Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574801 | 2m8j RC | 19259 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 0.162
_Stereo_assign_list.Total_e_high_states 128.683
_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 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASP QB 37 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
1 8 GLU QB 36 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.073 0 0
1 9 GLU QB 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
1 11 LEU QB 13 no 100.0 100.0 5.081 5.084 0.002 18 11 no 0.062 0 0
1 11 LEU QD 1 no 100.0 99.9 12.704 12.711 0.007 34 14 no 0.091 0 0
1 12 PRO QB 20 no 100.0 99.9 4.826 4.833 0.006 14 5 no 0.073 0 0
1 12 PRO QD 5 no 100.0 99.7 1.976 1.981 0.006 26 15 no 0.064 0 0
1 12 PRO QG 12 no 100.0 100.0 1.283 1.283 0.001 18 5 no 0.047 0 0
1 13 PRO QB 40 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.081 0 0
1 13 PRO QD 25 no 100.0 99.9 4.743 4.747 0.004 11 5 no 0.059 0 0
1 13 PRO QG 42 no 100.0 99.8 1.251 1.253 0.002 3 0 no 0.055 0 0
1 14 GLY QA 14 no 100.0 100.0 2.633 2.634 0.001 17 4 no 0.061 0 0
1 15 TRP QB 6 no 100.0 99.8 2.595 2.600 0.005 25 12 no 0.071 0 0
1 16 GLU QG 24 no 100.0 99.9 4.204 4.209 0.006 11 2 no 0.074 0 0
1 17 LYS QB 10 no 100.0 99.4 0.932 0.937 0.005 18 2 no 0.066 0 0
1 18 ARG QB 16 no 100.0 99.8 3.157 3.163 0.006 15 4 no 0.083 0 0
1 18 ARG QD 30 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.062 0 0
1 18 ARG QG 27 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.070 0 0
1 19 MET QG 15 no 100.0 99.7 1.091 1.094 0.003 15 4 no 0.067 0 0
1 20 GLU QB 29 no 100.0 100.0 1.553 1.553 0.000 9 1 no 0.048 0 0
1 20 GLU QG 26 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.070 0 0
1 21 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 23 SER QB 41 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.069 0 0
1 24 GLY QA 17 no 100.0 99.8 2.135 2.140 0.005 15 7 no 0.075 0 0
1 25 ARG QB 21 no 100.0 99.4 0.879 0.884 0.005 14 7 no 0.069 0 0
1 25 ARG QD 38 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.066 0 0
1 26 VAL QG 2 no 100.0 99.9 28.197 28.216 0.018 30 2 no 0.092 0 0
1 27 TYR QB 18 no 100.0 99.9 3.909 3.912 0.002 14 0 no 0.060 0 0
1 28 TYR QB 8 no 100.0 99.9 6.998 7.005 0.007 22 6 no 0.068 0 0
1 29 PHE QB 11 no 100.0 100.0 4.102 4.102 0.000 18 4 no 0.048 0 0
1 30 ASN QB 4 no 100.0 99.9 9.602 9.615 0.013 26 0 no 0.075 0 0
1 31 HIS QB 32 no 100.0 99.9 0.526 0.527 0.000 7 0 no 0.057 0 0
1 32 ILE QG 22 no 100.0 100.0 3.031 3.031 0.000 13 4 no 0.017 0 0
1 34 ASN QB 34 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.068 0 0
1 36 SER QB 9 no 100.0 99.6 3.193 3.205 0.012 20 2 no 0.078 0 0
1 37 GLN QB 19 no 100.0 99.9 5.588 5.591 0.003 14 1 no 0.060 0 0
1 38 TRP QB 31 no 100.0 100.0 2.026 2.027 0.001 7 0 no 0.052 0 0
1 39 GLU QG 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.062 0 0
1 40 ARG QG 23 no 100.0 99.6 1.192 1.197 0.005 12 6 no 0.083 0 0
1 41 PRO QB 28 no 100.0 99.8 3.575 3.581 0.006 10 3 no 0.071 0 0
1 41 PRO QD 3 no 100.0 99.9 2.525 2.529 0.003 27 11 no 0.067 0 0
1 41 PRO QG 7 no 100.0 99.9 3.013 3.015 0.002 24 13 no 0.054 0 0
1 42 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
stop_
save_