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
468382 1a3p 4201 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1a3p


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        42
    _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   0.151
    _Stereo_assign_list.Total_e_high_states  4.852
    _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 PRO QB 42 no   0.0   0.0 0.000 0.000 0.000  2  0 no 0.028 0 0 
       1  4 PRO QB 36 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.037 0 0 
       1  4 PRO QD 29 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.033 0 0 
       1  5 SER QB 12 no 100.0   0.0 0.000 0.000 0.000 12  2 no 0.027 0 0 
       1  6 SER QB 41 no   0.0   0.0 0.000 0.000 0.000  2  0 no 0.053 0 0 
       1  7 TYR QB 35 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.036 0 0 
       1  8 ASP QB 28 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.018 0 0 
       1 10 TYR QB  6 no 100.0 100.0 1.851 1.851 0.000 15  1 no 0.019 0 0 
       1 11 CYS QB  2 no 100.0  99.9 2.498 2.500 0.001 22  5 no 0.102 0 0 
       1 12 LEU QB 18 no 100.0   0.0 0.000 0.000 0.000 12  8 no 0.000 0 0 
       1 13 ASN QB 23 no 100.0   0.0 0.000 0.000 0.000 10  8 no 0.000 0 0 
       1 13 ASN QD 10 no 100.0   0.0 0.000 0.001 0.001 14  4 no 0.140 0 0 
       1 14 GLY QA 17 no 100.0   0.0 0.000 0.001 0.001 12  8 no 0.083 0 0 
       1 15 GLY QA 16 no 100.0   0.0 0.000 0.000 0.000 12  8 no 0.054 0 0 
       1 16 VAL QG 22 no 100.0   0.0 0.000 0.000 0.000 10  8 no 0.000 0 0 
       1 19 HIS QB 40 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 20 ILE QG 34 no 100.0   0.0 0.000 0.004 0.004  4  0 no 0.081 0 0 
       1 22 SER QB 33 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 23 LEU QD 39 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 24 ASP QB 27 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1 25 SER QB  7 no 100.0 100.0 0.021 0.021 0.000 14  0 no 0.000 0 0 
       1 26 TYR QB  1 no 100.0  74.5 0.330 0.444 0.113 24  2 no 0.657 0 4 
       1 28 CYS QB  9 no 100.0   0.0 0.000 0.000 0.000 14  4 no 0.000 0 0 
       1 29 ASN QB 13 no 100.0   0.0 0.000 0.000 0.000 12  4 no 0.007 0 0 
       1 29 ASN QD 20 no 100.0   0.0 0.000 0.000 0.000 10  4 no 0.000 0 0 
       1 30 CYS QB  4 no 100.0   0.0 0.000 0.009 0.009 18  8 no 0.109 0 0 
       1 31 VAL QG  5 no 100.0   0.0 0.000 0.000 0.000 16  8 no 0.000 0 0 
       1 32 ILE QG 32 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.074 0 0 
       1 33 GLY QA 15 no 100.0   0.0 0.000 0.000 0.000 12  8 no 0.000 0 0 
       1 34 TYR QB 25 no 100.0   0.0 0.000 0.000 0.000  8  8 no 0.000 0 0 
       1 37 ASP QB 37 no 100.0   0.0 0.000 0.000 0.000  4  4 no 0.000 0 0 
       1 38 ARG QB  8 no 100.0   0.0 0.000 0.001 0.001 14  4 no 0.054 0 0 
       1 38 ARG QD 31 no 100.0   0.0 0.000 0.004 0.004  6  4 no 0.099 0 0 
       1 38 ARG QG 14 no  10.0   0.0 0.000 0.004 0.004 12  8 no 0.099 0 0 
       1 39 CYS QB  3 no 100.0   0.0 0.000 0.000 0.000 22 16 no 0.000 0 0 
       1 40 GLN QB 21 no 100.0   0.0 0.000 0.000 0.000 10  8 no 0.000 0 0 
       1 40 GLN QE 24 no 100.0   0.0 0.000 0.000 0.000  8  4 no 0.045 0 0 
       1 40 GLN QG 19 no 100.0   0.0 0.000 0.000 0.000 10  0 no 0.000 0 0 
       1 42 ARG QB 26 no 100.0   0.0 0.000 0.010 0.010  6  0 no 0.135 0 0 
       1 42 ARG QG 11 no 100.0   0.0 0.000 0.000 0.000 12  0 no 0.042 0 0 
       1 43 ASP QB 30 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.000 0 0 
       1 44 LEU QD 38 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
    stop_

save_



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