NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
416524 |
2djt   |
10259 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2djt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 294.997
_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 12 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 13 PHE QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 20 no 100.0 100.0 8.359 8.359 0.000 15 3 no 0.003 0 0
1 16 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 9 no 100.0 100.0 3.016 3.016 0.000 21 9 no 0.000 0 0
1 17 LEU QD 2 no 100.0 100.0 10.086 10.086 0.000 29 11 no 0.001 0 0
1 18 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.056 0 0
1 20 GLY QA 81 no 100.0 100.0 0.661 0.661 0.000 3 2 no 0.000 0 0
1 24 PHE QB 18 no 100.0 100.0 3.211 3.211 0.000 16 9 no 0.001 0 0
1 25 GLY QA 24 no 100.0 100.0 1.883 1.883 0.000 15 10 no 0.002 0 0
1 26 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 LEU QD 13 no 100.0 100.0 19.859 19.859 0.000 17 3 no 0.000 0 0
1 28 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 LEU QD 10 no 100.0 100.0 17.958 17.958 0.000 19 4 no 0.000 0 0
1 29 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 30 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLY QA 32 no 100.0 100.0 1.513 1.513 0.000 11 6 no 0.000 0 0
1 32 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PRO QB 60 no 100.0 100.0 1.404 1.404 0.000 6 2 no 0.005 0 0
1 39 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 40 LEU QB 31 no 100.0 100.0 2.221 2.221 0.000 12 5 no 0.003 0 0
1 40 LEU QD 7 no 100.0 100.0 11.352 11.352 0.000 23 9 no 0.000 0 0
1 42 VAL QG 8 no 100.0 100.0 20.365 20.365 0.000 22 3 no 0.001 0 0
1 43 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 44 GLY QA 45 no 100.0 100.0 1.358 1.358 0.000 8 1 no 0.000 0 0
1 45 LEU QB 23 no 100.0 100.0 3.587 3.587 0.000 15 7 no 0.000 0 0
1 45 LEU QD 17 no 100.0 100.0 2.660 2.660 0.000 16 6 no 0.000 0 0
1 46 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 47 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 50 PRO QB 28 no 100.0 100.0 1.627 1.627 0.000 13 6 no 0.000 0 0
1 50 PRO QD 26 no 100.0 100.0 1.078 1.078 0.000 13 5 no 0.002 0 0
1 50 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 52 GLN QB 21 no 100.0 100.0 4.242 4.242 0.000 15 5 no 0.000 0 0
1 52 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 53 ARG QB 38 no 100.0 100.0 1.861 1.861 0.000 9 1 no 0.000 0 0
1 53 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 57 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 57 LEU QD 22 no 100.0 100.0 14.012 14.012 0.000 15 6 no 0.000 0 0
1 58 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLY QA 70 no 100.0 100.0 0.177 0.177 0.000 5 0 no 0.000 0 0
1 61 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 62 LEU QB 12 no 100.0 100.0 4.634 4.634 0.000 18 7 no 0.000 0 0
1 62 LEU QD 3 no 100.0 100.0 26.087 26.087 0.000 28 14 no 0.001 0 0
1 63 VAL QG 11 no 100.0 100.0 32.804 32.804 0.000 18 0 no 0.009 0 0
1 64 LEU QB 25 no 100.0 100.0 1.735 1.735 0.000 14 4 no 0.000 0 0
1 64 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 HIS QB 19 no 100.0 100.0 0.873 0.873 0.000 15 3 no 0.000 0 0
1 66 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 67 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 69 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 16 no 100.0 100.0 2.843 2.843 0.000 16 5 no 0.002 0 0
1 74 LEU QD 4 no 100.0 100.0 15.286 15.286 0.000 25 8 no 0.000 0 0
1 76 HIS QB 40 no 100.0 100.0 1.652 1.652 0.000 9 4 no 0.000 0 0
1 78 GLN QB 15 no 100.0 100.0 0.866 0.866 0.000 16 5 no 0.001 0 0
1 78 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 ARG QB 37 no 100.0 100.0 0.825 0.825 0.000 9 0 no 0.000 0 0
1 82 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 88 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 90 LEU QD 6 no 100.0 100.0 5.066 5.066 0.000 24 8 no 0.000 0 0
1 92 LEU QB 27 no 100.0 100.0 0.877 0.877 0.000 13 6 no 0.000 0 0
1 92 LEU QD 5 no 100.0 100.0 28.897 28.897 0.000 24 7 no 0.006 0 0
1 93 VAL QG 1 no 100.0 100.0 34.821 34.821 0.000 36 9 no 0.007 0 0
1 94 ILE QG 39 no 100.0 100.0 0.827 0.827 0.000 9 2 no 0.000 0 0
1 95 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QG 56 no 100.0 100.0 3.191 3.191 0.000 6 2 no 0.027 0 0
1 96 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
1 97 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 97 PRO QD 14 no 100.0 100.0 1.223 1.223 0.000 16 5 no 0.004 0 0
1 97 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 98 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 1:34:26 AM GMT (wattos1)