Using dipolar coupling restraints in Rosetta v2.3

[jharamesh]

I’m having trouble getting Rosetta v2.3 to accept my dipolar coupling data in an abrelax run. My NOE data (as a .cst file) is read in just fine and it appears that Rosetta is using it. Unfortunately, Rosetta can’t recognize my “dipolar type” and does not use any of my dipolar restraints.

Here is the terminal output:

dipolar constraints: ./t000_.dpl
RosettaNMR-v2_0 compliant
H-N RDCs, subset from xxxx
Rx
undefined dipolar type
residue1 9 atom1 1 residue2 9 atom2 999 data set 1
NOTICE: unrecognized dipolar type in dipolar constraints file
residue 1: 9 atom 1: 1 residue 2: 9 atom 2: 999 data set: 999
This constraint will not be used

Here is the the first few lines of my dipolar restraint file:
RosettaNMR-v2_0 compliant
H-N RDCs, subset from xxxx
Rx
23
a 9 N 9 H -1.70
a 15 N 15 H 6.32
a 16 N 16 H -5.66
a 24 N 24 H 5.23
a 25 N 25 H 7.91

I then get a very long output iterating the following over each residue that I have provided dipolar couplings for in the .dpl file:

residue1 59 atom1 1 residue2 59 atom2 999 data set 1
undefined dipolar type

Here is my Rosetta command:
${rosetta} aa t000 _ -silent -output_silent -constant_seed -jran 1230500 -cst LIMnoe.cst -dpl dpl_hn -increase_cycles 10 -new_centroid_packing -abrelax -output_chi_silent -stringent_relax -vary_omega -omega_weight 0.5 -farlx -ex1 -ex2 -termini -short_range_hb_weight 0.50 -long_range_hb_weight 1.0 -no_filters -rg_reweight 0.5 -rsd_wt_helix 0.5 -rsd_wt_loop 0.5 -output_all -accept_all -do_farlx_checkpointing -relax_score_filter -record_irms_before_relax -acceptance_rate 1.0 -filter1a 10000 -filter1b 10000 -nstruct 5

I have a feeling that the problem lies in my formatting for the .dpl file, but I followed the formatting instructions exactly.
Does anyone have any ideas what the problems could be?

[Author]

Posts