Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564505 | 2m9x RC | 19314 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_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 0.201
_Stereo_assign_list.Total_e_high_states 48.585
_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 11 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 19 no 100.0 99.3 2.264 2.280 0.016 7 1 no 0.289 0 0
1 25 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 7 no 100.0 99.4 2.448 2.463 0.016 16 0 no 0.235 0 0
1 35 LEU QD 15 no 85.0 99.0 0.502 0.507 0.005 9 2 no 0.173 0 0
1 36 PRO QD 33 no 0.0 0.0 0.000 0.003 0.003 4 2 no 0.110 0 0
1 37 LEU QD 2 no 100.0 99.9 3.203 3.206 0.003 23 6 no 0.214 0 0
1 41 VAL QG 18 no 20.0 98.4 0.085 0.086 0.001 7 0 no 0.167 0 0
1 42 LEU QD 34 no 35.0 99.8 0.175 0.175 0.000 3 0 no 0.069 0 0
1 46 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 GLN QE 28 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.222 0 0
1 48 GLN QG 16 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.173 0 0
1 51 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 LEU QD 4 no 100.0 99.9 5.181 5.184 0.003 20 6 no 0.180 0 0
1 56 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 LEU QD 6 no 100.0 98.6 1.539 1.561 0.022 18 2 no 0.329 0 0
1 59 LYS QE 45 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.188 0 0
1 59 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 17 no 100.0 98.9 2.044 2.067 0.023 7 0 no 0.389 0 0
1 65 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 VAL QG 12 no 100.0 100.0 2.352 2.352 0.000 10 0 no 0.040 0 0
1 69 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 5 no 100.0 100.0 7.001 7.003 0.001 19 5 no 0.083 0 0
1 74 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.088 0 0
1 75 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASN QB 22 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.115 0 0
1 76 ASN QD 31 no 100.0 0.0 0.000 0.026 0.026 4 2 no 0.325 0 0
1 77 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 LEU QD 13 no 65.0 100.0 0.116 0.116 0.000 10 3 no 0.000 0 0
1 78 GLU QG 30 no 100.0 0.0 0.000 0.014 0.014 4 2 no 0.286 0 0
1 79 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 3 no 100.0 99.9 4.344 4.346 0.002 21 4 no 0.138 0 0
1 81 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 81 LEU QD 1 no 100.0 99.4 5.485 5.520 0.035 23 4 no 0.305 0 0
1 83 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QD 25 no 95.0 99.9 0.373 0.374 0.000 4 0 no 0.071 0 0
1 92 GLU QG 54 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.214 0 0
1 93 VAL QG 14 no 100.0 99.0 0.602 0.608 0.006 9 0 no 0.223 0 0
1 96 VAL QG 11 no 100.0 100.0 7.396 7.396 0.000 11 2 no 0.021 0 0
1 99 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LEU QD 8 no 5.0 75.1 0.020 0.026 0.007 14 0 no 0.320 0 0
1 100 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 LEU QD 9 no 90.0 100.0 0.658 0.658 0.000 14 1 no 0.009 0 0
1 104 LEU QD 10 no 90.0 99.9 2.595 2.597 0.002 13 4 no 0.157 0 0
1 105 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 112 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_