NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380520 |
1ih0   |
4994 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ih0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.2
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.305
_Stereo_assign_list.Total_e_high_states 13.473
_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 2 LYS QB 14 no 73.3 100.0 0.263 0.263 0.000 10 0 no 0.012 0 0
1 3 SER QB 31 no 53.3 100.0 0.174 0.174 0.000 7 0 no 0.000 0 0
1 6 GLU QB 36 no 23.3 100.0 0.032 0.032 0.000 6 0 no 0.000 0 0
1 7 LEU QB 4 no 3.3 100.0 0.016 0.016 0.000 15 5 no 0.012 0 0
1 7 LEU QD 11 no 83.3 100.0 0.349 0.349 0.000 12 3 no 0.000 0 0
1 9 ASP QB 30 no 80.0 100.0 0.252 0.252 0.000 7 0 no 0.011 0 0
1 10 LEU QD 9 no 100.0 100.0 0.421 0.421 0.000 12 0 no 0.000 0 0
1 11 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 11 PHE QD 45 no 100.0 100.0 3.972 3.972 0.000 2 1 no 0.009 0 0
1 13 MET QB 28 no 30.0 99.6 0.317 0.318 0.001 7 0 no 0.069 0 0
1 14 PHE QB 8 no 100.0 100.0 0.001 0.001 0.000 12 0 no 0.048 0 0
1 17 ASN QB 24 no 76.7 100.0 0.473 0.473 0.000 8 3 no 0.022 0 0
1 17 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 19 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 21 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 23 ASP QB 39 no 26.7 100.0 0.008 0.008 0.000 5 0 no 0.000 0 0
1 24 LEU QB 35 no 16.7 27.9 0.000 0.001 0.000 6 0 no 0.075 0 0
1 24 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 25 GLU QB 27 no 3.3 100.0 0.003 0.003 0.000 7 0 no 0.000 0 0
1 26 GLU QB 19 no 100.0 100.0 0.811 0.811 0.000 9 0 no 0.024 0 0
1 27 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 30 MET QB 26 no 73.3 99.9 0.081 0.081 0.000 7 0 no 0.035 0 0
1 31 LEU QB 10 no 100.0 93.4 0.000 0.000 0.000 12 2 no 0.051 0 0
1 31 LEU QD 2 no 100.0 100.0 2.041 2.041 0.000 17 2 no 0.000 0 0
1 32 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 17 no 96.7 100.0 0.893 0.893 0.000 9 0 no 0.042 0 0
1 41 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASP QB 6 no 96.7 100.0 0.554 0.554 0.000 12 0 no 0.001 0 0
1 46 LEU QB 23 no 60.0 99.8 0.035 0.035 0.000 8 1 no 0.031 0 0
1 46 LEU QD 21 no 16.7 99.8 0.012 0.012 0.000 9 1 no 0.024 0 0
1 53 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ASN QB 33 no 13.3 97.7 0.020 0.020 0.000 6 0 no 0.078 0 0
1 55 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 57 ARG QB 5 no 43.3 99.9 0.181 0.181 0.000 12 0 no 0.046 0 0
1 59 ASP QB 13 no 3.3 100.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 60 TYR QB 37 no 50.0 100.0 0.057 0.057 0.000 5 0 no 0.000 0 0
1 60 TYR QD 46 no 36.7 65.1 0.279 0.429 0.150 2 2 no 0.000 0 0
1 61 ASP QB 32 no 13.3 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLU QB 3 no 100.0 99.8 1.579 1.582 0.003 15 0 no 0.071 0 0
1 63 PHE QB 12 no 10.0 99.3 0.032 0.033 0.000 11 1 no 0.037 0 0
1 64 LEU QB 15 no 100.0 100.0 0.000 0.000 0.000 10 2 no 0.028 0 0
1 64 LEU QD 1 no 66.7 40.8 0.103 0.253 0.150 19 6 yes 1.604 1 4
1 66 PHE QB 16 no 53.3 100.0 0.100 0.100 0.000 9 0 no 0.018 0 0
1 70 VAL QG 25 no 90.0 100.0 0.110 0.110 0.000 7 0 no 0.000 0 0
1 71 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 5:09:17 PM GMT (wattos1)