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
528230 2l83 17391 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2l83


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        40
    _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   0.030
    _Stereo_assign_list.Total_e_high_states  6.401
    _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 GLU QG 29 no  85.0  99.9 1.488 1.489 0.001  3  0 no 0.066 0 0 
       1  3 TRP QB  5 no  70.0  98.8 0.048 0.049 0.001 10  0 no 0.066 0 0 
       1  4 LYS QG 10 no 100.0   0.0 0.000 0.000 0.000  7  0 no 0.024 0 0 
       1  5 LEU QB 37 no  70.0  99.8 0.501 0.502 0.001  2  0 no 0.069 0 0 
       1  5 LEU QD 36 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  6 PHE QB 27 no 100.0   3.1 0.000 0.000 0.000  4  0 no 0.097 0 0 
       1 12 VAL QG  9 no 100.0 100.0 0.164 0.164 0.000  7  0 no 0.000 0 0 
       1 14 GLY QA 17 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1 16 ARG QB 16 no 100.0   0.0 0.000 0.002 0.002  6  0 no 0.093 0 0 
       1 18 VAL QG 15 no 100.0  99.8 0.060 0.060 0.000  6  0 no 0.019 0 0 
       1 21 ASP QB 22 no  25.0  98.6 0.127 0.129 0.002  5  0 no 0.082 0 0 
       1 24 GLY QA 26 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 28 VAL QG 40 no 100.0   0.0 0.000 0.000 0.000  1  0 no 0.000 0 0 
       1 29 GLY QA  1 no 100.0  98.4 0.010 0.010 0.000 29 12 no 0.128 0 0 
       1 30 ASP QB  6 no 100.0  97.9 0.051 0.052 0.001  8  0 no 0.057 0 0 
       1 32 LEU QB  3 no 100.0 100.0 0.933 0.933 0.000 13  4 no 0.031 0 0 
       1 32 LEU QD  8 no  95.0 100.0 0.520 0.520 0.000  7  0 no 0.000 0 0 
       1 33 ASP QB 14 no  95.0  99.6 0.948 0.951 0.004  6  0 no 0.085 0 0 
       1 35 LEU QD 21 no   0.0   0.0 0.000 0.001 0.001  5  0 no 0.077 0 0 
       1 37 GLY QA 25 no 100.0   0.0 0.000 0.001 0.001  4  0 no 0.061 0 0 
       1 39 HIS QB 13 no 100.0   0.0 0.000 0.008 0.008  6  0 no 0.155 0 0 
       1 40 PRO QB 12 no 100.0  97.3 0.135 0.138 0.004  6  0 no 0.100 0 0 
       1 45 ARG QB 11 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1 46 VAL QG 20 no  10.0  99.9 0.019 0.019 0.000  5  0 no 0.017 0 0 
       1 48 GLY QA 24 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 51 GLY QA 35 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 56 HIS QB 39 no  25.0 100.0 0.001 0.001 0.000  1  0 no 0.000 0 0 
       1 60 LEU QB 34 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.017 0 0 
       1 61 ARG QB 33 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 63 GLY QA 19 no  65.0  99.3 0.094 0.095 0.001  5  0 no 0.053 0 0 
       1 64 GLU QB 28 no  90.0  99.9 1.030 1.030 0.001  3  0 no 0.066 0 0 
       1 64 GLU QG 38 no 100.0   0.0 0.000 0.000 0.000  1  0 no 0.000 0 0 
       1 68 LEU QB  4 no  60.0  98.7 0.213 0.216 0.003 12  4 no 0.093 0 0 
       1 68 LEU QD 18 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.000 0 0 
       1 69 GLY QA  2 no 100.0   0.0 0.000 0.000 0.000 16  0 no 0.000 0 0 
       1 75 GLY QA 23 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 78 LEU QB 32 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 78 LEU QD  7 no  40.0  99.9 0.030 0.030 0.000  7  0 no 0.028 0 0 
       1 81 PHE QB 31 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 86 GLY QA 30 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
    stop_

save_



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