NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447014 |
2koe   |
16504 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2koe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 18
_Stereo_assign_list.Total_e_low_states 0.608
_Stereo_assign_list.Total_e_high_states 60.585
_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 22 no 44.4 98.7 0.011 0.012 0.000 18 2 no 0.033 0 0
1 3 PHE QB 14 no 38.9 89.7 0.008 0.009 0.001 21 0 no 0.077 0 0
1 5 PHE QB 13 no 100.0 99.9 1.976 1.978 0.001 23 5 no 0.072 0 0
1 7 SER QB 32 no 100.0 99.7 1.406 1.410 0.004 15 4 no 0.083 0 0
1 8 MET QB 6 no 100.0 99.7 1.478 1.481 0.004 29 14 no 0.093 0 0
1 8 MET QG 7 no 100.0 99.9 3.950 3.956 0.006 27 11 no 0.139 0 0
1 9 LEU QB 10 no 100.0 99.7 3.606 3.616 0.009 24 7 no 0.100 0 0
1 10 CYS QB 41 no 66.7 99.7 0.258 0.258 0.001 7 2 no 0.060 0 0
1 11 LEU QB 31 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.083 0 0
1 12 LEU QB 28 no 94.4 99.5 1.913 1.922 0.009 17 10 no 0.123 0 0
1 13 ASN QB 20 no 100.0 0.0 0.000 0.020 0.020 20 12 no 0.249 0 0
1 13 ASN QD 11 no 100.0 98.0 1.687 1.720 0.034 24 8 no 0.384 0 0
1 14 SER QB 46 no 22.2 85.2 0.073 0.086 0.013 6 2 no 0.249 0 0
1 16 VAL QG 15 no 88.9 98.9 0.189 0.191 0.002 21 2 no 0.130 0 0
1 17 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 ASN QD 2 no 100.0 99.6 5.497 5.518 0.021 32 10 no 0.232 0 0
1 18 PRO QB 42 no 100.0 99.9 1.170 1.171 0.001 7 4 no 0.101 0 0
1 18 PRO QD 33 no 88.9 99.5 1.210 1.217 0.006 14 7 no 0.120 0 0
1 18 PRO QG 19 no 100.0 97.3 0.483 0.497 0.014 20 11 no 0.164 0 0
1 19 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 48 no 11.1 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 21 TYR QB 29 no 0.0 0.0 0.000 0.020 0.020 16 6 no 0.211 0 0
1 23 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 23 LEU QD 18 no 22.2 96.2 0.014 0.015 0.001 20 6 no 0.101 0 0
1 24 ARG QB 43 no 55.6 98.9 0.055 0.056 0.001 7 5 no 0.076 0 0
1 24 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.008 0 0
1 24 ARG QG 38 no 27.8 96.7 0.097 0.100 0.003 11 6 no 0.175 0 0
1 25 SER QB 23 no 100.0 99.6 1.410 1.417 0.006 18 6 no 0.175 0 0
1 26 LYS QB 40 no 27.8 92.4 0.024 0.026 0.002 9 6 no 0.129 0 0
1 26 LYS QD 8 no 88.9 99.9 1.279 1.280 0.001 27 12 no 0.052 0 0
1 26 LYS QE 47 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.162 0 0
1 26 LYS QG 5 no 100.0 99.2 1.393 1.404 0.011 30 18 no 0.183 0 0
1 27 ASP QB 16 no 100.0 99.7 2.263 2.271 0.008 21 6 no 0.143 0 0
1 28 LEU QB 26 no 100.0 100.0 1.193 1.193 0.000 17 5 no 0.053 0 0
1 29 ARG QB 12 no 94.4 95.1 0.238 0.250 0.012 24 12 no 0.174 0 0
1 29 ARG QD 30 no 88.9 99.0 0.857 0.865 0.008 16 8 no 0.183 0 0
1 29 ARG QG 44 no 100.0 0.0 0.000 0.002 0.002 7 6 no 0.116 0 0
1 30 HIS QB 21 no 100.0 99.6 3.653 3.666 0.013 19 5 no 0.201 0 0
1 32 PHE QB 1 no 100.0 96.5 2.289 2.372 0.083 38 8 no 0.359 0 0
1 33 ARG QB 36 no 100.0 99.3 1.050 1.057 0.007 13 7 no 0.154 0 0
1 33 ARG QG 24 no 100.0 97.9 0.816 0.834 0.017 18 7 no 0.232 0 0
1 34 SER QB 25 no 100.0 98.9 2.179 2.204 0.025 17 4 no 0.251 0 0
1 35 MET QB 9 no 100.0 99.2 6.684 6.736 0.052 26 10 no 0.359 0 0
1 35 MET QG 27 no 55.6 98.1 0.126 0.128 0.002 17 7 no 0.103 0 0
1 36 PHE QB 4 no 100.0 99.7 2.336 2.344 0.008 30 7 no 0.171 0 0
1 37 PRO QB 37 no 100.0 99.9 2.613 2.616 0.003 13 8 no 0.127 0 0
1 37 PRO QD 3 no 100.0 99.7 0.470 0.471 0.001 31 12 no 0.105 0 0
1 37 PRO QG 17 no 100.0 79.1 0.312 0.394 0.083 21 11 no 0.346 0 0
1 38 SER QB 34 no 100.0 97.9 3.709 3.790 0.081 13 3 no 0.346 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 1:58:06 AM GMT (wattos1)