NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633041 |
6bl9   |
30372 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6bl9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 0.017
_Stereo_assign_list.Total_e_high_states 18.063
_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 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 GLU QG 46 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.140 0 0
1 2 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 4 GLU QB 25 no 100.0 100.0 2.305 2.305 0.000 4 0 no 0.049 0 0
1 5 GLU QB 9 no 100.0 99.9 0.937 0.937 0.000 8 0 no 0.053 0 0
1 6 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 6 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 6 no 100.0 100.0 2.085 2.085 0.000 9 0 no 0.026 0 0
1 8 ARG QB 13 no 100.0 99.6 0.650 0.653 0.003 6 0 no 0.100 0 0
1 8 ARG QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 HIS QB 12 no 100.0 100.0 0.257 0.257 0.000 6 0 no 0.000 0 0
1 12 LYS QG 3 no 100.0 100.0 1.189 1.189 0.000 11 0 no 0.010 0 0
1 13 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.024 0 0
1 14 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 14 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 14 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 15 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 29 no 100.0 100.0 0.767 0.767 0.000 3 0 no 0.033 0 0
1 19 CYS QB 2 no 100.0 99.6 0.537 0.540 0.002 11 0 no 0.106 0 0
1 20 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 20 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 20 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 21 LYS QB 16 no 100.0 100.0 0.918 0.918 0.000 5 2 no 0.032 0 0
1 21 LYS QD 49 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.043 0 0
1 23 CYS QB 15 no 100.0 99.9 0.178 0.179 0.000 5 0 no 0.055 0 0
1 25 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QE 7 no 100.0 99.9 0.569 0.570 0.000 9 4 no 0.043 0 0
1 32 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 33 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QD 1 no 100.0 100.0 1.371 1.372 0.001 19 4 no 0.041 0 0
1 41 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QG 11 no 100.0 99.8 0.729 0.730 0.001 6 0 no 0.066 0 0
1 43 ASP QB 8 no 100.0 100.0 0.973 0.974 0.000 8 0 no 0.043 0 0
1 44 TYR QB 32 no 100.0 100.0 0.178 0.178 0.000 2 0 no 0.000 0 0
1 45 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 CYS QB 14 no 100.0 100.0 1.584 1.584 0.000 5 0 no 0.011 0 0
1 47 ASN QB 4 no 100.0 100.0 0.175 0.175 0.000 11 2 no 0.000 0 0
1 47 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 CYS QB 5 no 100.0 99.7 1.235 1.238 0.004 10 0 no 0.096 0 0
1 49 HIS QB 10 no 100.0 100.0 1.408 1.409 0.000 7 0 no 0.053 0 0
1 50 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 5:43:23 AM GMT (wattos1)