Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
523012 | 2lfk RC | 17763 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 0.044
_Stereo_assign_list.Total_e_high_states 22.660
_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 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 35 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.252 0 0
1 9 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 10 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 12 TRP QB 10 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.130 0 0
1 13 SER QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 14 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 15 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 VAL QG 9 no 100.0 99.5 0.760 0.764 0.004 9 0 no 0.063 0 0
1 17 LYS QG 17 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 19 LEU QD 16 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.090 0 0
1 20 CYS QB 15 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 21 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QG 29 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 24 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 26 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 28 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.100 0 0
1 26 ARG QG 3 no 100.0 99.4 0.532 0.536 0.003 13 2 no 0.089 0 0
1 27 TYR QB 20 no 100.0 100.0 1.741 1.742 0.001 5 1 no 0.091 0 0
1 28 TYR QB 4 no 100.0 100.0 1.010 1.010 0.000 11 0 no 0.021 0 0
1 29 CYS QB 41 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 30 MET QB 14 no 100.0 100.0 2.001 2.001 0.000 6 0 no 0.040 0 0
1 32 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 33 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 34 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 VAL QG 1 no 100.0 100.0 6.471 6.474 0.003 28 4 no 0.071 0 0
1 37 TYR QB 8 no 100.0 100.0 1.080 1.080 0.000 9 0 no 0.006 0 0
1 38 GLU QG 7 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.142 0 0
1 39 GLY QA 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 40 CYS QB 6 no 100.0 99.9 0.913 0.913 0.001 10 0 no 0.104 0 0
1 41 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
1 44 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 TYR QB 2 no 100.0 99.9 3.160 3.164 0.004 15 1 no 0.115 0 0
1 46 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ARG QB 5 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.101 0 0
1 47 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 48 MET QB 13 no 100.0 100.0 1.991 1.992 0.001 6 0 no 0.050 0 0
1 48 MET QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLY QA 19 no 100.0 100.0 1.791 1.791 0.000 5 0 no 0.019 0 0
1 51 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QG 22 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.108 0 0
1 54 ASN QB 11 no 90.0 99.9 1.166 1.167 0.001 7 0 no 0.087 0 0
1 55 CYS QB 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 56 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
stop_
save_