Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
497740 | 2l64 RC | 17297 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l64
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 35.0
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 70.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 131.569
_Stereo_assign_list.Total_e_high_states 172.890
_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 ASP QB 11 no 80.0 40.9 0.611 1.493 0.882 5 0 yes 1.503 2 10
1 7 SER QB 14 yes 100.0 60.7 0.123 0.203 0.080 4 0 no 0.300 0 0
1 10 MET QB 8 yes 90.0 54.4 0.213 0.392 0.179 6 0 yes 1.155 1 1
1 11 ASN QB 4 no 90.0 32.2 0.244 0.758 0.514 8 4 no 0.447 0 0
1 11 ASN QD 7 yes 100.0 52.7 8.380 15.899 7.519 7 5 yes 3.278 10 18
1 13 ILE QG 13 no 100.0 84.1 2.213 2.632 0.419 4 0 yes 1.015 1 9
1 14 LEU QD 20 no 70.0 82.7 0.012 0.015 0.003 1 0 no 0.131 0 0
1 15 ASP QB 17 no 100.0 40.4 4.787 11.855 7.068 3 1 yes 2.542 10 10
1 16 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 ASN QD 2 no 100.0 8.7 0.504 5.767 5.262 12 4 yes 1.783 20 39
1 17 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QD 19 no 70.0 0.6 0.001 0.151 0.151 1 0 no 0.570 0 1
1 20 ARG QB 9 yes 90.0 31.4 2.669 8.502 5.833 6 2 yes 1.816 14 22
1 21 ASP QB 16 no 60.0 6.4 0.190 2.976 2.786 3 1 yes 2.175 7 8
1 23 ILE QG 6 no 70.0 7.2 0.248 3.466 3.218 7 4 yes 1.616 2 9
1 24 ASN QD 1 yes 80.0 16.6 10.421 62.964 52.542 33 7 yes 4.169 128 165
1 26 LEU QD 15 yes 80.0 19.7 3.743 19.029 15.286 4 1 yes 4.202 11 13
1 27 ILE QG 12 no 40.0 7.9 0.190 2.402 2.212 4 0 yes 1.714 10 15
1 28 GLN QE 5 yes 100.0 19.8 6.769 34.158 27.389 8 5 yes 5.199 26 30
1 28 GLN QG 3 no 60.0 1.3 0.003 0.230 0.227 8 4 yes 0.724 0 5
stop_
save_