NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439606 |
2k72   |
15900 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k72
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 0.029
_Stereo_assign_list.Total_e_high_states 19.463
_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 5 ASP QB 17 no 100.0 99.3 0.925 0.932 0.006 9 0 no 0.112 0 0
1 6 ARG QB 23 no 0.0 0.0 0.000 0.000 0.000 5 0 no 0.034 0 0
1 6 ARG QG 27 no 20.0 98.1 0.050 0.051 0.001 3 0 no 0.131 0 0
1 7 ILE QG 13 no 85.0 99.5 0.359 0.361 0.002 10 0 no 0.107 0 0
1 8 PHE QB 19 no 45.0 99.7 0.100 0.100 0.000 7 0 no 0.066 0 0
1 10 CYS QB 10 no 85.0 99.5 1.069 1.074 0.006 11 1 no 0.193 0 0
1 13 TRP QB 5 no 100.0 25.8 0.000 0.000 0.000 14 0 no 0.073 0 0
1 17 GLY QA 22 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.064 0 0
1 18 PHE QB 12 no 70.0 97.8 0.093 0.095 0.002 10 0 no 0.141 0 0
1 20 ASP QB 18 no 15.0 45.1 0.000 0.000 0.000 8 0 no 0.063 0 0
1 22 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 ARG QD 29 no 5.0 20.1 0.000 0.000 0.000 2 0 no 0.019 0 0
1 22 ARG QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QB 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 23 GLN QG 16 no 25.0 70.0 0.001 0.002 0.001 10 4 no 0.086 0 0
1 25 LEU QD 11 no 100.0 100.0 8.931 8.932 0.000 10 0 no 0.056 0 0
1 28 ARG QB 25 no 15.0 88.8 0.007 0.008 0.001 3 0 no 0.074 0 0
1 28 ARG QG 28 no 20.0 93.5 0.007 0.008 0.000 2 0 no 0.061 0 0
1 29 LEU QB 15 no 35.0 96.0 0.008 0.009 0.000 10 4 no 0.083 0 0
1 29 LEU QD 7 no 100.0 100.0 4.562 4.564 0.001 14 4 no 0.110 0 0
1 30 CYS QB 8 no 95.0 99.7 1.597 1.601 0.004 12 2 no 0.159 0 0
1 31 PRO QB 3 no 65.0 99.8 0.299 0.299 0.001 15 9 no 0.070 0 0
1 31 PRO QD 1 no 100.0 100.0 0.739 0.740 0.000 18 7 no 0.058 0 0
1 31 PRO QG 2 no 45.0 97.4 0.023 0.024 0.001 16 6 no 0.067 0 0
1 33 SER QB 14 no 55.0 100.0 0.305 0.305 0.000 10 1 no 0.041 0 0
1 34 CYS QB 4 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.061 0 0
1 35 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 PHE QB 6 no 100.0 100.0 0.000 0.000 0.000 14 4 no 0.030 0 0
1 37 CYS QB 21 no 65.0 99.8 0.356 0.357 0.001 5 0 no 0.095 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 3:27:43 PM GMT (wattos1)