Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
534811 | 2ljm RC | 17949 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ljm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.6
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.325
_Stereo_assign_list.Total_e_high_states 25.653
_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 12 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 GLY QA 5 no 100.0 100.0 1.152 1.152 0.000 14 3 no 0.000 0 0
1 20 TYR QB 14 no 75.0 100.0 0.045 0.045 0.000 10 2 no 0.000 0 0
1 20 TYR QD 8 no 100.0 98.2 7.352 7.487 0.135 14 14 no 0.559 0 7
1 20 TYR QE 7 no 100.0 94.2 2.209 2.344 0.135 14 14 no 0.559 0 7
1 21 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 35 10 no 0.038 0 0
1 22 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 23 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 36 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 TYR QD 32 no 60.0 100.0 1.369 1.369 0.000 5 5 no 0.064 0 0
1 40 TYR QE 31 no 30.0 100.0 0.889 0.890 0.000 5 5 no 0.064 0 0
1 41 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 43 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ARG QG 13 no 100.0 100.0 1.140 1.140 0.000 10 0 no 0.000 0 0
1 44 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 TYR QD 49 yes 85.0 18.3 0.104 0.571 0.467 3 3 no 0.712 0 6
1 56 TYR QE 48 no 85.0 80.4 2.348 2.919 0.571 3 3 yes 1.730 1 13
1 57 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 TYR QD 29 no 100.0 100.0 0.454 0.454 0.000 6 6 no 0.000 0 0
1 58 TYR QE 28 no 100.0 100.0 0.807 0.807 0.000 6 6 no 0.000 0 0
1 62 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 TRP QB 9 no 100.0 100.0 0.031 0.031 0.000 12 0 no 0.000 0 0
1 64 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 LEU QB 10 no 45.0 100.0 0.176 0.176 0.000 12 2 no 0.000 0 0
1 67 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 68 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLN QB 4 no 60.0 100.0 0.006 0.006 0.000 15 4 no 0.000 0 0
1 70 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 72 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 VAL QG 3 no 100.0 99.7 6.244 6.261 0.017 18 4 no 0.325 0 0
1 74 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_