the quick_dist function. Thanks to the author of the plane_wizard script for a nice example on how to program a PyMOL wizard.
Literature:
Hagelueken G, Ward R, Naismith JH, Schiemann O. MtsslWizard: In silico Spin-Labeling and Generation of Distance Distributions in PyMOL. 2012. Appl. Mag. Res., accepted for publication.
----------------------------------------------------------------------
----------------------------------------------------------------------
"""
import pymol
import numpy
import random, time, math
from pymol import cmd
from pymol.wizard import Wizard
from pymol import stored
from chempy import cpv
from pprint import pprint
from operator import itemgetter
default_thoroughness = "normal search"
default_cutoff = 3.4
default_clashes = 0
default_mode = 'Search'
default_rotamers = 'Unrestricted'
default_clashguard = 'on'
internalClash_cutoff = 2.5
def getAtypes(): #for internal clashGuard
# 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
return [ 'N','C','O','CA','CB','SD','SG','CE','O1','N1','C2','C3','C4','C5','C6','C7','C8', 'C9', ]
def makeKnownExceptions(): #for clashGuard
aTypes = getAtypes()
knownExceptions=[]
for x in range(len(aTypes)):
knownExceptions.append({})
for a in range(len(aTypes)):
for b in range(len(aTypes)):
knownExceptions[a][b] = 0
#pairs of atoms in this list are treated as exceptions for the internal clash guard
eList = [ [9,12], [0,1], [1,2], [1,3], [3,4], [4,6], [5,6], [5,7], [7,11], [8,9], [9,10], [9,13],
[10,11], [10,16], [10,17], [0,3], [0,4], [1,4], [2,3], [7,12], [8,10], [8,13],
[9,11], [9,14], [9,15], [9,16], [10,12], [10,13], [11,13], [11,12], [12,13], [12,14],
[13,14], [13,15], [12,15], [9,17], ]
for x in eList:
a,b = x
knownExceptions[a][b] = knownExceptions[b][a] = 1
return knownExceptions
knownExceptions = makeKnownExceptions()
def __init__(self):
self.menuBar.addmenuitem('Wizard', 'command',
'MtsslWizard',
label = 'MtsslWizard',
command = lambda s=self : open_wizard())
class MtsslWizard(Wizard):
def __init__(self):
Wizard.__init__(self)
print "MtsslWizard by gha. Please remove any solvent or unwanted heteroatoms before using the wizard!"
#create contents of wizard menu
self.reset()
self.menu['mode'] = [
#[1, 'Stochastic','cmd.get_wizard().set_mode("Stochastic")'],
[1, 'Search','cmd.get_wizard().set_mode("Search")'],
[1, 'Measure','cmd.get_wizard().set_mode("Measure")'],
[1, 'Copy & Move','cmd.get_wizard().set_mode("Copy & Move")']
]
#self.menu['rotamers'] =[
# [ 2, '\\955NOTE:\\559"Unrestricted" does not constrain the', ''],
# [ 2, '\\559chi angles at all. "Restricted" restrains the', ''],
# [ 2, '\\559chi angles to a rotamer library of MTSSL.', ''],
# [1, 'Unrestricted','cmd.get_wizard().set_rotamers("Unrestricted")'],
# [1, 'Restricted','cmd.get_wizard().set_rotamers("Restricted")']
# ]
self.menu['thoroughness'] = [
[1, 'painstaking','cmd.get_wizard().set_thoroughness("painstaking")'],
[1, 'thorough search','cmd.get_wizard().set_thoroughness("thorough search")'],
[1, 'normal search','cmd.get_wizard().set_thoroughness("normal search")'],
[1, 'quick search','cmd.get_wizard().set_thoroughness("quick search")']
]
self.menu['clashes'] = [
[ 2, '\\955NOTE:\\559This parameter should normally ', ''],
[ 2, '\\559be set to "0"! Use it with care and only ', ''],
[ 2, '\\559change it if conformational changes of ', ''],
[ 2, '\\559the protein are expected!!!', ''],
[1, '0 clashes','cmd.get_wizard().set_clashes(0)'],
[1, '1 clashes','cmd.get_wizard().set_clashes(1)'],
[1, '2 clashes','cmd.get_wizard().set_clashes(2)'],
[1, '3 clashes','cmd.get_wizard().set_clashes(3)'],
[1, '4 clashes','cmd.get_wizard().set_clashes(4)'],
[1, '5 clashes','cmd.get_wizard().set_clashes(5)']
]
self.menu['cutoff'] = [
[ 2, '\\955NOTE:\\559This parameter determines ', ''],
[ 2, '\\559the minimum allowed distance between', ''],
[ 2, '\\559label and protein atoms. Only change', ''],
[ 2, '\\559this parameter if conformational ch-', ''],
[ 2, '\\559anges at the labeling site are expected!', ''],
[1, '2.6 A','cmd.get_wizard().set_cutoff(2.6)'],
[1, '2.8 A','cmd.get_wizard().set_cutoff(2.8)'],
[1, '3.0 A','cmd.get_wizard().set_cutoff(3.0)'],
[1, '3.2 A','cmd.get_wizard().set_cutoff(3.2)'],
[1, '3.4 A','cmd.get_wizard().set_cutoff(3.4)'],
[1, '3.6 A','cmd.get_wizard().set_cutoff(3.6)'],
[1, '3.8 A','cmd.get_wizard().set_cutoff(3.8)']
]
self.menu['clashGuard'] = [
[ 2, '\\955NOTE:\\559The clashGuard checks for', ''],
[ 2, '\\559internal clashes of the label. ', ''],
[ 2, '\\559This should usually be set to "on"!', ''],
[1, 'on','cmd.get_wizard().set_clashGuard("on")'],
[1, 'off','cmd.get_wizard().set_clashGuard("off")']
]
self.menu['writeToFile'] = [
[1, 'no','cmd.get_wizard().set_writeToFile("no")'],
[1, 'yes','cmd.get_wizard().set_writeToFile("yes")']
]
#some setter functions
def set_rotamers(self,rotamers):
self.rotamers = rotamers
self.cmd.refresh_wizard()
def set_thoroughness(self,thoroughness):
self.thoroughness = thoroughness
self.cmd.refresh_wizard()
def set_writeToFile(self,writeToFile):
self.writeToFile = writeToFile
self.cmd.refresh_wizard()
def set_clashGuard(self,clashGuard):
self.clashGuard = clashGuard
self.cmd.refresh_wizard()
def set_cutoff(self,cutoff):
self.cutoff = cutoff
self.cmd.refresh_wizard()
def set_clashes(self,clashes):
self.clashes = clashes
self.cmd.refresh_wizard()
#reset wizard to defaults
def reset(self):
self.toggleStatesCaption='Toggle states: ON'
self.start_time=time.time()
self.conformationList=[]
self.object_prefix = "mtsslWiz"
self.pick_count = 0
self.object_count = 0
self.allowedAngle=[False,False,False,False,False]
self.thoroughness = default_thoroughness
self.cutoff = default_cutoff
self.clashes = default_clashes
self.rotamers = default_rotamers
self.residue1_name = None
self.residue2_name = None
self.picked_object1 = None
self.picked_object2 = None
self.numberOfLabel = 0
self.mode=default_mode
self.writeToFile='no'
self.clashGuard=default_clashguard
self.selection_mode = cmd.get_setting_legacy("mouse_selection_mode")
cmd.set("mouse_selection_mode",1) # set selection mode to residue
cmd.deselect()
cmd.unpick()
cmd.delete(self.object_prefix + "*")
cmd.delete("sele*")
cmd.delete("_indicate*")
cmd.delete("pk*")
cmd.delete("*_tmp*")
cmd.refresh_wizard()
def delete_all(self):
cmd.delete(self.object_prefix + "*")
def set_mode(self, mode):
self.mode = mode
self.cmd.refresh_wizard()
def cleanup(self):
cmd.set("mouse_selection_mode",self.selection_mode) # restore selection mode
self.reset()
self.delete_all()
def get_prompt(self):
self.prompt = None
if self.mode == 'Search' or 'Stochastic':
self.prompt = [ 'Select a residue to label...']
if self.pick_count == 0 and self.mode == 'Measure':
self.prompt = [ 'Select first label...']
if self.pick_count == 0 and self.mode == 'Copy & Move':
self.prompt = [ 'Select label to be copied & moved ...']
if self.pick_count == 1 and self.mode == 'Measure':
self.prompt = [ 'Select second label...']
if self.pick_count == 1 and self.mode == 'Copy & Move':
self.prompt = [ 'Select position for copied label ...']
return self.prompt
def do_select(self, name):
# "edit" only this atom, and not others with the object prefix
try:
#cmd.edit("%s and not %s*" % (name, self.object_prefix))
self.do_pick(0)
except pymol.CmdException, pmce:
print pmce
def do_pick(self, picked_bond):
# this shouldn't actually happen if going through the "do_select"
if picked_bond:
self.error = "Error: please select bonds, not atoms"
print self.error
return
if self.pick_count == 0:
self.residue1_name = self.object_prefix + "_selectedResidue_" + str(self.pick_count)
# transfer the click selection to a named selection
cmd.select(self.residue1_name+"_tmp", "(sele)")
# delete the click selection
# highlight stuff
indicate_selection = "_indicate" + self.object_prefix + str(self.pick_count)
cmd.select(indicate_selection, self.residue1_name)
cmd.enable(indicate_selection)
# find the name of the object which contains the selection
new_name = None
obj_list = cmd.get_names('objects')
for object in obj_list:
if cmd.get_type(object)=="object:molecule":
if cmd.count_atoms("(%s and (sele))"%(object)):
self.picked_object1 = object
print self.picked_object1
break
src_frame = cmd.get_state()
if self.picked_object1 == None:
print " MtsslWizard: object not found."
self.pick_count += 1
if self.mode == 'Measure' or self.mode == 'Copy & Move':
#deselect before next pick
cmd.deselect()
self.cmd.refresh_wizard()
elif self.pick_count == 1 and (self.mode == 'Measure' or self.mode == 'Copy & Move'):
self.residue2_name = self.object_prefix + "_selectedResidue_" + str(self.pick_count)
print self.residue2_name
# transfer the click selection to a named selection
cmd.select(self.residue2_name+"_tmp", "(sele)")
# highlight stuff
indicate_selection = "_indicate" + self.object_prefix + str(self.pick_count)
cmd.select(indicate_selection, self.residue2_name)
cmd.enable(indicate_selection)
# find the name of the object which contains the selection
new_name = None
obj_list = cmd.get_names('objects')
for object in obj_list:
if cmd.get_type(object)=="object:molecule":
if cmd.count_atoms("(%s and (sele))"%(object)):
self.picked_object2 = object
break
src_frame = cmd.get_state()
if self.picked_object2 == None:
print " MtsslWizard: object not found."
self.pick_count += 1
#deselect before next pick
self.run()
cmd.deselect()
if self.mode == 'Search' or self.mode == 'Stochastic':
#print "increase numberOfLabel"
self.numberOfLabel += 1
def run(self):
self.conformationList=[]
my_view= cmd.get_view()
if self.pick_count == 1 and self.mode == 'Search':
print "\n\n\nNew run:\n"
mtsslify(self, self.picked_object1, self.residue1_name, self.numberOfLabel, self.thoroughness, self.cutoff, self.clashes)
if self.pick_count == 1 and self.mode == 'Stochastic':
#testing selection...
print "\n\n\nNew run:\n"
stochasticMtsslify(self, self.picked_object1, self.residue1_name, self.numberOfLabel, self.thoroughness, self.cutoff, self.clashes)
elif self.pick_count == 2 and self.mode == 'Measure':
print "\n\n\nNew run:\n"
quick_dist(self, self.picked_object1+" & name N1", self.picked_object2+" & name N1")
elif self.pick_count == 2 and self.mode == 'Copy & Move':
print "\n\n\nNew run:\n"
copyAndMove(self.residue1_name, self.residue2_name, self.picked_object1, self.numberOfLabel)
#some cleanup
self.pick_count = 0
cmd.delete("pk*")
cmd.delete("sele*")
cmd.delete("*_tmp*")
cmd.delete("_indicate*")
cmd.delete("labelEnvironment*")
self.cmd.refresh_wizard()
cmd.set_view(my_view)
def delete_last(self):
try:
print self.numberOfLabel
if self.numberOfLabel >= 1:
cmd.delete("mtsslWiz_"+str(self.numberOfLabel)+"*")
self.numberOfLabel-=1
except pymol.CmdException, pmce:
print pmce
def toggle_states(self):
if cmd.get("all_states")=='on':
self.toggleStatesCaption='Toggle states: OFF'
cmd.set("all_states",0)
elif cmd.get("all_states")=='off':
self.toggleStatesCaption='Toggle states: ON'
cmd.set("all_states",1)
self.cmd.refresh_wizard()
def get_panel(self):
if not ((self.mode == 'Measure') or (self.mode == 'Copy & Move')):
return [
[ 1, 'Mtssl Wizard',''],
[ 3, 'Mode: %s'%self.mode,'mode'],
#[ 3, 'Rotamers: %s'%self.rotamers,'rotamers'],
[ 3, 'Thoroughness: %s'%self.thoroughness,'thoroughness'],
[ 3, 'Cutoff: %3.1f A'%self.cutoff,'cutoff'],
[ 3, 'Clashes allowed: %i'%self.clashes,'clashes'],
#[ 3, 'Clash guard: %s'%self.clashGuard,'clashGuard'],
[ 3, 'Angles to file?: %s'%self.writeToFile,'writeToFile'],
[ 2, 'Go!','cmd.get_wizard().run()'],
[ 2, self.toggleStatesCaption,'cmd.get_wizard().toggle_states()'],
[ 2, 'Delete last label','cmd.get_wizard().delete_last()'],
[ 2, 'Reset','cmd.get_wizard().reset()'],
[ 2, 'Done','cmd.set_wizard()'],
]
elif self.mode == 'Measure':
return [
[ 1, 'Mtssl Wizard',''],
[ 3, 'Mode: %s'%self.mode,'mode'],
[ 3, 'Distances to file?: %s'%self.writeToFile,'writeToFile'],
[ 2, 'Reset','cmd.get_wizard().reset()'],
[ 2, 'Done','cmd.set_wizard()']
]
elif self.mode == 'Copy & Move':
return [
[ 1, 'Mtssl Wizard',''],
[ 3, 'Mode: %s'%self.mode,'mode'],
[ 2, 'Reset','cmd.get_wizard().reset()'],
[ 2, 'Done','cmd.set_wizard()']
]
def open_wizard():
wiz = MtsslWizard()
cmd.set_wizard(wiz)
cmd.extend('mtssl_wizard', open_wizard)
def generateRandomChiAngle():
chi=random.random()*360.0
return chi
def checkChi(self, chi, chiId):
#in free mode, all angles are allowed
if self.rotamers == 'Unrestricted':
self.allowedAngle=[True, True, True, True, True]
#restrict chi angles to values from MMM rotamer library
elif self.rotamers == 'Restricted':
if chiId == 'chi1' and ((55.0 <= chi < 65.0) or (185.0 <= chi < 195.0) or (295.0 <= chi < 305.0)):
self.allowedAngle[0]=True
else:
self.allowedAngle[0]=False
if chiId == 'chi2' and ((60.0 <= chi < 90.0) or (165.0 <= chi < 195.0) or (272.0 <= chi < 303.0)):
self.allowedAngle[1]=True
else:
self.allowedAngle[1]=False
if chiId == 'chi3' and ((75.0 <= chi < 105.0) or (255.0 <= chi < 285.0)):
self.allowedAngle[2]=True
else:
self.allowedAngle[2]=False
if chiId == 'chi4' and ((70.0 <= chi < 90.0) or (165.0 <= chi < 195.0) or (272.0 <= chi < 292.0)):
self.allowedAngle[3]=True
else:
self.allowedAngle[3]=False
if chiId == 'chi5' and ((75.0 <= chi < 95.0) or (130.0 <= chi < 150.0) or (210.0 <= chi < 230.0) or (270.0 <= chi < 290.0)):
self.allowedAngle[4]=True
else:
self.allowedAngle[4]=False
def internalClash(self,selection): #this function checks for internal clashes of a new conformation
atoms=getAtypes()
for atom1 in range(len(atoms)-1):
for atom2 in range(atom1+1, len(atoms)):
# skip exceptions
if knownExceptions[atom1][atom2]==1:
#print "Excepted %s and %s" % (atoms[atom1], atoms[atom2])
continue
sel1, sel2 = selection + " & name " + atoms[atom1], selection + " & name " + atoms[atom2]
dist=cmd.dist("tmp_dist", sel1, sel2)
#cmd.select("isNeighbor", "(neighbor "+ sel1 + ") & (" + sel2 +")")
#count=cmd.count_atoms("isNeighbor")
#cmd.delete("isNeighbor")
cmd.delete("tmp_dist")
if dist < internalClash_cutoff:
#print sel1, sel2, dist
return True
return False
def superpose(residue1,residue2):
#get the position of the selected residue's O atom
stored.xyz = []
cmd.iterate_state(1,residue2+" & name O","stored.xyz.append([x,y,z])")
#print stored.xyz.pop(0)
if cmd.pair_fit(residue1+" & name CA",residue2+" & name CA",
residue1+" & name N", residue2+" & name N",
residue1+" & name C", residue2+" & name C",
residue1+" & name CB",residue2+" & name CB"):
#set the label's O atom to the stored position
cmd.alter_state(1,residue1+" & name O","(x,y,z)=stored.xyz.pop(0)")
return True
else:
return False
def copyAndMove(residue1_name, residue2_name, picked_object1, numberOfLabel):
label="mtssl_"+str(numberOfLabel)
cmd.copy(label+"_copied", picked_object1)
superpose(label+"_copied", residue2_name)
def mtsslify(self, selected_object, selected_residue, numberOfLabel, thoroughness, cutoff, maxClash): #generate and check conformations semi-systematically
#max number of conformations
numberToFind=5000
if thoroughness == 'painstaking':
repeat=500
elif thoroughness == 'thorough search':
repeat=100
elif thoroughness == 'normal search':
repeat=30
numberToFind=200
elif thoroughness == 'quick search':
repeat=10
numberToFind=100
#generate the label and superpose onto selected position
generateMtssl(numberOfLabel)
label="mtssl_"+str(numberOfLabel)
print "Attempting superposition..."
if not superpose(label, selected_residue):
print "Superposition does not work. Glycine? Mutate to Ala first."
return
else:
print "Superposition worked!"
#create object with only the atoms around the label to speed everything up
protein=selected_object+" &! "+ selected_residue + " within 15.0 of "+label
cmd.create("labelEnvironment_"+label,protein)
#reset some counters and initialize variables
clashStateCounter=1
noClashStateCounter=1
internalClashCounter=1
snugglyFitStateCounter=1
chi1=0
chi2=0
chi3=0
chi4=0
chi5=0
if self.rotamers=='Unrestricted':
step=120
else:
step=30
print "Trying to find conformations for label %s with thoroughness: %s" % (label, thoroughness)
found=0
snugglyFitAtomCountList=[]
bestSnugglyFitAtomCount = 0
snugglyFitAtomCountSum = 0
bestSnugglyFitChiAngles = ""
cmd.select(label+"_r1a_head", label+" &! name N+CA+CB+O+C")
#by running this repeatedly with different starting angles, the conformational space is sampled more quickly then by using a very small step size
x=0
for x in range (0,repeat):
self.allowedAngle=[False,False,False,False,False]
offset1=int(random.random()*step)
offset2=int(random.random()*step)
offset3=int(random.random()*step)
offset4=int(random.random()*step)
offset5=int(random.random()*step)
#chi1 loop
for chi1 in range(0+offset1,360+offset1,step):
checkChi(self, chi1, 'chi1')
if self.allowedAngle[0]==True and numberToFind > found:
cmd.set_dihedral(label+" & name N",label+" & name CA",label+" & name CB",label+" & name SG",chi1,state=1,quiet=1)
#check which atoms of protein lie within specified cutoff
cmd.create(label+"_clashAtoms", "labelEnvironment_"+label+" within "+str(cutoff)+" of "+label+" & name SG",1,clashStateCounter,1)
bumps=cmd.count_atoms(label+"_clashAtoms & state "+str(clashStateCounter))
cmd.delete(label+"_clashAtoms")
if bumps > 0:
print ".",
else:
#chi2 loop
for chi2 in range(0+offset2,360+offset2,step):
checkChi(self, chi2, 'chi2')
if self.allowedAngle[1]==True and numberToFind > found:
cmd.set_dihedral(label+" & name CA",label+" & name CB",label+" & name SG",label+" & name SD",chi2,state=1,quiet=1)
cmd.create(label+"_clashAtoms", "labelEnvironment_"+label+" within "+str(cutoff)+" of "+label+" & name SD",1,clashStateCounter,1)
bumps=cmd.count_atoms(label+"_clashAtoms & state "+str(clashStateCounter))
cmd.delete(label+"_clashAtoms")
if bumps>0:
print ".",
else:
#chi3 loop
for chi3 in range (0+offset3,360+offset3,step):
checkChi(self, chi3, 'chi3')
if self.allowedAngle[2]==True and numberToFind > found:
cmd.set_dihedral(label+" & name CB",label+" & name SG",label+" & name SD",label+" & name CE",chi3,state=1,quiet=1)
cmd.create(label+"_clashAtoms", "labelEnvironment_"+label+" within "+str(cutoff)+" of "+label+" & name CE",1,clashStateCounter,1)
bumps=cmd.count_atoms(label+"_clashAtoms & state "+str(clashStateCounter))
cmd.delete(label+"_clashAtoms")
if bumps>0:
print ".",
else:
#chi4 loop
for chi4 in range (0+offset4,360+offset4,step):
checkChi(self, chi4, 'chi4')
if self.allowedAngle[3]==True and numberToFind > found:
cmd.set_dihedral(label+" & name SG",label+" & name SD",label+" & name CE",label+" & name C3",chi4,state=1,quiet=1)
#cmd.select(label+"_r1a_head", label+" &! name N+CA+CB+O+C")
cmd.create(label+"_clashAtoms", "labelEnvironment_"+label+" within "+str(cutoff)+" of "+label+"_r1a_head",1,clashStateCounter,1)
bumps=cmd.count_atoms(label+"_clashAtoms & state "+str(clashStateCounter))
cmd.delete(label+"_clashAtoms")
if bumps>0:
print ".",
else:
#chi5 loop
for chi5 in range (0+offset5,360+offset5,step):
checkChi(self, chi5, 'chi5')
if self.allowedAngle[4]==True and numberToFind > found:
cmd.set_dihedral(label+" & name SD",label+" & name CE",label+" & name C3",label+" & name C4",chi5,state=1,quiet=1)
cmd.create(label+"_clashAtoms", "labelEnvironment_"+label+" within "+str(cutoff)+" of "+label+"_r1a_head",1,clashStateCounter,1)
bumps=cmd.count_atoms(label+"_clashAtoms & state "+str(clashStateCounter))
cmd.delete(label+"_clashAtoms")
if bumps<=maxClash:
found+=1
if self.clashGuard=="on" and internalClash(self, label):
print found,
cmd.create(label+"_internal_clash", label, 1, internalClashCounter)
internalClashCounter+=1
else:
cmd.create(label+"_no_clash", label, 1, noClashStateCounter)
cmd.select("snugglyFitTest", "labelEnvironment_"+label+" & ("+label+"_r1a_head around 4.5)")
snugglyFitAtomCount=cmd.count_atoms("snugglyFitTest")
cmd.delete("snugglyFitTest")
#make entry in conformationList
thisConformation=[chi1,chi2,chi3,chi4,chi5,snugglyFitAtomCount,noClashStateCounter]
self.conformationList.append(thisConformation)
print found,
noClashStateCounter+=1
else:
print ".",
x+=1
#carriage return
print "\n"
if len(self.conformationList) > 0:
if self.thoroughness == 'painstaking':
createSnugglyFitConformations(label,self.conformationList)
polarPlot(self, label, self.conformationList)
finalCosmetics(self, label,numberOfLabel,found,thoroughness, maxClash,cutoff)
print "Done!"
def createSnugglyFitConformations(label,conformationList): #select conformations with the best fit to the molecular surface, rank them and create an object
print "Snuggliest fit(s):"
#calculate average atom count of all conformations
atomCountSum=0
snugglyFitList=[]
bestSnugglyFitAtomCount=0
for x in range (0,len(conformationList)):
thisConformation=conformationList[x]
atomCountSum+=thisConformation[5]
if thisConformation[5] > bestSnugglyFitAtomCount:
bestSnugglyFitAtomCount=thisConformation[5]
averageAtomCount=atomCountSum/len(conformationList)
#generate snugglyFitList: take only those conformations whose atom count is > 0.75 of top peak and higher than the average
counter=1
for x in range (0,len(conformationList)):
thisConformation=conformationList[x]
if thisConformation[5] > 0.75 * bestSnugglyFitAtomCount and thisConformation[5] > averageAtomCount:
snugglyFitList.append({'chi1':thisConformation[0],
'chi2':thisConformation[1],
'chi3':thisConformation[2],
'chi4':thisConformation[3],
'chi5':thisConformation[4],
'vdw':thisConformation[5],
'state':thisConformation[6]})
cmd.create(label+"_snuggly", label+"_no_clash", thisConformation[6], counter)
counter+=1
#sort snugglyFitList so that best fitting conformation is on top
snugglyFitList = sorted(snugglyFitList, key=itemgetter('vdw'))
snugglyFitList.reverse()
#print out the list
if len(snugglyFitList)>0:
for i in range (0,len(snugglyFitList)):
print "Conformation %i: \t\t%i \t\t\t vdW contacts" %(snugglyFitList[i]['state'],snugglyFitList[i]['vdw'])
print "Average vdW contacts of all possible conformations: ",averageAtomCount
def finalCosmetics(self, label, numberOfLabel, found, thoroughness,maxClash,cutoff): #make everything look nice
if found >= 1:
print "Found %i conformations." %found
#show all conformations and do some coloring
cmd.set("all_states",1)
self.toggleStatesCaption='Toggle states: ON'
cmd.color("blue",label+"_no_clash")
cmd.color("red", "name O1")
cmd.disable(label)
cmd.disable(label+"_internal_clash")
cmd.show("spheres", "name O1")
cmd.set("sphere_scale", "0.2")
identifierLabel="%s|%s|%s|%1.2f|%i|%s" %(label,self.mode, self.rotamers, cutoff, maxClash, thoroughness)
print identifierLabel
cmd.pseudoatom(label+"_label", label)
cmd.label(label+"_label", `identifierLabel`)
cmd.show("label")
cmd.group("mtsslWiz_"+str(numberOfLabel), label+"*"+","+"labelEnvironment_"+label)
#cmd.hide("label")
else:
print "Sorry, I did not find anything. Your options are:\n1) Try again or\n2) Try to increase 'thoroughness' (now: "+str(thoroughness)+"), \nincrease'maxClash' (now: "+str(maxClash)+") or \ndecrease cutoff (now: "+str(cutoff)+")."
cmd.delete(label+"*")
print label
def polarPlot(self,label,conformationList): #generate file for polar plot. Use polar_plot.py to plot it.
if self.writeToFile=='yes':
chiFile=open(label+"_chiFile.txt", 'w')
for x in range (0, len(conformationList)):
thisConformation=conformationList[x]
chiFile.write("%s %s %s %s %s\n" % (thisConformation[0],thisConformation[1],thisConformation[2],thisConformation[3],thisConformation[4]))
chiFile.close()
#calculate distances between all possible conformations
def quick_dist(self, s1, s2, inFile=None):
if self.writeToFile=='yes':
filename="distances_%s-%s.txt" %(self.picked_object1,self.picked_object2)
filename.replace(' ', '_')
f = open(filename, 'w')
s=""
s+="DIST\n"
distanceList=[]
#find the amount of conformations
m1States=cmd.count_states(s1)
m2States=cmd.count_states(s2)
#do the distance calculation for all states
for i in range (1,m1States+1):
print ".",
for j in range (1,m2States+1):
m1 = cmd.get_model(s1,i)
m2 = cmd.get_model(s2,j)
for c1 in range(len(m1.atom)):
for c2 in range(len(m2.atom)):
#current distance
currentDistance=math.sqrt(sum(map(lambda f: (f[0]-f[1])**2, zip(m1.atom[c1].coord,m2.atom[c2].coord))))
distanceList.append(currentDistance)
#print out table
s+="%3.2f\n" % (currentDistance)
cmd.distance(s1,s2)
#calculate cbeta for comparison
s1=self.picked_object1+" & name CB"
s2=self.picked_object2+" & name CB"
m1 = cmd.get_model(s1,1)
m2 = cmd.get_model(s2,1)
for c1 in range(len(m1.atom)):
for c2 in range(len(m2.atom)):
cBeta=math.sqrt(sum(map(lambda f: (f[0]-f[1])**2, zip(m1.atom[c1].coord,m2.atom[c2].coord))))
s+="\n"
cmd.dist("cB_"+self.picked_object1+"_"+self.picked_object2, self.picked_object1+" & name CB", self.picked_object2+" & name CB")
if self.writeToFile=='yes':
f.write(s)
f.close()
print calculateStatistics(distanceList)
print "Cbeta distance: %3.1f" %cBeta
def calculateStatistics(distanceList_strings): #create distance histogram...
statisticsResult=""
#easy statistics
distanceList=sorted([float(x) for x in distanceList_strings])
average = sum(distanceList)/len(distanceList)
median = distanceList[len(distanceList)/2]
longest = distanceList[len(distanceList)-1]
shortest = distanceList[0]
#generate histogram
bins=[]
bins.append(shortest)
binSize=(longest-shortest)/10
for i in range (1, 10, 1):
bins.append(shortest + i * binSize)
hist,bin_edges=numpy.histogram(distanceList,bins=bins,normed=True)
histDict={}
histZoomFactor=100
max_freq=0
#convert histogram to dictionary for easier generation of text histogram
print
for i in range(0,len(hist),1):
histDict[i]=int(round(hist[i]*histZoomFactor))
#print histDict[i]
if histDict[i] > max_freq:
max_freq = histDict[i]
#print out stuff
statisticsResult+="Distance histogram:\n"
for i in range(max_freq, -1, -1):
for bin in sorted(histDict.keys()):
if histDict[bin] >= i:
statisticsResult+='#'
else:
statisticsResult+=" "
statisticsResult+="\n"
statisticsResult+= "Average distance: %3.2f\n" %average
statisticsResult+= "Median of distribution: %3.2f\n" %median
statisticsResult+= "Shortest distance: %3.2f\n" % shortest
statisticsResult+= "Longest distance: %3.2f" %longest
return statisticsResult
def generateMtssl(numberOfLabel): #create a mtssl label object.
cmd.read_pdbstr("""HEADER MTSSL\n
COMPND coordinates of R1A from program: libcheck\n
CRYST1 100.000 100.000 100.000 90.00 90.00 90.00 P 1\n
SCALE1 0.010000 0.000000 0.000000 0.00000\n
SCALE2 0.000000 0.010000 0.000000 0.00000\n
SCALE3 0.000000 0.000000 0.010000 0.00000\n
ATOM 1 N R1A A 1 0.201 -0.038 -0.149 1.00 20.00 N\n
ATOM 2 CA R1A A 1 1.258 1.007 -0.271 1.00 20.00 C\n
ATOM 4 CB R1A A 1 2.056 0.796 -1.554 1.00 20.00 C\n
ATOM 7 SG R1A A 1 3.667 1.492 -1.387 1.00 20.00 S\n
ATOM 8 SD R1A A 1 4.546 1.587 -3.180 1.00 20.00 S\n
ATOM 9 CE R1A A 1 5.573 3.020 -3.244 1.00 20.00 C\n
ATOM 12 C3 R1A A 1 6.644 3.007 -4.321 1.00 20.00 C\n
ATOM 13 C4 R1A A 1 7.349 4.109 -4.593 1.00 20.00 C\n
ATOM 15 C5 R1A A 1 8.361 3.885 -5.680 1.00 20.00 C\n
ATOM 16 C7 R1A A 1 9.758 4.118 -5.119 1.00 20.00 C\n
ATOM 20 C6 R1A A 1 8.092 4.808 -6.859 1.00 20.00 C\n
ATOM 24 N1 R1A A 1 8.144 2.482 -5.989 1.00 20.00 N\n
ATOM 25 O1 R1A A 1 8.792 1.889 -6.835 1.00 20.00 O\n
ATOM 26 C2 R1A A 1 7.092 1.857 -5.197 1.00 20.00 C\n
ATOM 27 C8 R1A A 1 7.642 0.712 -4.360 1.00 20.00 C\n
ATOM 31 C9 R1A A 1 5.961 1.403 -6.123 1.00 20.00 C\n
ATOM 35 C R1A A 1 0.670 2.388 -0.261 1.00 20.00 C\n
ATOM 36 O R1A A 1 -0.298 2.670 -0.967 1.00 20.00 O\n""","mtssl_"+ str(numberOfLabel))