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
385293 1kz0 5289 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1kz0


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        38
    _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          26
    _Stereo_assign_list.Total_e_low_states   0.890
    _Stereo_assign_list.Total_e_high_states  51.823
    _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 ARG QB 25 no 100.0   0.0  0.000  0.000 0.000  3 1 no 0.000 0 0 
       1  1 ARG QD 24 no 100.0  99.2  0.605  0.610 0.005  3 1 no 0.128 0 0 
       1  1 ARG QG 27 no 100.0  98.0  0.268  0.273 0.006  3 2 no 0.128 0 0 
       1  2 GLN QB  8 no 100.0  91.1  0.290  0.319 0.029 12 4 no 0.190 0 0 
       1  2 GLN QE 17 no  92.3  31.6  0.014  0.043 0.029  6 5 no 0.180 0 0 
       1  2 GLN QG 21 no 100.0  92.7  0.367  0.396 0.029  4 4 no 0.180 0 0 
       1  3 ILE QG 15 no 100.0  99.8  2.183  2.187 0.004  8 0 no 0.066 0 0 
       1  4 LYS QB 14 no 100.0  99.1  0.309  0.312 0.003  8 0 no 0.072 0 0 
       1  4 LYS QD 38 no 100.0   0.0  0.000  0.000 0.000  1 1 no 0.000 0 0 
       1  4 LYS QE 29 no 100.0  80.9  0.050  0.062 0.012  3 3 no 0.136 0 0 
       1  4 LYS QG 13 no 100.0  98.4  2.355  2.393 0.038  9 3 no 0.172 0 0 
       1  5 ILE QG 18 no 100.0  98.9  2.707  2.738 0.031  5 0 no 0.173 0 0 
       1  6 TRP QB  3 no 100.0  91.9  0.646  0.703 0.057 13 0 no 0.207 0 0 
       1  7 PHE QD 22 no 100.0  99.5 16.199 16.278 0.078  3 0 no 0.286 0 0 
       1  7 PHE QE 35 no 100.0   0.0  0.000  0.000 0.000  1 0 no 0.000 0 0 
       1  8 GLN QB  2 no 100.0 100.0  0.881  0.881 0.000 16 2 no 0.017 0 0 
       1  8 GLN QE 16 no 100.0  99.9  5.520  5.528 0.008  7 6 no 0.116 0 0 
       1  8 GLN QG 26 no 100.0 100.0  0.280  0.280 0.000  3 2 no 0.003 0 0 
       1  9 ASN QB  1 no 100.0  83.1  0.228  0.275 0.046 17 6 no 0.144 0 0 
       1  9 ASN QD 11 no 100.0  94.6  0.365  0.386 0.021 11 4 no 0.129 0 0 
       1 10 ARG QB 10 no 100.0  97.2  2.323  2.390 0.067 11 0 no 0.270 0 0 
       1 10 ARG QD 32 no 100.0  97.8  0.268  0.274 0.006  2 1 no 0.090 0 0 
       1 10 ARG QG 31 no  76.9  93.1  0.081  0.087 0.006  2 1 no 0.090 0 0 
       1 11 ARG QB  7 no 100.0  36.6  0.002  0.005 0.003 12 2 no 0.074 0 0 
       1 11 ARG QD 34 no 100.0  99.0  0.281  0.284 0.003  2 2 no 0.083 0 0 
       1 11 ARG QG  6 no 100.0  99.7  5.988  6.005 0.016 12 2 no 0.090 0 0 
       1 12 MET QG  5 no 100.0  98.6  2.892  2.934 0.042 12 2 no 0.263 0 0 
       1 13 LYS QB 23 no 100.0 100.0  0.000  0.000 0.000  3 1 no 0.029 0 0 
       1 13 LYS QD 28 no 100.0  89.0  0.423  0.475 0.052  3 3 no 0.399 0 0 
       1 13 LYS QE 19 no 100.0  92.0  0.492  0.535 0.043  5 3 no 0.283 0 0 
       1 13 LYS QG  9 no 100.0  97.1  2.951  3.040 0.090 12 5 no 0.399 0 0 
       1 14 TRP QB  4 no 100.0   0.0  0.000  0.150 0.150 12 0 no 0.304 0 0 
       1 15 LYS QB 12 no 100.0  99.4  1.099  1.105 0.006 10 0 no 0.091 0 0 
       1 15 LYS QD 37 no 100.0   0.0  0.000  0.000 0.000  1 1 no 0.000 0 0 
       1 15 LYS QE 33 no 100.0   0.0  0.000  0.000 0.000  2 2 no 0.000 0 0 
       1 15 LYS QG 36 no 100.0 100.0  0.408  0.408 0.000  1 1 no 0.000 0 0 
       1 16 LYS QB 30 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 16 LYS QG 20 no  69.2  98.1  0.458  0.467 0.009  4 0 no 0.231 0 0 
    stop_

save_



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