NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
516304 |
1e8l   |
1093 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e8l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 50
_Stereo_assign_list.Total_e_low_states 0.887
_Stereo_assign_list.Total_e_high_states 25.926
_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 VAL QG 2 no 100.0 99.1 0.122 0.123 0.001 22 5 no 0.114 0 0
1 3 PHE QB 3 no 100.0 100.0 1.022 1.023 0.001 19 6 no 0.053 0 0
1 6 CYS QB 4 no 100.0 98.8 3.978 4.026 0.048 15 1 no 0.235 0 0
1 8 LEU QB 27 no 100.0 92.5 0.000 0.000 0.000 7 3 no 0.053 0 0
1 12 MET QB 14 no 100.0 99.9 0.033 0.033 0.000 9 1 no 0.298 0 0
1 15 HIS QB 10 no 100.0 99.8 2.657 2.662 0.005 11 4 no 0.130 0 0
1 17 LEU QB 33 no 100.0 100.0 1.139 1.139 0.000 5 1 no 0.000 0 0
1 18 ASP QB 12 no 100.0 94.4 0.125 0.133 0.007 10 0 no 0.215 0 0
1 20 TYR QB 5 no 100.0 99.8 0.280 0.280 0.001 12 0 no 0.059 0 0
1 23 TYR QB 21 no 100.0 99.6 0.002 0.002 0.000 8 0 no 0.080 0 0
1 24 SER QB 37 no 100.0 100.0 0.368 0.368 0.000 4 0 no 0.018 0 0
1 27 ASN QB 7 no 100.0 100.0 3.325 3.326 0.001 11 0 no 0.031 0 0
1 28 TRP QB 38 no 100.0 0.0 0.000 0.053 0.053 3 1 no 0.414 0 0
1 29 VAL QG 6 no 100.0 100.0 1.647 1.647 0.000 12 1 no 0.000 0 0
1 30 CYS QB 20 no 100.0 100.0 0.488 0.488 0.000 8 0 no 0.000 0 0
1 33 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 34 PHE QB 30 no 100.0 36.9 0.095 0.258 0.163 6 0 no 0.405 0 0
1 36 SER QB 18 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.137 0 0
1 38 PHE QB 15 no 70.0 99.2 0.491 0.494 0.004 9 5 no 0.104 0 0
1 39 ASN QB 9 no 100.0 99.9 0.420 0.421 0.000 11 3 no 0.053 0 0
1 41 GLN QB 32 no 100.0 95.3 1.524 1.598 0.074 5 0 no 0.368 0 0
1 46 ASN QB 17 no 100.0 100.0 0.515 0.516 0.000 8 0 no 0.018 0 0
1 48 ASP QB 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.041 0 0
1 50 SER QB 44 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.039 0 0
1 52 ASP QB 31 no 100.0 100.0 0.732 0.732 0.000 5 0 no 0.002 0 0
1 53 TYR QB 16 no 100.0 99.4 1.001 1.006 0.006 8 0 no 0.137 0 0
1 59 ASN QB 25 no 100.0 99.9 1.483 1.485 0.002 7 0 no 0.069 0 0
1 61 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 CYS QB 42 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.228 0 0
1 66 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.021 0 0
1 75 LEU QB 13 no 100.0 98.8 0.141 0.142 0.002 9 0 no 0.089 0 0
1 80 CYS QB 26 no 82.0 100.0 0.372 0.372 0.000 7 2 no 0.007 0 0
1 84 LEU QB 41 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.089 0 0
1 87 ASP QB 24 no 100.0 0.4 0.000 0.043 0.043 7 0 no 0.186 0 0
1 92 VAL QG 1 no 100.0 97.3 2.346 2.411 0.064 22 4 no 0.334 0 0
1 93 ASN QB 23 no 100.0 73.1 0.307 0.420 0.113 7 0 no 0.340 0 0
1 94 CYS QB 36 no 100.0 100.0 0.277 0.277 0.000 4 0 no 0.000 0 0
1 106 ASN QB 35 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.243 0 0
1 111 TRP QB 22 no 100.0 0.0 0.000 0.021 0.021 7 0 no 0.276 0 0
1 114 ARG QB 40 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.233 0 0
1 116 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ASP QB 28 no 100.0 0.0 0.000 0.189 0.189 6 0 no 0.421 0 0
1 123 TRP QB 11 no 2.0 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 127 CYS QB 8 yes 100.0 85.4 0.147 0.173 0.025 11 1 no 0.166 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 9:00:38 AM GMT (wattos1)