Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575815 | 2me8 RC | 19520 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2me8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_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 0.753
_Stereo_assign_list.Total_e_high_states 9.105
_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 11 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 13 no 100.0 96.2 1.503 1.563 0.060 10 8 no 0.290 0 0
1 13 VAL QG 20 no 100.0 97.6 1.393 1.427 0.034 6 4 no 0.244 0 0
1 16 LEU QD 6 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.156 0 0
1 20 LEU QD 8 no 100.0 0.0 0.000 0.040 0.040 12 4 no 0.558 0 1
1 33 VAL QG 15 no 100.0 0.0 0.000 0.033 0.033 8 0 no 0.379 0 0
1 83 VAL QG 22 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.343 0 0
1 93 LEU QD 12 no 0.0 0.0 0.000 0.003 0.003 10 4 no 0.131 0 0
1 102 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LEU QD 7 no 85.0 71.6 0.245 0.342 0.097 12 4 no 0.389 0 0
1 115 LEU QD 5 no 65.0 73.3 0.239 0.326 0.087 14 8 no 0.389 0 0
1 129 VAL QG 11 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.236 0 0
1 130 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 138 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 VAL QG 3 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.131 0 0
1 153 LEU QD 1 no 100.0 91.5 0.776 0.848 0.072 20 4 no 0.375 0 0
1 155 VAL QG 21 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.421 0 0
1 158 VAL QG 19 no 55.0 63.2 0.034 0.054 0.020 6 4 no 0.283 0 0
1 164 VAL QG 10 no 100.0 87.0 0.517 0.594 0.078 10 4 no 0.501 0 1
1 165 LEU QD 2 no 100.0 93.6 1.100 1.176 0.076 16 8 no 0.375 0 0
1 166 VAL QG 4 no 55.0 66.7 0.040 0.060 0.020 14 8 no 0.283 0 0
1 177 LEU QD 16 no 40.0 91.2 0.315 0.345 0.030 8 4 no 0.290 0 0
1 181 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 195 VAL QG 9 no 95.0 98.2 0.644 0.656 0.012 10 0 no 0.282 0 0
1 197 LEU QD 14 no 100.0 97.1 1.546 1.591 0.045 9 0 no 0.416 0 0
stop_
save_