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
626054 6bgh 30368 cing 4-filtered-FRED Wattos check stereo assignment distance


data_6bgh


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        61
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  8.2
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   16.263
    _Stereo_assign_list.Total_e_high_states  112.496
    _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 TYR QB 57 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       1 10 GLU QB 56 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.049  0  0 
       1 14 LEU QD 55 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       1 15 PRO QB 36 no 100.0  99.7  1.326  1.330  0.004  4  0 no  0.130  0  0 
       1 15 PRO QG 40 no 100.0 100.0  1.778  1.779  0.001  3  0 no  0.062  0  0 
       1 16 MET QB 35 no 100.0   0.0  0.000  0.000  0.000  4  0 no  0.045  0  0 
       1 19 ASP QB 34 no 100.0   0.0  0.000  0.000  0.000  4  0 no  0.000  0  0 
       1 20 GLU QB 39 no  95.0  99.7  0.660  0.662  0.002  3  0 no  0.122  0  0 
       1 20 GLU QG 54 no 100.0   0.0  0.000  0.003  0.003  2  0 no  0.156  0  0 
       1 21 LYS QB 14 no 100.0  96.8  0.375  0.387  0.012  8  2 no  0.114  0  0 
       1 22 ARG QB 60 no 100.0   0.0  0.000  0.909  0.909  2  2 yes 1.129  3 19 
       1 22 ARG QD 59 no 100.0   0.0  0.000  0.054  0.054  2  2 no  0.305  0  0 
       1 22 ARG QG 18 no 100.0  99.5  3.827  3.844  0.017  7  2 no  0.175  0  0 
       1 24 LEU QB 11 no 100.0 100.0  0.457  0.457  0.000 10  4 no  0.017  0  0 
       1 24 LEU QD 26 no 100.0   0.0  0.000  0.000  0.000  6  4 no  0.035  0  0 
       1 26 LEU QB  8 no  95.0 100.0  0.102  0.102  0.000 11  4 no  0.009  0  0 
       1 26 LEU QD 25 no   0.0   0.0  0.000  0.006  0.006  6  4 no  0.160  0  0 
       1 27 ASP QB 24 no 100.0   0.0  0.000  0.000  0.000  6  4 no  0.000  0  0 
       1 28 ILE QG 53 no 100.0  99.9  1.470  1.471  0.001  2  0 no  0.048  0  0 
       1 31 LEU QB 17 no 100.0 100.0  2.298  2.298  0.000  7  1 no  0.062  0  0 
       1 31 LEU QD  1 no 100.0  99.6  3.920  3.937  0.017 21  5 no  0.174  0  0 
       1 32 PRO QB 52 no 100.0 100.0  2.401  2.401  0.000  2  0 no  0.062  0  0 
       1 32 PRO QD 38 no 100.0   0.0  0.000  0.000  0.000  4  2 no  0.024  0  0 
       1 32 PRO QG 61 no 100.0 100.0  2.255  2.255  0.000  1  0 no  0.054  0  0 
       1 33 GLY QA 22 no  45.0 100.0  0.025  0.025  0.000  6  2 no  0.000  0  0 
       1 35 LYS QB 10 no 100.0  97.7  0.024  0.024  0.001 10  2 no  0.059  0  0 
       1 36 LEU QB 58 no 100.0   0.0  0.000  0.000  0.000  2  2 no  0.000  0  0 
       1 36 LEU QD  5 no 100.0  94.1  0.990  1.052  0.062 15  8 no  0.281  0  0 
       1 38 ARG QD 33 no 100.0   0.0  0.000  0.000  0.000  4  0 no  0.016  0  0 
       1 39 VAL QG 21 no 100.0   0.0  0.000  0.003  0.003  6  0 no  0.113  0  0 
       1 40 VAL QG  7 no 100.0  99.8  2.202  2.207  0.005 13  2 no  0.150  0  0 
       1 43 ILE QG  9 no 100.0 100.0  3.051  3.052  0.002 10  0 no  0.073  0  0 
       1 44 GLN QB 51 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       1 44 GLN QE  2 no 100.0  98.7  1.540  1.561  0.021 20  8 no  0.274  0  0 
       1 45 SER QB 50 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       1 50 LEU QD 16 no 100.0   0.0  0.000  0.005  0.005  8  4 no  0.168  0  0 
       1 52 ASP QB 49 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       1 53 SER QB 48 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       1 54 ASN QD 32 no   0.0   0.0  0.000  0.013  0.013  4  0 no  0.353  0  0 
       1 55 PRO QB 41 no 100.0  99.9  2.125  2.126  0.001  3  2 no  0.134  0  0 
       1 56 ASP QB 47 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       1 58 ILE QG 31 no 100.0   0.0  0.000  0.011  0.011  4  0 no  0.177  0  0 
       1 59 GLU QB 20 no 100.0   0.0  0.000  0.153  0.153  6  0 yes 1.222  1  1 
       1 59 GLU QG 30 no  95.0   0.0  0.000  0.109  0.109  4  0 no  0.351  0  0 
       1 62 PHE QB 46 no 100.0   0.0  0.000  0.022  0.022  2  0 no  0.201  0  0 
       1 63 GLU QG 37 no 100.0   0.0  0.000  0.038  0.038  4  2 no  0.273  0  0 
       1 65 LEU QB 45 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       1 65 LEU QD 19 no 100.0   0.0  0.000  0.000  0.000  6  0 no  0.000  0  0 
       1 72 GLU QB 28 no 100.0  99.8  0.793  0.795  0.001  5  0 no  0.071  0  0 
       1 73 LEU QB 44 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       1 73 LEU QD 43 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       1 74 GLU QB 27 no 100.0 100.0  0.476  0.476  0.000  5  0 no  0.000  0  0 
       1 76 TYR QB  6 no 100.0  99.6  1.913  1.921  0.008 13  2 no  0.123  0  0 
       1 77 VAL QG  4 no  95.0   0.0  0.000  0.010  0.010 16  6 no  0.123  0  0 
       1 80 CYS QB 13 no 100.0   0.0  0.000  0.000  0.000  8  2 no  0.009  0  0 
       1 81 LEU QB 23 no 100.0   0.0  0.000  0.000  0.000  6  4 no  0.004  0  0 
       1 81 LEU QD 15 no 100.0   0.0  0.000  0.000  0.000  8  4 no  0.004  0  0 
       1 83 LYS QG 42 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.047  0  0 
       2  5 VAL QG  3 no 100.0  96.6 37.067 38.370  1.303 18 10 yes 1.461 10 22 
       2  9 LEU QB 12 no 100.0  52.5 11.080 21.115 10.036  9  4 yes 3.473 20 20 
       2  9 LEU QD 29 no 100.0  80.4 14.081 17.513  3.432  4  0 yes 1.896 20 20 
    stop_

save_



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