NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
405646 |
1x69   |
10240 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x69
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 0.006
_Stereo_assign_list.Total_e_high_states 184.132
_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 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 13 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 15 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 16 LEU QB 23 no 100.0 100.0 0.951 0.951 0.000 16 5 no 0.000 0 0
1 16 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 21 VAL QG 5 no 100.0 100.0 15.814 15.814 0.000 29 5 no 0.018 0 0
1 23 LEU QB 30 no 100.0 100.0 0.419 0.419 0.000 12 3 no 0.003 0 0
1 23 LEU QD 2 no 100.0 100.0 7.776 7.776 0.000 32 12 no 0.007 0 0
1 24 TYR QB 34 no 100.0 100.0 4.786 4.786 0.000 11 2 no 0.013 0 0
1 25 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 26 TYR QB 28 no 100.0 100.0 3.493 3.493 0.000 14 0 no 0.056 0 0
1 27 GLN QG 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 30 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 GLU QB 19 no 100.0 100.0 2.493 2.493 0.000 17 0 no 0.012 0 0
1 33 GLU QG 7 no 100.0 100.0 3.620 3.620 0.000 22 5 no 0.004 0 0
1 34 ILE QG 21 no 100.0 100.0 1.219 1.219 0.000 17 4 no 0.000 0 0
1 35 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 PHE QB 32 no 100.0 100.0 3.687 3.687 0.000 12 4 no 0.021 0 0
1 37 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QD 24 no 100.0 100.0 1.896 1.896 0.000 16 6 no 0.000 0 0
1 39 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.021 0 0
1 41 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 42 ILE QG 27 no 100.0 100.0 1.012 1.012 0.000 15 4 no 0.000 0 0
1 44 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 44 ASN QD 25 no 100.0 100.0 0.812 0.812 0.000 15 1 no 0.000 0 0
1 45 ILE QG 13 no 100.0 100.0 4.289 4.289 0.000 20 3 no 0.021 0 0
1 46 GLU QB 26 no 100.0 100.0 1.468 1.468 0.000 15 4 no 0.056 0 0
1 46 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 MET QB 42 no 100.0 100.0 2.905 2.905 0.000 7 0 no 0.008 0 0
1 47 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 48 ILE QG 43 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.134 0 0
1 51 GLY QA 36 no 100.0 100.0 1.051 1.051 0.000 9 0 no 0.004 0 0
1 53 TRP QB 12 no 100.0 100.0 3.712 3.712 0.000 20 1 no 0.002 0 0
1 54 ARG QB 9 no 100.0 100.0 3.390 3.390 0.000 21 5 no 0.015 0 0
1 54 ARG QG 17 no 100.0 100.0 2.067 2.067 0.000 19 5 no 0.000 0 0
1 55 GLY QA 8 no 100.0 100.0 1.636 1.636 0.000 21 5 no 0.025 0 0
1 56 VAL QG 4 no 100.0 100.0 25.931 25.931 0.000 31 10 no 0.004 0 0
1 57 CYS QB 6 no 100.0 100.0 3.709 3.709 0.000 23 4 no 0.014 0 0
1 58 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 58 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 59 GLY QA 55 no 100.0 100.0 0.324 0.324 0.000 4 2 no 0.000 0 0
1 60 ARG QB 37 no 100.0 100.0 1.402 1.402 0.000 8 2 no 0.000 0 0
1 60 ARG QD 46 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 60 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 61 TYR QB 31 no 100.0 100.0 0.756 0.756 0.000 12 4 no 0.040 0 0
1 62 GLY QA 22 no 100.0 100.0 2.919 2.919 0.000 16 2 no 0.016 0 0
1 63 LEU QB 16 no 100.0 100.0 5.131 5.131 0.000 20 7 no 0.006 0 0
1 63 LEU QD 3 no 100.0 100.0 32.250 32.250 0.000 31 10 no 0.013 0 0
1 64 PHE QB 11 no 100.0 100.0 1.447 1.447 0.000 21 10 no 0.001 0 0
1 65 PRO QB 33 no 100.0 100.0 1.754 1.754 0.000 11 1 no 0.002 0 0
1 65 PRO QD 15 no 100.0 100.0 2.125 2.125 0.000 20 5 no 0.019 0 0
1 65 PRO QG 20 no 100.0 100.0 2.215 2.215 0.000 17 4 no 0.001 0 0
1 67 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 68 TYR QB 10 no 100.0 100.0 2.596 2.596 0.000 21 9 no 0.013 0 0
1 69 VAL QG 1 no 100.0 100.0 23.444 23.444 0.000 36 5 no 0.004 0 0
1 70 GLU QB 18 no 100.0 100.0 1.907 1.907 0.000 18 7 no 0.007 0 0
1 70 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 71 LEU QB 35 no 100.0 100.0 0.663 0.663 0.000 10 4 no 0.000 0 0
1 71 LEU QD 14 no 100.0 100.0 7.058 7.058 0.000 20 4 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 6:10:17 PM GMT (wattos1)