NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type subtype subsubtype
385506 1l3h 5583 cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1l3h


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        28
    _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          30
    _Stereo_assign_list.Total_e_low_states   0.022
    _Stereo_assign_list.Total_e_high_states  35.133
    _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  4 CYS QB 17 no 100.0 100.0 0.081 0.081 0.000 10 0 no 0.000 0 0 
       1  5 GLN QB 27 no 100.0  99.9 0.687 0.688 0.001  5 0 no 0.072 0 0 
       1  6 GLU QB 24 no 100.0  99.1 0.689 0.695 0.006  7 0 no 0.112 0 0 
       1  7 GLU QB 23 no  96.7  99.9 1.704 1.706 0.001  7 0 no 0.163 0 0 
       1  8 VAL QG  6 no 100.0 100.0 1.194 1.194 0.000 15 0 no 0.000 0 0 
       1 10 HIS QB 16 no 100.0 100.0 0.550 0.550 0.000 10 0 no 0.019 0 0 
       1 14 VAL QG 22 no 100.0 100.0 0.169 0.169 0.000  7 0 no 0.000 0 0 
       1 15 HIS QB 15 no 100.0 100.0 0.107 0.107 0.000 10 0 no 0.000 0 0 
       1 19 PHE QB 12 no 100.0 100.0 0.156 0.156 0.000 11 0 no 0.045 0 0 
       1 23 CYS QB 14 no 100.0  99.9 0.190 0.190 0.000 10 0 no 0.067 0 0 
       1 24 ASP QB 11 no 100.0 100.0 2.813 2.814 0.001 13 3 no 0.061 0 0 
       1 26 ASN QB 18 no 100.0 100.0 1.087 1.087 0.000  9 0 no 0.010 0 0 
       1 29 TYR QB 19 no 100.0 100.0 0.501 0.501 0.000  9 2 no 0.000 0 0 
       1 30 LEU QD  9 no 100.0 100.0 1.991 1.991 0.000 14 3 no 0.000 0 0 
       1 32 LEU QD  1 no 100.0 100.0 4.145 4.145 0.000 28 4 no 0.000 0 0 
       1 33 GLN QB  4 no 100.0 100.0 0.541 0.541 0.000 16 0 no 0.020 0 0 
       1 34 CYS QB 21 no 100.0 100.0 0.335 0.335 0.000  7 0 no 0.000 0 0 
       1 35 TYR QB 10 no 100.0  99.9 2.319 2.322 0.003 13 0 no 0.109 0 0 
       1 41 CYS QB  3 no 100.0  99.9 1.587 1.589 0.002 17 4 no 0.077 0 0 
       1 43 CYS QB  8 no 100.0 100.0 0.153 0.153 0.000 14 3 no 0.000 0 0 
       1 44 VAL QG 13 no 100.0 100.0 0.774 0.774 0.000 11 2 no 0.000 0 0 
       1 45 PHE QB  5 no 100.0 100.0 1.690 1.690 0.000 16 2 no 0.013 0 0 
       1 47 ASN QB 28 no  26.7 100.0 0.001 0.001 0.000  3 0 no 0.000 0 0 
       1 51 VAL QG  2 no 100.0 100.0 9.021 9.021 0.000 22 6 no 0.000 0 0 
       1 53 ASN QB 20 no 100.0  99.3 0.180 0.181 0.001  7 0 no 0.117 0 0 
       1 57 ARG QB 26 no  90.0  99.4 0.463 0.465 0.003  5 0 no 0.168 0 0 
       1 61 ASN QB 25 no 100.0 100.0 0.574 0.574 0.000  6 0 no 0.000 0 0 
       1 62 CYS QB  7 no 100.0  99.8 1.409 1.412 0.003 14 1 no 0.154 0 0 
    stop_

save_



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