NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643476 |
6jj0   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6jj0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.119
_Stereo_assign_list.Total_e_high_states 37.283
_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 1 DT Q2' 2 no 100.0 100.0 0.688 0.688 0.000 12 2 no 0.000 0 0
1 1 DT Q5' 5 no 100.0 100.0 1.734 1.734 0.000 9 2 no 0.000 0 0
1 2 DG Q2' 1 no 100.0 100.0 1.182 1.183 0.000 13 5 no 0.067 0 0
1 2 DG Q5' 3 no 100.0 100.0 1.680 1.680 0.000 12 4 no 0.022 0 0
1 3 DA Q2' 6 no 100.0 100.0 2.172 2.172 0.000 8 0 no 0.017 0 0
1 3 DA Q5' 4 no 100.0 100.0 0.922 0.922 0.000 10 1 no 0.011 0 0
1 4 DG Q2' 18 no 100.0 99.1 1.723 1.739 0.016 6 0 no 0.325 0 0
1 4 DG Q5' 42 no 100.0 100.0 1.390 1.390 0.000 2 0 no 0.013 0 0
1 5 DG Q2' 17 no 100.0 95.6 1.124 1.176 0.052 6 0 no 0.388 0 0
1 5 DG Q5' 41 no 30.0 99.9 0.099 0.100 0.000 2 0 no 0.019 0 0
1 6 DG Q2' 22 no 100.0 100.0 1.075 1.075 0.000 4 0 no 0.019 0 0
1 6 DG Q5' 40 no 25.0 97.3 0.010 0.011 0.000 2 0 no 0.043 0 0
1 7 DT Q2' 39 no 100.0 99.9 0.051 0.051 0.000 2 0 no 0.031 0 0
1 7 DT Q5' 38 no 100.0 100.0 0.657 0.657 0.000 2 0 no 0.019 0 0
1 8 DG Q2' 16 no 75.0 21.7 0.084 0.386 0.303 6 0 yes 0.819 0 16
1 8 DG Q5' 37 no 100.0 100.0 0.529 0.529 0.000 2 0 no 0.012 0 0
1 9 DG Q2' 15 no 85.0 43.8 0.391 0.892 0.502 6 0 yes 0.823 0 18
1 9 DG Q5' 36 no 100.0 100.0 2.106 2.106 0.000 2 0 no 0.009 0 0
1 10 DG Q2' 14 no 100.0 100.0 0.855 0.855 0.000 6 0 no 0.033 0 0
1 10 DG Q5' 35 no 95.0 99.9 0.268 0.268 0.000 2 0 no 0.056 0 0
1 11 DT Q2' 34 no 100.0 100.0 0.145 0.145 0.000 2 0 no 0.017 0 0
1 12 DA Q2' 33 no 100.0 100.0 0.780 0.780 0.000 2 0 no 0.007 0 0
1 13 DG Q2' 13 no 100.0 99.6 1.220 1.224 0.004 6 0 no 0.187 0 0
1 13 DG Q5' 32 no 75.0 99.8 0.047 0.047 0.000 2 0 no 0.021 0 0
1 14 DG Q2' 12 no 100.0 91.5 1.390 1.518 0.129 6 0 no 0.457 0 0
1 14 DG Q5' 31 no 5.0 88.8 0.000 0.001 0.000 2 0 no 0.025 0 0
1 15 DG Q2' 21 no 100.0 100.0 1.278 1.278 0.000 4 0 no 0.008 0 0
1 15 DG Q5' 30 no 50.0 99.6 0.026 0.027 0.000 2 0 no 0.035 0 0
1 16 DT Q2' 29 no 100.0 100.0 0.348 0.349 0.000 2 0 no 0.024 0 0
1 16 DT Q5' 28 no 90.0 99.9 0.135 0.135 0.000 2 0 no 0.029 0 0
1 17 DG Q2' 11 no 85.0 32.0 0.045 0.142 0.096 6 0 no 0.372 0 0
1 17 DG Q5' 27 no 100.0 100.0 0.168 0.168 0.000 2 0 no 0.006 0 0
1 18 DG Q2' 10 no 100.0 98.9 1.189 1.202 0.014 6 0 no 0.186 0 0
1 18 DG Q5' 26 no 100.0 100.0 0.185 0.185 0.000 2 0 no 0.000 0 0
1 19 DG Q2' 8 no 100.0 100.0 2.906 2.906 0.000 7 0 no 0.045 0 0
1 19 DG Q5' 25 no 100.0 100.0 0.810 0.810 0.000 2 0 no 0.000 0 0
1 20 DT Q2' 9 no 100.0 100.0 0.357 0.357 0.000 6 0 no 0.005 0 0
1 20 DT Q5' 24 no 100.0 100.0 1.939 1.939 0.000 2 0 no 0.005 0 0
1 21 DA Q2' 19 no 100.0 99.9 0.197 0.197 0.000 5 0 no 0.023 0 0
1 21 DA Q5' 20 no 100.0 100.0 1.925 1.925 0.000 4 0 no 0.001 0 0
1 22 DA Q2' 7 no 100.0 100.0 1.903 1.903 0.000 7 0 no 0.013 0 0
1 22 DA Q5' 23 no 100.0 99.7 0.431 0.433 0.001 3 0 no 0.043 0 0
stop_
save_
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