Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620982 | 5tp5 RC | 30195 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5tp5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.026
_Stereo_assign_list.Total_e_high_states 100.037
_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 32 LEU QD 2 no 100.0 98.0 9.883 10.088 0.205 22 2 no 0.385 0 0
1 33 GLY QA 15 no 100.0 82.7 0.932 1.127 0.195 10 2 no 0.454 0 0
1 35 VAL QG 4 no 100.0 98.7 15.792 16.008 0.216 18 1 no 0.341 0 0
1 39 LEU QD 3 no 100.0 93.8 2.283 2.435 0.152 19 1 no 0.384 0 0
1 48 LEU QD 9 no 100.0 98.7 6.862 6.954 0.092 17 2 no 0.288 0 0
1 55 VAL QG 8 no 80.0 97.2 0.402 0.414 0.012 17 0 no 0.225 0 0
1 69 LEU QD 7 no 100.0 99.4 6.075 6.111 0.035 17 0 no 0.241 0 0
1 91 VAL QG 16 no 100.0 98.9 9.134 9.240 0.106 9 0 no 0.311 0 0
1 105 LEU QD 6 no 100.0 97.8 12.157 12.428 0.271 18 2 no 0.450 0 0
1 108 VAL QG 1 no 100.0 97.7 12.001 12.284 0.283 24 2 no 0.358 0 0
1 112 LEU QD 5 no 100.0 97.6 2.020 2.069 0.049 18 2 no 0.266 0 0
1 116 LEU QD 13 no 75.0 100.0 1.797 1.798 0.001 12 2 no 0.047 0 0
1 121 VAL QG 11 no 100.0 98.0 8.570 8.747 0.177 15 1 no 0.397 0 0
1 125 ILE QG 14 no 100.0 100.0 0.814 0.814 0.000 11 0 no 0.041 0 0
1 136 VAL QG 10 no 100.0 99.6 3.992 4.006 0.014 16 1 no 0.230 0 0
1 142 VAL QG 12 no 100.0 96.0 5.297 5.516 0.219 12 0 no 0.484 0 0
stop_
save_