Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513830 | 2lb2 RC | 17544 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lb2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 0.011
_Stereo_assign_list.Total_e_high_states 12.561
_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 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 LEU QB 23 no 40.0 99.0 0.004 0.004 0.000 5 2 no 0.020 0 0
1 2 LEU QD 6 no 88.0 100.0 0.119 0.119 0.000 10 6 no 0.022 0 0
1 3 PRO QB 5 no 4.0 100.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 3 PRO QD 2 no 100.0 89.5 0.028 0.031 0.003 21 8 no 0.065 0 0
1 3 PRO QG 4 no 100.0 100.0 0.561 0.561 0.000 10 2 no 0.025 0 0
1 4 SER QB 34 no 100.0 100.0 0.514 0.514 0.000 3 0 no 0.017 0 0
1 5 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 TRP QB 11 no 100.0 99.9 0.232 0.232 0.000 8 0 no 0.023 0 0
1 7 GLU QB 7 no 100.0 100.0 0.000 0.000 0.000 10 8 no 0.009 0 0
1 7 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 GLU QB 27 no 40.0 94.3 0.034 0.036 0.002 4 0 no 0.072 0 0
1 8 GLU QG 33 no 88.0 99.6 0.020 0.021 0.000 3 0 no 0.046 0 0
1 9 ARG QB 17 no 72.0 100.0 0.031 0.031 0.000 6 4 no 0.000 0 0
1 9 ARG QD 16 no 84.0 98.3 0.008 0.008 0.000 6 4 no 0.023 0 0
1 9 ARG QG 8 no 100.0 45.0 0.000 0.000 0.000 10 9 no 0.020 0 0
1 10 LYS QB 20 no 100.0 100.0 1.495 1.495 0.000 5 0 no 0.015 0 0
1 10 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QE 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 13 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QE 35 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.001 0 0
1 13 LYS QG 32 no 92.0 100.0 0.427 0.427 0.000 3 0 no 0.011 0 0
1 14 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 15 ARG QD 30 no 92.0 100.0 0.027 0.027 0.000 3 0 no 0.000 0 0
1 15 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 TYR QB 18 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.011 0 0
1 18 TYR QB 12 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 18 TYR QE 46 yes 100.0 100.0 1.595 1.595 0.000 1 0 no 0.010 0 0
1 19 VAL QG 1 no 100.0 100.0 4.165 4.167 0.001 59 32 no 0.051 0 0
1 20 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 ASN QD 41 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.051 0 0
1 21 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QB 14 no 100.0 98.9 0.156 0.158 0.002 6 0 no 0.041 0 0
1 23 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 ARG QD 52 no 76.0 100.0 0.577 0.577 0.000 1 1 no 0.029 0 0
1 30 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 30 ARG QD 51 no 72.0 100.0 1.388 1.388 0.000 1 1 no 0.014 0 0
1 30 ARG QG 24 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 31 PRO QB 21 no 100.0 100.0 0.795 0.795 0.000 5 1 no 0.014 0 0
1 31 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 31 PRO QG 3 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 32 ILE QG 37 no 8.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 MET QG 50 no 100.0 100.0 0.348 0.348 0.000 1 1 no 0.009 0 0
2 4 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 7 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 8 LEU QB 44 no 96.0 96.4 0.026 0.027 0.001 1 0 no 0.039 0 0
2 8 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 10 GLU QG 9 no 4.0 37.6 0.000 0.000 0.000 9 9 no 0.020 0 0
stop_
save_