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Re: [ccp4bb]: REFMAC alternate conformations
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mwilkers wrote:
>
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> Does anyone know how to input possible alternate conformations of an amino
> acid into REFMAC. Will I need two sets of coordinates?
>
> Matt W.
This isnt really a refmac problem - refmac reads the stdd PDB input
See A B used to define first / second conformers.
Dont forget occupancies should add up to 1
ATOM 183 ND2 ASN B 3 -19.333 3.415 12.473 1.00 35.00
ATOM 190 N GLN B 4 -14.509 3.031 9.767 1.00 12.52
ATOM 196 CA GLN B 4 -13.137 2.542 9.571 1.00 22.69
ATOM 197 C GLN B 4 -12.213 3.224 10.580 1.00 13.29
ATOM 198 O GLN B 4 -12.347 4.333 11.118 1.00 20.53
ATOM 195 CB GLN B 4 -12.666 2.760 8.116 1.00 39.18
ATOM 194 CG AGLN B 4 -13.007 1.731 7.035 0.60 11.45
ATOM 28 CG BGLN B 4 -12.978 1.763 6.996 0.40 37.30
ATOM 193 CD AGLN B 4 -12.270 0.520 6.830 0.60 12.42
ATOM 27 CD BGLN B 4 -14.070 2.781 6.746 0.40 32.97
ATOM 192 OE1AGLN B 4 -12.812 -0.612 6.494 0.60 17.67
ATOM 26 OE1BGLN B 4 -14.059 3.957 7.112 0.40 40.00
ATOM 191 NE2AGLN B 4 -10.898 0.624 6.949 0.60 28.94
ATOM 25 NE2BGLN B 4 -15.108 2.179 6.165 0.40 35.67
etc
Eleanot
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Eleanor J.Dodson, York Structural Biology Laboratory,
Chemistry Department,
University of York, Y01 5DD Heslington, U.K.
Tel: Work: +44 (1904) 32 82 53 Home +44 (1904) 42 44 49
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