NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638137 |
5zkv   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zkv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 159.664
_Stereo_assign_list.Total_e_high_states 219.833
_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 1 GLY QA 52 yes 100.0 96.8 1.749 1.807 0.058 6 0 no 0.405 0 0
1 2 ASP QB 39 no 100.0 100.0 1.667 1.667 0.000 8 0 no 0.000 0 0
1 3 VAL QG 2 no 100.0 100.0 0.060 0.060 0.000 24 9 no 0.000 0 0
1 6 GLY QA 13 no 100.0 96.3 0.567 0.589 0.022 13 0 no 0.183 0 0
1 8 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 PHE QB 25 no 20.0 58.7 0.001 0.002 0.001 12 4 no 0.054 0 0
1 10 PHE QD 15 no 100.0 89.6 0.011 0.012 0.001 13 4 no 0.166 0 0
1 10 PHE QE 56 no 100.0 100.0 6.338 6.338 0.000 6 2 no 0.000 0 0
1 11 VAL QG 12 no 100.0 100.0 0.906 0.906 0.000 14 1 no 0.000 0 0
1 12 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 GLN QG 31 no 93.3 98.3 0.020 0.020 0.000 9 0 no 0.067 0 0
1 13 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 CYS QB 73 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.147 0 0
1 16 GLN QB 35 no 100.0 100.0 0.001 0.001 0.000 9 2 no 0.100 0 0
1 16 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 17 CYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 VAL QG 26 yes 100.0 0.7 1.189 159.040 157.851 11 2 yes 9.562 30 30
1 23 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 HIS QB 20 no 100.0 99.8 0.822 0.824 0.002 12 2 no 0.071 0 0
1 30 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 32 LEU QB 24 no 100.0 100.0 0.045 0.045 0.000 12 4 no 0.000 0 0
1 32 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 33 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 34 GLY QA 65 no 100.0 99.7 0.096 0.096 0.000 4 0 no 0.046 0 0
1 35 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 35 LEU QD 3 yes 100.0 99.9 1.507 1.508 0.001 24 18 no 0.064 0 0
1 36 PHE QB 27 no 100.0 99.9 0.725 0.726 0.001 11 3 no 0.067 0 0
1 36 PHE QD 76 no 100.0 100.0 5.960 5.960 0.000 3 1 no 0.039 0 0
1 36 PHE QE 75 no 100.0 100.0 3.922 3.922 0.000 3 1 no 0.000 0 0
1 37 GLY QA 21 no 0.0 0.0 0.000 1.177 1.177 12 3 yes 1.172 15 15
1 41 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 42 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 46 PHE QB 37 no 100.0 100.0 0.006 0.006 0.000 9 4 no 0.105 0 0
1 46 PHE QD 47 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.045 0 0
1 46 PHE QE 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 TYR QB 17 no 100.0 100.0 0.002 0.002 0.000 12 1 no 0.086 0 0
1 48 TYR QD 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 52 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 ASN QB 28 no 100.0 99.7 0.022 0.022 0.000 11 4 no 0.023 0 0
1 54 ASN QD 23 no 100.0 100.0 2.284 2.285 0.001 12 4 no 0.050 0 0
1 55 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 ILE QG 44 no 100.0 100.0 0.206 0.206 0.000 7 0 no 0.000 0 0
1 59 TRP QB 7 no 100.0 85.8 0.053 0.062 0.009 16 4 no 0.127 0 0
1 60 LYS QD 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 64 LEU QB 14 no 100.0 100.0 0.546 0.546 0.000 13 3 no 0.000 0 0
1 64 LEU QD 1 no 100.0 100.0 1.423 1.424 0.000 26 11 no 0.045 0 0
1 65 MET QG 38 no 100.0 99.9 0.367 0.367 0.000 8 0 no 0.057 0 0
1 66 GLU QB 34 no 100.0 100.0 0.077 0.077 0.000 9 2 no 0.306 0 0
1 66 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 67 TYR QB 4 no 100.0 100.0 0.001 0.001 0.000 20 4 no 0.059 0 0
1 67 TYR QD 11 no 100.0 100.0 22.371 22.372 0.000 15 8 no 0.061 0 0
1 68 LEU QB 36 no 100.0 100.0 0.482 0.482 0.000 9 4 no 0.000 0 0
1 68 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
1 70 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 70 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 71 PRO QD 22 yes 100.0 100.0 0.393 0.393 0.000 12 4 no 0.000 0 0
1 74 TYR QB 18 no 100.0 100.0 0.126 0.126 0.000 12 2 no 0.000 0 0
1 74 TYR QD 62 no 100.0 86.6 3.377 3.899 0.522 5 2 yes 0.781 0 15
1 76 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 77 GLY QA 49 no 100.0 99.9 0.114 0.114 0.000 6 0 no 0.050 0 0
1 79 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 79 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 81 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 84 GLY QA 30 no 100.0 99.8 0.099 0.099 0.000 9 0 no 0.022 0 0
1 86 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 54 no 100.0 100.0 0.003 0.003 0.000 6 2 no 0.081 0 0
1 87 LYS QD 61 no 100.0 100.0 0.496 0.496 0.000 5 2 no 0.000 0 0
1 87 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 88 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 97 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.000 0 0
1 97 TYR QD 9 no 100.0 92.2 0.152 0.165 0.013 16 8 no 0.264 0 0
1 97 TYR QE 68 no 20.0 99.8 0.179 0.180 0.000 4 2 no 0.051 0 0
1 98 LEU QB 29 no 93.3 100.0 0.003 0.003 0.000 10 3 no 0.000 0 0
1 98 LEU QD 10 no 100.0 99.9 0.909 0.910 0.001 15 5 no 0.064 0 0
1 103 ASN QB 33 no 40.0 96.4 0.035 0.037 0.001 9 2 no 0.063 0 0
1 103 ASN QD 53 no 100.0 99.9 0.847 0.848 0.001 6 2 no 0.048 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 3:25:44 AM GMT (wattos1)