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
372073 1d2l 4514 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1d2l


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        48
    _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   0.720
    _Stereo_assign_list.Total_e_high_states  59.712
    _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  3 PRO QB 44 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  4 PRO QB 43 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  5 GLN QB 42 no 100.0  99.5 1.946 1.956 0.009  2  0 no 0.146 0 0 
       1  6 CYS QB 16 no 100.0   0.0 0.000 0.000 0.000 12  5 no 0.000 0 0 
       1  7 GLN QB 35 no 100.0   0.0 0.000 0.000 0.000  5  2 no 0.000 0 0 
       1  7 GLN QG 24 no  55.0  88.3 0.107 0.121 0.014  8  0 no 0.173 0 0 
       1  9 GLY QA 26 no 100.0  94.1 0.294 0.312 0.018  8  4 no 0.332 0 0 
       1 10 GLU QB  6 no 100.0  87.3 0.126 0.144 0.018 19  6 no 0.234 0 0 
       1 10 GLU QG  4 no 100.0  98.8 2.336 2.364 0.028 20  9 no 0.332 0 0 
       1 11 PHE QB  1 no  55.0  94.6 0.031 0.033 0.002 33 10 no 0.093 0 0 
       1 11 PHE QD 29 no 100.0 100.0 7.501 7.501 0.000  7  6 no 0.024 0 0 
       1 13 CYS QB  9 no 100.0  99.4 5.222 5.254 0.032 17  2 no 0.192 0 0 
       1 15 ASN QB 21 no 100.0  99.3 2.012 2.026 0.014 10  3 no 0.223 0 0 
       1 17 ARG QD 48 no 100.0  99.1 0.667 0.673 0.006  1  0 no 0.258 0 0 
       1 17 ARG QG 40 no  90.0  99.5 0.490 0.492 0.002  3  0 no 0.160 0 0 
       1 18 CYS QB  3 no 100.0  99.5 9.839 9.887 0.048 20  6 no 0.234 0 0 
       1 19 ILE QG  5 no 100.0  99.5 2.358 2.369 0.012 19  4 no 0.132 0 0 
       1 20 GLN QB 31 no 100.0 100.0 0.006 0.006 0.000  6  0 no 0.000 0 0 
       1 21 GLU QB 27 no 100.0 100.0 0.747 0.747 0.000  7  0 no 0.000 0 0 
       1 21 GLU QG 34 no  85.0  69.0 0.016 0.023 0.007  5  0 no 0.157 0 0 
       1 22 ARG QB  8 no  95.0  98.3 0.062 0.063 0.001 18  7 no 0.143 0 0 
       1 22 ARG QD 23 no  65.0  80.5 0.098 0.122 0.024  9  5 no 0.244 0 0 
       1 22 ARG QG 10 no 100.0  99.7 4.359 4.372 0.013 17  8 no 0.253 0 0 
       1 23 TRP QB 11 no 100.0  97.8 0.547 0.560 0.012 15  2 no 0.253 0 0 
       1 24 LYS QB 14 no 100.0  99.0 0.009 0.010 0.000 13  3 no 0.177 0 0 
       1 24 LYS QD 47 no  15.0  99.4 0.087 0.088 0.001  1  0 no 0.091 0 0 
       1 24 LYS QE 41 no 100.0   0.0 0.000 0.000 0.000  3  2 no 0.000 0 0 
       1 24 LYS QG 32 no 100.0  98.5 2.425 2.461 0.036  6  1 no 0.337 0 0 
       1 25 CYS QB 22 no 100.0  98.3 1.251 1.272 0.021  9  5 no 0.199 0 0 
       1 26 ASP QB 13 no  65.0  96.5 0.778 0.805 0.028 13  2 no 0.279 0 0 
       1 27 GLY QA 30 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.058 0 0 
       1 28 ASP QB 28 no  10.0 100.0 0.003 0.003 0.000  7  1 no 0.000 0 0 
       1 29 ASN QB 17 no  65.0  83.1 0.390 0.469 0.079 11  1 no 0.306 0 0 
       1 30 ASP QB 25 no  95.0  98.8 3.203 3.243 0.039  8  2 no 0.334 0 0 
       1 31 CYS QB 15 no 100.0  98.7 1.548 1.568 0.020 12  2 no 0.223 0 0 
       1 32 LEU QB 18 no 100.0  99.6 1.782 1.790 0.007 11  2 no 0.110 0 0 
       1 33 ASP QB 38 no 100.0  99.2 0.303 0.306 0.002  4  0 no 0.138 0 0 
       1 34 ASN QB 37 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 35 SER QB 33 no  60.0  77.2 0.029 0.038 0.009  5  0 no 0.298 0 0 
       1 36 ASP QB 12 no 100.0  98.8 2.073 2.098 0.025 13  2 no 0.297 0 0 
       1 37 GLU QB 36 no 100.0  96.0 0.463 0.482 0.020  4  0 no 0.185 0 0 
       1 37 GLU QG 20 no 100.0  96.4 4.023 4.172 0.149 10  1 no 0.397 0 0 
       1 39 PRO QD 39 no 100.0   0.0 0.000 0.000 0.000  3  0 no 0.000 0 0 
       1 41 LEU QB  7 no 100.0   0.0 0.000 0.012 0.012 19  8 no 0.136 0 0 
       1 41 LEU QD  2 no 100.0 100.0 1.221 1.221 0.000 31 14 no 0.000 0 0 
       1 42 CYS QB 19 no  60.0  80.9 0.011 0.013 0.003 11  5 no 0.110 0 0 
       1 43 HIS QB 46 no 100.0  98.9 0.630 0.637 0.007  1  0 no 0.208 0 0 
       1 44 GLN QB 45 no 100.0   0.0 0.000 0.000 0.000  1  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 5:18:31 AM GMT (wattos1)