NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
417917 |
2dod   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dod
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 0.003
_Stereo_assign_list.Total_e_high_states 215.459
_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 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 PRO QB 52 no 100.0 100.0 1.719 1.719 0.000 6 0 no 0.005 0 0
1 15 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 LEU QD 6 no 100.0 100.0 23.687 23.687 0.000 22 12 no 0.007 0 0
1 17 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 MET QB 54 no 100.0 100.0 1.474 1.474 0.000 6 2 no 0.000 0 0
1 20 MET QG 12 no 100.0 100.0 1.061 1.061 0.000 16 9 no 0.010 0 0
1 21 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 21 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLN QB 13 no 100.0 100.0 0.804 0.804 0.000 15 6 no 0.013 0 0
1 22 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 GLN QG 17 no 100.0 100.0 0.848 0.848 0.000 14 4 no 0.033 0 0
1 23 PHE QB 11 no 100.0 100.0 2.188 2.188 0.000 16 8 no 0.006 0 0
1 24 LYS QB 27 no 100.0 100.0 1.193 1.193 0.000 9 2 no 0.003 0 0
1 25 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 26 MET QB 25 no 100.0 100.0 0.847 0.847 0.000 10 2 no 0.018 0 0
1 26 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 LEU QB 9 no 100.0 100.0 1.926 1.926 0.000 19 7 no 0.005 0 0
1 27 LEU QD 3 no 100.0 100.0 23.575 23.575 0.000 38 9 no 0.005 0 0
1 28 LEU QB 41 no 100.0 100.0 0.728 0.728 0.000 7 3 no 0.000 0 0
1 28 LEU QD 18 no 100.0 100.0 5.596 5.596 0.000 14 5 no 0.000 0 0
1 29 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ARG QB 26 no 100.0 100.0 1.264 1.264 0.000 10 3 no 0.001 0 0
1 30 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 32 VAL QG 4 no 100.0 100.0 15.796 15.796 0.000 38 15 no 0.004 0 0
1 33 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 39 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 40 LYS QB 40 no 100.0 100.0 0.975 0.975 0.000 7 0 no 0.003 0 0
1 40 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 40 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 42 LEU QB 16 no 100.0 100.0 0.313 0.313 0.000 14 4 no 0.003 0 0
1 42 LEU QD 8 no 100.0 100.0 9.619 9.619 0.000 21 4 no 0.010 0 0
1 44 LYS QB 34 no 100.0 100.0 1.149 1.149 0.000 8 4 no 0.001 0 0
1 44 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 44 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 45 ILE QG 23 no 100.0 100.0 2.186 2.186 0.000 11 1 no 0.000 0 0
1 46 VAL QG 10 no 100.0 100.0 7.114 7.114 0.000 16 0 no 0.016 0 0
1 47 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.003 0 0
1 50 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TYR QB 15 no 100.0 100.0 1.400 1.400 0.000 14 1 no 0.001 0 0
1 52 LEU QB 56 no 100.0 100.0 1.728 1.728 0.000 6 3 no 0.002 0 0
1 52 LEU QD 19 no 100.0 100.0 7.516 7.516 0.000 13 4 no 0.003 0 0
1 53 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 LEU QD 5 no 100.0 100.0 33.249 33.249 0.000 25 10 no 0.013 0 0
1 54 LEU QB 21 no 100.0 100.0 1.130 1.130 0.000 12 6 no 0.017 0 0
1 54 LEU QD 1 no 100.0 100.0 15.748 15.748 0.000 43 21 no 0.024 0 0
1 55 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QB 14 no 100.0 100.0 2.061 2.061 0.000 15 8 no 0.011 0 0
1 58 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.038 0 0
1 59 ARG QB 24 no 100.0 100.0 0.991 0.991 0.000 10 0 no 0.000 0 0
1 59 ARG QG 22 no 100.0 100.0 1.335 1.335 0.000 11 0 no 0.016 0 0
1 60 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 60 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 61 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 VAL QG 2 no 100.0 100.0 36.909 36.909 0.000 41 19 no 0.013 0 0
1 64 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 66 TYR QB 20 no 100.0 100.0 0.782 0.782 0.000 13 5 no 0.000 0 0
1 67 VAL QG 7 no 100.0 100.0 8.543 8.543 0.000 21 1 no 0.007 0 0
1 68 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 70 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0
1 70 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 72 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QB 75 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.075 0 0
1 74 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QG 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 8, 2024 8:35:47 PM GMT (wattos1)