NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
419551 |
2ecz   |
11154 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ecz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.000
_Stereo_assign_list.Total_e_high_states 97.134
_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 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 9 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ILE QG 32 no 90.0 100.0 0.870 0.870 0.000 7 0 no 0.000 0 0
1 13 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 PHE QB 31 no 100.0 100.0 0.277 0.277 0.000 7 0 no 0.000 0 0
1 16 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 22 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.020 0 0
1 23 GLU QB 9 no 100.0 100.0 2.150 2.150 0.000 19 4 no 0.000 0 0
1 23 GLU QG 5 no 100.0 100.0 2.448 2.448 0.000 25 6 no 0.020 0 0
1 24 MET QB 10 no 100.0 100.0 1.472 1.472 0.000 14 2 no 0.000 0 0
1 24 MET QG 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 25 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 31 ARG QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 34 LEU QB 12 no 100.0 100.0 0.614 0.614 0.000 13 6 no 0.000 0 0
1 34 LEU QD 2 no 100.0 100.0 14.841 14.841 0.000 30 12 no 0.000 0 0
1 35 LEU QD 3 no 100.0 100.0 16.741 16.741 0.000 29 9 no 0.002 0 0
1 36 ARG QB 39 no 100.0 100.0 0.241 0.241 0.000 6 2 no 0.000 0 0
1 36 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 37 GLN QG 16 no 100.0 100.0 0.658 0.658 0.000 10 0 no 0.000 0 0
1 38 VAL QG 4 no 100.0 100.0 23.467 23.467 0.000 26 10 no 0.001 0 0
1 39 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TRP QB 8 no 100.0 100.0 1.136 1.136 0.000 19 4 no 0.020 0 0
1 43 TYR QB 18 no 100.0 100.0 2.486 2.486 0.000 10 2 no 0.000 0 0
1 44 GLU QB 14 no 100.0 100.0 1.565 1.565 0.000 11 2 no 0.000 0 0
1 45 GLY QA 7 no 100.0 100.0 1.052 1.052 0.000 19 4 no 0.000 0 0
1 46 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 47 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 PRO QD 11 no 100.0 100.0 0.902 0.902 0.000 13 0 no 0.005 0 0
1 52 ARG QB 13 no 100.0 100.0 2.743 2.743 0.000 11 2 no 0.029 0 0
1 52 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 52 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 54 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 PRO QD 6 no 100.0 100.0 0.912 0.912 0.000 21 4 no 0.000 0 0
1 57 PRO QG 30 no 100.0 100.0 0.771 0.771 0.000 7 0 no 0.000 0 0
1 58 ILE QG 15 no 100.0 100.0 1.306 1.306 0.000 10 0 no 0.003 0 0
1 60 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 61 VAL QG 1 no 100.0 100.0 20.482 20.482 0.000 33 3 no 0.002 0 0
1 62 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 64 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 66 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.022 0 0
1 67 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.022 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 5:41:31 AM GMT (wattos1)