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 |
|
|
545112 |
2lvt   |
18586 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 16.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 12.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.005
_Stereo_assign_list.Total_e_high_states 26.227
_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 2 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 2 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 2 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 4 GLN QB 20 yes 80.0 58.3 0.613 1.051 0.439 8 2 no 0.581 0 1
1 5 CYS QB 1 no 100.0 93.2 2.174 2.333 0.159 28 5 no 0.534 0 8
1 6 VAL QG 24 no 95.0 98.6 0.000 0.000 0.000 4 0 no 0.076 0 0
1 8 CYS QB 8 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.100 0 0
1 9 GLY QA 11 yes 100.0 55.2 1.302 2.358 1.056 11 2 yes 1.558 3 7
1 10 LYS QB 14 no 95.0 40.5 0.015 0.038 0.023 11 5 no 0.296 0 0
1 10 LYS QD 18 no 90.0 65.9 0.042 0.064 0.022 9 4 no 0.545 0 1
1 10 LYS QE 6 no 80.0 1.1 0.000 0.040 0.039 15 13 no 0.296 0 0
1 10 LYS QG 15 no 0.0 0.0 0.000 0.003 0.003 11 6 no 0.101 0 0
1 12 PHE QB 16 yes 100.0 100.0 0.391 0.391 0.000 10 2 no 0.000 0 0
1 16 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 2 yes 100.0 80.4 2.023 2.517 0.494 25 4 no 0.416 0 0
1 18 LEU QD 5 no 55.0 36.9 0.190 0.514 0.324 15 7 no 0.837 0 15
1 19 ILE QG 7 no 85.0 63.6 0.026 0.040 0.015 14 0 no 0.308 0 0
1 21 HIS QB 3 no 100.0 100.0 3.529 3.529 0.000 21 2 no 0.029 0 0
1 22 VAL QG 4 no 100.0 99.9 9.550 9.556 0.006 18 2 no 0.134 0 0
1 24 GLN QB 12 no 95.0 82.0 0.094 0.114 0.021 11 3 no 0.360 0 0
1 24 GLN QG 9 no 85.0 42.3 0.047 0.110 0.064 12 3 no 0.374 0 0
1 25 HIS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 GLY QA 17 no 95.0 0.0 0.000 1.349 1.349 9 4 no 0.049 0 0
1 28 GLU QB 13 no 70.0 55.2 0.848 1.537 0.689 11 4 yes 1.353 6 12
1 28 GLU QG 10 no 55.0 55.8 0.378 0.677 0.300 12 4 yes 1.342 5 14
stop_
save_
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