Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451298 | 2roo RC | 11044 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2roo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.422
_Stereo_assign_list.Total_e_high_states 7.493
_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 15 no 5.0 93.6 0.123 0.131 0.008 9 0 no 0.170 0 0
1 2 GLY QA 14 no 55.0 85.2 0.073 0.085 0.013 9 0 no 0.289 0 0
1 3 SER QB 10 no 100.0 0.0 0.000 0.214 0.214 10 0 yes 1.360 1 4
1 4 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.014 0 0
1 4 LYS QG 38 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.010 0 0
1 5 ARG QB 13 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.033 0 0
1 5 ARG QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 8 CYS QB 25 no 35.0 100.0 0.032 0.032 0.000 7 0 no 0.007 0 0
1 9 LYS QB 34 no 85.0 99.4 0.239 0.241 0.001 6 0 no 0.125 0 0
1 10 GLU QB 22 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.270 0 0
1 11 LYS QB 37 no 95.0 99.8 0.436 0.437 0.001 5 0 no 0.110 0 0
1 12 LYS QB 33 no 70.0 80.6 0.056 0.070 0.014 6 0 no 0.271 0 0
1 13 ASP QB 5 no 70.0 92.6 0.212 0.229 0.017 11 0 no 0.207 0 0
1 14 CYS QB 11 no 40.0 53.1 0.042 0.079 0.037 10 3 no 0.256 0 0
1 15 CYS QB 9 yes 100.0 97.7 0.735 0.752 0.017 10 0 no 0.392 0 0
1 16 CYS QB 28 no 80.0 90.7 0.139 0.153 0.014 7 1 no 0.260 0 0
1 17 GLY QA 36 no 0.0 0.0 0.000 0.004 0.004 5 0 no 0.162 0 0
1 18 TYR QB 2 no 100.0 99.4 0.321 0.323 0.002 13 3 no 0.091 0 0
1 19 ASN QB 6 no 20.0 98.4 0.070 0.071 0.001 11 3 no 0.109 0 0
1 19 ASN QD 17 no 45.0 99.5 0.243 0.244 0.001 9 3 no 0.083 0 0
1 20 CYS QB 12 no 100.0 18.4 0.003 0.015 0.012 9 0 no 0.212 0 0
1 22 TYR QB 4 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.018 0 0
1 24 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0
1 25 TYR QB 20 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 26 ASN QB 23 no 15.0 99.8 0.166 0.166 0.000 8 4 no 0.079 0 0
1 26 ASN QD 29 no 20.0 87.0 0.019 0.022 0.003 7 5 no 0.170 0 0
1 27 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.077 0 0
1 28 GLN QB 16 no 55.0 99.7 0.467 0.468 0.001 9 1 no 0.112 0 0
1 29 SER QB 8 no 100.0 97.8 0.299 0.306 0.007 10 0 no 0.168 0 0
1 30 SER QB 19 no 50.0 100.0 0.086 0.086 0.000 8 0 no 0.000 0 0
1 31 CYS QB 1 no 100.0 99.9 1.246 1.247 0.001 14 2 no 0.094 0 0
1 32 GLU QG 7 no 90.0 97.5 0.863 0.885 0.022 10 0 no 0.264 0 0
1 33 ARG QB 3 no 55.0 100.0 0.044 0.044 0.000 13 4 no 0.000 0 0
1 33 ARG QD 18 no 100.0 0.0 0.000 0.002 0.002 9 4 no 0.101 0 0
1 35 TRP QB 32 no 50.0 97.9 0.150 0.153 0.003 6 0 no 0.153 0 0
1 36 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 37 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 38 LEU QD 41 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.138 0 0
1 39 PHE QB 30 no 70.0 98.4 0.132 0.134 0.002 6 0 no 0.133 0 0
1 41 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLU QB 39 no 55.0 99.0 0.172 0.174 0.002 4 0 no 0.189 0 0
1 43 CYS QB 27 no 100.0 98.7 0.704 0.714 0.009 7 1 no 0.273 0 0
stop_
save_