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
446985 2ko7 16491 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2ko7


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        102
    _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   0.102
    _Stereo_assign_list.Total_e_high_states  125.589
    _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   5 MET QB 101 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1   7 VAL QG  47 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.029 0 0 
       1   8 VAL QG  30 no 100.0   0.0  0.000  0.000 0.000  8 0 no 0.001 0 0 
       1  12 SER QB  76 no 100.0   0.0  0.000  0.000 0.000  4 4 no 0.000 0 0 
       1  13 GLY QA 100 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  14 LEU QB  74 no 100.0   0.0  0.000  0.000 0.000  4 2 no 0.000 0 0 
       1  14 LEU QD   5 no 100.0 100.0  9.469  9.469 0.000 23 8 no 0.020 0 0 
       1  15 LYS QG  70 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.011 0 0 
       1  16 TYR QB  99 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  17 GLU QB  98 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  18 ASP QB  97 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  19 LEU QD  16 no 100.0   0.0  0.000  0.000 0.000 12 0 no 0.062 0 0 
       1  24 GLY QA  31 no 100.0   0.0  0.000  0.000 0.000  8 2 no 0.007 0 0 
       1  28 ARG QB  69 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.002 0 0 
       1  31 GLN QB  32 no 100.0 100.0  0.588  0.588 0.000  8 3 no 0.026 0 0 
       1  31 GLN QE   9 no 100.0  99.9  1.271  1.272 0.001 16 6 no 0.060 0 0 
       1  31 GLN QG  96 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  33 VAL QG   2 no 100.0 100.0 21.765 21.766 0.002 29 3 no 0.058 0 0 
       1  34 SER QB  29 no 100.0   0.0  0.000  0.000 0.000  8 0 no 0.027 0 0 
       1  35 VAL QG   6 no 100.0 100.0 12.981 12.981 0.000 17 2 no 0.022 0 0 
       1  37 TYR QB  95 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  39 GLY QA  22 no 100.0 100.0  0.736  0.736 0.000 10 0 no 0.031 0 0 
       1  40 TRP QB  21 no 100.0  99.9  1.693  1.695 0.002 10 0 no 0.154 0 0 
       1  41 LEU QB  19 no 100.0   0.0  0.000  0.000 0.000 12 4 no 0.030 0 0 
       1  41 LEU QD  35 no 100.0   0.0  0.000  0.000 0.000  8 4 no 0.019 0 0 
       1  43 ASP QB  94 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  45 GLN QB  68 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.051 0 0 
       1  45 GLN QG  93 no   0.0   0.0  0.000  0.001 0.001  2 0 no 0.057 0 0 
       1  46 LYS QB  67 no 100.0   0.0  0.000  0.005 0.005  4 0 no 0.261 0 0 
       1  46 LYS QE  66 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.010 0 0 
       1  49 SER QB  46 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.008 0 0 
       1  51 LYS QB  45 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1  51 LYS QG  65 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  52 ASP QB  64 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  53 ARG QB  92 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  53 ARG QG  91 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  55 ASP QB  90 no 100.0   0.0  0.000  0.001 0.001  2 0 no 0.114 0 0 
       1  56 PRO QB  50 no 100.0 100.0  0.584  0.584 0.000  5 0 no 0.000 0 0 
       1  56 PRO QD  44 no 100.0   0.0  0.000  0.002 0.002  6 0 no 0.102 0 0 
       1  56 PRO QG  89 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  57 PHE QB  49 no 100.0   0.0  0.000  0.000 0.000  6 2 no 0.006 0 0 
       1  59 PHE QB  73 no 100.0   0.0  0.000  0.000 0.000  4 2 no 0.012 0 0 
       1  60 VAL QG  43 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1  61 LEU QB   7 no 100.0 100.0  2.676  2.677 0.000 16 2 no 0.025 0 0 
       1  61 LEU QD  13 no 100.0   0.0  0.000  0.000 0.000 14 0 no 0.027 0 0 
       1  62 GLY QA  88 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.025 0 0 
       1  65 MET QB 102 no 100.0   0.0  0.000  0.001 0.001  2 2 no 0.094 0 0 
       1  65 MET QG  87 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.028 0 0 
       1  66 VAL QG   1 no 100.0 100.0 27.757 27.759 0.002 31 8 no 0.094 0 0 
       1  67 ILE QG  63 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  68 LYS QB  62 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  68 LYS QG  42 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.009 0 0 
       1  69 GLY QA  34 no 100.0   0.0  0.000  0.000 0.000  8 4 no 0.000 0 0 
       1  70 TRP QB  18 no 100.0   0.0  0.000  0.005 0.005 12 4 no 0.109 0 0 
       1  71 ASP QB  41 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.016 0 0 
       1  72 GLU QB  61 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  72 GLU QG  60 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  74 VAL QG  28 no 100.0   0.0  0.000  0.000 0.000  8 0 no 0.000 0 0 
       1  75 GLN QB  59 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  75 GLN QE  58 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.049 0 0 
       1  76 GLY QA  86 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  77 MET QG  40 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.022 0 0 
       1  78 LYS QB  85 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  78 LYS QG  10 no 100.0 100.0  1.864  1.864 0.000 15 0 no 0.049 0 0 
       1  79 VAL QG   4 no 100.0 100.0  4.320  4.322 0.001 23 4 no 0.137 0 0 
       1  81 GLY QA  39 no 100.0 100.0  2.549  2.549 0.000  6 0 no 0.013 0 0 
       1  83 ARG QB  84 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  83 ARG QD  83 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.037 0 0 
       1  83 ARG QG  57 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  84 ARG QB  82 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  85 LEU QB  48 no 100.0   0.0  0.000  0.000 0.000  6 2 no 0.046 0 0 
       1  85 LEU QD  27 no 100.0   0.0  0.000  0.000 0.000  8 0 no 0.023 0 0 
       1  88 PRO QD  20 no 100.0  99.7  2.431  2.440 0.008 11 3 no 0.104 0 0 
       1  89 PRO QD  38 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1  89 PRO QG  23 no 100.0 100.0  0.803  0.803 0.000  9 0 no 0.000 0 0 
       1  91 LEU QB   8 no 100.0 100.0  3.099  3.099 0.000 16 3 no 0.058 0 0 
       1  91 LEU QD  75 no 100.0   0.0  0.000  0.000 0.000  4 4 no 0.000 0 0 
       1  92 GLY QA  26 no 100.0   0.0  0.000  0.000 0.000  8 0 no 0.000 0 0 
       1  93 TYR QB  56 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.024 0 0 
       1  94 GLY QA  81 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.019 0 0 
       1  97 GLY QA  55 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.030 0 0 
       1  99 GLY QA  80 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 102 ILE QG  79 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 103 PRO QB  51 no 100.0  99.7  1.276  1.280 0.004  5 3 no 0.182 0 0 
       1 103 PRO QD  78 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.015 0 0 
       1 104 PRO QB  25 no 100.0   0.0  0.000  0.042 0.042  8 0 no 0.225 0 0 
       1 104 PRO QD  72 no 100.0   0.0  0.000  0.000 0.000  4 2 no 0.000 0 0 
       1 104 PRO QG  36 no 100.0  99.9  1.787  1.789 0.002  7 3 no 0.177 0 0 
       1 105 ASN QB  71 no 100.0   0.0  0.000  0.000 0.000  4 2 no 0.000 0 0 
       1 108 LEU QB  15 no 100.0 100.0  0.887  0.888 0.000 14 4 no 0.019 0 0 
       1 108 LEU QD   3 no 100.0 100.0  9.464  9.464 0.000 26 4 no 0.033 0 0 
       1 109 VAL QG  12 no 100.0   0.0  0.000  0.011 0.011 14 0 no 0.244 0 0 
       1 110 PHE QB  17 no 100.0  99.9  3.601  3.603 0.002 12 3 no 0.068 0 0 
       1 111 GLU QB  24 no 100.0   0.0  0.000  0.000 0.000  8 0 no 0.000 0 0 
       1 111 GLU QG  37 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1 112 VAL QG  14 no 100.0 100.0 13.886 13.887 0.001 14 3 no 0.068 0 0 
       1 113 GLU QB  54 no   0.0   0.0  0.000  0.006 0.006  4 0 no 0.139 0 0 
       1 113 GLU QG  77 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 114 LEU QB  53 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.006 0 0 
       1 114 LEU QD  52 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 115 LEU QD  11 no 100.0   0.0  0.000  0.001 0.001 14 0 no 0.050 0 0 
       1 117 VAL QG  33 no 100.0   0.0  0.000  0.000 0.000  8 4 no 0.010 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. Thursday, March 28, 2024 5:10:21 PM GMT (wattos1)