NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
524762 |
2lgm   |
17814 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 88.5
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 30.8
_Stereo_assign_list.Model_count 26
_Stereo_assign_list.Total_e_low_states 23.674
_Stereo_assign_list.Total_e_high_states 67.055
_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 DC Q2' 15 yes 100.0 99.5 1.903 1.913 0.010 10 0 no 0.168 0 0
1 2 DG Q2' 7 yes 100.0 36.3 0.881 2.427 1.546 14 1 yes 1.266 26 47
1 3 DT Q2' 10 yes 100.0 85.1 2.822 3.315 0.493 12 1 yes 0.740 0 26
1 4 DA Q2' 3 yes 100.0 41.5 6.941 16.709 9.768 15 0 yes 2.096 52 104
1 5 DC Q2' 13 yes 100.0 45.6 0.311 0.683 0.371 11 0 no 0.494 0 0
1 6 DA Q2' 9 yes 100.0 96.8 1.118 1.155 0.037 13 1 no 0.228 0 0
1 7 DC Q2' 8 yes 100.0 96.0 0.853 0.888 0.035 13 1 no 0.228 0 0
1 7 DC Q5' 23 no 100.0 67.5 1.191 1.765 0.574 7 0 yes 0.800 0 26
1 8 DA Q2' 1 yes 100.0 70.2 3.670 5.228 1.558 17 1 yes 0.768 0 88
1 9 DT Q2' 4 yes 100.0 97.4 3.754 3.855 0.101 15 1 no 0.341 0 0
1 9 DT Q5' 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 DG Q2' 12 yes 100.0 97.8 0.804 0.822 0.018 11 0 no 0.214 0 0
1 11 DC Q2' 22 yes 100.0 96.0 0.561 0.585 0.024 8 0 no 0.289 0 0
2 1 DG Q2' 14 yes 100.0 95.5 2.363 2.475 0.112 11 1 no 0.343 0 0
2 2 DC Q2' 18 yes 100.0 96.4 1.442 1.495 0.053 9 1 no 0.225 0 0
2 3 DA Q2' 6 yes 100.0 32.1 2.097 6.536 4.439 14 0 yes 1.251 76 104
2 4 DT Q2' 21 yes 100.0 97.7 0.437 0.448 0.011 8 0 no 0.116 0 0
2 4 DT Q5' 25 no 100.0 100.0 0.351 0.351 0.000 2 0 no 0.000 0 0
2 5 DG Q2' 2 yes 100.0 66.4 0.319 0.480 0.161 16 0 no 0.327 0 0
2 6 DT Q2' 17 yes 100.0 72.8 1.038 1.426 0.388 9 0 yes 0.594 0 26
2 6 DT Q5' 16 yes 92.3 53.3 0.173 0.325 0.152 9 0 no 0.790 0 4
2 7 DG Q2' 5 yes 100.0 55.5 4.631 8.350 3.719 14 0 yes 1.694 26 55
2 8 DT Q2' 11 yes 100.0 98.8 4.931 4.992 0.061 11 0 no 0.235 0 0
2 9 DA Q2' 20 yes 100.0 100.0 0.206 0.206 0.000 8 0 no 0.000 0 0
2 10 DC Q2' 19 yes 100.0 86.6 0.273 0.315 0.042 8 0 no 0.174 0 0
2 11 DG Q2' 24 yes 100.0 100.0 0.310 0.310 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 1:49:47 AM GMT (wattos1)