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
369573 1bci 4188 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1bci


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          1
    _Stereo_assign_list.Total_e_low_states   0.016
    _Stereo_assign_list.Total_e_high_states  14.644
    _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  20 PHE QB 26 no 100.0   0.0 0.000 0.000 0.000  7 1 no 0.000 0 0 
       1  22 VAL QG  5 no 100.0 100.0 1.397 1.397 0.000 23 1 no 0.000 0 0 
       1  23 VAL QG 14 no 100.0 100.0 0.317 0.317 0.000 16 0 no 0.000 0 0 
       1  24 VAL QG  6 no 100.0 100.0 0.001 0.001 0.000 23 5 no 0.000 0 0 
       1  25 LEU QB 55 no 100.0 100.0 0.072 0.072 0.000  4 0 no 0.000 0 0 
       1  25 LEU QD 16 no 100.0 100.0 0.777 0.777 0.000 15 1 no 0.000 0 0 
       1  30 VAL QG 54 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  33 GLY QA 53 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  35 PHE QB 74 no 100.0 100.0 0.090 0.090 0.000  2 0 no 0.000 0 0 
       1  39 LEU QB 73 no 100.0 100.0 0.087 0.087 0.000  2 0 no 0.000 0 0 
       1  39 LEU QD 25 no 100.0 100.0 0.782 0.782 0.000  7 0 no 0.000 0 0 
       1  40 ASP QB 52 no 100.0 100.0 0.079 0.079 0.000  4 0 no 0.000 0 0 
       1  42 PRO QD 51 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  43 ASP QB 22 no 100.0 100.0 0.189 0.189 0.000 10 0 no 0.000 0 0 
       1  46 VAL QG  2 no 100.0 100.0 0.691 0.691 0.000 32 5 no 0.000 0 0 
       1  47 GLU QB 50 no 100.0 100.0 0.078 0.078 0.000  4 0 no 0.000 0 0 
       1  48 LEU QB 72 no 100.0  98.8 0.055 0.056 0.001  2 0 no 0.026 0 0 
       1  48 LEU QD  9 no 100.0 100.0 1.279 1.279 0.000 20 2 no 0.000 0 0 
       1  49 PHE QB 34 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1  51 SER QB 71 no 100.0 100.0 0.087 0.087 0.000  2 0 no 0.000 0 0 
       1  54 PRO QD 70 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  55 ASP QB 33 no 100.0 100.0 0.202 0.202 0.000  6 0 no 0.000 0 0 
       1  56 SER QB 32 no 100.0 100.0 0.003 0.003 0.000  6 0 no 0.000 0 0 
       1  58 LYS QB 49 no 100.0 100.0 0.052 0.052 0.000  4 0 no 0.000 0 0 
       1  62 HIS QB 69 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  63 PHE QB 31 no 100.0 100.0 0.292 0.292 0.000  6 0 no 0.000 0 0 
       1  64 ASN QB 30 no 100.0 100.0 0.013 0.013 0.000  6 0 no 0.000 0 0 
       1  65 ASN QB 21 no 100.0   0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 
       1  66 ASP QB 29 no 100.0 100.0 0.209 0.209 0.000  6 0 no 0.002 0 0 
       1  68 ASN QB 68 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  69 PRO QD 48 no 100.0 100.0 0.425 0.425 0.000  4 0 no 0.000 0 0 
       1  70 VAL QG 15 no 100.0   0.0 0.000 0.000 0.000 15 0 no 0.000 0 0 
       1  72 ASN QB 47 no 100.0 100.0 0.201 0.201 0.000  4 0 no 0.000 0 0 
       1  73 GLU QB 46 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  73 GLU QG 67 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  77 PHE QB 66 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  79 LEU QD 20 no 100.0 100.0 0.049 0.049 0.000 10 0 no 0.000 0 0 
       1  80 ASP QB 36 no 100.0   0.0 0.000 0.000 0.000  5 0 no 0.000 0 0 
       1  82 ASN QD 65 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  83 GLN QB 45 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  83 GLN QG 64 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  85 ASN QB 18 no 100.0 100.0 0.108 0.108 0.000 12 4 no 0.000 0 0 
       1  86 VAL QG 17 no 100.0   0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 
       1  87 LEU QB 44 no 100.0 100.0 0.102 0.102 0.000  4 0 no 0.000 0 0 
       1  87 LEU QD 13 no 100.0  96.2 0.241 0.251 0.010 17 1 no 0.098 0 0 
       1  91 LEU QB 28 no 100.0 100.0 0.102 0.102 0.000  6 0 no 0.007 0 0 
       1  91 LEU QD 12 no 100.0 100.0 0.586 0.586 0.000 18 0 no 0.000 0 0 
       1  92 MET QB 63 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  93 ASP QB 23 no 100.0   0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 
       1  95 ASN QB 24 no 100.0 100.0 0.034 0.034 0.000  7 0 no 0.000 0 0 
       1  96 TYR QB 62 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 102 LEU QD  4 no 100.0 100.0 0.755 0.755 0.000 31 4 no 0.000 0 0 
       1 103 GLY QA 43 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 107 PHE QB 42 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 109 VAL QG  3 no 100.0 100.0 0.260 0.260 0.000 32 9 no 0.000 0 0 
       1 110 SER QB 57 no 100.0   0.0 0.000 0.000 0.000  3 0 no 0.000 0 0 
       1 111 SER QB 61 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 113 LYS QB 41 no 100.0 100.0 0.003 0.003 0.000  4 0 no 0.000 0 0 
       1 115 GLY QA 40 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 116 GLU QB 39 no 100.0 100.0 0.077 0.077 0.000  4 0 no 0.000 0 0 
       1 116 GLU QG 60 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.019 0 0 
       1 118 LYS QB 56 no 100.0 100.0 0.099 0.099 0.000  3 0 no 0.000 0 0 
       1 119 GLU QB 38 no 100.0 100.0 0.101 0.101 0.000  4 0 no 0.000 0 0 
       1 120 VAL QG 10 no 100.0 100.0 0.042 0.042 0.000 19 0 no 0.000 0 0 
       1 124 PHE QB 27 no 100.0  99.0 0.469 0.474 0.005  6 0 no 0.069 0 0 
       1 125 ASN QB 59 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 127 VAL QG 11 no 100.0 100.0 0.403 0.403 0.000 18 0 no 0.000 0 0 
       1 129 GLU QG 58 no 100.0 100.0 0.197 0.197 0.000  2 0 no 0.000 0 0 
       1 131 VAL QG  8 no 100.0 100.0 0.577 0.577 0.000 20 2 no 0.000 0 0 
       1 132 LEU QB 37 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 132 LEU QD  7 no 100.0 100.0 0.648 0.648 0.000 21 5 no 0.014 0 0 
       1 133 GLU QG 75 no 100.0   0.0 0.000 0.000 0.000  2 2 no 0.000 0 0 
       1 136 LEU QB 35 no 100.0  99.9 0.080 0.080 0.000  5 0 no 0.010 0 0 
       1 136 LEU QD  1 no 100.0 100.0 2.316 2.316 0.000 42 4 no 0.000 0 0 
       1 138 VAL QG 19 no 100.0   0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 
    stop_

save_



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Friday, March 29, 2024 1:06:06 AM GMT (wattos1)