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
478655 2l1v 17106 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2l1v


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        48
    _Stereo_assign_list.Swap_count           10
    _Stereo_assign_list.Swap_percentage      20.8
    _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   0.078
    _Stereo_assign_list.Total_e_high_states  48.415
    _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 G Q5' 34 yes 100.0  99.7 1.774 1.779 0.005  3 0 no 0.081 0 0 
       1  2 G Q5'  3 yes 100.0 100.0 1.990 1.990 0.001 13 0 no 0.059 0 0 
       1  3 A Q5' 26 no  100.0   0.0 0.000 0.002 0.002  4 0 no 0.049 0 0 
       1  3 A Q6  47 no  100.0 100.0 2.029 2.030 0.001  1 0 no 0.040 0 0 
       1  4 G Q2  46 no  100.0 100.0 1.381 1.381 0.000  1 0 no 0.026 0 0 
       1  4 G Q5' 40 no  100.0  99.4 0.071 0.072 0.000  2 0 no 0.389 0 0 
       1  5 A Q5' 28 no  100.0   0.0 0.000 0.000 0.000  4 2 no 0.007 0 0 
       1  5 A Q6  15 no  100.0 100.0 4.381 4.382 0.001  6 2 no 0.061 0 0 
       1  6 G Q2  39 no  100.0 100.0 1.798 1.798 0.000  2 0 no 0.015 0 0 
       1  6 G Q5' 17 yes 100.0 100.0 0.122 0.122 0.000  5 1 no 0.023 0 0 
       1  7 G Q2   2 no  100.0 100.0 2.057 2.058 0.001 15 3 no 0.041 0 0 
       1  8 U Q5' 45 no   60.0  99.2 0.028 0.028 0.000  1 0 no 0.745 0 1 
       1 10 C Q5' 38 no    0.0   0.0 0.000 0.001 0.001  2 0 no 0.078 0 0 
       1 12 A Q5' 37 no    5.0 100.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 12 A Q6  44 no  100.0 100.0 1.690 1.690 0.000  1 0 no 0.028 0 0 
       1 13 G Q2  43 no  100.0 100.0 2.683 2.683 0.000  1 0 no 0.021 0 0 
       1 13 G Q5' 42 no  100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1 14 U Q5' 33 no  100.0   0.0 0.000 0.004 0.004  3 0 no 0.159 0 0 
       1 15 U Q5' 16 no    5.0 100.0 0.000 0.000 0.000  5 0 no 0.000 0 0 
       1 16 A Q5' 12 yes 100.0 100.0 1.064 1.064 0.000  6 1 no 0.000 0 0 
       1 16 A Q6  25 no  100.0  99.4 2.126 2.139 0.013  4 0 no 0.103 0 0 
       1 17 U Q5'  4 yes 100.0  99.9 0.359 0.359 0.000 11 2 no 0.041 0 0 
       1 18 A Q5' 24 no  100.0   0.0 0.000 0.000 0.000  4 0 no 0.005 0 0 
       1 18 A Q6  23 no  100.0  98.5 0.426 0.433 0.007  4 0 no 0.124 0 0 
       1 19 C Q4   8 no  100.0  99.2 2.527 2.546 0.020  7 2 no 0.150 0 0 
       1 19 C Q5' 19 no  100.0   0.0 0.000 0.001 0.001  5 2 no 0.089 0 0 
       1 20 C Q4  14 no  100.0 100.0 1.632 1.632 0.000  6 2 no 0.015 0 0 
       1 20 C Q5' 27 no  100.0 100.0 0.002 0.002 0.000  4 2 no 0.199 0 0 
       1 21 C Q4   6 no  100.0  99.8 1.674 1.676 0.003  9 2 no 0.051 0 0 
       1 21 C Q5' 35 yes 100.0  99.9 1.168 1.169 0.001  3 1 no 0.041 0 0 
       1 22 U Q5' 10 yes 100.0  98.9 0.716 0.724 0.008  6 0 no 0.104 0 0 
       1 23 C Q4   7 no  100.0  99.8 2.352 2.357 0.005  8 1 no 0.090 0 0 
       1 23 C Q5' 32 no  100.0 100.0 0.002 0.002 0.000  3 0 no 0.000 0 0 
       1 24 U Q5' 48 no   35.0 100.0 0.000 0.000 0.000  1 1 no 0.000 0 0 
       1 25 A Q5' 22 no  100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 26 U Q5' 31 no  100.0   0.0 0.000 0.000 0.000  3 0 no 0.017 0 0 
       1 27 A Q5'  9 no   80.0  99.7 0.003 0.003 0.000  6 0 no 0.014 0 0 
       1 28 A Q5' 21 no   45.0  72.6 0.002 0.003 0.001  4 0 no 0.076 0 0 
       1 29 A Q5' 30 yes 100.0  99.9 0.336 0.337 0.000  3 0 no 0.078 0 0 
       1 30 A Q5' 41 yes 100.0 100.0 1.086 1.086 0.000  1 0 no 0.000 0 0 
       1 30 A Q6  11 no  100.0 100.0 2.393 2.393 0.000  6 1 no 0.042 0 0 
       1 31 A Q6   5 no  100.0 100.0 1.261 1.261 0.000 10 2 no 0.025 0 0 
       1 32 A Q6   1 no  100.0 100.0 4.738 4.739 0.001 19 4 no 0.042 0 0 
       1 33 C Q4  13 no  100.0 100.0 3.631 3.632 0.001  6 2 no 0.051 0 0 
       1 33 C Q5' 18 no  100.0  92.7 0.000 0.000 0.000  5 2 no 0.049 0 0 
       1 34 U Q5' 29 no   10.0   3.7 0.000 0.002 0.002  3 0 no 0.158 0 0 
       1 35 A Q5' 20 yes 100.0 100.0 0.833 0.833 0.000  4 0 no 0.017 0 0 
       1 36 A Q5' 36 no  100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
    stop_

save_



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