Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555572 | 2lqu RC | 18329 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_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 0.658
_Stereo_assign_list.Total_e_high_states 4.091
_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 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASP QB 23 no 40.0 86.1 0.307 0.356 0.050 5 2 no 0.408 0 0
1 21 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 50 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.209 0 0
1 29 ASP QB 28 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 32 LEU QB 18 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.230 0 0
1 32 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 35 VAL QG 9 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.118 0 0
1 36 ASN QB 27 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.419 0 0
1 49 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QD 17 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.329 0 0
1 57 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 VAL QG 1 no 100.0 86.2 0.531 0.616 0.085 24 6 no 0.408 0 0
1 68 LYS QG 22 no 10.0 32.4 0.020 0.061 0.041 5 0 no 0.394 0 0
1 69 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 5 no 100.0 0.0 0.000 0.017 0.017 12 0 no 0.368 0 0
1 74 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 80 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 81 LYS QB 15 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.142 0 0
1 82 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLY QA 11 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.222 0 0
1 86 SER QB 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 93 TYR QB 55 no 80.0 92.4 0.962 1.041 0.079 1 0 no 0.473 0 0
1 94 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LEU QB 21 no 100.0 93.9 1.546 1.646 0.100 5 0 no 0.402 0 0
1 95 LEU QD 14 no 0.0 0.0 0.000 0.076 0.076 6 0 no 0.451 0 0
1 97 PHE QB 26 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.191 0 0
1 101 LYS QG 41 no 0.0 0.0 0.000 0.025 0.025 2 0 no 0.382 0 0
1 102 PRO QB 20 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.105 0 0
1 103 LEU QD 25 no 0.0 0.0 0.000 0.016 0.016 4 0 no 0.214 0 0
1 106 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.029 0 0
1 115 VAL QG 24 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.250 0 0
1 117 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 123 PRO QD 54 no 100.0 100.0 0.048 0.048 0.000 1 0 no 0.353 0 0
1 124 PRO QG 19 no 100.0 100.0 0.019 0.019 0.000 5 0 no 0.251 0 0
1 130 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.073 0 0
1 131 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 139 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LYS QD 36 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.115 0 0
1 140 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 141 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 144 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 149 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 LEU QD 3 no 100.0 0.0 0.000 0.026 0.026 12 0 no 0.270 0 0
1 153 LYS QE 33 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.137 0 0
1 162 ASP QB 32 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.332 0 0
1 163 GLU QG 31 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.269 0 0
stop_
save_