NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype
469455 1ag7 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1ag7


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        32
    _Stereo_assign_list.Swap_count           5
    _Stereo_assign_list.Swap_percentage      15.6
    _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   2.033
    _Stereo_assign_list.Total_e_high_states  16.433
    _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 CYS QB  7 yes 100.0 92.0 0.423 0.460 0.037 11 0 no 0.243 0 0 
       1  4 GLY QA 21 no  100.0  0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1  5 ARG QB 32 no  100.0  0.0 0.000 0.001 0.001  2 0 no 0.111 0 0 
       1  5 ARG QD 31 no  100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  5 ARG QG 18 no  100.0  0.0 0.000 0.004 0.004  8 0 no 0.179 0 0 
       1  6 GLY QA 17 no  100.0  0.0 0.000 0.000 0.000  8 0 no 0.000 0 0 
       1  8 ARG QG 16 no  100.0  0.0 0.000 0.026 0.026  8 0 no 0.216 0 0 
       1  9 CYS QB  5 no  100.0  0.0 0.000 0.005 0.005 12 0 no 0.120 0 0 
       1 12 GLN QG 30 no  100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 13 CYS QB  1 yes 100.0 98.3 1.571 1.598 0.027 24 8 no 0.204 0 0 
       1 14 CYS QB 11 yes 100.0 99.4 0.624 0.628 0.004 10 0 no 0.080 0 0 
       1 15 MET QB 20 no  100.0  0.0 0.000 0.000 0.000  6 0 no 0.051 0 0 
       1 16 GLY QA 27 no  100.0  0.0 0.000 0.061 0.061  4 0 no 0.261 0 0 
       1 17 LEU QB  4 yes 100.0 99.3 6.554 6.598 0.044 14 6 no 0.170 0 0 
       1 17 LEU QD  2 no  100.0  0.0 0.000 0.000 0.000 21 7 no 0.000 0 0 
       1 18 ARG QB 10 no    0.0  0.0 0.000 0.064 0.064 10 0 no 0.227 0 0 
       1 18 ARG QG  9 no  100.0  0.0 0.000 0.028 0.028 10 0 no 0.211 0 0 
       1 19 CYS QB 26 no  100.0  0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 20 GLY QA 12 no  100.0  0.0 0.000 0.004 0.004 10 4 no 0.134 0 0 
       1 21 ARG QB 25 no  100.0  0.0 0.000 0.005 0.005  4 0 no 0.261 0 0 
       1 21 ARG QG 29 no  100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 22 GLY QA 24 no  100.0  0.0 0.000 0.000 0.000  4 0 no 0.049 0 0 
       1 23 ASN QB 15 no  100.0  0.0 0.000 0.006 0.006  8 0 no 0.222 0 0 
       1 24 PRO QB 23 no  100.0  0.0 0.000 0.006 0.006  4 0 no 0.101 0 0 
       1 24 PRO QG 28 no  100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 25 GLN QG 14 no  100.0  0.0 0.000 0.013 0.013  8 0 no 0.278 0 0 
       1 26 LYS QG 13 no    0.0  0.0 0.000 0.001 0.001  8 0 no 0.113 0 0 
       1 27 CYS QB  3 yes 100.0 78.2 5.228 6.688 1.460 19 7 no 0.384 0 0 
       1 28 ILE QG  6 no  100.0  0.0 0.000 0.136 0.136 12 4 no 0.402 0 0 
       1 29 GLY QA  8 no  100.0  0.0 0.000 0.089 0.089 10 0 no 0.269 0 0 
       1 31 HIS QB 22 no  100.0  0.0 0.000 0.001 0.001  4 0 no 0.073 0 0 
       1 33 ASP QB 19 no  100.0  0.0 0.000 0.010 0.010  6 0 no 0.275 0 0 
    stop_

save_



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Contact the webmaster for help, if required. Friday, November 16, 2018 12:13:48 AM CST (wattos1)