Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
552834 | 2m0c RC | 18805 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 0.074
_Stereo_assign_list.Total_e_high_states 47.431
_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 16 PHE QB 10 no 55.0 100.0 0.038 0.038 0.000 14 7 no 0.000 0 0
1 19 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLN QB 16 no 95.0 100.0 0.014 0.014 0.000 9 3 no 0.000 0 0
1 20 GLN QE 12 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.118 0 0
1 20 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 23 no 100.0 100.0 0.114 0.114 0.000 7 1 no 0.000 0 0
1 21 LEU QD 7 no 100.0 99.8 4.312 4.319 0.007 19 5 no 0.154 0 0
1 22 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 22 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 23 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 24 LEU QB 21 no 100.0 100.0 0.007 0.007 0.000 8 0 no 0.000 0 0
1 24 LEU QD 1 no 100.0 100.0 6.580 6.580 0.000 39 14 no 0.022 0 0
1 25 GLU QB 41 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 25 GLU QG 40 no 0.0 0.0 0.000 0.017 0.017 4 0 no 0.263 0 0
1 26 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 26 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 5 no 100.0 100.0 6.257 6.258 0.001 22 2 no 0.143 0 0
1 28 PHE QB 11 no 100.0 100.0 0.551 0.551 0.000 12 0 no 0.000 0 0
1 29 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 32 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.083 0 0
1 33 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QD 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.109 0 0
1 35 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 VAL QG 6 no 100.0 99.3 2.574 2.593 0.018 21 6 no 0.232 0 0
1 39 ARG QB 14 no 100.0 100.0 1.277 1.277 0.000 10 3 no 0.000 0 0
1 39 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QG 32 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.117 0 0
1 41 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 GLN QG 18 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.119 0 0
1 42 LEU QB 15 no 100.0 100.0 0.157 0.157 0.000 10 4 no 0.000 0 0
1 42 LEU QD 4 no 100.0 100.0 4.481 4.481 0.000 30 2 no 0.068 0 0
1 44 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ASP QB 31 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.118 0 0
1 48 LEU QB 13 no 100.0 100.0 0.353 0.353 0.000 10 2 no 0.000 0 0
1 48 LEU QD 3 no 100.0 100.0 0.583 0.584 0.000 31 15 no 0.074 0 0
1 50 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.043 0 0
1 52 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 52 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 VAL QG 2 no 100.0 100.0 10.594 10.595 0.001 35 12 no 0.084 0 0
1 54 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 55 VAL QG 8 no 100.0 99.9 9.088 9.096 0.007 18 2 no 0.166 0 0
1 56 TRP QB 9 no 100.0 99.9 0.368 0.368 0.000 15 4 no 0.065 0 0
1 57 PHE QB 36 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
1 58 GLN QB 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 58 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 59 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 59 ASN QD 63 no 100.0 0.0 0.000 0.007 0.007 2 2 no 0.166 0 0
1 60 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QG 53 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.164 0 0
1 61 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.085 0 0
1 63 LYS QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 TRP QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
stop_
save_