NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
597529 |
2n88   |
25837 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n88
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 9.5
_Stereo_assign_list.Model_count 9
_Stereo_assign_list.Total_e_low_states 6.526
_Stereo_assign_list.Total_e_high_states 48.063
_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 4 TYR QB 32 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0
1 9 SER QB 25 no 100.0 0.0 0.000 0.501 0.501 6 2 no 0.069 0 0
1 10 VAL QG 5 no 100.0 99.9 3.356 3.359 0.003 17 6 no 0.109 0 0
1 11 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 8 no 100.0 99.8 1.486 1.489 0.003 13 4 no 0.072 0 0
1 13 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QB 18 no 100.0 99.6 1.117 1.121 0.004 8 2 no 0.128 0 0
1 14 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 23 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.184 0 0
1 24 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 LEU QB 6 no 100.0 0.0 0.000 0.013 0.013 16 8 no 0.155 0 0
1 25 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.054 0 0
1 26 VAL QG 4 no 100.0 99.7 0.395 0.397 0.001 20 4 no 0.051 0 0
1 27 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 TRP QB 9 no 100.0 99.6 0.910 0.913 0.003 12 0 no 0.113 0 0
1 36 TRP QB 21 no 100.0 100.0 0.487 0.487 0.000 7 0 no 0.000 0 0
1 37 GLU QB 12 no 88.9 94.5 0.384 0.407 0.022 11 7 no 0.449 0 0
1 37 GLU QG 7 no 88.9 95.9 0.898 0.937 0.039 15 4 no 0.421 0 0
1 39 GLN QB 15 no 100.0 99.7 1.528 1.532 0.005 9 1 no 0.194 0 0
1 41 ASN QB 13 no 100.0 99.9 1.609 1.610 0.001 10 1 no 0.071 0 0
1 41 ASN QD 19 no 100.0 99.3 3.527 3.552 0.025 8 4 no 0.449 0 0
1 42 VAL QG 2 no 100.0 99.7 3.164 3.173 0.009 24 10 no 0.108 0 0
1 43 ASP QB 24 no 100.0 0.0 0.000 0.197 0.197 6 2 no 0.000 0 0
1 46 LEU QB 10 no 88.9 78.5 3.822 4.870 1.048 12 4 yes 1.785 4 6
1 46 LEU QD 3 no 88.9 94.1 9.995 10.617 0.622 22 4 yes 1.332 2 5
1 47 VAL QG 1 no 44.4 44.2 2.413 5.459 3.046 26 3 yes 1.511 11 22
1 48 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 16 no 88.9 93.1 2.949 3.167 0.218 8 0 yes 1.039 1 2
1 50 TYR QB 14 no 100.0 100.0 1.020 1.020 0.000 10 2 no 0.000 0 0
1 51 GLN QB 26 no 100.0 99.8 1.430 1.432 0.002 5 0 no 0.103 0 0
1 51 GLN QG 17 no 100.0 0.0 0.000 0.738 0.738 8 2 no 0.030 0 0
1 52 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QE 22 no 100.0 99.9 1.046 1.046 0.001 6 0 no 0.051 0 0
1 54 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 MET QB 34 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.124 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, June 12, 2024 5:16:48 AM GMT (wattos1)