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 |
|
|
527924 |
2lfa   |
17746 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 81.851
_Stereo_assign_list.Total_e_high_states 169.665
_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 DG Q2' 18 no 100.0 80.2 5.005 6.239 1.234 9 0 yes 0.816 0 1
1 2 DT Q2' 13 no 100.0 63.2 3.765 5.956 2.191 10 0 yes 1.100 1 2
1 3 DG Q2' 4 no 100.0 41.8 3.332 7.974 4.642 12 0 yes 1.174 1 6
1 4 DC Q2' 1 no 100.0 59.4 12.543 21.106 8.562 15 0 yes 1.983 2 4
1 6 DT Q2' 12 no 100.0 66.2 4.685 7.074 2.389 10 0 yes 1.007 1 4
1 7 DG Q2' 3 no 100.0 52.6 3.429 6.519 3.089 12 0 yes 1.284 1 3
1 8 DT Q2' 11 no 100.0 29.8 1.487 4.990 3.502 10 0 yes 1.367 1 3
1 9 DT Q2' 10 no 100.0 77.9 6.375 8.180 1.805 10 0 yes 1.049 1 2
1 10 DT Q2' 20 no 100.0 90.2 5.534 6.135 0.601 8 0 yes 0.551 0 1
2 1 DA Q2' 9 no 100.0 30.9 1.773 5.735 3.962 10 0 yes 1.236 1 5
2 2 DC Q2' 8 no 100.0 33.4 4.466 13.382 8.916 10 0 yes 2.352 2 3
2 3 DA Q2' 17 no 100.0 40.4 2.417 5.985 3.568 9 0 yes 0.864 0 4
2 4 DA Q2' 19 no 100.0 19.7 0.968 4.922 3.954 8 0 yes 1.672 1 2
2 5 DA Q2' 6 no 100.0 56.7 2.968 5.233 2.265 11 0 yes 1.108 1 2
2 6 DC Q2' 21 no 100.0 61.1 5.904 9.656 3.752 7 0 yes 1.427 2 3
2 7 DA Q2' 2 no 100.0 57.7 4.580 7.935 3.356 12 0 yes 0.849 0 6
2 8 DC Q2' 16 no 100.0 42.8 2.445 5.715 3.271 9 0 yes 1.387 1 3
2 9 DG Q2' 15 no 100.0 48.2 3.363 6.972 3.609 9 0 yes 1.423 1 4
2 10 DC Q2' 14 no 100.0 78.3 8.331 10.641 2.310 9 0 yes 1.074 1 3
2 11 DA Q2' 5 no 100.0 60.5 3.534 5.844 2.310 11 0 yes 0.859 0 3
2 12 DC Q2' 7 no 100.0 6.7 0.909 13.472 12.563 10 0 yes 2.801 3 6
stop_
save_
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