Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
426643 | 2hdm RC | 15110 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hdm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_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 0.102
_Stereo_assign_list.Total_e_high_states 0.102
_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 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 8 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 13 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 13 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.066 0 0
1 16 GLN QB 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 17 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.059 0 0
1 19 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.066 0 0
1 20 CYS QB 18 no 0.0 0.0 0.000 0.007 0.007 8 0 no 0.120 0 0
1 21 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 23 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LYS QB 4 no 100.0 0.0 0.000 0.006 0.006 16 0 no 0.116 0 0
1 24 LYS QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 26 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 30 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 33 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.086 0 0
1 33 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 VAL QG 13 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.085 0 0
1 37 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 41 LYS QE 9 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.014 0 0
1 41 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 44 LEU QD 16 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.092 0 0
1 45 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 45 LYS QG 24 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.095 0 0
1 46 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 49 ASP QB 12 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.096 0 0
1 50 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 54 TRP QB 7 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.089 0 0
1 55 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.017 0 0
1 56 ARG QG 21 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0
1 57 ASP QB 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.129 0 0
1 58 CYS QB 3 no 100.0 0.0 0.000 0.020 0.020 16 0 no 0.230 0 0
1 59 VAL QG 11 no 100.0 0.0 0.000 0.038 0.038 10 0 no 0.250 0 0
1 60 ARG QG 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 62 MET QG 2 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.058 0 0
1 65 LYS QG 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.071 0 0
1 67 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ILE QG 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0
1 74 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_