NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type subtype subsubtype
374598 1eit cing 4-filtered-FRED Wattos check stereo assignment distance


data_1eit


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        29
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      10.3
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   2.351
    _Stereo_assign_list.Total_e_high_states  29.783
    _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  2 CYS QB  6 no  100.0  89.0 0.785 0.882 0.097 10  2 no 0.304 0 0 
       1  3 VAL QG  1 no  100.0 100.0 8.627 8.627 0.000 17 11 no 0.000 0 0 
       1  4 PRO QD 26 no  100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  4 PRO QG 25 no   20.0  16.7 0.045 0.270 0.225  2  0 no 0.500 0 1 
       1  5 GLU QB  4 no   30.0  57.7 0.294 0.510 0.216 10  0 no 0.479 0 0 
       1  5 GLU QG  2 no  100.0  84.6 1.248 1.475 0.228 12  3 no 0.926 0 1 
       1  6 ASN QB  5 no   50.0  34.0 0.173 0.507 0.334 10  2 no 0.415 0 0 
       1  6 ASN QD 16 yes  90.0  66.2 0.173 0.262 0.089  6  5 no 0.926 0 1 
       1  7 GLY QA 15 no  100.0 100.0 0.067 0.067 0.000  6  4 no 0.307 0 0 
       1  9 CYS QB 14 no  100.0   0.0 0.000 0.075 0.075  6  4 no 0.335 0 0 
       1 11 ASP QB 17 no  100.0  99.3 1.626 1.638 0.012  4  0 no 0.171 0 0 
       1 12 TRP QB 24 no   40.0  99.1 0.206 0.208 0.002  2  0 no 0.106 0 0 
       1 13 TYR QB 23 no   30.0  98.3 0.090 0.091 0.002  2  0 no 0.094 0 0 
       1 14 ASP QB 18 no   80.0 100.0 0.098 0.098 0.000  4  2 no 0.000 0 0 
       1 16 CYS QB 13 no  100.0  74.5 0.414 0.556 0.142  6  0 no 0.305 0 0 
       1 17 CYS QB  8 no  100.0  98.7 3.124 3.165 0.041  9  2 no 0.251 0 0 
       1 18 GLU QB 22 no  100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 19 GLY QA 10 no  100.0  83.9 2.368 2.821 0.453  7  1 no 0.266 0 0 
       1 20 PHE QB 12 no  100.0  99.1 0.038 0.038 0.000  7  4 no 0.264 0 0 
       1 22 CYS QB 21 no    0.0   0.0 0.000 0.010 0.010  2  0 no 0.188 0 0 
       1 23 SER QB  3 no  100.0  99.0 2.989 3.019 0.031 11  4 no 0.216 0 0 
       1 27 PRO QB 20 no   70.0 100.0 0.087 0.087 0.000  2  0 no 0.000 0 0 
       1 28 PRO QG 19 no  100.0 100.0 1.840 1.840 0.000  2  0 no 0.041 0 0 
       1 30 CYS QB  7 no  100.0  80.9 1.123 1.388 0.265  9  0 no 0.435 0 0 
       1 31 ILE QG 28 no  100.0  97.7 1.242 1.271 0.030  1  0 no 0.203 0 0 
       1 32 CYS QB  9 yes 100.0  64.7 0.183 0.282 0.100  9  5 no 0.357 0 0 
       1 33 ARG QB 11 no  100.0   0.0 0.000 0.000 0.000  7  4 no 0.000 0 0 
       1 35 ASN QB 27 no   50.0  99.8 0.188 0.188 0.000  1  0 no 0.068 0 0 
       1 35 ASN QD 29 yes 100.0 100.0 0.406 0.406 0.000  1  1 no 0.007 0 0 
    stop_

save_



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