NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
369151 |
1b9p   |
4481 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b9p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.921
_Stereo_assign_list.Total_e_high_states 9.132
_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 VAL QG 5 no 100.0 99.8 0.590 0.592 0.001 9 0 no 0.038 0 0
1 4 GLU QB 30 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 5 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LEU QD 20 no 100.0 100.0 0.167 0.167 0.000 4 0 no 0.000 0 0
1 6 ARG QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 ARG QG 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 PRO QB 13 no 100.0 100.0 0.011 0.011 0.000 7 3 no 0.105 0 0
1 8 PRO QD 4 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 9 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ILE QG 9 no 100.0 77.2 5.513 7.138 1.625 8 0 yes 1.275 1 1
1 11 SER QB 3 no 100.0 100.0 0.919 0.919 0.000 11 0 no 0.000 0 0
1 15 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 17 ILE QG 1 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 19 LYS QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 22 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 23 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QB 2 no 100.0 0.0 0.000 0.206 0.206 12 4 no 0.454 0 0
1 25 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 GLU QB 7 no 100.0 0.0 0.000 0.089 0.089 9 1 no 0.298 0 0
1 26 GLU QG 6 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 27 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 LYS QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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