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
406137 1xgl 1344 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1xgl


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        47
    _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          10
    _Stereo_assign_list.Total_e_low_states   0.242
    _Stereo_assign_list.Total_e_high_states  3.349
    _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 ILE QG 29 no 100.0  0.0 0.000 0.006 0.006  4 0 no 0.242 0 0 
       1  4 GLU QB 21 no 100.0  0.0 0.000 0.015 0.015  6 0 no 0.198 0 0 
       1  4 GLU QG 47 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.033 0 0 
       1  5 GLN QB 46 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  6 CYS QB 20 no 100.0  0.0 0.000 0.007 0.007  6 0 no 0.138 0 0 
       1  7 CYS QB 23 no  70.0 99.8 1.184 1.186 0.002  5 0 no 0.131 0 0 
       1  9 SER QB 45 no 100.0  0.0 0.000 0.002 0.002  2 0 no 0.067 0 0 
       1 11 CYS QB  4 no  70.0 99.7 0.490 0.491 0.001 11 0 no 0.083 0 0 
       1 12 SER QB 44 no 100.0  0.0 0.000 0.002 0.002  2 0 no 0.078 0 0 
       1 13 LEU QB 19 no 100.0  0.0 0.000 0.011 0.011  6 0 no 0.209 0 0 
       1 14 TYR QB 43 no 100.0  0.0 0.000 0.003 0.003  2 0 no 0.122 0 0 
       1 15 GLN QB  3 no  20.0 96.1 0.109 0.114 0.004 11 0 no 0.091 0 0 
       1 15 GLN QG 42 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 16 LEU QB 14 no 100.0  0.0 0.000 0.002 0.002  8 0 no 0.082 0 0 
       1 17 GLU QB 18 no 100.0  0.0 0.000 0.001 0.001  6 0 no 0.063 0 0 
       1 17 GLU QG 17 no 100.0  0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 18 ASN QB  9 no 100.0  0.0 0.000 0.001 0.001 10 0 no 0.071 0 0 
       1 19 TYR QB 13 no 100.0  0.0 0.000 0.001 0.001  8 0 no 0.063 0 0 
       1 20 CYS QB 22 no 100.0  0.0 0.000 0.003 0.003  6 4 no 0.098 0 0 
       2  1 PHE QB 41 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       2  3 ASN QB 40 no 100.0  0.0 0.000 0.001 0.001  2 0 no 0.085 0 0 
       2  4 GLN QB 39 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.014 0 0 
       2  5 HIS QB 38 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.046 0 0 
       2  6 LEU QB  5 no  80.0 99.9 0.403 0.403 0.000 11 4 no 0.028 0 0 
       2  7 CYS QB 37 no 100.0  0.0 0.000 0.001 0.001  2 0 no 0.071 0 0 
       2  8 GLY QA 28 no 100.0  0.0 0.000 0.029 0.029  4 0 no 0.339 0 0 
       2  9 SER QB  8 no 100.0  0.0 0.000 0.002 0.002 10 0 no 0.094 0 0 
       2 10 HIS QB  2 no 100.0  0.0 0.000 0.003 0.003 12 4 no 0.105 0 0 
       2 11 LEU QB 36 no 100.0  0.0 0.000 0.003 0.003  2 0 no 0.090 0 0 
       2 13 GLU QB 16 no 100.0  0.0 0.000 0.006 0.006  6 0 no 0.129 0 0 
       2 13 GLU QG 11 no 100.0  0.0 0.000 0.002 0.002  9 0 no 0.076 0 0 
       2 15 LEU QB  1 no 100.0  0.0 0.000 0.015 0.015 12 0 no 0.158 0 0 
       2 16 TYR QB  7 no 100.0  0.0 0.000 0.010 0.010 10 0 no 0.109 0 0 
       2 17 LEU QB 27 no 100.0  0.0 0.000 0.001 0.001  4 0 no 0.059 0 0 
       2 19 CYS QB 26 no 100.0  0.0 0.000 0.017 0.017  4 0 no 0.252 0 0 
       2 20 GLY QA 25 no 100.0  0.0 0.000 0.008 0.008  4 0 no 0.210 0 0 
       2 21 GLU QB 35 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       2 22 ARG QB 15 no 100.0  0.0 0.000 0.004 0.004  8 4 no 0.133 0 0 
       2 22 ARG QD 34 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.029 0 0 
       2 23 GLY QA 24 no 100.0  0.0 0.000 0.014 0.014  4 0 no 0.203 0 0 
       2 24 PHE QB 10 no 100.0 96.0 0.921 0.959 0.038  9 0 no 0.303 0 0 
       2 25 PHE QB 33 no 100.0  0.0 0.000 0.003 0.003  2 0 no 0.119 0 0 
       2 26 TYR QB 32 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.014 0 0 
       2 28 PRO QB 12 no 100.0  0.0 0.000 0.002 0.002  8 0 no 0.113 0 0 
       2 28 PRO QD  6 no 100.0  0.0 0.000 0.020 0.020 10 0 no 0.269 0 0 
       2 28 PRO QG 31 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       2 29 LYS QB 30 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.023 0 0 
    stop_

save_



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