NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
505914 |
1wes   |
11352 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wes
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_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 0.022
_Stereo_assign_list.Total_e_high_states 120.569
_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 9 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 14 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 16 PRO QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 18 TYR QB 18 no 100.0 100.0 2.171 2.171 0.000 16 4 no 0.000 0 0
1 19 CYS QB 17 no 100.0 100.0 1.879 1.879 0.000 16 1 no 0.077 0 0
1 20 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 LEU QD 3 no 100.0 100.0 16.301 16.301 0.000 30 12 no 0.010 0 0
1 21 CYS QB 31 no 100.0 100.0 1.986 1.986 0.000 7 4 no 0.008 0 0
1 23 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 23 GLN QG 24 no 100.0 100.0 1.337 1.337 0.000 12 5 no 0.026 0 0
1 24 VAL QG 6 no 100.0 100.0 18.415 18.415 0.000 20 3 no 0.029 0 0
1 26 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.029 0 0
1 27 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 28 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 28 GLU QG 29 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.223 0 0
1 29 MET QB 25 no 100.0 100.0 0.410 0.410 0.000 11 2 no 0.000 0 0
1 29 MET QG 4 no 100.0 99.8 1.726 1.728 0.003 25 3 no 0.093 0 0
1 30 ILE QG 11 no 100.0 100.0 2.851 2.852 0.001 17 3 no 0.082 0 0
1 31 GLY QA 36 no 100.0 100.0 1.183 1.183 0.000 6 1 no 0.000 0 0
1 32 CYS QB 15 no 100.0 100.0 1.033 1.033 0.000 17 6 no 0.024 0 0
1 33 ASP QB 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.162 0 0
1 34 ASN QB 26 no 100.0 100.0 1.389 1.389 0.000 10 2 no 0.000 0 0
1 34 ASN QD 7 no 100.0 100.0 2.170 2.170 0.000 19 8 no 0.036 0 0
1 36 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 CYS QB 16 no 100.0 100.0 2.480 2.480 0.000 17 8 no 0.044 0 0
1 38 PRO QB 52 no 100.0 100.0 3.365 3.365 0.000 3 2 no 0.000 0 0
1 38 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.047 0 0
1 38 PRO QG 28 no 100.0 100.0 4.645 4.645 0.000 9 3 no 0.000 0 0
1 39 ILE QG 14 no 100.0 100.0 1.988 1.988 0.000 17 5 no 0.000 0 0
1 40 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 40 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 41 TRP QB 13 no 100.0 100.0 2.630 2.630 0.000 17 5 no 0.001 0 0
1 42 PHE QB 22 no 100.0 100.0 1.103 1.103 0.000 14 4 no 0.002 0 0
1 43 HIS QB 9 no 100.0 100.0 1.931 1.931 0.000 18 6 no 0.014 0 0
1 44 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.012 0 0
1 45 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 CYS QB 23 no 100.0 100.0 3.303 3.303 0.000 13 7 no 0.010 0 0
1 47 VAL QG 1 no 100.0 100.0 26.848 26.848 0.000 37 15 no 0.010 0 0
1 48 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QB 8 no 100.0 100.0 1.104 1.104 0.000 18 6 no 0.012 0 0
1 49 LEU QD 2 no 100.0 100.0 4.321 4.321 0.000 36 13 no 0.038 0 0
1 51 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 53 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QD 12 no 85.0 96.9 0.114 0.118 0.004 17 4 no 0.188 0 0
1 53 PRO QG 27 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.001 0 0
1 54 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 56 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 57 TRP QB 21 no 100.0 100.0 0.785 0.785 0.000 14 3 no 0.021 0 0
1 58 TYR QB 19 no 100.0 100.0 2.241 2.241 0.000 16 5 no 0.039 0 0
1 59 CYS QB 5 no 100.0 100.0 2.346 2.346 0.000 22 8 no 0.000 0 0
1 60 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 PRO QD 20 no 100.0 100.0 3.200 3.200 0.000 16 7 no 0.039 0 0
1 60 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
1 61 LYS QB 42 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 62 CYS QB 10 no 100.0 100.0 5.292 5.292 0.000 18 7 no 0.046 0 0
1 63 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
stop_
save_
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