[phenixbb] a double conformation residue included in metal coordination file

7 Jun 2011

      HI all,

In my structure, there is a double conformation residue and on
conformation is coordinated to a metal.
I use phenix.metal_coordination to generate a elbow.edits file. In
such file the restraint listed as:
refinement.geometry_restraints.edits {
  bond {
    action = *add
    atom_selection_1 = name MG   and chain B and resname MG and resseq 2001
    atom_selection_2 = name  OD2 and altid A and chain B and resname
ASP and resseq  271
    distance_ideal = 2.070000
    sigma = 0.100
  }
}

But when I use this file for refinement, I got an error message:

Sorry: No atom selected: "name OD2 and altid A and chain B and resname
ASP and resseq 271"

I also check my PDB file:
ATOM   6100  N  AASP B 271     -19.420  19.064  51.907  0.50115.36           N
ANISOU 6100  N  AASP B 271    14002  14643  15186   -598    738  -1235       N
ATOM   6101  CA AASP B 271     -18.016  18.977  51.528  0.50127.08           C
ANISOU 6101  CA AASP B 271    15508  16123  16656   -585    725  -1202       C
ATOM   6102  C  AASP B 271     -17.194  19.859  52.460  0.50105.81           C
ANISOU 6102  C  AASP B 271    12832  13418  13952   -583    730  -1182       C
ATOM   6103  O  AASP B 271     -17.750  20.593  53.277  0.50 67.89           O
ANISOU 6103  O  AASP B 271     8027   8614   9153   -586    738  -1193       O
ATOM   6104  CB AASP B 271     -17.818  19.429  50.080  0.50154.71           C
ANISOU 6104  CB AASP B 271    18986  19641  20157   -560    689  -1204       C
ATOM   6105  CG AASP B 271     -18.871  18.868  49.141  0.50167.83           C
ANISOU 6105  CG AASP B 271    20622  21317  21830   -559    682  -1230       C
ATOM   6106  OD1AASP B 271     -18.804  17.661  48.823  0.50157.05           O
ANISOU 6106  OD1AASP B 271    19265  19945  20462   -568    691  -1224       O
ATOM   6107  OD2AASP B 271     -19.758  19.638  48.708  0.50156.92           O
ANISOU 6107  OD2AASP B 271    19211  19952  20460   -550    666  -1256       O
ATOM   6108  N  BASP B 271     -19.303  18.972  52.212  0.50115.36           N
ANISOU 6108  N  BASP B 271    14002  14643  15186   -598    738  -1235       N
ATOM   6109  CA BASP B 271     -17.822  18.681  52.128  0.50127.08           C
ANISOU 6109  CA BASP B 271    15508  16123  16656   -585    725  -1202       C
ATOM   6110  C  BASP B 271     -17.006  19.773  52.851  0.50105.81           C
ANISOU 6110  C  BASP B 271    12832  13418  13952   -583    730  -1182       C
ATOM   6111  O  BASP B 271     -17.610  20.704  53.419  0.50 67.89           O
ANISOU 6111  O  BASP B 271     8027   8614   9153   -586    738  -1193       O
ATOM   6112  CB BASP B 271     -17.514  18.729  50.592  0.50154.71           C
ANISOU 6112  CB BASP B 271    18986  19641  20157   -560    689  -1204       C
ATOM   6113  CG BASP B 271     -16.455  17.692  50.152  0.50167.83           C
ANISOU 6113  CG BASP B 271    20622  21317  21830   -559    682  -1230       C
ATOM   6114  OD1BASP B 271     -16.846  16.720  49.601  0.50157.05           O
ANISOU 6114  OD1BASP B 271    19265  19945  20462   -568    691  -1224       O
ATOM   6115  OD2BASP B 271     -15.310  17.950  50.520  0.50156.92           O
ANISOU 6115  OD2BASP B 271    19211  19952  20460   -550    666  -1256       O

Is there something wrong?

Thank you very much!

yamei yu

[phenixbb] a double conformation residue included in metal coordination file

Yamei Yu