Shelxpro is lousy at dealing with the conversion of disordered residues from CNS-formatted .pdb files to Shelxl-formatted .ins files. If you want to keep them out in initial Shelxl runs and add them in later, that's ok. But, you've probably spent hours looking at maps and refining these alternate conformations in CNS, and you want to keep them from the get-go in Shelxl.
In short, you need to set the alternate comformations up manually in
your .ins file with the PART instruction. Below are the details
of what you'll get initially and how to fix it.
If you have alternate conformations, such as two O
positions in a Serine residue, you might define them in your CNS file something
like this:
First you define the residue with segment ID's for the majority of the protein (AAAA) and for the first of the alternate conformations (AC1),
ATOM 473 N SER 68
21.870 14.372 19.711 1.00 6.81 AAAA
ATOM 474 CA SER 68 22.638
13.136 19.726 1.00 7.89 AAAA
ATOM 475 CB SER 68 22.441
12.403 21.054 1.00 10.99 AAAA
ATOM 476 OG SER 68 21.071
12.174 21.317 0.50 14.58 AC1
ATOM 477 C SER 68
22.132 12.304 18.552 1.00 7.39 AAAA
ATOM 478 O SER 68
20.943 11.986 18.465 1.00 7.94 AAAA
. . . and somewhere else in the .pdb file, you define the other alternate conformation (AC2),
ATOM 1639 OG SER 68 21.537
11.965 21.876 0.50 13.45 AC2
Running this through Shelxpro, you would get this:
RESI 68 SER
N 3 0.456859
0.251183 0.246936 11.00000
0.08328
CA 1 0.457339 0.229514
0.247206 11.00000 0.08968
C 1 0.442274
0.214305 0.232672 11.00000
0.08838
O 4 0.421327
0.209382 0.231385 11.00000
0.09317
CB 1 0.449143 0.214084
0.263779 11.00000 0.30085
OG 4 0.427784 0.211529
0.269367 10.50000 0.21397
. . . and instead of the correct alternate conformation command, you would get the following somewhere farther down in the .ins file,
RESI 68 SER
OG 4 0.448548 0.198664
0.266939 10.50000 0.12765
This won't work. Trust me.
Set up PARTs:
As the default in any .ins file, everything starts out in PART 0.
First, duplicate CB of the Ser and put it into PARTs 1 and 2. Put the first OG position into PART 1, and the second OG into PART 2. End the residue with PART 0.
Finally, get rid of the second RESI 68 SER instruction. What you end up with for residue Ser68 should look like this:
RESI 68 SER
N 3 0.456859
0.251183 0.246936 11.00000
0.08328
CA 1 0.457339 0.229514
0.247206 11.00000 0.08968
C 1 0.442274
0.214305 0.232672 11.00000
0.08838
O 4 0.421327
0.209382 0.231385 11.00000
0.09317
PART 1
CB 1 0.449143 0.214084
0.263779 10.50000 0.30085
OG 4 0.427784 0.211529
0.269367 10.50000 0.21397
PART 2
CB 1 0.449143 0.214084
0.263779 10.50000 0.30085
OG 4 0.448548 0.198664
0.266939 10.50000 0.12765
PART 0
QUIRK! Even though only the O
is in an alternate conformation, you also need to have the C
as part of PARTs 1 and 2. I've tried, and it doesn't work when you
ONLY have the OG there without the CB.