Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545095 | 2lvr RC | 18586 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 9.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 9.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.025
_Stereo_assign_list.Total_e_high_states 23.831
_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 PRO QB 9 no 20.0 97.5 0.002 0.002 0.000 16 6 no 0.028 0 0
1 3 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 3 PRO QG 20 yes 80.0 74.7 0.219 0.293 0.074 9 4 no 0.638 0 4
1 4 TYR QB 6 no 100.0 82.6 2.970 3.594 0.624 18 2 no 0.216 0 0
1 5 VAL QG 19 no 100.0 100.0 6.636 6.638 0.001 9 4 no 0.068 0 0
1 6 CYS QB 1 no 100.0 98.5 1.045 1.060 0.015 25 4 no 0.148 0 0
1 8 HIS QB 7 no 100.0 99.9 1.619 1.620 0.001 18 3 no 0.107 0 0
1 9 CYS QB 10 no 100.0 2.2 0.002 0.110 0.108 14 1 no 0.326 0 0
1 10 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 10 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QB 8 no 85.0 86.6 0.182 0.211 0.028 16 6 no 0.260 0 0
1 11 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 GLN QB 14 no 75.0 36.0 0.008 0.024 0.015 11 3 no 0.188 0 0
1 12 GLN QE 15 no 100.0 3.5 0.001 0.015 0.014 10 8 no 0.271 0 0
1 12 GLN QG 3 no 80.0 85.4 0.107 0.125 0.018 19 11 no 0.271 0 0
1 13 PHE QB 11 no 70.0 93.9 0.100 0.106 0.006 13 0 no 0.206 0 0
1 15 ASP QB 5 no 100.0 95.1 1.325 1.393 0.068 18 2 no 0.300 0 0
1 16 PRO QD 27 no 60.0 24.2 0.029 0.120 0.091 5 2 no 0.666 0 3
1 19 LEU QB 13 yes 100.0 100.0 0.593 0.593 0.000 11 2 no 0.039 0 0
1 19 LEU QD 18 no 70.0 15.1 0.145 0.956 0.811 9 2 no 0.894 0 7
1 20 GLN QB 26 no 55.0 33.7 0.456 1.353 0.896 5 0 yes 1.292 11 18
1 20 GLN QG 17 no 50.0 34.1 0.158 0.464 0.306 9 0 yes 0.882 0 11
1 21 ARG QB 25 no 100.0 86.1 0.100 0.116 0.016 6 0 no 0.275 0 0
1 21 ARG QD 24 no 30.0 16.2 0.013 0.080 0.067 6 0 no 0.621 0 2
1 22 HIS QB 2 no 100.0 48.7 0.718 1.473 0.755 20 2 yes 1.369 6 12
1 23 VAL QG 30 yes 100.0 99.9 3.310 3.312 0.002 3 0 no 0.073 0 0
1 24 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 ARG QG 21 no 100.0 0.0 0.000 0.016 0.016 8 2 no 0.264 0 0
1 26 HIS QB 4 no 55.0 84.6 0.008 0.009 0.001 18 2 no 0.107 0 0
1 28 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 12 no 40.0 51.1 0.034 0.066 0.032 11 0 no 0.581 0 2
1 29 GLU QG 16 no 45.0 31.6 0.026 0.083 0.057 9 0 no 0.547 0 1
stop_
save_