NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372201 |
1d6b   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d6b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 0.060
_Stereo_assign_list.Total_e_high_states 0.976
_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 3 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 6 MET QB 29 no 100.0 100.0 0.092 0.092 0.000 5 0 no 0.000 0 0
1 6 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 7 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 CYS QB 15 no 100.0 0.0 0.000 0.001 0.001 9 4 no 0.049 0 0
1 10 TRP QB 18 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.146 0 0
1 11 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 14 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 16 CYS QB 9 no 90.0 99.9 0.206 0.206 0.000 11 8 no 0.052 0 0
1 17 ARG QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 17 ARG QD 12 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.008 0 0
1 19 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 20 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 21 GLU QB 13 no 100.0 97.5 0.295 0.303 0.008 9 0 no 0.120 0 0
1 21 GLU QG 4 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.068 0 0
1 22 ARG QB 22 no 85.0 48.0 0.010 0.020 0.010 6 0 no 0.152 0 0
1 22 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 23 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 TRP QB 10 no 100.0 0.0 0.000 0.014 0.014 10 0 no 0.176 0 0
1 31 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 CYS QB 8 no 5.0 75.6 0.003 0.004 0.001 11 8 no 0.078 0 0
1 34 ASN QB 20 no 100.0 100.0 0.153 0.153 0.000 8 4 no 0.025 0 0
1 34 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 35 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 36 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 36 ASN QD 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 37 GLN QB 6 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.059 0 0
1 37 GLN QE 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 37 GLN QG 2 no 100.0 99.8 0.157 0.157 0.000 16 8 no 0.029 0 0
1 38 LYS QB 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.033 0 0
1 38 LYS QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QE 5 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 38 LYS QG 3 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.011 0 0
1 39 CYS QB 14 no 100.0 0.0 0.000 0.001 0.001 9 4 no 0.097 0 0
1 40 CYS QB 7 no 0.0 0.0 0.000 0.004 0.004 12 4 no 0.156 0 0
1 41 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0
1 41 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TYR QB 19 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.068 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, April 24, 2024 12:35:45 PM GMT (wattos1)