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 |
|
|
642069 |
6fgp   |
34232 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fgp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 33.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 64.029
_Stereo_assign_list.Total_e_high_states 80.958
_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 QB 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 3 TYR QD 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 TYR QE 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 SER QB 24 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.191 0 0
1 8 PRO QG 13 no 80.0 47.3 2.497 5.276 2.780 3 0 yes 1.948 12 14
1 11 ASP QB 5 no 80.0 1.0 0.159 15.570 15.411 4 0 yes 3.126 20 20
1 15 TYR QD 12 no 100.0 99.7 8.069 8.097 0.028 3 0 no 0.322 0 0
1 19 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 PRO QD 1 no 90.0 11.7 5.243 44.640 39.398 9 2 yes 5.943 20 20
1 21 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QG 22 no 0.0 0.0 0.000 0.355 0.355 2 0 no 0.639 0 5
1 26 LYS QB 11 no 70.0 8.5 0.061 0.720 0.658 3 0 yes 0.939 0 10
1 26 LYS QG 10 no 70.0 10.0 0.224 2.243 2.019 3 0 yes 1.905 7 11
1 27 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
2 5 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 SER QB 4 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 12 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 PHE QB 9 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.002 0 0
2 13 PHE QD 2 no 80.0 33.6 0.186 0.552 0.367 5 2 yes 0.694 0 10
2 13 PHE QE 3 no 80.0 12.1 0.269 2.224 1.955 4 0 yes 1.469 10 10
2 20 LEU QB 15 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.201 0 0
2 22 ARG QD 14 no 100.0 27.0 0.170 0.630 0.460 3 1 yes 0.664 0 5
2 22 ARG QG 8 no 70.0 8.3 0.051 0.618 0.567 4 1 yes 0.667 0 11
stop_
save_
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