Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
529348 | 2lk5 RC | 17979 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lk5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 6.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 29
_Stereo_assign_list.Total_e_low_states 1.202
_Stereo_assign_list.Total_e_high_states 239.284
_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 GLU QG 46 no 3.4 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLY QA 34 no 100.0 100.0 0.650 0.650 0.000 6 1 no 0.000 0 0
1 5 ASP QB 24 no 100.0 99.8 0.844 0.845 0.002 10 5 no 0.127 0 0
1 6 VAL QG 28 no 100.0 100.0 5.442 5.442 0.000 8 4 no 0.000 0 0
1 7 TYR QB 16 no 100.0 86.5 1.056 1.221 0.165 12 7 no 0.249 0 0
1 7 TYR QD 2 yes 100.0 100.0 48.603 48.619 0.016 19 8 no 0.228 0 0
1 7 TYR QE 20 yes 100.0 100.0 33.366 33.379 0.014 11 4 no 0.274 0 0
1 9 CYS QB 26 no 100.0 99.7 1.070 1.073 0.003 9 0 no 0.101 0 0
1 10 GLU QG 32 no 100.0 99.4 1.495 1.503 0.008 7 3 no 0.162 0 0
1 12 CYS QB 30 no 100.0 91.3 0.003 0.004 0.000 7 0 no 0.311 0 0
1 13 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 GLN QB 36 no 93.1 96.9 0.205 0.212 0.007 6 4 no 0.219 0 0
1 14 GLN QE 10 no 100.0 99.9 1.509 1.511 0.002 14 8 no 0.158 0 0
1 15 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 VAL QG 42 no 100.0 100.0 2.338 2.338 0.000 4 3 no 0.000 0 0
1 18 VAL QG 14 no 100.0 100.0 2.544 2.544 0.000 12 3 no 0.000 0 0
1 19 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 GLU QG 44 no 100.0 99.3 0.658 0.663 0.005 3 0 no 0.157 0 0
1 22 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 LEU QD 4 no 100.0 100.0 0.689 0.689 0.000 19 11 no 0.000 0 0
1 27 VAL QG 12 no 100.0 100.0 4.842 4.842 0.000 13 1 no 0.000 0 0
1 28 CYS QB 40 no 62.1 21.7 0.050 0.231 0.181 5 1 no 0.426 0 0
1 30 GLY QA 48 no 100.0 100.0 0.106 0.106 0.000 2 1 no 0.000 0 0
1 31 GLU QG 38 no 100.0 98.9 0.243 0.246 0.003 5 0 no 0.203 0 0
1 33 MET QB 19 no 100.0 96.1 4.974 5.178 0.204 11 4 no 0.440 0 0
1 34 VAL QG 8 no 100.0 100.0 1.872 1.872 0.000 14 7 no 0.000 0 0
1 35 LYS QD 54 no 89.7 100.0 0.858 0.858 0.000 1 0 no 0.060 0 0
1 36 GLN QE 6 no 100.0 98.9 0.307 0.311 0.003 16 7 no 0.094 0 0
1 36 GLN QG 22 no 100.0 68.7 0.094 0.137 0.043 10 4 no 0.284 0 0
2 3 GLU QG 45 no 34.5 98.8 0.014 0.014 0.000 2 0 no 0.056 0 0
2 4 GLY QA 33 no 100.0 100.0 0.781 0.781 0.000 6 1 no 0.000 0 0
2 5 ASP QB 23 no 100.0 99.6 0.769 0.772 0.003 10 5 no 0.204 0 0
2 6 VAL QG 27 no 100.0 100.0 5.668 5.668 0.000 8 4 no 0.000 0 0
2 7 TYR QB 15 no 100.0 91.2 1.587 1.740 0.153 12 7 no 0.217 0 0
2 7 TYR QD 1 yes 100.0 100.0 54.290 54.307 0.018 19 8 no 0.198 0 0
2 7 TYR QE 18 yes 100.0 100.0 36.261 36.277 0.016 11 4 no 0.262 0 0
2 9 CYS QB 25 no 100.0 99.1 0.466 0.470 0.004 9 0 no 0.122 0 0
2 10 GLU QG 31 no 100.0 99.9 1.142 1.143 0.001 7 3 no 0.080 0 0
2 12 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.057 0 0
2 13 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 14 GLN QB 35 no 100.0 98.8 0.238 0.241 0.003 6 4 no 0.093 0 0
2 14 GLN QE 9 no 100.0 99.9 1.686 1.687 0.001 14 8 no 0.117 0 0
2 15 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 16 VAL QG 41 no 100.0 100.0 1.775 1.775 0.000 4 3 no 0.000 0 0
2 18 VAL QG 13 no 100.0 100.0 2.631 2.631 0.000 12 3 no 0.000 0 0
2 19 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 20 GLU QG 43 no 93.1 99.0 0.568 0.574 0.006 3 0 no 0.184 0 0
2 22 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 26 LEU QD 3 no 89.7 100.0 0.817 0.817 0.000 19 11 no 0.000 0 0
2 27 VAL QG 11 no 100.0 100.0 4.291 4.291 0.000 13 1 no 0.000 0 0
2 28 CYS QB 39 no 100.0 100.0 0.045 0.045 0.000 5 1 no 0.326 0 0
2 30 GLY QA 47 no 100.0 100.0 0.544 0.544 0.000 2 1 no 0.000 0 0
2 31 GLU QG 37 no 100.0 99.0 0.318 0.321 0.003 5 0 no 0.184 0 0
2 33 MET QB 17 no 100.0 96.2 7.126 7.408 0.282 11 4 no 0.400 0 0
2 34 VAL QG 7 no 100.0 100.0 1.751 1.751 0.000 14 7 no 0.000 0 0
2 35 LYS QD 49 no 89.7 100.0 1.103 1.103 0.000 1 0 no 0.000 0 0
2 36 GLN QE 5 no 89.7 98.1 0.300 0.306 0.006 16 7 no 0.102 0 0
2 36 GLN QG 21 no 100.0 65.1 0.093 0.143 0.050 10 4 no 0.319 0 0
stop_
save_