Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587856 | 2ml7 RC | 19808 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ml7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_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 0.089
_Stereo_assign_list.Total_e_high_states 16.848
_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 1 CYS QB 13 no 100.0 93.9 0.038 0.040 0.002 15 6 no 0.073 0 0
1 2 LYS QB 8 no 100.0 100.0 0.005 0.005 0.000 17 0 no 0.113 0 0
1 2 LYS QG 12 no 100.0 99.5 0.149 0.150 0.001 15 3 no 0.040 0 0
1 3 SER QB 28 no 100.0 99.9 0.622 0.623 0.001 6 2 no 0.040 0 0
1 4 GLY QA 23 no 100.0 94.1 0.228 0.242 0.014 10 5 no 0.159 0 0
1 5 GLY QA 14 no 100.0 99.9 1.115 1.117 0.001 15 8 no 0.064 0 0
1 7 TRP QB 15 no 100.0 99.8 1.483 1.485 0.002 13 0 no 0.090 0 0
1 8 CYS QB 7 no 100.0 99.3 1.309 1.318 0.009 18 10 no 0.121 0 0
1 9 GLY QA 5 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.028 0 0
1 10 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 PRO QB 17 no 100.0 50.0 0.002 0.004 0.002 13 7 no 0.072 0 0
1 12 PRO QD 19 no 50.0 99.9 0.094 0.094 0.000 11 0 no 0.028 0 0
1 13 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 16 CYS QB 4 no 70.0 99.7 0.065 0.065 0.000 20 10 no 0.047 0 0
1 17 GLY QA 10 no 100.0 72.9 0.024 0.033 0.009 16 4 no 0.174 0 0
1 18 ASN QB 25 no 20.0 28.0 0.002 0.008 0.006 6 0 no 0.125 0 0
1 18 ASN QD 31 no 10.0 99.0 0.048 0.048 0.000 1 0 no 0.044 0 0
1 19 CYS QB 2 no 100.0 100.0 3.567 3.567 0.000 23 9 no 0.039 0 0
1 20 GLY QA 27 no 60.0 100.0 0.116 0.116 0.000 6 2 no 0.000 0 0
1 21 CYS QB 3 no 90.0 37.1 0.008 0.023 0.014 22 16 no 0.121 0 0
1 22 LEU QD 21 no 100.0 0.0 0.000 0.002 0.002 11 4 no 0.093 0 0
1 23 VAL QG 22 no 20.0 77.3 0.027 0.035 0.008 10 0 no 0.157 0 0
1 24 GLY QA 6 no 90.0 44.2 0.001 0.003 0.002 18 2 no 0.060 0 0
1 25 PHE QB 20 no 80.0 99.8 0.078 0.078 0.000 11 3 no 0.028 0 0
1 26 CYS QB 1 no 100.0 99.7 2.936 2.945 0.009 28 11 no 0.104 0 0
1 27 TYR QB 9 no 100.0 99.7 0.849 0.852 0.002 16 4 no 0.084 0 0
1 28 GLY QA 16 no 100.0 100.0 0.003 0.003 0.000 13 1 no 0.107 0 0
1 30 GLY QA 18 no 100.0 100.0 0.002 0.002 0.000 12 2 no 0.047 0 0
1 31 CYS QB 11 no 100.0 99.9 3.989 3.991 0.002 16 7 no 0.074 0 0
stop_
save_