NMR Restraints Grid

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

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	430402	2jof	15169	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2jof


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  10.0
    _Stereo_assign_list.Model_count          28
    _Stereo_assign_list.Total_e_low_states   6.035
    _Stereo_assign_list.Total_e_high_states  27.771
    _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  5 GLN QB  7 no 100.0  95.7 0.231 0.241 0.010  8 0 no  0.192  0   0 
       1  6 TRP QB  2 no 100.0  92.6 0.889 0.960 0.071 10 0 no  0.319  0   0 
       1  7 LEU QB  4 no 100.0  71.1 3.140 4.415 1.275 10 4 yes 1.352 28 112 
       1  7 LEU QD  1 no 100.0  54.4 4.574 8.406 3.832 14 4 yes 1.095 10 159 
       1  9 ASP QB  3 no 100.0  98.0 5.106 5.211 0.105 10 4 no  0.762  0   3 
       1 11 GLY QA 15 no 100.0 100.0 2.484 2.484 0.000  4 2 no  0.071  0   0 
       1 12 PRO QB 16 no 100.0 100.0 0.064 0.064 0.000  3 1 no  0.366  0   0 
       1 12 PRO QD  6 no 100.0  82.2 0.809 0.985 0.175  9 5 no  0.404  0   0 
       1 12 PRO QG 17 no  75.0  86.2 0.066 0.076 0.010  3 2 no  0.276  0   0 
       1 14 SER QB  8 no 100.0  86.7 0.906 1.045 0.139  8 4 no  0.762  0   4 
       1 15 GLY QA 13 no 100.0  99.3 0.121 0.121 0.001  4 0 no  0.088  0   0 
       1 17 PRO QB 14 no  60.7  57.7 0.071 0.123 0.052  4 2 no  0.390  0   0 
       1 17 PRO QD 10 no 100.0  73.2 0.213 0.291 0.078  6 3 no  0.390  0   0 
       1 17 PRO QG 18 no 100.0 100.0 0.009 0.009 0.000  2 1 no  0.200  0   0 
       1 18 PRO QB  9 no 100.0  67.9 0.274 0.403 0.129  6 1 no  0.550  0   1 
       1 18 PRO QD 20 no 100.0 100.0 1.288 1.288 0.000  1 0 no  0.008  0   0 
       1 18 PRO QG 19 no 100.0 100.0 0.266 0.266 0.000  1 0 no  0.000  0   0 
       1 19 PRO QB 12 no 100.0  95.1 0.194 0.204 0.010  5 0 no  0.278  0   0 
       1 19 PRO QD  5 no 100.0  84.4 0.607 0.719 0.112 10 5 no  0.310  0   0 
       1 19 PRO QG 11 no 100.0  92.5 0.425 0.459 0.034  6 4 no  0.211  0   0 
    stop_

save_

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