NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
557518 |
2lwo   |
18640 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 27.3
_Stereo_assign_list.Model_count 7
_Stereo_assign_list.Total_e_low_states 16.635
_Stereo_assign_list.Total_e_high_states 65.825
_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 DC Q2' 11 no 100.0 98.3 2.744 2.790 0.046 9 0 no 0.239 0 0
1 3 DG Q2' 9 no 100.0 99.8 1.814 1.818 0.004 10 0 no 0.077 0 0
1 3 DG Q5' 22 no 100.0 100.0 0.626 0.626 0.000 1 0 no 0.000 0 0
1 4 DT Q2' 20 no 100.0 100.0 0.935 0.935 0.000 4 0 no 0.000 0 0
1 5 DA Q2' 13 no 100.0 94.9 1.210 1.275 0.065 8 0 no 0.281 0 0
1 6 DC Q2' 18 no 100.0 100.0 1.187 1.187 0.000 6 0 no 0.000 0 0
1 8 DC Q2' 17 no 100.0 99.3 2.527 2.546 0.019 6 0 no 0.121 0 0
1 9 DA Q2' 2 no 100.0 20.9 0.947 4.533 3.587 14 0 yes 1.257 14 21
1 10 DT Q2' 4 no 100.0 67.7 10.968 16.197 5.229 12 0 yes 1.683 14 21
1 11 DG Q2' 3 no 100.0 99.9 2.273 2.275 0.002 12 0 no 0.056 0 0
1 12 DC Q2' 15 no 100.0 100.0 2.730 2.731 0.001 7 0 no 0.046 0 0
2 1 DG Q2' 8 no 100.0 100.0 1.724 1.725 0.001 10 0 no 0.057 0 0
2 2 DC Q2' 12 no 100.0 99.4 2.390 2.404 0.013 8 0 no 0.139 0 0
2 3 DA Q2' 1 no 100.0 59.0 2.983 5.054 2.071 16 0 yes 1.052 6 14
2 4 DT Q2' 10 no 100.0 47.7 1.055 2.209 1.154 9 0 yes 0.877 0 14
2 5 DG Q2' 19 no 100.0 100.0 1.121 1.121 0.000 4 0 no 0.016 0 0
2 6 DC Q2' 21 no 100.0 99.6 0.134 0.135 0.001 3 0 no 0.062 0 0
2 7 DG Q2' 7 no 100.0 49.7 4.016 8.076 4.060 11 0 yes 1.345 12 28
2 8 DT Q2' 14 no 100.0 76.6 1.188 1.550 0.363 7 0 yes 0.639 0 7
2 9 DA Q2' 6 no 100.0 99.9 3.499 3.502 0.003 11 0 no 0.060 0 0
2 10 DC Q2' 5 no 100.0 99.2 1.999 2.015 0.016 11 0 no 0.144 0 0
2 11 DG Q2' 16 no 100.0 100.0 1.119 1.119 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 10:50:27 PM GMT (wattos1)