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
452192 2rqk 11076 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2rqk


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        42
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  4.8
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   9.897
    _Stereo_assign_list.Total_e_high_states  31.643
    _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 ASP QB 41 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1   7 ASN QD 12 no   5.0  99.5 0.036 0.036 0.000  2 0 no  0.052  0  0 
       1  24 ILE QG 40 no 100.0 100.0 2.181 2.181 0.000  1 0 no  0.047  0  0 
       1  25 GLU QB 39 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1  25 GLU QG 38 no  25.0  77.0 0.013 0.017 0.004  1 0 no  0.124  0  0 
       1  26 GLU QB 37 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1  28 ASP QB 36 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1  62 LEU QD 35 no  15.0  99.3 0.048 0.048 0.000  1 0 no  0.083  0  0 
       1  63 MET QB 34 no  50.0  98.3 0.319 0.325 0.005  1 0 no  0.157  0  0 
       1  66 VAL QG  4 no  70.0 100.0 0.077 0.077 0.000  8 3 no  0.002  0  0 
       1  71 ASN QD 10 no  15.0  73.4 0.016 0.021 0.006  3 1 no  0.153  0  0 
       1  72 PRO QD 15 no  95.0  99.8 0.000 0.000 0.000  2 1 no  0.064  0  0 
       1  74 GLU QB 33 no  30.0  96.4 0.013 0.014 0.001  1 0 no  0.064  0  0 
       1  75 LYS QB 32 no 100.0 100.0 0.001 0.001 0.000  1 0 no  0.126  0  0 
       1  79 GLU QB 31 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1  80 ILE QG 30 no 100.0 100.0 0.000 0.000 0.000  1 0 no  0.072  0  0 
       1  83 LEU QB  9 no  90.0  98.6 0.501 0.509 0.007  3 1 no  0.155  0  0 
       1  86 GLY QA 14 no  15.0  88.7 0.010 0.011 0.001  2 1 no  0.092  0  0 
       1  88 LEU QD  1 no 100.0  99.6 1.989 1.996 0.007 25 3 no  0.107  0  0 
       1  89 PHE QB 11 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1  90 ASN QD  7 no 100.0  99.9 2.216 2.217 0.001  4 1 no  0.092  0  0 
       1  93 TYR QB 29 no 100.0 100.0 0.000 0.000 0.000  1 0 no  0.018  0  0 
       1  93 TYR QD 19 no  50.0  26.2 0.815 3.109 2.294  2 2 no  0.000  0  0 
       1  93 TYR QE 18 no  50.0  28.1 1.027 3.655 2.628  2 2 no  0.000  0  0 
       1  94 ASP QB 28 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1  96 GLN QE 27 no 100.0 100.0 0.000 0.000 0.000  1 0 no  0.003  0  0 
       1  98 PHE QB 26 no  55.0 100.0 0.023 0.023 0.000  1 0 no  0.000  0  0 
       1 100 VAL QG  6 no 100.0 100.0 4.160 4.160 0.000  4 0 no  0.014  0  0 
       1 106 ILE QG 25 no  30.0  97.3 0.021 0.021 0.001  1 0 no  0.077  0  0 
       1 107 PHE QB 24 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1 114 TYR QB 23 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1 114 TYR QD 17 no  50.0  28.1 1.027 3.655 2.628  2 2 yes 3.325 10 10 
       1 114 TYR QE 16 no  50.0  26.2 0.815 3.109 2.294  2 2 yes 3.522 10 10 
       1 118 ILE QG 42 no 100.0   0.0 0.000 0.000 0.000  1 1 no  0.000  0  0 
       1 122 LEU QB 22 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1 122 LEU QD  2 no 100.0 100.0 2.978 2.979 0.000 15 5 no  0.049  0  0 
       1 125 GLN QE  8 no  85.0  98.9 1.135 1.148 0.012  3 1 no  0.241  0  0 
       1 125 GLN QG 21 no  15.0  97.6 0.043 0.044 0.001  1 0 no  0.124  0  0 
       1 133 LEU QB 20 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1 133 LEU QD  3 no 100.0  99.9 0.623 0.623 0.000 11 0 no  0.066  0  0 
       1 139 PRO QB  5 no 100.0  99.8 1.354 1.357 0.003  6 1 no  0.142  0  0 
       1 140 GLY QA 13 no  90.0  99.0 0.305 0.308 0.003  2 1 no  0.142  0  0 
    stop_

save_



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