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
614512 1cqu 4551 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1cqu


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        35
    _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          18
    _Stereo_assign_list.Total_e_low_states   0.493
    _Stereo_assign_list.Total_e_high_states  22.333
    _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  1 MET QB 32 no 100.0  99.1 2.093 2.112 0.019  1 0 no 0.206 0 0 
       1  1 MET QG 31 no  11.1  91.5 0.006 0.007 0.001  1 0 no 0.059 0 0 
       1  3 VAL QG  2 no 100.0  97.1 1.017 1.047 0.030 10 0 no 0.189 0 0 
       1  5 PHE QB  6 no 100.0 100.0 0.018 0.018 0.000  7 0 no 0.324 0 0 
       1  5 PHE QD 35 no  77.8  79.4 0.080 0.101 0.021  1 1 no 0.733 0 2 
       1  6 LEU QD 22 no 100.0 100.0 1.478 1.478 0.000  2 0 no 0.000 0 0 
       1  8 ASP QB 30 no  83.3  99.8 0.587 0.588 0.001  1 0 no 0.104 0 0 
       1  9 VAL QG 13 no 100.0  97.6 4.146 4.247 0.101  4 1 no 0.733 0 2 
       1 11 GLY QA 21 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 13 GLY QA  5 no  88.9  97.6 1.368 1.401 0.033  7 0 no 0.356 0 0 
       1 15 LYS QD 29 no 100.0  98.4 1.715 1.743 0.028  1 0 no 0.326 0 0 
       1 16 GLY QA  4 no 100.0   0.0 0.000 0.000 0.000  8 0 no 0.000 0 0 
       1 17 GLU QB 16 no 100.0  99.0 0.932 0.941 0.009  3 0 no 0.173 0 0 
       1 17 GLU QG 20 no  83.3 100.0 0.112 0.112 0.000  2 0 no 0.000 0 0 
       1 20 ASN QB 12 no 100.0  97.4 3.701 3.802 0.100  4 1 no 0.374 0 0 
       1 20 ASN QD 34 no 100.0   0.0 0.000 0.000 0.000  1 1 no 0.000 0 0 
       1 21 VAL QG  1 no 100.0  98.2 0.952 0.969 0.017 11 1 no 0.148 0 0 
       1 23 ASP QB 15 no  88.9  70.6 0.051 0.072 0.021  3 0 no 0.315 0 0 
       1 24 GLY QA 28 no 100.0 100.0 0.077 0.077 0.000  1 0 no 0.000 0 0 
       1 25 TYR QB 11 no   0.0   0.0 0.000 0.011 0.011  4 0 no 0.101 0 0 
       1 27 ASN QB 23 no 100.0  91.5 0.720 0.787 0.067  2 1 no 0.290 0 0 
       1 27 ASN QD 33 no 100.0 100.0 0.067 0.067 0.000  1 1 no 0.290 0 0 
       1 28 ASN QB 17 no  88.9  99.3 0.249 0.251 0.002  3 2 no 0.117 0 0 
       1 28 ASN QD 24 no  72.2 100.0 0.097 0.097 0.000  2 2 no 0.017 0 0 
       1 29 PHE QB 10 no  94.4 100.0 0.065 0.065 0.000  4 0 no 0.000 0 0 
       1 30 LEU QD  3 no 100.0  97.7 0.433 0.443 0.010  9 1 no 0.205 0 0 
       1 31 PHE QB  7 no 100.0  97.0 0.044 0.045 0.001  6 0 no 0.232 0 0 
       1 32 LYS QB 27 no  11.1  99.5 0.067 0.068 0.000  1 0 no 0.055 0 0 
       1 34 GLY QA 19 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 37 ILE QG 14 no  16.7  91.3 0.168 0.184 0.016  3 0 no 0.361 0 0 
       1 38 GLU QG 26 no  44.4  99.2 0.273 0.275 0.002  1 0 no 0.101 0 0 
       1 43 ASN QB  9 no 100.0 100.0 0.453 0.453 0.000  5 2 no 0.028 0 0 
       1 43 ASN QD  8 no 100.0  99.9 0.871 0.872 0.001  6 2 no 0.074 0 0 
       1 44 LEU QD 18 no   5.6  91.8 0.000 0.000 0.000  2 0 no 0.011 0 0 
       1 48 GLU QB 25 no  94.4  17.4 0.000 0.001 0.001  1 0 no 0.098 0 0 
    stop_

save_



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