Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575368 | 2mj2 RC | 19702 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mj2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 13.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 13.3
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 4.983
_Stereo_assign_list.Total_e_high_states 10.495
_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 3 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 4 GLY QA 18 no 17.6 84.2 0.010 0.012 0.002 6 0 no 0.170 0 0
1 6 LYS QB 29 yes 100.0 100.0 0.387 0.387 0.000 3 0 no 0.000 0 0
1 7 LYS QG 28 no 41.2 100.0 0.042 0.042 0.000 3 0 no 0.000 0 0
1 8 ARG QB 17 no 35.3 62.5 0.128 0.205 0.077 6 0 no 0.731 0 6
1 8 ARG QG 27 no 41.2 11.6 0.001 0.012 0.011 3 0 no 0.200 0 0
1 10 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 10 GLN QG 8 no 88.2 96.8 0.057 0.059 0.002 9 4 no 0.442 0 0
1 11 ARG QG 16 no 100.0 98.3 0.246 0.250 0.004 6 0 no 0.158 0 0
1 12 ILE QG 6 no 35.3 75.1 0.057 0.076 0.019 9 0 no 0.305 0 0
1 14 ILE QG 2 no 64.7 81.9 0.740 0.904 0.163 12 0 no 0.713 0 3
1 15 PHE QB 5 no 100.0 99.7 1.048 1.051 0.003 10 0 no 0.101 0 0
1 16 LEU QD 23 no 58.8 58.3 0.331 0.567 0.236 4 0 yes 0.990 0 10
1 17 LEU QB 15 no 11.8 18.3 0.000 0.000 0.000 6 0 no 0.057 0 0
1 17 LEU QD 7 no 58.8 17.9 0.116 0.646 0.530 9 1 yes 1.088 10 10
1 18 GLU QB 3 yes 88.2 81.6 0.106 0.130 0.024 12 4 no 0.378 0 0
1 18 GLU QG 9 no 47.1 99.6 0.050 0.050 0.000 9 5 no 0.028 0 0
1 19 PHE QB 4 yes 100.0 99.7 0.215 0.216 0.001 11 0 no 0.052 0 0
1 20 LEU QD 12 no 64.7 20.3 0.899 4.422 3.523 8 0 yes 2.539 16 24
1 21 LEU QD 14 no 41.2 59.2 0.033 0.055 0.022 7 0 no 0.210 0 0
1 22 ASP QB 11 no 76.5 89.2 0.011 0.013 0.001 8 0 no 0.143 0 0
1 23 PHE QB 1 no 100.0 99.8 0.214 0.215 0.000 12 0 no 0.058 0 0
1 24 CYS QB 10 no 35.3 69.3 0.191 0.276 0.084 8 0 no 0.869 0 2
1 27 GLU QB 13 no 64.7 49.1 0.071 0.144 0.073 8 1 no 0.613 0 1
1 27 GLU QG 30 no 70.6 79.0 0.057 0.072 0.015 3 1 no 0.573 0 1
1 28 ASP QB 21 no 41.2 72.9 0.020 0.027 0.007 5 0 no 0.249 0 0
1 29 SER QB 20 yes 82.4 73.6 0.473 0.643 0.170 5 0 yes 1.113 1 3
1 34 LYS QB 19 no 52.9 37.3 0.007 0.019 0.012 5 0 no 0.312 0 0
1 35 ARG QB 26 no 94.1 96.2 0.002 0.002 0.000 3 0 no 0.154 0 0
1 36 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_