NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439355 |
2k6n   |
15874 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k6n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 1
_Stereo_assign_list.Total_e_low_states 0.183
_Stereo_assign_list.Total_e_high_states 52.208
_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 4 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 CYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 11 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 11 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.013 0 0
1 11 PRO QG 74 no 100.0 99.1 0.706 0.712 0.006 6 3 no 0.080 0 0
1 12 LEU QB 51 no 100.0 99.7 0.415 0.416 0.001 10 2 no 0.034 0 0
1 12 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 14 ASP QB 45 no 100.0 99.1 1.058 1.067 0.009 11 0 no 0.078 0 0
1 15 LEU QB 53 no 100.0 100.0 0.024 0.024 0.000 10 4 no 0.000 0 0
1 15 LEU QD 2 no 100.0 99.7 1.168 1.171 0.004 35 15 no 0.059 0 0
1 16 LEU QD 19 no 100.0 99.8 2.313 2.319 0.005 16 2 no 0.072 0 0
1 18 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 18 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.000 0 0
1 18 ARG QG 69 no 100.0 99.9 4.914 4.919 0.005 7 4 no 0.062 0 0
1 19 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 19 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 10 9 no 0.000 0 0
1 19 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 20 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 20 LEU QD 27 no 100.0 100.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 21 PRO QB 18 no 100.0 0.0 0.000 0.002 0.002 17 10 no 0.050 0 0
1 21 PRO QD 6 no 100.0 83.0 0.208 0.250 0.042 23 17 no 0.206 0 0
1 21 PRO QG 15 no 100.0 100.0 0.157 0.157 0.000 17 7 no 0.000 0 0
1 22 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 23 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 3 no 100.0 91.6 0.210 0.230 0.019 34 12 no 0.117 0 0
1 25 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 26 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 26 PRO QG 78 no 100.0 100.0 0.756 0.756 0.000 5 1 no 0.000 0 0
1 27 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 27 LEU QD 36 no 100.0 99.9 3.593 3.595 0.002 13 4 no 0.039 0 0
1 28 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 29 LEU QD 20 no 100.0 99.9 3.624 3.626 0.002 16 3 no 0.038 0 0
1 30 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 30 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 31 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 32 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.002 0 0
1 33 LEU QB 13 no 100.0 0.0 0.000 0.009 0.009 19 8 no 0.094 0 0
1 33 LEU QD 4 no 100.0 100.0 1.936 1.936 0.000 32 11 no 0.000 0 0
1 35 ASP QB 61 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 36 GLU QB 43 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.057 0 0
1 36 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 37 ASP QB 12 no 100.0 98.3 1.653 1.682 0.028 19 7 no 0.165 0 0
1 38 PHE QB 31 no 100.0 100.0 0.045 0.045 0.000 14 2 no 0.000 0 0
1 39 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0
1 40 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 42 LEU QD 1 no 100.0 99.8 0.627 0.628 0.001 36 7 no 0.031 0 0
1 43 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 44 MET QG 40 no 100.0 100.0 0.378 0.378 0.000 12 2 no 0.000 0 0
1 46 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 46 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 47 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 GLU QB 22 no 100.0 99.8 1.419 1.421 0.002 15 0 no 0.043 0 0
1 49 TYR QB 14 no 100.0 0.0 0.000 0.027 0.027 17 2 no 0.164 0 0
1 50 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 LEU QB 17 no 100.0 99.8 0.109 0.109 0.000 17 9 no 0.010 0 0
1 52 LEU QD 7 no 100.0 100.0 2.056 2.056 0.000 21 7 no 0.000 0 0
1 53 PRO QB 8 no 100.0 0.0 0.000 0.000 0.000 20 7 no 0.000 0 0
1 53 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.000 0 0
1 53 PRO QG 33 no 100.0 99.1 0.080 0.081 0.001 14 7 no 0.024 0 0
1 55 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 56 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
1 56 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 56 LYS QG 16 no 100.0 100.0 2.425 2.425 0.000 17 8 no 0.016 0 0
1 57 GLN QB 46 no 100.0 99.4 0.000 0.000 0.000 11 2 no 0.002 0 0
1 57 GLN QE 9 no 100.0 99.9 0.389 0.390 0.001 20 10 no 0.018 0 0
1 57 GLN QG 38 no 100.0 100.0 0.078 0.078 0.000 13 6 no 0.000 0 0
1 58 VAL QG 11 no 100.0 100.0 0.036 0.036 0.000 19 1 no 0.000 0 0
1 59 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 60 LEU QB 26 no 100.0 100.0 1.122 1.122 0.000 15 5 no 0.000 0 0
1 60 LEU QD 25 no 100.0 100.0 1.021 1.021 0.000 15 5 no 0.002 0 0
1 61 LYS QB 34 no 100.0 99.9 2.939 2.943 0.004 13 0 no 0.055 0 0
1 62 LYS QE 73 no 100.0 100.0 0.010 0.010 0.000 6 3 no 0.000 0 0
1 62 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 64 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 65 GLY QA 62 no 100.0 100.0 0.849 0.849 0.000 8 2 no 0.018 0 0
1 66 LEU QB 24 no 100.0 99.9 2.647 2.649 0.002 15 4 no 0.049 0 0
1 66 LEU QD 5 no 100.0 100.0 13.061 13.063 0.002 28 7 no 0.036 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 12:37:31 AM GMT (wattos1)