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
605159 2n7d 25801 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2n7d


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        75
    _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          40
    _Stereo_assign_list.Total_e_low_states   0.053
    _Stereo_assign_list.Total_e_high_states  34.784
    _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 22 MET QB 75 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 22 MET QG 47 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 23 LEU QB 74 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 23 LEU QD 31 no 100.0   0.0  0.000  0.000 0.000  6 4 no 0.000 0 0 
       1 24 LEU QB 27 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1 24 LEU QD 26 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.005 0 0 
       1 26 VAL QG  1 no 100.0 100.0 12.436 12.438 0.002 28 3 no 0.187 0 0 
       1 29 VAL QG  4 no 100.0 100.0  5.428  5.429 0.000 15 0 no 0.045 0 0 
       1 30 ARG QB  8 no 100.0 100.0  1.553  1.554 0.000 10 0 no 0.061 0 0 
       1 30 ARG QG 73 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.003 0 0 
       1 32 ASP QB 46 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.012 0 0 
       1 35 GLU QB 45 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 35 GLU QG 72 no   0.0   0.0  0.000  0.000 0.000  2 0 no 0.033 0 0 
       1 36 VAL QG 71 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 38 PHE QB 70 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 39 SER QB 30 no 100.0   0.0  0.000  0.000 0.000  6 4 no 0.000 0 0 
       1 40 LEU QB 69 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 40 LEU QD  7 no 100.0   0.0  0.000  0.003 0.003 10 0 no 0.120 0 0 
       1 41 GLN QB 68 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 42 VAL QG  2 no 100.0 100.0  8.719  8.720 0.000 20 0 no 0.057 0 0 
       1 43 ASP QB 25 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.005 0 0 
       1 45 ASP QB 67 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 46 PHE QB 24 no 100.0 100.0  0.701  0.701 0.000  6 0 no 0.046 0 0 
       1 47 GLU QB 44 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.002 0 0 
       1 47 GLU QG 66 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 48 LEU QB 43 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.012 0 0 
       1 48 LEU QD 65 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 49 HIS QB 42 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 50 ASN QB 12 no 100.0   0.0  0.000  0.001 0.001  8 0 no 0.176 0 0 
       1 51 PHE QB 23 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1 52 ARG QB 64 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 52 ARG QG 63 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 54 LEU QB 14 no 100.0   0.0  0.000  0.000 0.000  8 4 no 0.007 0 0 
       1 54 LEU QD  5 no 100.0   0.0  0.000  0.003 0.003 14 4 no 0.136 0 0 
       1 55 CYS QB 22 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.005 0 0 
       1 57 LEU QB 21 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1 57 LEU QD 41 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 58 GLU QG 62 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 61 ILE QG 61 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 62 PRO QB 40 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.020 0 0 
       1 62 PRO QD 60 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 65 GLU QG 59 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 66 SER QB 39 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 67 GLN QB 38 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 67 GLN QG 58 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.010 0 0 
       1 69 VAL QG 20 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.034 0 0 
       1 70 TYR QB 29 no 100.0   0.0  0.000  0.000 0.000  6 4 no 0.000 0 0 
       1 72 GLU QB 57 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 72 GLU QG 56 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 74 PRO QD 55 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 74 PRO QG 54 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 75 LEU QB 28 no 100.0   0.0  0.000  0.000 0.000  6 2 no 0.000 0 0 
       1 75 LEU QD  3 no 100.0  98.0  1.843  1.880 0.037 18 6 no 0.353 0 0 
       1 79 HIS QB 53 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.001 0 0 
       1 80 ARG QB 19 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.017 0 0 
       1 80 ARG QD 52 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.031 0 0 
       1 80 ARG QG 51 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.031 0 0 
       1 81 SER QB 37 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 82 LEU QB 18 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1 82 LEU QD 11 no 100.0   0.0  0.000  0.000 0.000  8 0 no 0.000 0 0 
       1 84 SER QB 17 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.008 0 0 
       1 85 TYR QB 16 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1 87 LEU QB  6 no 100.0 100.0  1.878  1.878 0.000 11 2 no 0.019 0 0 
       1 87 LEU QD 13 no 100.0   0.0  0.000  0.003 0.003  8 2 no 0.207 0 0 
       1 88 LYS QG 50 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.003 0 0 
       1 89 ASP QB 36 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 91 ASP QB 10 no 100.0   0.0  0.000  0.000 0.000  8 0 no 0.105 0 0 
       1 92 VAL QG 15 no 100.0   0.0  0.000  0.001 0.001  6 0 no 0.092 0 0 
       1 93 VAL QG 35 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 94 ILE QG 34 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.013 0 0 
       1 95 LEU QB  9 no 100.0 100.0  2.172  2.172 0.000  9 3 no 0.017 0 0 
       1 95 LEU QD 49 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.058 0 0 
       1 96 ARG QB 48 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 97 GLN QB 33 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.032 0 0 
       1 97 GLN QE 32 no   0.0   0.0  0.000  0.000 0.000  4 0 no 0.042 0 0 
    stop_

save_



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