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 |
|
|
545480 |
2lg3   |
17791 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lg3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 23.8
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 76.2
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 40.277
_Stereo_assign_list.Total_e_high_states 76.954
_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' 1 no 100.0 19.6 1.210 6.168 4.959 9 0 yes 1.401 2 4
1 2 DC Q2' 16 yes 100.0 26.1 0.522 1.997 1.475 4 0 yes 0.913 0 2
1 3 DT Q2' 15 yes 100.0 17.8 0.415 2.333 1.918 4 0 yes 1.168 1 1
1 5 DG Q2' 8 no 100.0 35.2 0.735 2.087 1.352 5 0 yes 1.112 1 1
1 6 DC Q2' 3 no 100.0 52.0 4.362 8.387 4.025 7 0 yes 1.474 1 4
1 7 DG Q2' 6 no 100.0 99.8 2.894 2.899 0.004 6 0 no 0.047 0 0
1 8 DA Q2' 18 no 100.0 89.7 2.884 3.215 0.331 3 0 yes 0.573 0 1
1 9 DG Q2' 7 no 100.0 26.3 0.845 3.208 2.363 5 0 yes 1.063 1 4
1 10 DT Q2' 14 no 100.0 54.5 2.337 4.285 1.948 4 0 yes 1.224 1 2
1 11 DC Q2' 13 no 100.0 52.6 2.268 4.315 2.047 4 0 yes 1.220 1 2
2 1 DG Q2' 20 no 100.0 97.6 0.771 0.790 0.019 2 0 no 0.138 0 0
2 2 DG Q2' 12 no 100.0 31.9 2.008 6.292 4.284 4 0 yes 1.405 2 4
2 3 DA Q2' 5 no 100.0 0.0 0.002 4.279 4.278 6 0 yes 1.263 3 3
2 4 DC Q2' 19 no 100.0 60.3 1.818 3.017 1.199 2 0 yes 1.058 1 1
2 5 DT Q2' 2 yes 100.0 61.0 2.171 3.556 1.385 7 0 yes 0.876 0 2
2 6 DT Q2' 4 yes 100.0 20.4 0.758 3.717 2.960 6 0 yes 1.161 1 3
2 7 DG Q2' 17 yes 100.0 100.0 0.219 0.219 0.000 3 0 no 0.000 0 0
2 8 DC Q2' 11 no 100.0 73.0 6.338 8.676 2.338 4 0 yes 1.479 1 1
2 9 DT Q2' 10 no 100.0 36.7 1.859 5.066 3.207 4 0 yes 1.653 1 2
2 11 DG Q2' 21 no 100.0 97.5 0.645 0.661 0.016 1 0 no 0.128 0 0
2 12 DC Q2' 9 no 100.0 90.6 1.620 1.788 0.168 4 0 no 0.378 0 0
stop_
save_
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