NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429854 |
2jn7   |
15088 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jn7
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.196
_Stereo_assign_list.Total_e_high_states 2.621
_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 6 TRP QB 12 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.193 0 0
1 7 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 17 GLY QA 28 no 20.0 100.0 0.073 0.073 0.000 3 0 no 0.000 0 0
1 20 LEU QB 15 no 60.0 100.0 0.600 0.600 0.000 5 0 no 0.012 0 0
1 20 LEU QD 2 no 20.0 80.4 0.045 0.056 0.011 13 1 no 0.232 0 0
1 21 VAL QG 7 no 60.0 99.0 0.374 0.378 0.004 7 0 no 0.194 0 0
1 26 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 27 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 27 LEU QD 1 no 70.0 98.8 0.485 0.491 0.006 15 0 no 0.199 0 0
1 28 HIS QB 24 no 0.0 0.0 0.000 0.029 0.029 4 0 no 0.259 0 0
1 29 TYR QB 16 no 20.0 100.0 0.003 0.003 0.000 5 1 no 0.000 0 0
1 30 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 SER QB 27 no 40.0 93.5 0.295 0.316 0.021 3 0 no 0.285 0 0
1 40 PHE QB 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 VAL QG 14 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.175 0 0
1 55 PHE QB 21 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.205 0 0
1 63 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 37 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.095 0 0
1 68 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 74 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 10 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.127 0 0
1 78 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PHE QB 13 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.175 0 0
1 85 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASP QB 8 no 20.0 20.6 0.003 0.012 0.010 7 1 no 0.231 0 0
1 90 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 90 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 91 GLY QA 18 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.188 0 0
1 93 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 VAL QG 17 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.276 0 0
1 97 TYR QB 9 no 100.0 0.0 0.000 0.039 0.039 6 0 no 0.327 0 0
1 100 VAL QG 6 no 50.0 98.2 0.547 0.557 0.010 7 0 no 0.312 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 6:22:34 PM GMT (wattos1)