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
436595 2k1d 15676 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2k1d


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        64
    _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          20
    _Stereo_assign_list.Total_e_low_states   0.000
    _Stereo_assign_list.Total_e_high_states  36.074
    _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  40 LEU QB 64 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  40 LEU QD 63 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  44 VAL QG 10 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1  47 SER QB 29 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.008 0 0 
       1  49 MET QG 28 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  50 SER QB 62 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  51 ARG QB 61 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  53 ILE QG 60 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  54 ILE QG 59 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  55 HIS QB 58 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.086 0 0 
       1  56 PHE QB 27 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  58 SER QB 57 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.001 0 0 
       1  60 TYR QB 56 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  61 GLU QG 55 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  62 ASP QB 26 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  63 ARG QG 25 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  64 TYR QB 54 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  65 TYR QB  9 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1  67 GLU QG 24 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  68 ASN QD 53 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  69 MET QB 52 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  69 MET QG 51 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  73 PRO QD 50 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  74 ASN QD 49 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.005 0 0 
       1  75 GLN QB 30 no 100.0   0.0  0.000  0.000 0.000  4 4 no 0.000 0 0 
       1  75 GLN QE 12 no 100.0   0.0  0.000  0.000 0.000  6 4 no 0.000 0 0 
       1  76 VAL QG  3 no 100.0 100.0 12.606 12.606 0.000 16 1 no 0.012 0 0 
       1  88 ASN QB 48 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  92 HIS QB  8 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1  95 VAL QG  4 no 100.0 100.0  2.400  2.400 0.000 15 0 no 0.007 0 0 
       1  96 ASN QB  7 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1  96 ASN QD 47 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  97 ILE QG 46 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  99 ILE QG 45 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 100 LYS QB 13 no 100.0 100.0  0.644  0.644 0.000  5 0 no 0.002 0 0 
       1 104 VAL QG 23 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 109 LYS QB 44 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 110 GLY QA 43 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 111 GLU QG 22 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 112 ASN QB 21 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 112 ASN QD 42 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 113 PHE QB 20 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 115 GLU QB 41 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 115 GLU QG 40 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 117 ASP QB 19 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 118 VAL QG  2 no 100.0 100.0  7.451  7.451 0.000 16 1 no 0.001 0 0 
       1 119 LYS QB 18 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 119 LYS QG 39 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 120 MET QG 17 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 122 GLU QB 11 no 100.0 100.0  0.950  0.950 0.000  6 1 no 0.000 0 0 
       1 122 GLU QG  6 no 100.0 100.0  1.619  1.619 0.000 10 2 no 0.001 0 0 
       1 123 ARG QD 16 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 123 ARG QG 38 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 124 VAL QG  5 no 100.0   0.0  0.000  0.000 0.000 12 0 no 0.007 0 0 
       1 125 VAL QG  1 no 100.0 100.0 10.404 10.404 0.000 23 3 no 0.001 0 0 
       1 130 ILE QG 37 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 133 TYR QB 36 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 134 GLU QB 35 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 135 ARG QG 34 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 138 GLN QG 33 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 140 TYR QB 32 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 141 TYR QB 15 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 142 GLN QB 14 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 143 ARG QG 31 no 100.0   0.0  0.000  0.000 0.000  2 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. Saturday, May 18, 2024 1:28:24 PM GMT (wattos1)