Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
412694 | 2bl6 RC | 7352 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2bl6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 28.9
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 42.557
_Stereo_assign_list.Total_e_high_states 208.550
_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 CYS QB 3 no 100.0 55.6 8.783 15.798 7.015 17 3 no 0.000 0 0
1 4 TYR QB 17 no 100.0 96.1 3.018 3.141 0.122 12 1 no 0.079 0 0
1 4 TYR QD 21 yes 100.0 100.0 39.677 39.677 0.001 11 6 no 0.098 0 0
1 4 TYR QE 37 yes 100.0 99.7 20.883 20.955 0.072 5 3 no 0.623 0 1
1 5 ASN QB 18 no 100.0 24.9 0.485 1.948 1.464 11 3 no 0.000 0 0
1 6 CYS QB 27 no 100.0 100.0 3.521 3.521 0.000 9 1 no 0.051 0 0
1 7 GLY QA 33 yes 100.0 97.4 0.300 0.308 0.008 6 0 no 0.207 0 0
1 8 LYS QB 13 no 86.7 89.2 3.359 3.768 0.409 14 3 no 0.970 0 20
1 8 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 9 PRO QB 20 yes 100.0 87.8 2.244 2.556 0.312 11 4 no 0.518 0 10
1 9 PRO QD 16 no 70.0 100.0 0.090 0.090 0.000 14 4 no 0.000 0 0
1 10 GLY QA 35 yes 100.0 81.8 2.195 2.683 0.489 6 2 no 0.103 0 0
1 11 HIS QB 15 no 100.0 96.1 7.951 8.270 0.319 14 4 no 0.896 0 12
1 12 LEU QB 6 no 100.0 100.0 4.580 4.581 0.001 16 4 no 0.087 0 0
1 14 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 1 no 100.0 99.8 2.001 2.004 0.004 24 10 no 0.300 0 0
1 15 GLN QE 25 yes 100.0 18.1 0.539 2.984 2.445 10 6 yes 0.845 0 30
1 16 CYS QB 12 no 100.0 58.5 12.148 20.761 8.613 14 2 no 0.000 0 0
1 19 PRO QB 9 yes 100.0 100.0 3.696 3.696 0.000 15 7 no 0.000 0 0
1 19 PRO QD 8 no 100.0 34.1 0.289 0.847 0.558 15 4 no 0.000 0 0
1 21 VAL QG 11 no 100.0 100.0 2.146 2.146 0.000 14 1 no 0.000 0 0
1 22 CYS QB 10 no 100.0 98.8 2.148 2.173 0.025 14 0 no 0.184 0 0
1 23 PHE QB 19 no 100.0 7.0 1.539 22.034 20.495 11 4 no 0.623 0 1
1 23 PHE QD 36 yes 100.0 99.9 14.565 14.576 0.011 5 3 no 0.203 0 0
1 24 LYS QB 4 no 100.0 100.0 1.363 1.363 0.000 16 1 no 0.203 0 0
1 25 CYS QB 32 no 100.0 98.0 2.113 2.157 0.044 6 0 no 0.372 0 0
1 26 LYS QB 5 no 100.0 100.0 4.948 4.950 0.002 16 2 no 0.145 0 0
1 26 LYS QG 31 no 100.0 100.0 1.047 1.047 0.000 8 3 no 0.059 0 0
1 27 GLN QB 2 no 100.0 99.1 6.425 6.485 0.061 18 5 no 0.250 0 0
1 27 GLN QE 23 yes 100.0 96.9 1.895 1.956 0.061 10 5 no 0.250 0 0
1 28 PRO QB 26 yes 100.0 99.9 1.276 1.276 0.001 9 0 no 0.027 0 0
1 29 GLY QA 29 yes 100.0 100.0 0.829 0.829 0.000 8 0 no 0.000 0 0
1 30 HIS QB 34 no 100.0 100.0 1.032 1.032 0.000 6 1 no 0.000 0 0
1 31 PHE QB 22 no 100.0 99.0 1.059 1.070 0.011 10 0 no 0.227 0 0
1 32 SER QB 28 no 100.0 100.0 0.979 0.979 0.000 8 0 no 0.000 0 0
1 34 GLN QB 14 no 100.0 99.3 2.050 2.065 0.014 14 4 no 0.265 0 0
1 34 GLN QE 24 no 100.0 100.0 3.139 3.139 0.000 10 6 no 0.000 0 0
1 35 CYS QB 7 no 100.0 99.9 1.682 1.683 0.001 15 2 no 0.066 0 0
stop_
save_