Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570728 | 2mgv RC | 19605 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mgv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.0
_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 0.186
_Stereo_assign_list.Total_e_high_states 7.855
_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 4 VAL QG 8 no 90.0 90.4 0.000 0.000 0.000 6 0 no 0.016 0 0
1 7 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 9 GLY QA 32 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 11 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 ARG QB 16 no 100.0 67.7 0.025 0.037 0.012 4 0 no 0.107 0 0
1 16 ARG QD 30 no 90.0 100.0 0.014 0.014 0.000 2 0 no 0.001 0 0
1 16 ARG QG 29 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QB 28 no 80.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 19 LEU QD 2 no 100.0 100.0 0.699 0.699 0.000 8 0 no 0.004 0 0
1 21 ASP QB 1 no 100.0 97.5 0.784 0.804 0.020 8 0 no 0.110 0 0
1 23 GLY QA 27 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.115 0 0
1 24 PHE QB 9 no 100.0 97.8 0.051 0.052 0.001 6 1 no 0.048 0 0
1 25 GLN QB 15 no 100.0 31.9 0.007 0.023 0.016 4 0 no 0.122 0 0
1 26 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 28 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QB 25 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.000 0 0
1 31 ASN QB 11 no 100.0 96.9 0.192 0.198 0.006 5 0 no 0.088 0 0
1 33 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 ASN QB 7 no 100.0 96.2 0.875 0.909 0.034 6 0 no 0.140 0 0
1 35 SER QB 24 no 100.0 100.0 0.064 0.064 0.000 2 0 no 0.000 0 0
1 36 SER QB 23 no 50.0 34.8 0.004 0.013 0.008 2 0 no 0.099 0 0
1 39 TYR QB 14 no 100.0 83.9 0.085 0.101 0.016 4 0 no 0.129 0 0
1 40 GLY QA 33 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.023 0 0
1 42 VAL QG 17 no 100.0 100.0 0.847 0.847 0.000 3 0 no 0.000 0 0
1 43 VAL QG 6 no 100.0 100.0 2.080 2.080 0.000 6 0 no 0.000 0 0
1 46 SER QB 22 no 60.0 37.5 0.001 0.003 0.002 2 0 no 0.067 0 0
1 48 SER QB 21 no 100.0 61.3 0.030 0.048 0.019 2 0 no 0.105 0 0
1 49 GLY QA 20 yes 100.0 99.5 0.348 0.350 0.002 2 0 no 0.052 0 0
1 55 SER QB 19 no 100.0 100.0 0.374 0.374 0.000 2 0 no 0.000 0 0
1 57 VAL QG 4 no 100.0 99.9 0.135 0.135 0.000 8 1 no 0.021 0 0
1 62 SER QB 10 no 100.0 98.1 0.691 0.705 0.014 5 0 no 0.193 0 0
1 63 ASN QB 5 no 100.0 90.4 0.337 0.373 0.036 6 0 no 0.181 0 0
stop_
save_