Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
437370 | 2k2y RC | 15730 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.587
_Stereo_assign_list.Total_e_high_states 36.192
_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 ASN QB 21 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.070 0 0
1 1 ASN QD 10 yes 100.0 99.8 0.956 0.957 0.002 9 6 no 0.072 0 0
1 2 GLU QB 14 no 100.0 98.7 0.610 0.618 0.008 6 0 no 0.172 0 0
1 3 CYS QB 37 no 85.0 47.5 0.035 0.074 0.039 1 1 no 0.910 0 2
1 4 VAL QG 4 no 100.0 100.0 12.164 12.165 0.001 12 2 no 0.072 0 0
1 6 LYS QB 7 no 100.0 100.0 1.208 1.209 0.000 10 0 no 0.042 0 0
1 6 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 8 PHE QB 13 no 100.0 100.0 1.894 1.894 0.000 6 0 no 0.019 0 0
1 9 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 10 CYS QB 24 no 55.0 24.5 0.532 2.176 1.644 3 1 no 0.697 0 5
1 11 LEU QB 2 no 100.0 100.0 4.031 4.032 0.001 16 6 no 0.060 0 0
1 11 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.054 0 0
1 12 PRO QD 3 no 100.0 97.5 2.808 2.879 0.071 14 6 no 0.595 0 1
1 13 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 CYS QB 20 yes 100.0 98.7 1.843 1.868 0.025 4 2 no 0.541 0 1
1 17 PRO QD 9 no 100.0 80.1 1.155 1.442 0.287 9 0 no 0.780 0 7
1 17 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 19 GLU QB 22 no 100.0 99.9 1.783 1.784 0.001 3 0 no 0.071 0 0
1 21 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 22 LEU QD 1 no 0.0 0.0 0.000 0.008 0.008 22 4 no 0.144 0 0
1 23 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 25 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 27 CYS QB 8 no 65.0 7.0 0.115 1.647 1.532 10 1 yes 1.589 16 17
1 28 SER QB 28 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.138 0 0
1 30 VAL QG 6 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.214 0 0
1 31 CYS QB 23 no 85.0 86.3 0.467 0.542 0.074 3 1 no 0.910 0 2
1 32 CYS QB 15 no 95.0 11.2 0.237 2.107 1.870 6 2 no 0.541 0 1
1 33 ASP QB 5 no 100.0 98.8 0.767 0.776 0.009 11 4 no 0.186 0 0
1 34 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 17 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 36 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 36 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 37 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_