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
587162 2mv1 25238 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2mv1


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        40
    _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   0.196
    _Stereo_assign_list.Total_e_high_states  23.919
    _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 ASP QB 36 no  70.0  93.8 0.080 0.086 0.005  2 0 no 0.161 0 0 
       1  2 SER QB 35 no  55.0  87.8 0.058 0.066 0.008  2 0 no 0.187 0 0 
       1  6 GLU QB  8 no 100.0  98.9 1.648 1.666 0.018  8 3 no 0.157 0 0 
       1  6 GLU QG 34 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  7 VAL QG  2 no 100.0 100.0 5.048 5.050 0.002 11 2 no 0.091 0 0 
       1  8 ILE QG 33 no  30.0  39.2 0.003 0.007 0.004  2 0 no 0.097 0 0 
       1  9 LYS QB 40 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1  9 LYS QG 32 no  90.0  75.8 0.000 0.000 0.000  2 0 no 0.035 0 0 
       1 10 LEU QB 14 no  20.0  21.3 0.004 0.018 0.014  5 1 no 0.324 0 0 
       1 10 LEU QD  4 no 100.0  99.9 0.352 0.352 0.000 10 4 no 0.038 0 0 
       1 11 CYS QB 15 no 100.0  90.3 0.221 0.245 0.024  5 3 no 0.241 0 0 
       1 12 GLY QA 31 no 100.0  99.0 0.381 0.385 0.004  2 0 no 0.092 0 0 
       1 14 GLU QB 10 no 100.0  99.6 0.443 0.445 0.002  8 4 no 0.083 0 0 
       1 14 GLU QG 39 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1 15 LEU QD  9 no  90.0  95.4 0.368 0.386 0.018  8 4 no 0.241 0 0 
       1 16 VAL QG 18 no 100.0 100.0 0.000 0.000 0.000  4 0 no 0.031 0 0 
       1 17 ARG QB 17 no  80.0  98.8 0.513 0.519 0.006  4 0 no 0.159 0 0 
       1 19 GLN QB 24 no 100.0 100.0 0.010 0.010 0.000  3 0 no 0.107 0 0 
       1 19 GLN QE 37 no 100.0 100.0 0.002 0.002 0.000  2 2 no 0.078 0 0 
       1 23 CYS QB 30 no  25.0  64.4 0.027 0.042 0.015  2 0 no 0.195 0 0 
       1 24 GLY QA 29 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 26 SER QB 28 no  20.0  84.2 0.001 0.001 0.000  2 0 no 0.038 0 0 
       2  3 TYR QB 16 no  55.0  98.7 0.304 0.308 0.004  4 0 no 0.135 0 0 
       2  6 LEU QD  6 no 100.0  99.5 1.430 1.438 0.007  8 1 no 0.166 0 0 
       2  8 ASN QD 38 no  10.0  96.4 0.004 0.005 0.000  1 0 no 0.033 0 0 
       2  9 LYS QB 23 no  45.0  99.3 0.301 0.303 0.002  3 0 no 0.083 0 0 
       2 10 CYS QB 21 no   5.0  96.3 0.005 0.006 0.000  4 2 no 0.052 0 0 
       2 11 CYS QB 12 no 100.0 100.0 3.580 3.581 0.001  6 0 no 0.047 0 0 
       2 12 HIS QB  5 no 100.0  99.5 0.389 0.391 0.002  9 4 no 0.084 0 0 
       2 13 VAL QG  1 no  20.0  89.5 0.027 0.030 0.003 13 4 no 0.160 0 0 
       2 14 GLY QA 11 no 100.0 100.0 0.016 0.016 0.000  7 2 no 0.145 0 0 
       2 15 CYS QB 20 no 100.0  99.4 0.732 0.736 0.005  4 2 no 0.100 0 0 
       2 17 LYS QB 13 no 100.0  99.4 1.231 1.239 0.008  6 2 no 0.114 0 0 
       2 17 LYS QG 19 no 100.0  99.8 1.693 1.696 0.003  4 1 no 0.095 0 0 
       2 18 ARG QB 27 no 100.0  99.5 0.294 0.296 0.002  2 0 no 0.098 0 0 
       2 19 SER QB 22 no 100.0  98.4 0.534 0.542 0.009  3 0 no 0.156 0 0 
       2 20 LEU QB  7 no 100.0  99.4 3.796 3.819 0.023  8 2 no 0.166 0 0 
       2 20 LEU QD  3 no  95.0  13.2 0.001 0.004 0.003 10 1 no 0.110 0 0 
       2 22 ARG QG 26 no  25.0  99.7 0.203 0.203 0.001  2 0 no 0.095 0 0 
       2 23 PHE QB 25 no  55.0  89.3 0.024 0.026 0.003  2 0 no 0.151 0 0 
    stop_

save_



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