Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
404030 | 1wxn RC | 6467 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wxn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.6
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.8
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 0.562
_Stereo_assign_list.Total_e_high_states 7.747
_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 GLY QA 31 no 44.0 95.9 0.034 0.035 0.001 6 0 no 0.131 0 0
1 4 CYS QB 27 no 52.0 71.6 0.031 0.044 0.012 7 0 no 0.211 0 0
1 5 SER QB 30 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.155 0 0
1 6 CYS QB 26 no 92.0 91.6 0.025 0.028 0.002 7 0 no 0.241 0 0
1 7 GLY QA 33 yes 100.0 100.0 0.811 0.811 0.000 5 0 no 0.000 0 0
1 8 ASN QB 32 no 40.0 7.8 0.001 0.010 0.009 6 2 no 0.240 0 0
1 8 ASN QD 36 no 28.0 100.0 0.013 0.013 0.000 3 2 no 0.000 0 0
1 9 SER QB 23 no 84.0 45.7 0.008 0.017 0.009 8 0 no 0.382 0 0
1 10 LYS QB 2 no 72.0 53.2 0.250 0.470 0.220 17 4 yes 1.139 2 8
1 10 LYS QG 7 no 64.0 48.8 0.036 0.075 0.038 13 4 no 0.797 0 1
1 11 GLY QA 25 no 100.0 92.8 0.020 0.021 0.002 7 0 no 0.368 0 0
1 13 TYR QB 22 no 100.0 100.0 0.910 0.910 0.000 8 0 no 0.026 0 0
1 14 TRP QB 18 no 100.0 100.0 0.958 0.958 0.000 10 0 no 0.000 0 0
1 15 PHE QB 15 no 100.0 99.5 0.256 0.257 0.001 11 0 no 0.103 0 0
1 16 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 17 ARG QB 6 no 88.0 94.8 0.296 0.313 0.016 13 4 no 0.626 0 1
1 17 ARG QD 11 no 84.0 70.0 0.015 0.022 0.007 12 4 no 0.365 0 0
1 18 PRO QD 17 no 36.0 100.0 0.008 0.008 0.000 10 0 no 0.000 0 0
1 21 PRO QB 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 21 PRO QD 3 yes 100.0 99.8 0.166 0.166 0.000 15 8 no 0.058 0 0
1 21 PRO QG 13 no 76.0 97.1 0.523 0.539 0.015 12 8 no 0.395 0 0
1 23 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 ARG QD 5 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 24 ARG QG 4 no 40.0 78.2 0.064 0.082 0.018 14 4 no 0.347 0 0
1 25 GLY QA 35 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.140 0 0
1 26 TYR QB 16 no 100.0 99.9 1.941 1.944 0.002 10 0 no 0.139 0 0
1 28 GLY QA 34 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.176 0 0
1 29 SER QB 28 no 88.0 70.7 0.074 0.105 0.031 6 0 no 0.457 0 0
1 30 CYS QB 21 no 88.0 100.0 0.122 0.122 0.000 8 0 no 0.000 0 0
1 32 TYR QB 10 no 4.0 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 34 LEU QD 1 no 68.0 64.5 0.264 0.410 0.146 17 0 no 0.868 0 6
1 37 CYS QB 19 no 72.0 79.2 0.110 0.139 0.029 9 0 no 0.292 0 0
1 38 CYS QB 9 no 100.0 99.9 0.142 0.142 0.000 12 0 no 0.033 0 0
1 40 PRO QB 12 no 100.0 99.7 0.088 0.088 0.000 12 8 no 0.082 0 0
1 40 PRO QD 8 no 100.0 100.0 0.012 0.012 0.000 13 8 no 0.320 0 0
1 40 PRO QG 24 no 56.0 100.0 0.000 0.000 0.000 8 8 no 0.000 0 0
stop_
save_