Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448376 | 2nx6 RC | 15103 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nx6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_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 0.426
_Stereo_assign_list.Total_e_high_states 15.002
_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 SER QB 22 no 90.0 99.1 0.149 0.151 0.001 2 0 no 0.066 0 0
1 4 SER QB 7 no 100.0 72.7 0.112 0.154 0.042 6 0 no 0.164 0 0
1 5 CYS QB 6 no 100.0 99.7 2.003 2.009 0.006 6 0 no 0.066 0 0
1 6 PRO QD 11 no 100.0 37.5 0.024 0.065 0.041 4 0 no 0.192 0 0
1 7 GLN QB 5 no 100.0 92.6 0.580 0.626 0.046 6 0 no 0.171 0 0
1 7 GLN QE 25 no 80.0 100.0 1.734 1.734 0.000 1 1 no 0.011 0 0
1 7 GLN QG 21 no 60.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 8 PHE QB 2 no 100.0 98.4 0.395 0.402 0.007 11 4 no 0.071 0 0
1 9 PRO QB 20 no 100.0 99.7 0.107 0.107 0.000 2 0 no 0.023 0 0
1 9 PRO QD 19 no 100.0 42.7 0.010 0.024 0.013 2 0 no 0.160 0 0
1 11 CYS QB 3 no 100.0 99.0 3.258 3.290 0.032 10 3 no 0.170 0 0
1 12 SER QB 8 no 100.0 83.2 0.164 0.197 0.033 5 0 no 0.147 0 0
1 13 PRO QD 18 no 100.0 96.0 0.022 0.023 0.001 2 0 no 0.155 0 0
1 15 CYS QB 24 no 100.0 100.0 0.175 0.175 0.000 1 0 no 0.007 0 0
1 18 GLN QB 15 no 100.0 93.9 0.789 0.841 0.051 3 0 no 0.334 0 0
1 18 GLN QG 17 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.110 0 0
1 19 CYS QB 12 no 100.0 61.7 0.010 0.017 0.006 4 1 no 0.142 0 0
1 20 SER QB 23 no 50.0 76.6 0.005 0.006 0.001 1 0 no 0.065 0 0
1 21 GLN QB 14 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.009 0 0
1 21 GLN QG 10 no 100.0 70.3 0.191 0.272 0.081 4 0 no 0.246 0 0
1 22 GLN QB 9 no 100.0 96.1 0.234 0.243 0.009 4 0 no 0.101 0 0
1 23 CYS QB 4 no 100.0 100.0 2.989 2.990 0.000 9 0 no 0.040 0 0
1 24 CYS QB 1 no 100.0 97.5 1.337 1.372 0.035 12 3 no 0.170 0 0
1 25 GLN QB 13 no 100.0 91.5 0.173 0.189 0.016 3 0 no 0.133 0 0
1 26 GLN QB 16 no 80.0 98.0 0.100 0.102 0.002 2 0 no 0.105 0 0
stop_
save_