NMR Restraints Grid

Result table
(Save to zip file containing files for each block)

image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype

450086 2pta cing recoord 4-filtered-FRED Wattos check stereo assignment distance

data_2pta


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.103
    _Stereo_assign_list.Total_e_high_states  13.122
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1  7 PRO QB 16 no 100.0  99.4 0.788 0.793 0.005  2 0 no 0.134 0 0 
       1  7 PRO QD  7 no 100.0  99.9 0.146 0.146 0.000  5 0 no 0.041 0 0 
       1  7 PRO QG 18 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1 11 TYR QB  5 no 100.0  97.0 0.454 0.468 0.014  7 3 no 0.151 0 0 
       1 12 PRO QB 15 no 100.0  97.0 1.537 1.585 0.047  2 0 no 0.244 0 0 
       1 12 PRO QD  2 no 100.0  99.9 0.089 0.089 0.000  9 4 no 0.030 0 0 
       1 12 PRO QG 17 no 100.0  58.5 0.025 0.044 0.018  2 1 no 0.221 0 0 
       1 15 LYS QB  1 no 100.0 100.0 1.507 1.507 0.000 11 1 no 0.033 0 0 
       1 17 GLU QG 14 no  85.0  99.9 0.226 0.226 0.000  2 0 no 0.048 0 0 
       1 19 GLY QA 13 no 100.0   0.0 0.000 0.016 0.016  2 0 no 0.165 0 0 
       1 20 TYR QB  3 no 100.0 100.0 2.591 2.592 0.000  8 1 no 0.047 0 0 
       1 21 PRO QD  8 no 100.0 100.0 1.681 1.681 0.000  5 2 no 0.047 0 0 
       1 24 LYS QB  6 no 100.0 100.0 1.311 1.312 0.000  6 0 no 0.032 0 0 
       1 25 CYS QB  9 no 100.0 100.0 1.298 1.298 0.000  4 0 no 0.000 0 0 
       1 27 ASN QB 12 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 32 CYS QB  4 no 100.0  99.9 0.709 0.710 0.001  7 0 no 0.100 0 0 
       1 33 PHE QB 11 no 100.0 100.0 0.654 0.654 0.000  2 0 no 0.000 0 0 
       1 34 GLY QA 10 no  25.0  64.3 0.002 0.004 0.001  2 0 no 0.117 0 0 
    stop_

save_

Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Thursday, July 4, 2024 1:02:32 PM GMT (wattos1)

image	mrblock_id	pdb_id	cing	in_recoord	stage	program	type	subtype	subsubtype
	450086	2pta	cing	recoord	4-filtered-FRED	Wattos	check	stereo assignment	distance