Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484199 | 2glo RC | 7097 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2glo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 20
_Stereo_assign_list.Total_e_low_states 2.955
_Stereo_assign_list.Total_e_high_states 39.503
_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
3 4 ARG QB 25 no 100.0 97.6 1.920 1.967 0.047 13 0 no 0.240 0 0
3 6 PHE QB 24 no 95.0 50.6 0.030 0.060 0.030 13 0 no 0.278 0 0
3 9 HIS QB 32 no 100.0 89.9 1.196 1.331 0.135 8 0 no 0.332 0 0
3 10 PHE QB 19 no 100.0 97.4 2.651 2.723 0.071 15 0 no 0.220 0 0
3 11 LYS QB 16 no 100.0 90.2 1.623 1.799 0.176 16 2 no 0.294 0 0
3 12 LEU QB 11 no 100.0 79.7 0.325 0.407 0.083 19 5 no 0.267 0 0
3 12 LEU QD 3 no 100.0 95.2 3.909 4.108 0.199 28 9 no 0.294 0 0
3 14 VAL QG 2 no 100.0 58.7 0.436 0.742 0.306 37 8 no 0.375 0 0
3 15 LEU QB 13 no 100.0 40.5 0.065 0.159 0.095 17 4 no 0.324 0 0
3 15 LEU QD 1 no 100.0 97.1 9.101 9.373 0.272 42 16 no 0.329 0 0
3 17 SER QB 26 no 100.0 98.4 1.811 1.841 0.030 13 2 no 0.198 0 0
3 18 TYR QB 7 no 100.0 88.2 1.198 1.360 0.161 22 6 no 0.310 0 0
3 21 ASP QB 15 no 100.0 35.5 0.121 0.342 0.221 16 2 no 0.311 0 0
3 25 LYS QB 8 no 100.0 37.6 0.063 0.167 0.104 21 0 no 0.271 0 0
3 27 ASN QB 29 no 100.0 89.2 1.197 1.342 0.145 12 0 no 0.304 0 0
3 28 GLN QB 23 no 100.0 97.6 1.085 1.111 0.026 13 0 no 0.359 0 0
3 29 ARG QB 31 no 100.0 64.4 0.061 0.094 0.034 9 0 no 0.193 0 0
3 33 ARG QB 22 no 100.0 99.5 2.764 2.776 0.013 14 0 no 0.129 0 0
3 34 LYS QB 12 no 85.0 16.0 0.000 0.001 0.001 17 0 no 0.067 0 0
3 35 TYR QB 5 no 100.0 75.9 0.240 0.316 0.076 23 4 no 0.219 0 0
3 36 ASN QB 30 no 100.0 25.7 0.004 0.015 0.011 10 0 no 0.157 0 0
3 41 GLN QB 21 no 85.0 1.8 0.000 0.027 0.027 14 0 no 0.200 0 0
3 43 GLN QB 28 no 100.0 87.0 0.168 0.193 0.025 12 0 no 0.322 0 0
3 44 LYS QB 20 no 100.0 94.8 1.958 2.066 0.108 14 0 no 0.287 0 0
3 45 TRP QB 10 no 100.0 81.1 0.312 0.385 0.073 20 9 no 0.241 0 0
3 46 LEU QB 17 no 100.0 64.7 0.183 0.283 0.100 16 4 no 0.328 0 0
3 46 LEU QD 6 no 100.0 99.9 0.035 0.035 0.000 23 8 no 0.233 0 0
3 48 CYS QB 14 no 100.0 97.7 1.408 1.441 0.033 16 2 no 0.157 0 0
3 49 GLU QB 18 no 40.0 0.5 0.001 0.304 0.303 16 6 no 0.482 0 0
3 52 LEU QB 9 no 100.0 97.5 1.986 2.037 0.051 21 8 no 0.267 0 0
3 52 LEU QD 4 no 100.0 100.0 0.081 0.081 0.000 27 11 no 0.252 0 0
3 56 VAL QG 27 no 90.0 100.0 0.616 0.616 0.000 12 0 no 0.000 0 0
3 58 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
3 59 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_