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
387624 1mm3 5556 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1mm3


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        55
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      1.8
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  5.5
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.437
    _Stereo_assign_list.Total_e_high_states  1.976
    _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  8 HIS QB 50 no   70.0  70.2 0.288 0.410 0.122  6 0 yes 1.224 5 8 
       1  9 MET QB 17 no  100.0 100.0 0.093 0.093 0.000 10 3 yes 1.213 1 1 
       1  9 MET QG 16 no   55.0  96.2 0.199 0.207 0.008 10 3 no  0.256 0 0 
       1 10 GLU QB 37 no  100.0   0.0 0.000 0.000 0.000  8 2 no  0.000 0 0 
       1 10 GLU QG 36 no  100.0   0.0 0.000 0.000 0.000  8 2 no  0.003 0 0 
       1 11 PHE QB 34 no   15.0 100.0 0.000 0.000 0.000  8 0 no  0.000 0 0 
       1 12 CYS QB 11 no   50.0  95.5 0.162 0.170 0.008 11 0 no  0.210 0 0 
       1 13 ARG QD 41 no  100.0   0.0 0.000 0.000 0.000  7 4 no  0.000 0 0 
       1 13 ARG QG 13 no   85.0  95.7 0.050 0.052 0.002 11 4 no  0.886 0 2 
       1 15 CYS QB 49 no   60.0 100.0 0.003 0.003 0.000  6 0 no  0.000 0 0 
       1 16 LYS QB  2 no  100.0   0.0 0.000 0.000 0.000 15 7 no  0.000 0 0 
       1 16 LYS QD  6 no   90.0  97.2 0.002 0.002 0.000 13 7 no  0.197 0 0 
       1 16 LYS QG  4 no  100.0   0.0 0.000 0.000 0.000 14 8 no  0.000 0 0 
       1 17 ASP QB 48 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.000 0 0 
       1 18 GLY QA 53 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 19 GLY QA 52 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 20 GLU QB 47 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.000 0 0 
       1 20 GLU QG 46 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.000 0 0 
       1 21 LEU QB 35 no   80.0  40.6 0.004 0.010 0.006  8 1 no  0.277 0 0 
       1 22 LEU QB 39 no   45.0  63.5 0.050 0.078 0.028  7 0 no  0.384 0 0 
       1 23 CYS QB 45 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.000 0 0 
       1 24 CYS QB  5 no   50.0  52.7 0.057 0.108 0.051 13 0 no  0.701 0 1 
       1 25 ASP QB 38 no   90.0  97.3 0.089 0.091 0.003  7 0 no  0.713 0 4 
       1 27 CYS QB 29 yes  85.0  80.7 0.176 0.218 0.042  9 4 no  0.838 0 1 
       1 28 PRO QD  1 no   40.0  39.0 0.057 0.146 0.089 16 8 no  0.276 0 0 
       1 28 PRO QG 28 no  100.0 100.0 0.004 0.004 0.000  9 4 no  0.233 0 0 
       1 29 SER QB 44 no  100.0 100.0 0.019 0.019 0.000  6 0 no  0.311 0 0 
       1 30 SER QB 40 no    5.0  96.4 0.023 0.024 0.001  7 1 no  0.123 0 0 
       1 31 TYR QB 33 no   50.0  95.1 0.007 0.007 0.000  8 0 no  0.065 0 0 
       1 32 HIS QB  3 no  100.0  98.3 0.229 0.233 0.004 14 0 no  0.142 0 0 
       1 34 HIS QB 32 no  100.0   0.0 0.000 0.000 0.000  8 0 no  0.000 0 0 
       1 35 CYS QB 10 no   20.0  96.4 0.013 0.014 0.000 11 0 no  0.100 0 0 
       1 37 ARG QB 27 no  100.0   0.0 0.000 0.000 0.000  9 4 no  0.000 0 0 
       1 37 ARG QD 23 no  100.0   0.0 0.000 0.000 0.000 10 4 no  0.019 0 0 
       1 38 PRO QB 22 no  100.0   0.0 0.000 0.000 0.000 10 4 no  0.000 0 0 
       1 38 PRO QD 14 no  100.0   0.0 0.000 0.000 0.000 11 5 no  0.000 0 0 
       1 38 PRO QG 55 no  100.0   0.0 0.000 0.000 0.000  1 1 no  0.000 0 0 
       1 40 LEU QB 31 no    5.0 100.0 0.000 0.000 0.000  8 0 no  0.000 0 0 
       1 41 TYR QB 43 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.000 0 0 
       1 42 GLU QB 30 no  100.0   0.0 0.000 0.000 0.000  8 0 no  0.000 0 0 
       1 44 PRO QB 21 no  100.0   0.0 0.000 0.000 0.000 10 4 no  0.000 0 0 
       1 44 PRO QD 12 no  100.0  12.8 0.010 0.076 0.066 11 4 yes 1.183 1 1 
       1 45 ASP QB 42 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.000 0 0 
       1 47 GLU QB 51 no  100.0   0.0 0.000 0.000 0.000  5 0 no  0.000 0 0 
       1 48 TRP QB 15 no  100.0   0.0 0.000 0.000 0.000 10 0 no  0.000 0 0 
       1 49 GLN QE 20 no  100.0   0.0 0.000 0.003 0.003 10 4 no  0.180 0 0 
       1 49 GLN QG  8 no    5.0 100.0 0.000 0.000 0.000 12 4 no  0.000 0 0 
       1 51 PRO QD  7 no  100.0   0.0 0.000 0.000 0.000 12 1 no  0.000 0 0 
       1 51 PRO QG 54 no  100.0   0.0 0.000 0.000 0.000  1 1 no  0.000 0 0 
       1 52 ARG QB 19 no  100.0   0.0 0.000 0.000 0.000 10 4 no  0.000 0 0 
       1 52 ARG QD  9 no   10.0  56.7 0.003 0.006 0.002 12 8 no  0.167 0 0 
       1 52 ARG QG 18 no  100.0   0.0 0.000 0.000 0.000 10 4 no  0.000 0 0 
       1 56 PRO QB 25 no  100.0   0.0 0.000 0.000 0.000 10 6 no  0.006 0 0 
       1 56 PRO QD 26 no  100.0   0.0 0.000 0.000 0.000 10 8 no  0.000 0 0 
       1 56 PRO QG 24 no  100.0   0.0 0.000 0.000 0.000 10 6 no  0.000 0 0 
    stop_

save_



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