NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431916 |
2jrg   |
15331 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jrg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 19
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 47.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 10.078
_Stereo_assign_list.Total_e_high_states 287.640
_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 C Q4 11 yes 100.0 91.3 18.981 20.786 1.805 14 5 no 0.024 0 0
1 1 C Q5' 19 no 100.0 100.0 1.790 1.790 0.000 7 0 no 0.025 0 0
1 2 C Q4 1 yes 100.0 87.6 20.002 22.843 2.841 18 6 no 0.071 0 0
1 2 C Q5' 9 no 100.0 100.0 16.777 16.777 0.001 15 2 no 0.030 0 0
1 3 U Q5' 8 no 100.0 100.0 16.450 16.451 0.001 15 2 no 0.035 0 0
1 4 C Q4 6 yes 100.0 83.4 19.231 23.051 3.819 16 7 no 0.134 0 0
1 4 C Q5' 7 no 100.0 100.0 15.438 15.440 0.002 15 2 no 0.042 0 0
1 5 C Q4 15 yes 100.0 100.0 11.235 11.236 0.001 11 5 no 0.036 0 0
1 5 C Q5' 18 no 100.0 100.0 14.189 14.189 0.000 8 2 no 0.004 0 0
1 13 G Q2 12 yes 100.0 93.7 22.879 24.422 1.543 13 4 no 0.048 0 0
1 13 G Q5' 17 no 100.0 99.9 1.639 1.640 0.002 9 0 no 0.049 0 0
1 14 G Q2 14 yes 100.0 99.9 12.725 12.732 0.006 12 4 no 0.085 0 0
1 14 G Q5' 5 no 100.0 100.0 16.132 16.133 0.000 17 2 no 0.015 0 0
1 15 A Q5' 4 no 100.0 100.0 15.282 15.285 0.003 17 2 no 0.050 0 0
1 15 A Q6 16 yes 100.0 99.8 11.908 11.928 0.020 10 3 no 0.134 0 0
1 16 G Q2 10 yes 100.0 99.8 18.510 18.541 0.031 14 4 no 0.095 0 0
1 16 G Q5' 3 no 100.0 100.0 15.268 15.268 0.000 17 2 no 0.014 0 0
1 17 G Q2 13 yes 100.0 100.0 13.816 13.818 0.002 12 4 no 0.039 0 0
1 17 G Q5' 2 no 100.0 100.0 15.309 15.309 0.000 17 2 no 0.014 0 0
stop_
save_
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