NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415613 |
2dbk   |
10301 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dbk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 0.000
_Stereo_assign_list.Total_e_high_states 184.020
_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 9 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 VAL QG 15 no 100.0 100.0 7.890 7.890 0.000 12 3 no 0.000 0 0
1 18 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 22 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 24 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 25 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 27 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 31 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 32 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 35 LEU QB 13 no 100.0 100.0 0.979 0.979 0.000 15 8 no 0.000 0 0
1 35 LEU QD 2 no 100.0 100.0 13.172 13.172 0.000 34 9 no 0.011 0 0
1 37 LEU QB 12 no 100.0 100.0 1.251 1.251 0.000 15 6 no 0.001 0 0
1 37 LEU QD 5 no 100.0 100.0 22.466 22.466 0.000 28 16 no 0.003 0 0
1 38 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ASP QB 11 no 100.0 100.0 1.517 1.517 0.000 16 7 no 0.003 0 0
1 42 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 VAL QG 3 no 100.0 100.0 39.599 39.599 0.000 30 9 no 0.002 0 0
1 44 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 VAL QG 1 no 100.0 100.0 23.151 23.151 0.000 36 9 no 0.004 0 0
1 47 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 MET QB 55 no 100.0 100.0 0.605 0.605 0.000 3 0 no 0.000 0 0
1 48 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.036 0 0
1 51 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 52 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 54 TRP QB 20 no 100.0 100.0 1.534 1.534 0.000 10 1 no 0.005 0 0
1 55 GLU QB 17 no 100.0 100.0 2.462 2.462 0.000 11 3 no 0.003 0 0
1 55 GLU QG 34 no 100.0 100.0 0.710 0.710 0.000 6 2 no 0.000 0 0
1 56 GLY QA 10 no 100.0 100.0 3.598 3.598 0.000 16 5 no 0.003 0 0
1 57 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.005 0 0
1 58 VAL QG 4 no 100.0 100.0 19.553 19.553 0.000 30 12 no 0.007 0 0
1 59 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 61 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 62 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 62 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 GLY QA 14 no 100.0 100.0 1.484 1.484 0.000 15 9 no 0.000 0 0
1 64 LEU QB 9 no 100.0 100.0 2.048 2.048 0.000 17 6 no 0.000 0 0
1 64 LEU QD 7 no 100.0 100.0 28.260 28.260 0.000 27 10 no 0.004 0 0
1 65 PHE QB 16 no 100.0 100.0 0.866 0.866 0.000 12 10 no 0.000 0 0
1 66 PRO QD 25 no 100.0 100.0 1.631 1.631 0.000 8 4 no 0.002 0 0
1 69 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 VAL QG 6 no 100.0 100.0 11.242 11.242 0.000 27 3 no 0.002 0 0
1 71 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 73 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 74 ASP QB 60 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 75 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 76 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 5:32:58 AM GMT (wattos1)