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 |
|
|
636448 |
6d37   |
30453 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6d37
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 19
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 10.5
_Stereo_assign_list.Model_count 32
_Stereo_assign_list.Total_e_low_states 2.144
_Stereo_assign_list.Total_e_high_states 79.427
_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 3 TYR QD 7 no 100.0 99.5 33.378 33.561 0.183 11 6 no 0.575 0 9
1 3 TYR QE 12 no 100.0 97.5 11.404 11.692 0.288 7 5 yes 0.904 0 64
1 5 GLN QB 18 no 75.0 100.0 0.152 0.152 0.000 1 0 no 0.006 0 0
1 6 TRP QB 6 no 100.0 100.0 2.871 2.871 0.000 12 1 no 0.025 0 0
1 7 LEU QB 8 no 100.0 100.0 1.776 1.776 0.000 9 0 no 0.014 0 0
1 7 LEU QD 3 no 100.0 77.6 5.699 7.340 1.641 15 3 yes 0.579 0 79
1 9 ASP QB 9 no 100.0 99.9 1.153 1.154 0.001 8 2 no 0.039 0 0
1 11 GLY QA 1 no 100.0 100.0 3.843 3.844 0.000 19 4 no 0.022 0 0
1 12 PRO QB 10 no 100.0 99.9 0.905 0.906 0.001 7 1 no 0.027 0 0
1 12 PRO QD 2 no 100.0 100.0 5.243 5.244 0.001 17 5 no 0.036 0 0
1 12 PRO QG 15 no 100.0 100.0 0.414 0.414 0.000 3 0 no 0.020 0 0
1 14 SER QB 11 no 100.0 99.9 1.580 1.581 0.001 7 2 no 0.051 0 0
1 17 PRO QB 19 no 3.1 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 18 PRO QB 5 no 100.0 99.9 1.319 1.320 0.001 13 6 no 0.043 0 0
1 18 PRO QD 14 no 100.0 100.0 4.718 4.719 0.001 5 1 no 0.054 0 0
1 18 PRO QG 16 no 100.0 100.0 0.288 0.288 0.000 2 0 no 0.032 0 0
1 19 PRO QB 13 no 100.0 100.0 0.131 0.131 0.000 5 0 no 0.000 0 0
1 19 PRO QD 4 no 100.0 98.8 2.131 2.156 0.025 15 5 no 0.169 0 0
1 20 SER QB 17 no 84.4 100.0 0.277 0.277 0.000 1 0 no 0.001 0 0
stop_
save_
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