Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507670 | 2en2 RC | 10231 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2en2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.012
_Stereo_assign_list.Total_e_high_states 286.280
_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 9 GLU QG 30 no 100.0 100.0 1.466 1.466 0.000 10 4 no 0.063 0 0
1 10 LYS QB 21 no 100.0 100.0 6.410 6.410 0.000 18 3 no 0.000 0 0
1 10 LYS QG 16 no 100.0 100.0 1.428 1.428 0.000 20 5 no 0.032 0 0
1 11 PRO QB 32 no 100.0 100.0 1.253 1.253 0.000 7 0 no 0.011 0 0
1 11 PRO QG 25 no 100.0 100.0 2.055 2.055 0.000 13 3 no 0.000 0 0
1 12 TYR QB 10 no 100.0 100.0 7.490 7.490 0.000 29 13 no 0.023 0 0
1 13 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 13 LYS QD 26 no 100.0 100.0 1.399 1.399 0.000 12 4 no 0.019 0 0
1 13 LYS QG 13 no 100.0 100.0 2.792 2.792 0.001 25 9 no 0.038 0 0
1 14 CYS QB 6 no 100.0 100.0 12.055 12.055 0.000 36 9 no 0.024 0 0
1 15 GLU QB 29 no 100.0 100.0 1.163 1.163 0.000 10 1 no 0.006 0 0
1 15 GLU QG 31 no 100.0 100.0 0.333 0.333 0.000 9 1 no 0.000 0 0
1 17 CYS QB 23 no 100.0 100.0 4.423 4.424 0.000 14 0 no 0.025 0 0
1 18 GLY QA 15 no 100.0 100.0 7.474 7.475 0.001 21 9 no 0.038 0 0
1 20 ARG QB 18 no 100.0 100.0 6.572 6.573 0.001 19 4 no 0.038 0 0
1 20 ARG QG 12 no 100.0 100.0 6.917 6.917 0.000 26 8 no 0.023 0 0
1 21 PHE QB 3 no 100.0 100.0 14.950 14.952 0.001 44 20 no 0.049 0 0
1 22 VAL QG 7 no 100.0 100.0 13.158 13.158 0.000 31 14 no 0.049 0 0
1 23 GLN QB 9 no 100.0 100.0 6.451 6.451 0.000 30 11 no 0.002 0 0
1 23 GLN QE 33 no 100.0 100.0 0.687 0.687 0.000 4 3 no 0.005 0 0
1 23 GLN QG 22 no 100.0 100.0 2.499 2.499 0.000 16 4 no 0.015 0 0
1 24 VAL QG 4 no 100.0 100.0 21.999 22.000 0.001 42 18 no 0.028 0 0
1 26 HIS QB 11 no 100.0 100.0 8.585 8.585 0.000 28 11 no 0.016 0 0
1 27 LEU QB 5 no 100.0 100.0 11.425 11.425 0.000 40 22 no 0.018 0 0
1 27 LEU QD 2 no 100.0 100.0 59.233 59.233 0.000 57 20 no 0.011 0 0
1 28 ARG QB 19 no 100.0 100.0 6.570 6.570 0.000 19 10 no 0.019 0 0
1 28 ARG QD 24 no 100.0 100.0 0.352 0.352 0.000 14 7 no 0.025 0 0
1 28 ARG QG 20 no 100.0 100.0 5.326 5.326 0.000 18 3 no 0.006 0 0
1 30 HIS QB 8 no 100.0 100.0 8.058 8.062 0.004 30 5 no 0.066 0 0
1 31 VAL QG 1 no 100.0 100.0 42.125 42.126 0.001 57 17 no 0.041 0 0
1 32 LEU QB 17 no 100.0 100.0 6.844 6.844 0.000 20 6 no 0.000 0 0
1 32 LEU QD 14 no 100.0 100.0 12.955 12.955 0.000 22 6 no 0.002 0 0
1 33 ILE QG 28 no 100.0 100.0 1.821 1.821 0.000 11 0 no 0.000 0 0
1 38 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
stop_
save_