[bug #21813] file recognition -- March 18, 2014 - 12:16

Follow-up Comment #3, bug #21813 (project relax):

A blast pdb search for:

MLITKIVGHIDDYESSDKKVDWLEVEWEDLNKRILRKETENGTDIAIKLENSGTLRYGDVLYESDDTLIAIRTKLEKVYVIKPQTMQEMGKMAFEIGNRHTMCIIEDDEILVRYDKTLEKLIDEVGVSYEQSERRFKEPFKYRGHQH

Gave:
Chain A, Crystal Structure Of Bacillus Pasteurii Uree At 1.7 A. Type Ii
Crystal Form.
http://www.pdb.org/pdb/explore/explore.do?structureId=1EAR

Instead of reading from the spin file, one could do:

# Create spins
#script("resi.py")

# Read PDB using A as the alternative coordinate
structure.read_pdb('1EAR.pdb', set_mol_name='1EAR_alt_A', alt_loc="A")
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@NE1', ave_pos=True)
spin.isotope('15N', spin_id='@N*')


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