NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
543419 |
2lfx   |
17786 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 14.3
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 75.702
_Stereo_assign_list.Total_e_high_states 151.697
_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 1 DG Q2' 15 no 100.0 59.3 2.873 4.844 1.971 9 0 yes 1.175 1 2
1 2 DT Q2' 21 no 100.0 32.6 1.592 4.882 3.290 7 0 yes 1.672 1 2
1 3 DG Q2' 8 yes 100.0 18.6 1.195 6.412 5.218 10 0 yes 1.167 2 6
1 4 DC Q2' 2 no 100.0 69.3 7.956 11.477 3.520 12 0 yes 1.380 1 5
1 6 DT Q2' 18 no 100.0 34.2 3.293 9.631 6.338 8 0 yes 1.542 3 6
1 7 DG Q2' 14 yes 100.0 21.6 1.043 4.839 3.796 9 0 yes 1.377 2 3
1 8 DT Q2' 20 no 100.0 51.2 3.952 7.721 3.770 7 0 yes 1.346 2 4
1 9 DT Q2' 19 no 100.0 82.0 2.964 3.614 0.650 7 0 yes 0.698 0 1
1 10 DT Q2' 13 no 100.0 42.6 3.017 7.088 4.071 9 0 yes 1.662 1 3
2 1 DA Q2' 12 no 100.0 31.2 2.638 8.468 5.830 9 0 yes 1.434 2 4
2 2 DC Q2' 11 no 100.0 71.3 6.930 9.726 2.796 9 0 yes 1.079 1 5
2 3 DA Q2' 10 yes 100.0 13.6 0.717 5.280 4.563 9 0 yes 1.630 1 4
2 4 DA Q2' 17 no 100.0 57.2 2.720 4.755 2.035 8 0 yes 0.831 0 4
2 5 DA Q2' 7 no 100.0 64.4 3.461 5.372 1.911 10 0 yes 0.651 0 4
2 6 DC Q2' 9 no 100.0 76.0 6.461 8.501 2.040 9 0 yes 1.056 1 2
2 7 DA Q2' 3 no 100.0 67.4 2.709 4.018 1.310 11 0 yes 0.891 0 1
2 8 DT Q2' 6 no 100.0 72.8 4.439 6.096 1.657 10 0 yes 0.909 0 2
2 9 DG Q2' 5 no 100.0 71.1 4.890 6.877 1.988 10 0 yes 0.667 0 4
2 10 DC Q2' 4 no 100.0 41.5 5.081 12.250 7.168 10 0 yes 2.209 2 4
2 11 DA Q2' 1 no 100.0 18.4 1.316 7.149 5.832 12 0 yes 1.769 2 3
2 12 DC Q2' 16 no 100.0 53.1 6.747 12.696 5.949 8 0 yes 1.707 2 4
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 8:18:00 PM GMT (wattos1)