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
441938 2kbt 16053 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kbt


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        79
    _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   0.001
    _Stereo_assign_list.Total_e_high_states  84.080
    _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  2 PRO QD 79 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  5 PHE QB 43 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  9 LYS QB 63 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  9 LYS QE 62 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.002 0 0 
       1 11 ARG QB 14 no 100.0 100.0  1.062  1.062 0.000 12  0 no 0.000 0 0 
       1 11 ARG QG 42 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 12 TYR QB 29 no 100.0 100.0  0.639  0.639 0.000  8  0 no 0.001 0 0 
       1 13 ASP QB 61 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 14 PHE QB 28 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.006 0 0 
       1 15 CYS QB 78 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.001 0 0 
       1 17 ARG QD 60 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 18 ASP QB 59 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 19 ARG QB 41 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.001 0 0 
       1 20 SER QB 58 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 21 GLU QB  9 no 100.0 100.0  0.750  0.750 0.000 15  0 no 0.002 0 0 
       1 21 GLU QG 40 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.003 0 0 
       1 22 LEU QB 57 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 22 LEU QD  5 no 100.0   0.0  0.000  0.000 0.000 20  0 no 0.004 0 0 
       1 23 SER QB 77 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 24 LEU QB 21 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1 24 LEU QD  1 no 100.0 100.0 24.856 24.856 0.000 33 11 no 0.003 0 0 
       1 26 GLU QB 15 no 100.0 100.0  1.069  1.069 0.000 12  2 no 0.004 0 0 
       1 26 GLU QG  8 no 100.0 100.0  1.868  1.868 0.000 17  2 no 0.002 0 0 
       1 27 GLY QA 76 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 28 ASP QB  7 no 100.0 100.0  1.838  1.838 0.000 17  2 no 0.007 0 0 
       1 29 ILE QG 34 no 100.0 100.0  0.856  0.856 0.000  7  0 no 0.002 0 0 
       1 30 ILE QG 27 no 100.0 100.0  0.961  0.961 0.000  8  0 no 0.001 0 0 
       1 31 LYS QB 11 no 100.0 100.0  0.482  0.482 0.000 13  0 no 0.020 0 0 
       1 31 LYS QD 45 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1 31 LYS QG 30 no 100.0 100.0  0.789  0.789 0.000  8  1 no 0.003 0 0 
       1 32 ILE QG 26 no 100.0 100.0  2.234  2.234 0.000  8  0 no 0.000 0 0 
       1 33 LEU QB 32 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1 33 LEU QD  3 no 100.0 100.0  6.950  6.950 0.000 28 14 no 0.004 0 0 
       1 34 ASN QB 12 no 100.0 100.0  1.053  1.053 0.000 13  3 no 0.003 0 0 
       1 34 ASN QD 65 no  45.0 100.0  0.742  0.742 0.000  3  1 no 0.000 0 0 
       1 35 LYS QB 75 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.024 0 0 
       1 35 LYS QD 56 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.003 0 0 
       1 35 LYS QE 74 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 35 LYS QG 55 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 36 LYS QB 73 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 36 LYS QG 54 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 39 GLN QB 72 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 40 GLY QA 64 no 100.0 100.0  1.704  1.704 0.000  3  0 no 0.022 0 0 
       1 41 TRP QB 53 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 42 TRP QB 17 no 100.0 100.0  2.068  2.068 0.000 11  1 no 0.007 0 0 
       1 43 ARG QB 44 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1 43 ARG QD 52 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.002 0 0 
       1 43 ARG QG 71 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 44 GLY QA  4 no 100.0 100.0  0.879  0.879 0.000 23  3 no 0.002 0 0 
       1 45 GLU QB  6 no 100.0 100.0  1.237  1.238 0.000 19  8 no 0.018 0 0 
       1 45 GLU QG 25 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.007 0 0 
       1 46 ILE QG 23 no 100.0 100.0  1.503  1.503 0.000  9  1 no 0.007 0 0 
       1 47 TYR QB 39 no 100.0 100.0  0.282  0.282 0.000  6  0 no 0.010 0 0 
       1 49 ARG QB 10 no 100.0 100.0  2.826  2.826 0.000 13  0 no 0.008 0 0 
       1 49 ARG QG 51 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.046 0 0 
       1 50 ILE QG 13 no 100.0 100.0  0.858  0.858 0.000 13  4 no 0.018 0 0 
       1 52 TRP QB 24 no 100.0 100.0  1.763  1.763 0.000  8  0 no 0.000 0 0 
       1 53 PHE QB 19 no 100.0 100.0  1.053  1.053 0.000 11  7 no 0.000 0 0 
       1 54 PRO QB 33 no 100.0 100.0  0.784  0.784 0.000  7  0 no 0.002 0 0 
       1 54 PRO QD 16 no 100.0 100.0  1.694  1.694 0.000 12  5 no 0.021 0 0 
       1 54 PRO QG 70 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.034 0 0 
       1 55 SER QB 50 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 56 ASN QB 69 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 56 ASN QD 68 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 57 TYR QB 18 no 100.0 100.0  0.676  0.676 0.000 11  6 no 0.000 0 0 
       1 58 VAL QG  2 no 100.0 100.0 19.184 19.184 0.000 32  3 no 0.002 0 0 
       1 59 GLU QB 22 no 100.0 100.0  0.829  0.829 0.000  9  0 no 0.003 0 0 
       1 59 GLU QG 49 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 60 GLU QB 48 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.061 0 0 
       1 60 GLU QG 38 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.001 0 0 
       1 61 ASP QB 47 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 62 TYR QB 37 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.003 0 0 
       1 63 SER QB 36 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 64 GLU QB 46 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 64 GLU QG 35 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 65 TYR QB 67 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.001 0 0 
       1 66 LEU QB 20 no 100.0 100.0  0.590  0.590 0.000 10  4 no 0.000 0 0 
       1 66 LEU QD 31 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.071 0 0 
       1 68 GLU QB 66 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
    stop_

save_



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