Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
524158 | 2ldi RC | 17668 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ldi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 12.5
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 81.3
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 27.348
_Stereo_assign_list.Total_e_high_states 72.986
_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 2 LEU QD 7 no 73.3 43.3 1.913 4.415 2.501 15 1 yes 2.509 21 44
1 9 VAL QG 10 no 60.0 64.0 3.799 5.937 2.138 12 1 yes 3.344 41 87
1 11 GLY QA 16 no 43.3 21.6 0.033 0.153 0.120 1 0 no 0.862 0 3
1 25 LEU QD 8 no 83.3 55.8 6.244 11.197 4.953 14 3 yes 4.158 25 41
1 28 LEU QD 4 no 83.3 81.1 1.053 1.298 0.245 16 1 yes 1.245 1 5
1 30 GLY QA 14 no 86.7 26.1 0.010 0.037 0.027 6 5 no 0.641 0 2
1 31 VAL QG 2 no 70.0 21.7 1.208 5.570 4.362 17 2 yes 3.729 39 77
1 36 VAL QG 6 no 60.0 61.5 1.879 3.057 1.178 16 2 yes 2.651 8 24
1 38 VAL QG 9 yes 93.3 45.4 3.485 7.675 4.190 13 4 yes 3.393 44 78
1 41 GLY QA 13 no 100.0 51.0 2.923 5.726 2.803 6 3 yes 1.154 1 31
1 43 LEU QD 3 no 100.0 96.0 3.740 3.897 0.157 17 5 yes 1.027 1 2
1 45 VAL QG 1 yes 100.0 94.1 12.354 13.132 0.778 22 4 yes 1.052 1 39
1 52 VAL QG 5 no 100.0 74.7 5.436 7.272 1.837 16 2 yes 1.828 23 59
1 64 LEU QD 11 no 53.3 35.1 0.746 2.123 1.377 10 0 yes 2.444 22 31
1 65 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 LEU QD 12 no 70.0 54.4 0.815 1.498 0.683 9 1 yes 1.868 5 12
stop_
save_