Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
652837 | 6yi2 RC | 50218 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6yi2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_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 10
_Stereo_assign_list.Total_e_low_states 0.101
_Stereo_assign_list.Total_e_high_states 128.615
_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 6 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 9 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 26 TYR QB 10 no 100.0 99.6 0.899 0.902 0.003 15 6 no 0.099 0 0
1 28 LEU QB 20 no 100.0 100.0 1.098 1.098 0.000 9 4 no 0.000 0 0
1 28 LEU QD 7 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.067 0 0
1 29 GLY QA 26 no 100.0 99.9 0.349 0.350 0.000 5 0 no 0.031 0 0
1 30 GLN QB 9 no 100.0 98.1 0.536 0.547 0.010 15 1 no 0.129 0 0
1 31 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 VAL QG 2 no 100.0 99.9 31.367 31.388 0.021 46 8 no 0.152 0 0
1 33 ARG QB 22 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.099 0 0
1 36 LYS QB 21 no 100.0 98.6 1.163 1.180 0.017 8 0 no 0.280 0 0
1 36 LYS QD 29 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.140 0 0
1 37 PHE QB 18 no 100.0 99.9 2.748 2.750 0.002 10 1 no 0.076 0 0
1 38 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 39 GLU QG 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 40 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.027 0 0
1 43 VAL QG 5 no 100.0 100.0 19.068 19.069 0.001 22 2 no 0.077 0 0
1 44 ASN QB 13 no 100.0 98.3 0.532 0.542 0.009 13 2 no 0.122 0 0
1 45 MET QB 11 no 100.0 99.9 1.856 1.858 0.001 14 2 no 0.074 0 0
1 45 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 53 ARG QB 17 no 100.0 100.0 3.527 3.528 0.001 10 0 no 0.062 0 0
1 53 ARG QG 16 no 100.0 99.9 0.591 0.592 0.001 11 2 no 0.075 0 0
1 54 LEU QB 4 no 100.0 99.4 1.192 1.198 0.007 23 7 no 0.125 0 0
1 54 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.024 0 0
1 56 VAL QG 1 no 100.0 100.0 55.743 55.746 0.003 53 6 no 0.079 0 0
1 58 PHE QB 14 no 100.0 99.9 1.473 1.474 0.002 12 1 no 0.098 0 0
1 61 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LYS QB 12 no 100.0 99.7 2.593 2.601 0.007 13 0 no 0.115 0 0
1 65 TRP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 67 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.034 0 0
1 70 TYR QB 19 no 100.0 100.0 0.595 0.595 0.000 9 2 no 0.000 0 0
1 73 LEU QB 6 no 100.0 100.0 3.185 3.185 0.000 16 4 no 0.000 0 0
1 74 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 8 no 100.0 0.0 0.000 0.004 0.004 16 8 no 0.150 0 0
stop_
save_