NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
611512 |
2n9k   |
25909 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n9k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_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 20
_Stereo_assign_list.Total_e_low_states 0.206
_Stereo_assign_list.Total_e_high_states 193.234
_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 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 30 no 100.0 99.8 0.725 0.727 0.002 9 0 no 0.081 0 0
1 2 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 4 TYR QB 17 no 100.0 99.7 1.300 1.303 0.004 15 0 no 0.067 0 0
1 5 LYS QB 5 no 100.0 99.9 2.813 2.815 0.002 24 4 no 0.072 0 0
1 5 LYS QE 33 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.069 0 0
1 5 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0
1 6 LEU QB 14 no 100.0 99.9 4.322 4.327 0.005 18 5 no 0.066 0 0
1 6 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 7 ILE QG 40 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.059 0 0
1 8 LEU QB 6 no 100.0 99.8 2.192 2.197 0.005 23 8 no 0.067 0 0
1 8 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 9 ASN QB 11 no 100.0 99.8 1.264 1.267 0.003 21 4 no 0.066 0 0
1 9 ASN QD 10 no 100.0 99.8 7.179 7.193 0.014 21 4 no 0.086 0 0
1 10 GLY QA 9 no 100.0 99.9 5.697 5.701 0.004 22 8 no 0.085 0 0
1 13 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.076 0 0
1 14 LYS QB 25 no 100.0 99.9 5.062 5.066 0.004 12 2 no 0.074 0 0
1 14 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 14 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 22 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 28 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.020 0 0
1 29 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 30 VAL QG 28 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.103 0 0
1 31 PHE QB 8 no 100.0 100.0 5.138 5.138 0.001 22 5 no 0.050 0 0
1 32 LYS QB 26 no 100.0 99.8 1.453 1.456 0.003 12 3 no 0.056 0 0
1 32 LYS QD 21 no 100.0 99.7 1.972 1.979 0.007 14 4 no 0.078 0 0
1 32 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 LYS QG 7 no 100.0 99.8 4.381 4.388 0.007 22 3 no 0.071 0 0
1 33 GLN QE 24 no 100.0 99.9 4.673 4.678 0.004 12 1 no 0.071 0 0
1 36 ASN QD 16 no 100.0 99.9 2.517 2.520 0.004 17 4 no 0.075 0 0
1 37 ASP QB 13 no 100.0 99.7 2.745 2.752 0.007 19 7 no 0.077 0 0
1 38 ASN QB 41 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.064 0 0
1 38 ASN QD 3 no 100.0 99.8 9.754 9.771 0.017 33 6 no 0.103 0 0
1 39 GLY QA 43 no 100.0 99.5 1.107 1.112 0.005 5 1 no 0.073 0 0
1 40 VAL QG 2 no 100.0 100.0 48.827 48.848 0.021 53 17 no 0.101 0 0
1 41 ASP QB 35 no 100.0 99.0 0.686 0.693 0.007 7 0 no 0.072 0 0
1 42 GLY QA 15 no 100.0 99.9 3.739 3.743 0.004 18 6 no 0.078 0 0
1 43 GLU QB 20 no 100.0 99.7 0.736 0.739 0.003 14 1 no 0.061 0 0
1 43 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 44 TRP QB 37 no 100.0 99.9 2.263 2.266 0.003 6 0 no 0.067 0 0
1 46 TYR QB 31 no 100.0 100.0 1.715 1.715 0.000 8 0 no 0.049 0 0
1 47 ASP QB 18 no 100.0 99.8 1.368 1.371 0.002 14 0 no 0.070 0 0
1 48 ASP QB 36 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.077 0 0
1 51 LYS QD 34 no 75.0 99.5 0.497 0.500 0.002 7 0 no 0.069 0 0
1 51 LYS QG 23 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.073 0 0
1 53 PHE QB 22 no 100.0 99.9 3.513 3.517 0.003 12 0 no 0.100 0 0
1 55 VAL QG 1 no 100.0 100.0 62.728 62.757 0.029 60 10 no 0.102 0 0
1 57 GLU QB 4 no 100.0 99.5 2.662 2.675 0.014 26 9 no 0.085 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, July 7, 2024 3:08:17 AM GMT (wattos1)