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
378627 1hiq 1344 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1hiq


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        50
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      2.0
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  4.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   3.917
    _Stereo_assign_list.Total_e_high_states  27.858
    _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  3 VAL QG 15 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000 0 0 
       1  4 GLU QB 42 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.041 0 0 
       1  4 GLU QG 41 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  5 GLN QB 40 no  100.0  99.7  0.602  0.604 0.002  2 0 no  0.062 0 0 
       1  6 CYS QB 49 no   90.0 100.0  0.024  0.024 0.000  1 0 no  0.000 0 0 
       1  7 CYS QB 24 no   80.0 100.0  0.471  0.471 0.000  3 0 no  0.000 0 0 
       1  9 SER QB 39 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1 11 CYS QB 38 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.012 0 0 
       1 12 SER QB 17 no  100.0   0.0  0.000  0.000 0.000  4 2 no  0.062 0 0 
       1 13 LEU QB  4 no   60.0  99.8  0.218  0.219 0.000  8 2 no  0.062 0 0 
       1 13 LEU QD 48 no   40.0 100.0  0.125  0.125 0.000  1 0 no  0.000 0 0 
       1 14 TYR QB 37 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1 15 GLN QB 14 no  100.0   0.0  0.000  0.001 0.001  4 0 no  0.077 0 0 
       1 16 LEU QB  8 no   10.0 100.0  0.000  0.000 0.000  5 1 no  0.000 0 0 
       1 16 LEU QD 25 no  100.0   0.0  0.000  0.000 0.000  3 1 no  0.000 0 0 
       1 17 GLU QB 13 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.024 0 0 
       1 17 GLU QG 50 no  100.0   0.0  0.000  0.000 0.000  1 1 no  0.000 0 0 
       1 18 ASN QB 23 no   40.0 100.0  0.092  0.092 0.000  3 0 no  0.000 0 0 
       1 19 TYR QB  5 no   80.0  99.3  0.072  0.073 0.001  7 4 no  0.041 0 0 
       1 19 TYR QD 36 yes 100.0 100.0  5.197  5.197 0.000  2 0 no  0.000 0 0 
       1 20 CYS QB 12 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.010 0 0 
       2  2 VAL QG 35 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       2  3 ASN QB 11 no   70.0  95.9  0.032  0.033 0.001  4 0 no  0.063 0 0 
       2  4 GLN QB 47 no  100.0   0.0  0.000  0.000 0.000  1 0 no  0.000 0 0 
       2  5 HIS QB 34 no  100.0 100.0  1.456  1.456 0.000  2 0 no  0.000 0 0 
       2  6 LEU QD 10 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000 0 0 
       2  7 CYS QB 33 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       2  8 GLY QA 22 no  100.0  99.8  1.252  1.254 0.002  3 0 no  0.084 0 0 
       2  9 SER QB 21 no   20.0  99.4  0.033  0.033 0.000  3 0 no  0.042 0 0 
       2 10 HIS QB 20 no   70.0  99.0  0.085  0.086 0.001  3 0 no  0.080 0 0 
       2 11 LEU QB 46 no   20.0 100.0  0.010  0.010 0.000  1 0 no  0.000 0 0 
       2 11 LEU QD 32 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       2 12 VAL QG 31 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       2 13 GLU QB 19 no   60.0  97.7  0.068  0.070 0.002  3 0 no  0.100 0 0 
       2 13 GLU QG 30 no  100.0   0.0  0.000  0.001 0.001  2 0 no  0.069 0 0 
       2 15 LEU QB  2 no   60.0  99.7  0.182  0.182 0.001 13 9 no  0.041 0 0 
       2 15 LEU QD  7 no   70.0 100.0  0.642  0.642 0.000  6 2 no  0.000 0 0 
       2 16 TYR QB 18 no  100.0 100.0  0.263  0.263 0.000  3 0 no  0.000 0 0 
       2 16 TYR QD 26 no   90.0  83.7 10.016 11.966 1.950  3 3 yes 2.828 3 3 
       2 17 LEU QB 16 no  100.0  61.3  0.984  1.606 0.621  4 1 yes 2.493 1 1 
       2 17 LEU QD 43 no  100.0   0.0  0.000  1.328 1.328  2 2 no  0.000 0 0 
       2 18 VAL QG  1 no  100.0 100.0  0.799  0.799 0.000 14 9 no  0.000 0 0 
       2 19 CYS QB  3 no  100.0 100.0  1.278  1.278 0.000  9 5 no  0.028 0 0 
       2 20 GLY QA  9 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.030 0 0 
       2 21 GLU QB 29 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       2 22 ARG QB 45 no   40.0  86.7  0.017  0.019 0.003  1 0 no  0.114 0 0 
       2 23 GLY QA 28 no    0.0   0.0  0.000  0.001 0.001  2 0 no  0.076 0 0 
       2 24 SER QB 44 no   40.0  98.1  0.024  0.025 0.000  1 0 no  0.061 0 0 
       2 25 PHE QB 27 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       2 28 PRO QD  6 no  100.0   0.0  0.000  0.000 0.000  6 0 no  0.015 0 0 
    stop_

save_



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