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NMR structures are deposited as a set of averaged structures. This little script colours the alpha atoms of each residue with respect to their observed mobility. The geometric centres of each residue in each model are used to calculate the rmsd compared to the averaged position of each residue.



NMR_rmsd.py <pdb file>


Model 7 of 7GTA.pdb. Backbone coloured by rmsd for each residue geo-centre
File:NMRvar.Coloured 7GTA.0010.png
Model 10 of 7GTA.pdb. Backbone coloured by rmsd for each residue geo-centre

Images were made using VMD/Tachyon


#!/usr/bin/env python
'''set beta field to RMSD of residues in different NMR models by Ch. Fufezan 2009

usage: NMR_rmsd.py <pdb file>'''

import sys, os, time
from p3d import protein as protein
import p3d.vector
from collections import defaultdict as ddict

if (__name__ == '__main__'):
	if (len(sys.argv) != 2):
		print (__doc__)
	pdb = protein.Protein(sys.argv[1],BSPTree=False)
	query Set alphas to have one atom per residue from both chains
	for i,alpha in enumerate(pdb.query('alpha and model 1')):
		allAtomsOfResidue = alpha.allAtomsOfSameResidue()
		#print('Residue',alpha.resid,'counted Atoms',len(allAtomsOfResidue))
		geoCentres = []
		meanGeoCentre = p3d.vector.Vector()
		for model,hashed in pdb.hash['model'].items():
			zeroVector = p3d.vector.Vector()
			for atom in (allAtomsOfResidue & hashed):
				zeroVector += atom
			#print('model',model,'counted Atoms',len(allAtomsOfResidue & hashed),'centre of geo',zeroVector.info())
			meanGeoCentre += zeroVector
		meanGeoCentre = meanGeoCentre/len(pdb.hash['model'].keys())
		#print('mean geo centre',meanGeoCentre.info())
		rmsd = 0
		for geoCentre in geoCentres:
			d = meanGeoCentre.distanceTo(geoCentre)
			if d > rmsd:
				rmsd = d
		alpha.beta = rmsd