NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509163 |
2yt9   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yt9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_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 0.017
_Stereo_assign_list.Total_e_high_states 84.637
_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 8 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.001 0 0
1 10 CYS QB 12 no 100.0 100.0 1.200 1.200 0.000 19 4 no 0.001 0 0
1 11 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 ILE QG 29 no 100.0 100.0 1.046 1.046 0.000 12 4 no 0.003 0 0
1 13 CYS QB 24 no 100.0 100.0 1.732 1.732 0.000 13 0 no 0.000 0 0
1 14 GLY QA 68 no 100.0 100.0 1.439 1.439 0.000 4 0 no 0.000 0 0
1 15 LYS QB 31 no 100.0 100.0 0.938 0.938 0.000 11 2 no 0.001 0 0
1 15 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 15 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 16 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 17 PHE QB 4 no 100.0 100.0 3.749 3.749 0.000 24 10 no 0.002 0 0
1 18 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 20 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 21 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 23 LEU QB 15 no 100.0 100.0 0.777 0.777 0.000 18 7 no 0.001 0 0
1 23 LEU QD 1 no 100.0 100.0 16.123 16.123 0.000 37 13 no 0.002 0 0
1 24 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 LYS QE 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 LYS QG 7 no 100.0 100.0 2.190 2.190 0.000 22 4 no 0.004 0 0
1 28 LEU QB 38 no 100.0 100.0 1.165 1.165 0.000 9 2 no 0.000 0 0
1 28 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 29 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 33 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.059 0 0
1 35 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QG 30 no 100.0 100.0 5.065 5.065 0.000 11 2 no 0.001 0 0
1 36 TYR QB 5 no 100.0 100.0 1.507 1.507 0.000 24 13 no 0.000 0 0
1 37 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 38 CYS QB 3 no 100.0 100.0 3.123 3.123 0.000 24 4 no 0.013 0 0
1 39 PRO QB 81 no 100.0 100.0 0.326 0.326 0.000 2 0 no 0.000 0 0
1 39 PRO QD 14 no 100.0 100.0 2.132 2.132 0.000 18 5 no 0.030 0 0
1 39 PRO QG 49 no 100.0 100.0 0.339 0.339 0.000 6 0 no 0.000 0 0
1 40 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
1 41 CYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QB 8 no 100.0 100.0 4.386 4.386 0.000 22 7 no 0.063 0 0
1 43 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.007 0 0
1 44 ARG QB 41 no 100.0 100.0 1.394 1.394 0.000 8 2 no 0.003 0 0
1 44 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.047 0 0
1 44 ARG QG 21 no 100.0 100.0 3.962 3.962 0.001 16 6 no 0.059 0 0
1 45 PHE QB 9 no 100.0 100.0 1.961 1.961 0.000 21 12 no 0.023 0 0
1 46 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 51 MET QB 16 no 100.0 100.0 4.898 4.898 0.000 18 8 no 0.012 0 0
1 51 MET QG 10 no 100.0 100.0 2.032 2.032 0.000 20 7 no 0.008 0 0
1 54 HIS QB 19 no 100.0 100.0 0.436 0.436 0.000 16 0 no 0.005 0 0
1 55 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.013 0 0
1 56 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 HIS QB 27 no 100.0 100.0 2.636 2.636 0.000 12 4 no 0.004 0 0
1 62 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 64 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QG 47 no 100.0 100.0 0.185 0.185 0.000 6 0 no 0.001 0 0
1 66 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 67 ILE QG 37 no 100.0 100.0 0.043 0.043 0.000 9 1 no 0.007 0 0
1 68 CYS QB 2 no 100.0 99.6 3.292 3.306 0.014 26 4 no 0.123 0 0
1 69 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 73 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 73 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 11 no 100.0 100.0 2.183 2.183 0.000 19 1 no 0.027 0 0
1 75 PHE QB 18 no 100.0 100.0 2.275 2.275 0.000 17 5 no 0.000 0 0
1 77 ARG QB 26 no 100.0 100.0 1.447 1.447 0.000 13 5 no 0.003 0 0
1 77 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 PRO QD 25 no 100.0 100.0 2.548 2.548 0.000 13 5 no 0.022 0 0
1 79 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 6 no 100.0 100.0 3.262 3.262 0.000 23 12 no 0.005 0 0
1 81 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 83 GLY QA 44 no 100.0 100.0 1.700 1.700 0.000 7 0 no 0.038 0 0
1 84 HIS QB 22 no 100.0 100.0 0.845 0.845 0.000 15 2 no 0.015 0 0
1 85 ILE QG 17 no 100.0 100.0 1.006 1.006 0.000 17 1 no 0.005 0 0
1 86 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLN QB 32 no 100.0 100.0 0.769 0.769 0.000 10 0 no 0.004 0 0
1 87 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 88 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 HIS QB 43 no 100.0 100.0 0.511 0.511 0.000 7 0 no 0.000 0 0
1 91 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, June 30, 2024 12:59:41 PM GMT (wattos1)