Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
609739 | 2n8j RC | 25852 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.5
_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 2.320
_Stereo_assign_list.Total_e_high_states 125.000
_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 4 LEU QD 5 no 100.0 98.8 12.603 12.756 0.152 19 2 no 0.391 0 0
1 18 LEU QD 12 no 100.0 99.8 7.061 7.072 0.011 13 1 no 0.116 0 0
1 22 ASP QB 23 no 30.0 73.1 0.275 0.376 0.101 8 0 no 0.248 0 0
1 24 ASP QB 22 no 100.0 97.1 3.668 3.777 0.109 8 0 no 0.372 0 0
1 25 GLY QA 21 no 100.0 50.0 0.018 0.036 0.018 8 0 no 0.169 0 0
1 32 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 33 GLY QA 14 no 100.0 96.9 0.637 0.658 0.020 11 2 no 0.144 0 0
1 35 VAL QG 10 yes 100.0 97.1 0.127 0.131 0.004 15 1 no 0.071 0 0
1 39 LEU QD 20 no 100.0 98.3 0.327 0.333 0.006 8 0 no 0.148 0 0
1 40 GLY QA 18 no 75.0 10.4 0.039 0.378 0.338 9 0 no 0.470 0 0
1 42 ASN QB 27 no 85.0 97.4 0.266 0.273 0.007 7 0 no 0.211 0 0
1 48 LEU QD 8 no 100.0 99.0 5.309 5.365 0.056 17 2 no 0.397 0 0
1 52 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 ASP QB 26 no 100.0 100.0 0.068 0.068 0.000 7 0 no 0.267 0 0
1 58 ASP QB 11 no 100.0 96.2 0.096 0.100 0.004 13 0 no 0.063 0 0
1 61 GLY QA 19 no 100.0 97.7 1.813 1.855 0.042 8 0 no 0.217 0 0
1 69 LEU QB 9 no 100.0 92.5 2.847 3.077 0.230 17 3 no 0.289 0 0
1 69 LEU QD 17 no 100.0 96.4 1.054 1.094 0.040 10 3 no 0.359 0 0
1 82 GLU QB 28 no 100.0 97.5 1.960 2.010 0.050 7 1 no 0.259 0 0
1 82 GLU QG 31 no 100.0 98.7 1.948 1.973 0.025 6 1 no 0.118 0 0
1 91 VAL QG 6 no 100.0 98.5 8.210 8.334 0.124 18 2 no 0.435 0 0
1 95 ASP QB 30 no 15.0 99.0 0.110 0.111 0.001 6 0 no 0.054 0 0
1 98 GLY QA 36 no 100.0 87.2 0.397 0.456 0.058 4 0 no 0.249 0 0
1 105 LEU QD 2 no 100.0 99.5 16.964 17.048 0.084 29 1 no 0.314 0 0
1 106 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 108 VAL QG 4 no 100.0 98.9 22.140 22.379 0.239 23 1 no 0.418 0 0
1 111 ASN QB 29 no 100.0 96.5 3.123 3.238 0.115 6 0 no 0.354 0 0
1 113 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LYS QG 33 no 95.0 98.3 2.405 2.445 0.041 5 0 no 0.461 0 0
1 116 LEU QD 15 no 100.0 97.4 2.871 2.946 0.075 10 0 no 0.351 0 0
1 118 ASP QB 32 no 100.0 98.3 0.437 0.445 0.008 5 0 no 0.100 0 0
1 121 VAL QG 3 no 100.0 99.0 1.884 1.902 0.018 23 1 no 0.325 0 0
1 131 ASP QB 25 no 100.0 95.0 1.481 1.558 0.078 7 0 no 0.238 0 0
1 134 GLY QA 13 no 100.0 81.1 0.524 0.646 0.122 12 0 no 0.433 0 0
1 136 VAL QG 1 no 100.0 99.2 10.067 10.150 0.084 32 1 no 0.262 0 0
1 141 PHE QB 35 no 95.0 91.1 0.059 0.065 0.006 5 1 no 0.429 0 0
1 142 VAL QG 7 no 100.0 100.0 5.701 5.701 0.000 17 0 no 0.007 0 0
2 9 VAL QG 37 no 100.0 98.4 3.117 3.169 0.052 3 0 no 0.284 0 0
2 13 VAL QG 40 no 10.0 99.5 0.141 0.142 0.001 2 1 no 0.124 0 0
2 19 LEU QD 24 no 100.0 99.9 2.933 2.935 0.002 7 0 no 0.100 0 0
stop_
save_