Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545380 | 2lgz RC | 16701 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 10
_Stereo_assign_list.Total_e_low_states 0.451
_Stereo_assign_list.Total_e_high_states 14.429
_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 33 SER QB 29 no 70.0 98.6 0.538 0.545 0.008 1 0 no 0.193 0 0
1 34 VAL QG 28 no 50.0 100.0 0.320 0.320 0.000 1 0 no 0.000 0 0
1 37 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 GLY QA 4 no 20.0 96.4 0.000 0.000 0.000 2 0 no 0.004 0 0
1 79 GLY QA 1 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 GLY QA 2 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 81 MET QB 22 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.066 0 0
1 83 ASP QB 21 no 100.0 98.1 1.617 1.649 0.032 1 0 no 0.554 0 1
1 98 ILE QG 20 no 100.0 89.3 0.382 0.428 0.046 1 0 no 0.396 0 0
1 108 PRO QB 19 no 60.0 74.4 0.144 0.194 0.050 1 0 no 0.375 0 0
1 111 LYS QB 18 no 100.0 96.3 1.194 1.240 0.046 1 0 no 0.515 0 1
1 113 TYR QB 3 no 100.0 96.5 2.156 2.234 0.078 2 0 no 0.459 0 0
1 115 ILE QG 17 no 20.0 100.0 0.184 0.184 0.000 1 0 no 0.000 0 0
1 121 VAL QG 16 no 100.0 100.0 0.887 0.887 0.000 1 0 no 0.000 0 0
1 126 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 137 ASP QB 14 no 100.0 99.8 2.206 2.210 0.004 1 0 no 0.138 0 0
1 149 SER QB 13 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 151 GLY QA 12 no 80.0 8.2 0.003 0.037 0.034 1 0 no 0.477 0 0
1 152 ILE QG 11 no 50.0 99.7 0.545 0.547 0.001 1 0 no 0.078 0 0
1 171 VAL QG 10 no 20.0 100.0 0.040 0.040 0.000 1 0 no 0.000 0 0
1 177 GLU QB 9 no 70.0 94.4 1.375 1.456 0.081 1 0 no 0.550 0 1
1 247 LEU QB 8 no 100.0 95.8 0.147 0.153 0.006 1 0 no 0.123 0 0
1 247 LEU QD 7 no 100.0 100.0 0.775 0.775 0.000 1 0 no 0.000 0 0
1 248 ARG QB 6 no 90.0 80.7 0.153 0.190 0.037 1 0 no 0.455 0 0
1 248 ARG QG 5 no 100.0 97.8 1.311 1.341 0.030 1 0 no 0.248 0 0
stop_
save_