Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
487376 | 2koz RC | 16539 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2koz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_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 25
_Stereo_assign_list.Total_e_low_states 0.011
_Stereo_assign_list.Total_e_high_states 10.330
_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 2 CYS QB 15 no 84.0 99.8 0.798 0.799 0.001 8 0 no 0.059 0 0
1 4 ASP QB 29 no 88.0 30.1 0.000 0.000 0.000 5 0 no 0.021 0 0
1 5 ARG QD 31 no 60.0 100.0 0.236 0.236 0.000 5 1 no 0.019 0 0
1 5 ARG QG 21 no 8.0 76.7 0.001 0.001 0.000 7 1 no 0.055 0 0
1 6 ASP QB 28 no 84.0 99.3 0.032 0.032 0.000 5 0 no 0.028 0 0
1 7 CYS QB 7 no 92.0 100.0 0.377 0.377 0.000 11 0 no 0.043 0 0
1 8 SER QB 14 no 100.0 100.0 1.367 1.367 0.000 8 0 no 0.024 0 0
1 9 LEU QB 20 no 100.0 96.2 0.013 0.013 0.001 7 0 no 0.045 0 0
1 9 LEU QD 27 no 76.0 100.0 0.565 0.565 0.000 5 0 no 0.000 0 0
1 10 ASP QB 25 no 100.0 99.5 0.026 0.027 0.000 6 0 no 0.020 0 0
1 11 CYS QB 6 no 100.0 99.9 0.665 0.665 0.000 12 3 no 0.039 0 0
1 12 ILE QG 13 no 100.0 100.0 0.123 0.123 0.000 8 0 no 0.000 0 0
1 13 MET QB 24 no 92.0 99.0 0.057 0.058 0.001 6 0 no 0.077 0 0
1 13 MET QG 23 no 40.0 100.0 0.037 0.037 0.000 6 0 no 0.017 0 0
1 14 LYS QB 4 no 100.0 100.0 1.190 1.191 0.000 15 4 no 0.065 0 0
1 14 LYS QD 30 no 60.0 99.6 0.047 0.047 0.000 5 1 no 0.065 0 0
1 14 LYS QG 12 no 100.0 99.3 0.082 0.083 0.001 9 3 no 0.085 0 0
1 15 GLY QA 34 no 100.0 100.0 0.024 0.024 0.000 4 0 no 0.169 0 0
1 16 TYR QB 1 no 76.0 96.7 0.150 0.155 0.005 18 4 no 0.133 0 0
1 17 ASN QB 2 no 100.0 99.9 0.051 0.051 0.000 15 2 no 0.029 0 0
1 19 GLY QA 10 no 32.0 100.0 0.024 0.024 0.000 9 1 no 0.000 0 0
1 20 SER QB 18 no 92.0 100.0 0.076 0.076 0.000 8 2 no 0.000 0 0
1 21 CYS QB 22 no 16.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 VAL QG 3 no 100.0 100.0 1.817 1.817 0.000 15 3 no 0.000 0 0
1 23 ARG QB 17 no 100.0 99.9 0.031 0.031 0.000 8 2 no 0.020 0 0
1 23 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 24 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 SER QB 19 no 36.0 100.0 0.041 0.041 0.000 7 0 no 0.000 0 0
1 26 CYS QB 26 no 4.0 66.2 0.001 0.002 0.001 5 0 no 0.105 0 0
1 27 GLN QB 9 no 100.0 100.0 0.454 0.454 0.000 9 1 no 0.013 0 0
1 28 CYS QB 5 no 100.0 100.0 0.929 0.929 0.000 15 6 no 0.004 0 0
1 29 ARG QB 11 no 100.0 100.0 0.546 0.546 0.000 9 2 no 0.029 0 0
1 29 ARG QD 35 no 96.0 100.0 0.227 0.227 0.000 4 2 no 0.029 0 0
1 30 ARG QB 16 no 100.0 100.0 0.326 0.326 0.000 8 2 no 0.046 0 0
1 30 ARG QG 8 no 8.0 99.9 0.003 0.003 0.000 10 0 no 0.010 0 0
1 32 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_