NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type subtype subsubtype
383178 1jv8 5171 cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1jv8


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        37
    _Stereo_assign_list.Swap_count           21
    _Stereo_assign_list.Swap_percentage      56.8
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          23
    _Stereo_assign_list.Total_e_low_states   4.408
    _Stereo_assign_list.Total_e_high_states  90.245
    _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 PRO QB  2 yes 100.0  98.0  0.506  0.516 0.010 14 0 no 0.157 0 0 
       1  2 PRO QD 25 yes 100.0  99.8  0.943  0.945 0.002  4 0 no 0.093 0 0 
       1  4 PHE QB 27 yes  91.3  99.2  0.655  0.661 0.005  4 2 no 0.172 0 0 
       1  6 LEU QD  1 no  100.0 100.0  6.645  6.645 0.000 18 0 no 0.066 0 0 
       1  8 PRO QB 35 no  100.0   0.0  0.000  0.000 0.000  2 2 no 0.000 0 0 
       1  9 PRO QB 15 no  100.0   0.0  0.000  0.000 0.000  7 0 no 0.021 0 0 
       1  9 PRO QD 26 yes 100.0 100.0  0.410  0.410 0.000  4 2 no 0.000 0 0 
       1  9 PRO QG 31 yes 100.0 100.0  1.103  1.103 0.000  3 0 no 0.000 0 0 
       1 12 GLY QA  5 no   95.7 100.0  0.011  0.011 0.000  9 0 no 0.259 0 0 
       1 14 CYS QB 30 yes 100.0 100.0  0.554  0.554 0.000  3 0 no 0.037 0 0 
       1 15 LYS QB 37 no  100.0   0.0  0.000  0.000 0.000  1 0 no 0.000 0 0 
       1 20 ARG QB 14 yes 100.0 100.0  2.016  2.016 0.000  7 0 no 0.025 0 0 
       1 22 PHE QB 12 yes 100.0  99.6  5.121  5.141 0.020  8 2 no 0.188 0 0 
       1 23 TYR QB 33 yes 100.0  99.9  2.155  2.157 0.001  3 2 no 0.072 0 0 
       1 23 TYR QD 36 yes 100.0 100.0  1.701  1.701 0.000  1 0 no 0.000 0 0 
       1 24 ASN QB  8 yes 100.0  99.8  4.500  4.508 0.007  8 0 no 0.161 0 0 
       1 24 ASN QD 11 no  100.0 100.0  0.397  0.397 0.000  8 2 no 0.020 0 0 
       1 28 GLY QA 20 yes 100.0  99.9  0.825  0.825 0.001  5 0 no 0.075 0 0 
       1 29 LEU QD 10 no   39.1 100.0  2.277  2.278 0.001  8 2 no 0.118 0 0 
       1 30 CYS QB 19 no   30.4  42.6  0.001  0.002 0.001  5 0 no 0.162 0 0 
       1 31 GLN QB 24 yes 100.0 100.0  0.558  0.558 0.000  4 0 no 0.015 0 0 
       1 31 GLN QE 18 no  100.0 100.0  0.694  0.695 0.000  6 4 no 0.021 0 0 
       1 33 PHE QB 17 yes 100.0  99.8  2.004  2.008 0.004  6 0 no 0.105 0 0 
       1 34 VAL QG 16 no  100.0 100.0  8.856  8.856 0.000  6 0 no 0.030 0 0 
       1 35 TYR QB 23 yes 100.0 100.0  0.609  0.609 0.000  4 0 no 0.000 0 0 
       1 35 TYR QD  3 no  100.0 100.0 20.780 20.780 0.000 12 1 no 0.000 0 0 
       1 35 TYR QE 13 no  100.0 100.0 12.631 12.631 0.000  7 0 no 0.000 0 0 
       1 41 LYS QB 22 yes 100.0 100.0  0.459  0.459 0.000  4 0 no 0.046 0 0 
       1 42 ARG QB  7 yes  95.7  64.0  0.424  0.661 0.238  9 2 no 0.282 0 0 
       1 43 ASN QB 34 yes 100.0 100.0  0.789  0.789 0.000  2 0 no 0.000 0 0 
       1 43 ASN QD  4 no  100.0  50.3  4.169  8.283 4.114 12 4 no 0.059 0 0 
       1 44 ASN QB 29 no  100.0   0.0  0.000  0.000 0.000  3 0 no 0.000 0 0 
       1 44 ASN QD  6 no  100.0 100.0  1.043  1.043 0.000  9 1 no 0.000 0 0 
       1 45 PHE QB  9 yes 100.0 100.0  0.984  0.984 0.000  8 1 no 0.034 0 0 
       1 47 SER QB 21 yes 100.0  99.9  1.293  1.294 0.001  4 0 no 0.072 0 0 
       1 51 CYS QB 32 yes 100.0 100.0  0.678  0.678 0.000  3 1 no 0.000 0 0 
       1 52 MET QB 28 no  100.0 100.0  0.047  0.047 0.000  3 0 no 0.680 0 1 
    stop_

save_



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