Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
603080 | 2nbe RC | 25973 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 0.049
_Stereo_assign_list.Total_e_high_states 79.752
_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 1 MET QB 31 no 95.0 99.3 0.538 0.541 0.004 3 1 no 0.247 0 0
1 2 GLN QE 34 no 20.0 100.0 0.035 0.035 0.000 2 0 no 0.006 0 0
1 4 PHE QB 7 no 100.0 99.9 1.477 1.478 0.001 20 0 no 0.064 0 0
1 5 VAL QG 2 no 100.0 100.0 39.711 39.717 0.006 50 13 no 0.164 0 0
1 17 VAL QG 1 no 100.0 100.0 12.255 12.255 0.000 51 13 no 0.015 0 0
1 18 GLU QB 12 no 100.0 99.7 0.280 0.281 0.001 14 0 no 0.079 0 0
1 19 PRO QB 21 no 85.0 99.9 0.153 0.153 0.000 8 0 no 0.033 0 0
1 20 SER QB 30 no 90.0 100.0 0.142 0.142 0.000 3 0 no 0.000 0 0
1 21 ASP QB 14 no 85.0 100.0 0.497 0.497 0.000 12 4 no 0.016 0 0
1 25 ASN QD 33 no 50.0 100.0 0.035 0.035 0.000 2 0 no 0.001 0 0
1 27 LYS QB 9 no 100.0 100.0 1.585 1.586 0.000 18 1 no 0.059 0 0
1 29 LYS QB 11 no 100.0 99.6 0.259 0.260 0.001 16 1 no 0.136 0 0
1 31 GLN QB 20 no 100.0 100.0 0.403 0.403 0.000 9 0 no 0.000 0 0
1 31 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 LYS QB 13 no 100.0 99.8 0.461 0.462 0.001 13 1 no 0.098 0 0
1 38 PRO QB 23 no 100.0 100.0 0.485 0.485 0.000 6 0 no 0.033 0 0
1 40 GLN QB 17 no 100.0 100.0 0.456 0.456 0.000 11 0 no 0.000 0 0
1 41 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 LEU QB 10 no 100.0 100.0 0.194 0.194 0.000 16 0 no 0.003 0 0
1 45 PHE QB 8 no 95.0 99.7 3.522 3.533 0.011 20 1 no 0.154 0 0
1 50 LEU QB 16 no 95.0 99.2 0.148 0.149 0.001 11 0 no 0.096 0 0
1 51 GLU QB 25 no 100.0 100.0 0.138 0.138 0.000 4 0 no 0.000 0 0
1 52 ASP QB 32 no 90.0 100.0 0.144 0.144 0.000 2 0 no 0.000 0 0
1 54 ARG QB 18 no 100.0 100.0 0.448 0.448 0.000 10 0 no 0.000 0 0
1 56 LEU QB 15 no 95.0 91.6 0.109 0.119 0.010 11 0 no 0.436 0 0
1 58 ASP QB 28 no 40.0 100.0 0.027 0.027 0.000 3 0 no 0.000 0 0
1 59 TYR QB 22 no 95.0 99.5 0.050 0.050 0.000 7 0 no 0.068 0 0
1 60 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 GLN QB 26 no 100.0 100.0 0.199 0.199 0.000 3 0 no 0.000 0 0
1 62 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 LYS QB 19 no 90.0 91.2 0.112 0.123 0.011 9 0 no 0.289 0 0
1 64 GLU QB 24 no 95.0 100.0 0.242 0.242 0.000 4 0 no 0.033 0 0
1 65 SER QB 6 no 100.0 100.0 0.638 0.638 0.000 24 0 no 0.010 0 0
1 68 HIS QB 5 no 100.0 99.9 0.451 0.451 0.001 26 3 no 0.075 0 0
1 69 LEU QB 4 no 100.0 100.0 1.321 1.321 0.000 36 4 no 0.013 0 0
1 70 VAL QG 3 no 100.0 100.0 13.187 13.188 0.001 46 4 no 0.053 0 0
stop_
save_