NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513000 |
2lek   |
16377 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lek
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 0.067
_Stereo_assign_list.Total_e_high_states 108.153
_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 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 2 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 VAL QG 1 no 100.0 100.0 20.185 20.186 0.001 32 2 no 0.111 0 0
1 5 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QD 29 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.162 0 0
1 9 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 9 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.077 0 0
1 12 VAL QG 9 no 100.0 100.0 12.348 12.350 0.002 20 1 no 0.157 0 0
1 13 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 2 no 100.0 100.0 9.125 9.125 0.001 32 8 no 0.095 0 0
1 20 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 20 LEU QD 8 no 100.0 100.0 9.984 9.986 0.003 22 5 no 0.171 0 0
1 21 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QB 19 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.142 0 0
1 23 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 LEU QD 11 no 100.0 99.9 3.341 3.346 0.005 17 4 no 0.177 0 0
1 26 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 28 ASP QB 27 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.154 0 0
1 31 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 33 VAL QG 4 no 100.0 100.0 5.875 5.875 0.001 30 4 no 0.095 0 0
1 35 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 LEU QD 7 no 100.0 100.0 11.024 11.027 0.003 23 7 no 0.157 0 0
1 36 ASN QD 17 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.168 0 0
1 39 VAL QG 6 no 100.0 99.9 5.667 5.675 0.007 23 3 no 0.154 0 0
1 40 VAL QG 3 no 100.0 100.0 16.612 16.612 0.000 31 10 no 0.025 0 0
1 41 PRO QB 21 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.229 0 0
1 41 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 42 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.035 0 0
1 45 TRP QB 12 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 49 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 VAL QG 5 no 100.0 100.0 11.332 11.333 0.001 24 3 no 0.101 0 0
1 53 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 57 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 57 GLU QG 26 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.197 0 0
1 59 LEU QD 10 no 100.0 99.1 2.594 2.617 0.023 19 1 no 0.245 0 0
1 61 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 2:29:56 AM GMT (wattos1)