Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468273 | 1a1t RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a1t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_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 0.025
_Stereo_assign_list.Total_e_high_states 119.800
_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 G Q2 58 no 100.0 100.0 2.222 2.222 0.000 1 0 no 0.014 0 0
1 2 G Q2 57 no 100.0 100.0 2.093 2.093 0.000 1 0 no 0.007 0 0
1 3 A Q6 56 no 100.0 100.0 2.663 2.663 0.000 1 0 no 0.000 0 0
1 4 C Q4 55 no 100.0 100.0 2.783 2.783 0.000 1 0 no 0.010 0 0
1 6 A Q6 54 no 100.0 100.0 2.145 2.145 0.000 1 0 no 0.000 0 0
1 7 G Q2 53 no 100.0 100.0 1.022 1.022 0.000 1 0 no 0.029 0 0
1 8 C Q4 52 no 100.0 100.0 2.268 2.268 0.000 1 0 no 0.029 0 0
1 10 G Q2 30 no 100.0 100.0 0.485 0.485 0.000 3 0 no 0.033 0 0
1 10 G Q5' 12 no 12.0 100.0 0.010 0.010 0.000 6 3 no 0.000 0 0
1 11 A Q5' 7 no 100.0 100.0 0.897 0.898 0.000 7 1 no 0.069 0 0
1 12 G Q2 51 no 100.0 100.0 1.356 1.356 0.000 1 0 no 0.000 0 0
1 12 G Q5' 40 no 96.0 100.0 0.164 0.164 0.000 2 1 no 0.000 0 0
1 13 G Q2 50 no 100.0 100.0 2.224 2.224 0.000 1 0 no 0.036 0 0
1 13 G Q5' 15 no 72.0 99.9 1.561 1.563 0.002 5 1 no 0.106 0 0
1 14 C Q4 39 no 100.0 100.0 3.485 3.485 0.000 2 0 no 0.022 0 0
1 16 A Q6 49 no 100.0 100.0 2.534 2.534 0.000 1 0 no 0.007 0 0
1 17 G Q2 48 no 100.0 100.0 1.558 1.558 0.000 1 0 no 0.012 0 0
1 19 C Q4 38 no 100.0 100.0 2.958 2.958 0.000 2 0 no 0.006 0 0
1 20 C Q4 47 no 100.0 100.0 2.474 2.474 0.000 1 0 no 0.000 0 0
2 4 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 ASN QB 45 no 100.0 100.0 0.926 0.926 0.000 1 0 no 0.034 0 0
2 5 ASN QD 37 no 100.0 100.0 3.140 3.141 0.001 2 0 no 0.067 0 0
2 8 ASN QD 4 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.119 0 0
2 9 GLN QB 44 no 100.0 99.9 0.111 0.111 0.000 1 0 no 0.047 0 0
2 13 VAL QG 1 no 100.0 100.0 5.239 5.239 0.000 22 6 no 0.000 0 0
2 15 CYS QB 6 no 100.0 100.0 3.922 3.922 0.000 7 0 no 0.047 0 0
2 16 PHE QB 29 no 72.0 100.0 0.015 0.015 0.000 3 0 no 0.000 0 0
2 16 PHE QD 9 no 100.0 100.0 15.073 15.073 0.000 6 0 no 0.024 0 0
2 16 PHE QE 3 no 100.0 100.0 29.811 29.812 0.001 8 2 no 0.049 0 0
2 17 ASN QB 11 no 100.0 99.9 0.695 0.696 0.001 6 1 no 0.044 0 0
2 17 ASN QD 2 no 100.0 100.0 9.721 9.722 0.001 8 2 no 0.043 0 0
2 18 CYS QB 8 no 100.0 100.0 0.112 0.112 0.000 6 0 no 0.000 0 0
2 19 GLY QA 13 no 100.0 99.8 0.380 0.381 0.001 5 0 no 0.064 0 0
2 20 LYS QB 28 no 100.0 100.0 0.409 0.409 0.000 3 0 no 0.009 0 0
2 21 GLU QG 36 no 100.0 100.0 0.493 0.493 0.000 2 0 no 0.041 0 0
2 22 GLY QA 20 no 60.0 100.0 0.007 0.007 0.000 4 2 no 0.010 0 0
2 23 HIS QB 31 no 100.0 100.0 3.946 3.946 0.001 3 1 no 0.050 0 0
2 26 LYS QB 18 no 100.0 100.0 0.426 0.426 0.000 4 0 no 0.000 0 0
2 26 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 27 ASN QB 14 no 100.0 100.0 0.762 0.762 0.000 5 1 no 0.009 0 0
2 27 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 28 CYS QB 10 no 100.0 100.0 0.311 0.311 0.000 6 1 no 0.006 0 0
2 31 PRO QD 35 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.093 0 0
2 35 GLY QA 25 no 36.0 54.7 0.007 0.013 0.006 3 0 no 0.138 0 0
2 36 CYS QB 5 no 100.0 100.0 3.929 3.929 0.000 7 0 no 0.000 0 0
2 38 LYS QB 34 no 100.0 99.7 0.683 0.685 0.002 2 0 no 0.061 0 0
2 39 CYS QB 16 no 100.0 100.0 0.373 0.373 0.000 5 2 no 0.009 0 0
2 40 GLY QA 43 no 100.0 100.0 0.054 0.054 0.000 1 0 no 0.000 0 0
2 41 LYS QB 24 no 100.0 100.0 0.121 0.121 0.000 3 0 no 0.000 0 0
2 42 GLU QB 23 no 100.0 100.0 0.817 0.818 0.000 3 0 no 0.039 0 0
2 42 GLU QG 42 no 32.0 100.0 0.023 0.023 0.000 1 0 no 0.000 0 0
2 44 HIS QB 22 no 100.0 100.0 2.591 2.591 0.000 3 0 no 0.051 0 0
2 45 GLN QE 19 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.022 0 0
2 45 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
2 47 LYS QB 32 no 100.0 100.0 0.429 0.429 0.000 2 0 no 0.002 0 0
2 48 ASP QB 21 no 100.0 100.0 0.232 0.232 0.000 3 0 no 0.000 0 0
2 49 CYS QB 17 no 100.0 100.0 0.113 0.113 0.000 4 0 no 0.012 0 0
2 51 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
stop_
save_