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
653469 6tey 34449 cing 4-filtered-FRED Wattos check stereo assignment distance


data_6tey


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        72
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  4.2
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   1.218
    _Stereo_assign_list.Total_e_high_states  18.765
    _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 VAL QG 72 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1  7 GLU QG 71 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1  8 TYR QB 70 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1  9 LYS QB 69 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1  9 LYS QG 18 no 100.0   0.0 0.000 0.000 0.000  6 0 no  0.000 0 0 
       1 10 ILE QG 17 no 100.0   0.0 0.000 0.000 0.000  6 0 no  0.092 0 0 
       1 11 LEU QB 21 no 100.0   0.0 0.000 0.000 0.000  6 4 no  0.000 0 0 
       1 11 LEU QD  3 no 100.0   0.0 0.000 0.000 0.000 16 8 no  0.000 0 0 
       1 12 ILE QG 68 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 13 MET QB 39 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 14 LEU QB  9 no  95.0  90.1 0.708 0.785 0.077 10 2 yes 1.187 1 1 
       1 14 LEU QD 40 no 100.0   0.0 0.000 0.000 0.000  4 2 no  0.000 0 0 
       1 15 LYS QB 67 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 16 GLU QG 16 no 100.0   0.0 0.000 0.012 0.012  6 0 no  0.418 0 0 
       1 17 ASN QB 22 no  30.0  21.0 0.020 0.093 0.074  5 0 no  0.742 0 3 
       1 22 GLU QG 38 no 100.0   0.0 0.000 0.266 0.266  4 0 yes 1.244 4 4 
       1 23 LEU QB 66 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 23 LEU QD 37 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 25 SER QB  8 no 100.0  94.6 0.721 0.763 0.041 10 0 no  0.494 0 0 
       1 26 PHE QB 36 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 28 TYR QB 65 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 30 LYS QE 15 no 100.0   0.0 0.000 0.003 0.003  6 0 no  0.191 0 0 
       1 31 LEU QB 20 no 100.0   0.0 0.000 0.000 0.000  6 2 no  0.000 0 0 
       1 31 LEU QD 64 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 32 CYS QB 35 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 33 ASN QB 63 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 34 ILE QG 62 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 35 SER QB 61 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 36 LYS QB 41 no  85.0  55.9 0.223 0.399 0.176  3 1 yes 1.048 1 5 
       1 36 LYS QG 60 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 37 LEU QB 19 no 100.0 100.0 1.745 1.745 0.000  6 1 no  0.069 0 0 
       1 37 LEU QD  7 no 100.0   0.0 0.000 0.003 0.003 10 0 no  0.227 0 0 
       1 38 SER QB 59 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 42 VAL QG  1 no 100.0  99.9 0.654 0.654 0.001 16 3 no  0.115 0 0 
       1 43 ARG QB 58 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 43 ARG QG 57 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 44 ARG QB 34 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 44 ARG QG 33 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 45 SER QB 32 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 46 ILE QG  4 no 100.0  90.2 1.612 1.787 0.176 13 4 no  0.602 0 6 
       1 48 LYS QB 13 no 100.0 100.0 1.387 1.387 0.000  7 0 no  0.000 0 0 
       1 49 PHE QB  5 no 100.0   0.0 0.000 0.000 0.000 12 8 no  0.000 0 0 
       1 50 LEU QB 31 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 50 LEU QD 12 no 100.0   0.0 0.000 0.000 0.000  8 2 no  0.000 0 0 
       1 51 GLU QB 56 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 51 GLU QG 55 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 52 LEU QB 30 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 52 LEU QD 29 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 54 TYR QB 11 no 100.0 100.0 0.235 0.235 0.000  8 1 no  0.012 0 0 
       1 55 VAL QG  2 no 100.0   0.0 0.000 0.092 0.092 16 8 no  0.564 0 2 
       1 56 LYS QB 54 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 56 LYS QG 53 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 57 GLU QB 23 no  80.0 100.0 0.209 0.209 0.000  5 2 no  0.000 0 0 
       1 59 CYS QB 52 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 60 LYS QG 51 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 61 GLN QB 50 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 63 ILE QG 49 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 64 SER QB 48 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 65 LYS QB 28 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 67 PHE QB 10 no 100.0  99.8 0.762 0.763 0.001 10 3 no  0.158 0 0 
       1 71 PRO QG 27 no 100.0 100.0 2.495 2.495 0.000  4 0 no  0.000 0 0 
       1 73 GLY QA 14 no 100.0  98.4 2.093 2.127 0.034  7 1 no  0.679 0 1 
       1 74 ILE QG 26 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 76 LYS QB 47 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 76 LYS QG 46 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 77 LEU QB 45 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 77 LEU QD  6 no 100.0  98.9 4.684 4.738 0.054 11 0 no  0.970 0 1 
       1 78 LYS QE 25 no 100.0   0.0 0.000 0.208 0.208  4 0 no  0.788 0 6 
       1 78 LYS QG 44 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 79 SER QB 43 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 80 ILE QG 24 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 81 MET QB 42 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 11, 2024 12:21:15 PM GMT (wattos1)