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
402886 1wh3 10087 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1wh3


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        94
    _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  251.601
    _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  7 GLY QA 45 no 100.0 100.0  2.329  2.329 0.000  9  2 no 0.001 0 0 
       1  8 ILE QG 27 no 100.0 100.0  1.777  1.777 0.000 15  3 no 0.000 0 0 
       1  9 GLN QB 38 no 100.0 100.0  2.390  2.390 0.000 11  2 no 0.000 0 0 
       1  9 GLN QE 77 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  9 GLN QG 60 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 10 VAL QG  3 no 100.0 100.0 31.296 31.296 0.000 34 10 no 0.002 0 0 
       1 11 PHE QB 25 no 100.0 100.0  3.222  3.222 0.000 15  2 no 0.000 0 0 
       1 12 VAL QG  4 no 100.0 100.0 12.017 12.017 0.000 30  7 no 0.000 0 0 
       1 13 LYS QB 59 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 13 LYS QG 41 no 100.0 100.0  0.633  0.633 0.000 10  0 no 0.000 0 0 
       1 14 ASN QB 65 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 15 PRO QD 28 no 100.0 100.0  1.210  1.210 0.000 15  5 no 0.000 0 0 
       1 15 PRO QG 54 no 100.0 100.0  1.942  1.942 0.000  7  2 no 0.002 0 0 
       1 16 ASP QB 89 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 17 GLY QA 94 no 100.0 100.0  1.951  1.951 0.000  1  0 no 0.000 0 0 
       1 18 GLY QA 88 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.001 0 0 
       1 19 SER QB 50 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1 20 TYR QB 37 no 100.0 100.0  2.033  2.033 0.000 11  1 no 0.000 0 0 
       1 22 TYR QB 43 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1 24 ILE QG 21 no 100.0 100.0  0.318  0.318 0.000 16  4 no 0.000 0 0 
       1 25 ASN QB 87 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 26 PRO QD 76 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 27 ASN QB 86 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 28 SER QB 78 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1 29 PHE QB 19 no 100.0 100.0  3.487  3.487 0.000 17  5 no 0.005 0 0 
       1 30 ILE QG 58 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.001 0 0 
       1 31 LEU QB 10 no 100.0 100.0  1.236  1.236 0.000 21 10 no 0.005 0 0 
       1 31 LEU QD 24 no 100.0   0.0  0.000  0.000 0.000 16  8 no 0.003 0 0 
       1 33 LEU QB 22 no 100.0 100.0  0.844  0.844 0.000 16  6 no 0.015 0 0 
       1 33 LEU QD  5 no 100.0 100.0 25.235 25.235 0.000 30 14 no 0.002 0 0 
       1 34 LYS QB 15 no 100.0 100.0  6.877  6.877 0.000 19  7 no 0.006 0 0 
       1 34 LYS QD 93 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 34 LYS QE 64 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.006 0 0 
       1 34 LYS QG 85 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 35 GLN QB 57 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 35 GLN QE 75 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 36 GLN QB 14 no 100.0 100.0  2.241  2.241 0.000 19  4 no 0.003 0 0 
       1 36 GLN QE 63 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.004 0 0 
       1 36 GLN QG 44 no 100.0 100.0  1.139  1.139 0.000  9  0 no 0.002 0 0 
       1 37 ILE QG 48 no 100.0 100.0  0.274  0.274 0.000  8  0 no 0.000 0 0 
       1 38 GLU QB 36 no 100.0 100.0  2.082  2.082 0.000 12  4 no 0.008 0 0 
       1 39 ASP QB 56 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.003 0 0 
       1 40 GLN QG 55 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 41 GLN QB 26 no 100.0 100.0  0.584  0.584 0.000 15  3 no 0.009 0 0 
       1 41 GLN QE 92 no   0.0   0.0  0.000  0.000 0.000  2  2 no 0.004 0 0 
       1 42 GLY QA 90 no 100.0 100.0  0.467  0.467 0.000  2  1 no 0.002 0 0 
       1 43 LEU QB 33 no 100.0 100.0  1.073  1.073 0.000 13  7 no 0.004 0 0 
       1 43 LEU QD  8 no 100.0 100.0 11.434 11.434 0.000 27 13 no 0.014 0 0 
       1 44 PRO QB 62 no 100.0 100.0  2.005  2.005 0.000  6  2 no 0.000 0 0 
       1 44 PRO QD 40 no 100.0 100.0  1.713  1.713 0.000 11  6 no 0.005 0 0 
       1 44 PRO QG 61 no 100.0 100.0  0.340  0.340 0.000  6  2 no 0.000 0 0 
       1 45 LYS QB 84 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 45 LYS QG 72 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 47 GLN QB 20 no 100.0 100.0  1.334  1.334 0.000 17  9 no 0.030 0 0 
       1 47 GLN QG 71 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.010 0 0 
       1 48 GLN QE 11 no 100.0 100.0  3.022  3.022 0.000 20  5 no 0.010 0 0 
       1 48 GLN QG 17 no 100.0 100.0  1.681  1.681 0.000 17  3 no 0.000 0 0 
       1 49 GLN QB  9 no 100.0 100.0  2.361  2.361 0.000 21  9 no 0.056 0 0 
       1 49 GLN QE 66 no 100.0   0.0  0.000  0.000 0.000  6  6 no 0.000 0 0 
       1 49 GLN QG 74 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 50 LEU QB 31 no 100.0 100.0  1.710  1.710 0.000 14  8 no 0.001 0 0 
       1 50 LEU QD  6 no 100.0 100.0 23.452 23.452 0.000 28 11 no 0.015 0 0 
       1 51 GLU QG 49 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.005 0 0 
       1 52 PHE QB 39 no 100.0 100.0  2.835  2.835 0.000 11  6 no 0.004 0 0 
       1 53 GLN QB 83 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 53 GLN QG 70 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 55 GLN QG 69 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 56 VAL QG  7 no 100.0 100.0 12.690 12.690 0.000 28 12 no 0.008 0 0 
       1 57 LEU QB 73 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 57 LEU QD  2 no 100.0 100.0 12.535 12.535 0.000 37 13 no 0.004 0 0 
       1 58 GLN QB 29 no 100.0 100.0  0.534  0.534 0.000 14  3 no 0.000 0 0 
       1 58 GLN QE 91 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 59 ASP QB 53 no   0.0   0.0  0.000  0.000 0.000  8  6 no 0.004 0 0 
       1 60 TRP QB 82 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 61 LEU QB 18 no 100.0 100.0  1.838  1.838 0.000 17  5 no 0.005 0 0 
       1 61 LEU QD 16 no 100.0   0.0  0.000  0.000 0.000 18  6 no 0.005 0 0 
       1 62 GLY QA 32 no 100.0 100.0  1.317  1.317 0.000 13  3 no 0.000 0 0 
       1 63 LEU QB 13 no 100.0 100.0  5.162  5.162 0.000 19  4 no 0.002 0 0 
       1 63 LEU QD 35 no 100.0 100.0  2.137  2.137 0.000 12  4 no 0.000 0 0 
       1 66 TYR QB 34 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1 68 ILE QG 12 no 100.0 100.0  1.922  1.922 0.000 19  3 no 0.000 0 0 
       1 69 GLN QB 68 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 69 GLN QG 81 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 70 ASP QB 47 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 71 SER QB 80 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.002 0 0 
       1 72 ASP QB 42 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.003 0 0 
       1 74 LEU QB 23 no 100.0 100.0  2.140  2.140 0.000 16  7 no 0.000 0 0 
       1 74 LEU QD 30 no 100.0 100.0  9.869  9.869 0.000 14  8 no 0.000 0 0 
       1 75 ILE QG 46 no 100.0 100.0  1.034  1.034 0.000  8  0 no 0.000 0 0 
       1 76 LEU QB 52 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1 76 LEU QD  1 no 100.0 100.0 41.880 41.880 0.000 40 17 no 0.004 0 0 
       1 78 LYS QB 79 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 79 LYS QB 67 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.014 0 0 
       1 79 LYS QG 51 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.020 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, May 23, 2024 9:14:56 PM GMT (wattos1)