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
408966 1z5f 5787 cing 4-filtered-FRED Wattos check stereo assignment distance 

data_1z5f


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       2
    _Stereo_assign_list.Deassign_percentage  10.5
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   3.989
    _Stereo_assign_list.Total_e_high_states  12.786
    _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   7 GLN QE 14 no 100.0 100.0 0.651 0.651 0.000 2 0 no  0.000  0  0 
       1  17 VAL QG  5 no 100.0   0.0 0.000 0.000 0.000 5 0 no  0.000  0  0 
       1  20 ASP QB 13 no 100.0   0.0 0.000 0.000 0.000 2 0 no  0.000  0  0 
       1  21 VAL QG 19 no 100.0 100.0 0.819 0.819 0.000 1 0 no  0.000  0  0 
       1  31 LYS QD 18 no 100.0   0.0 0.000 0.000 0.000 1 0 no  0.000  0  0 
       1  38 TYR QD 12 no 100.0 100.0 0.939 0.939 0.000 2 0 no  0.000  0  0 
       1  40 LEU QD  4 no  80.0  42.0 0.015 0.036 0.021 5 0 no  0.229  0  0 
       1  42 GLY QA 11 no 100.0   0.0 0.000 0.000 0.000 2 0 no  0.000  0  0 
       1  57 VAL QG 17 no  60.0 100.0 0.141 0.141 0.000 1 0 no  0.000  0  0 
       1  58 LEU QB 10 no 100.0   0.0 0.000 0.000 0.000 2 0 no  0.000  0  0 
       1  58 LEU QD  2 no 100.0   0.0 0.000 0.007 0.007 6 0 no  0.191  0  0 
       1  64 LEU QD  9 no 100.0   0.0 0.000 0.000 0.000 2 0 no  0.000  0  0 
       1  65 LEU QD  8 no 100.0 100.0 1.433 1.433 0.000 3 0 no  0.000  0  0 
       1  74 PRO QD 16 no 100.0   0.0 0.000 0.000 0.000 1 0 no  0.000  0  0 
       1  77 TYR QD  3 no  70.0  52.9 0.205 0.387 0.182 5 0 yes 0.839  0 16 
       1  77 TYR QE  7 no  70.0  54.4 4.503 8.281 3.778 3 0 yes 3.162 28 32 
       1  91 VAL QG 15 no 100.0   0.0 0.000 0.000 0.000 1 0 no  0.000  0  0 
       1 100 GLY QA  6 no 100.0   0.0 0.000 0.000 0.000 4 0 no  0.000  0  0 
       1 102 GLY QA  1 no 100.0  99.1 0.091 0.092 0.001 8 0 no  0.055  0  0 
    stop_

save_

Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Sunday, May 12, 2024 12:41:42 PM GMT (wattos1)