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
436209 2k0l 15651 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2k0l


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _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   0.013
    _Stereo_assign_list.Total_e_high_states  149.830
    _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  25 LEU QD 17 no 100.0 100.0  3.041  3.041 0.000  9  4 no 0.022 0 0 
       1  52 LEU QD 19 no  90.0 100.0  1.874  1.874 0.000  2  0 no 0.004 0 0 
       1  62 VAL QG  9 no 100.0 100.0 13.697 13.697 0.000 24  8 no 0.013 0 0 
       1  66 LEU QD  2 no 100.0 100.0  7.389  7.389 0.000 41 23 no 0.021 0 0 
       1  84 VAL QG 18 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.007 0 0 
       1  94 VAL QG 11 no 100.0  99.8  0.350  0.351 0.001 21 11 no 0.027 0 0 
       1  96 LEU QD  8 no 100.0  99.9  1.201  1.202 0.001 26 15 no 0.034 0 0 
       1 100 LEU QD  4 no 100.0 100.0 11.106 11.106 0.000 31 16 no 0.017 0 0 
       1 108 LEU QD  3 no 100.0 100.0  5.812  5.813 0.001 32  8 no 0.034 0 0 
       1 114 LEU QD  5 no 100.0 100.0  4.903  4.905 0.001 28 16 no 0.038 0 0 
       1 118 VAL QG 13 no 100.0 100.0 11.850 11.851 0.001 17 10 no 0.030 0 0 
       1 141 VAL QG 15 no 100.0 100.0  6.993  6.993 0.000 15  5 no 0.011 0 0 
       1 144 VAL QG 12 no 100.0 100.0 12.060 12.060 0.000 20  4 no 0.030 0 0 
       1 149 VAL QG  1 no 100.0 100.0 35.810 35.812 0.002 49 18 no 0.038 0 0 
       1 153 VAL QG 14 no 100.0 100.0  9.722  9.723 0.001 16  0 no 0.034 0 0 
       1 161 LEU QD  6 no 100.0 100.0  5.733  5.735 0.002 27 17 no 0.040 0 0 
       1 184 LEU QD 16 no 100.0 100.0  4.665  4.665 0.000 11 10 no 0.011 0 0 
       1 186 LEU QD  7 no 100.0 100.0 11.123 11.124 0.001 26 15 no 0.033 0 0 
       1 188 VAL QG 10 no 100.0  99.9  2.486  2.488 0.002 22  2 no 0.051 0 0 
    stop_

save_



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