NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650315 |
6sab   |
34418 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6sab
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 21.3
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 21.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 13.352
_Stereo_assign_list.Total_e_high_states 40.969
_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 GLN QE 41 no 70.0 38.7 0.119 0.307 0.188 2 0 yes 0.910 0 5
1 3 ASP QB 31 yes 90.0 99.2 0.972 0.979 0.008 10 2 no 0.114 0 0
1 4 MET QB 28 no 70.0 81.0 0.340 0.419 0.080 12 6 yes 0.901 0 6
1 4 MET QG 27 no 60.0 2.9 0.007 0.239 0.232 14 9 yes 1.108 1 3
1 5 ARG QB 24 no 50.0 12.3 0.025 0.200 0.176 15 8 yes 0.647 0 5
1 5 ARG QD 26 no 70.0 73.7 0.083 0.112 0.029 14 5 no 0.505 0 1
1 6 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 SER QB 33 no 80.0 63.2 0.082 0.130 0.048 9 1 no 0.472 0 0
1 10 VAL QG 5 no 50.0 43.8 1.939 4.431 2.492 25 8 yes 1.888 10 23
1 11 GLU QB 13 no 80.0 73.3 0.237 0.323 0.086 17 3 no 0.186 0 0
1 11 GLU QG 18 no 80.0 74.9 2.621 3.501 0.880 16 6 no 0.412 0 0
1 12 CYS QB 11 yes 80.0 60.4 0.569 0.943 0.373 20 8 no 0.569 0 1
1 13 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 13 LYS QG 10 no 100.0 98.4 0.832 0.845 0.014 20 4 no 0.263 0 0
1 14 GLN QE 15 no 100.0 94.2 1.595 1.693 0.098 17 12 no 0.612 0 1
1 14 GLN QG 25 no 70.0 30.3 0.043 0.143 0.100 15 10 no 0.267 0 0
1 15 LYS QB 12 no 100.0 97.4 1.449 1.487 0.038 20 9 no 0.243 0 0
1 15 LYS QD 42 no 100.0 96.5 0.002 0.002 0.000 2 1 no 0.104 0 0
1 15 LYS QG 17 no 70.0 42.5 0.131 0.307 0.177 16 6 no 0.899 0 2
1 16 CYS QB 1 yes 90.0 47.7 2.342 4.909 2.567 40 16 yes 1.649 8 11
1 17 LEU QB 14 yes 100.0 99.6 0.656 0.659 0.003 17 6 no 0.123 0 0
1 17 LEU QD 3 no 80.0 77.4 5.118 6.614 1.496 36 14 yes 1.732 4 10
1 18 LYS QB 38 no 90.0 87.4 0.038 0.044 0.006 3 2 no 0.612 0 1
1 18 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LYS QG 34 no 70.0 83.1 0.028 0.033 0.006 8 4 no 0.238 0 0
1 20 ILE QG 4 yes 100.0 99.6 0.599 0.601 0.002 28 11 no 0.000 0 0
1 21 GLY QA 21 yes 100.0 98.7 0.134 0.135 0.002 15 4 no 0.000 0 0
1 22 SER QB 2 no 60.0 35.5 0.814 2.292 1.479 36 13 yes 1.184 6 15
1 23 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 20 1 no 0.000 0 0
1 24 PHE QB 22 yes 100.0 99.9 0.376 0.376 0.000 15 6 no 0.045 0 0
1 25 GLY QA 23 yes 100.0 98.1 1.834 1.870 0.036 15 7 no 0.231 0 0
1 26 LYS QD 36 no 60.0 34.7 0.052 0.149 0.097 6 4 no 0.336 0 0
1 27 CYS QB 29 no 50.0 6.8 0.022 0.328 0.306 11 2 yes 0.933 0 5
1 28 MET QB 16 no 100.0 100.0 0.728 0.728 0.000 16 6 no 0.055 0 0
1 28 MET QG 8 yes 90.0 57.2 0.117 0.205 0.088 21 7 no 0.393 0 0
1 29 ASN QB 30 no 100.0 98.7 0.041 0.041 0.001 11 5 no 0.305 0 0
1 29 ASN QD 32 no 40.0 99.0 0.106 0.107 0.001 10 7 no 0.087 0 0
1 30 LYS QB 20 no 100.0 100.0 0.042 0.042 0.000 15 4 no 0.469 0 0
1 30 LYS QD 35 no 20.0 39.0 0.008 0.020 0.012 8 7 no 0.290 0 0
1 30 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 31 LYS QD 39 no 50.0 46.1 0.010 0.023 0.012 3 3 no 0.290 0 0
1 31 LYS QE 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 CYS QB 7 no 100.0 94.5 0.157 0.166 0.009 21 7 no 0.125 0 0
1 33 LYS QB 19 no 60.0 17.0 0.405 2.375 1.970 15 4 yes 1.536 9 12
1 33 LYS QD 37 yes 80.0 90.6 0.224 0.247 0.023 6 5 no 0.336 0 0
1 34 CYS QB 6 no 90.0 92.6 2.722 2.940 0.218 25 16 no 0.475 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 9:19:40 AM GMT (wattos1)