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 |
|
|
622435 |
5vwl   |
30297 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vwl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 0.047
_Stereo_assign_list.Total_e_high_states 12.760
_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 4 LEU QD 43 no 70.0 100.0 0.038 0.038 0.000 1 0 no 0.009 0 0
1 5 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 TRP QB 42 no 95.0 96.3 0.000 0.000 0.000 1 0 no 0.079 0 0
1 9 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 SER QB 9 no 25.0 97.4 0.014 0.014 0.000 4 0 no 0.063 0 0
1 13 CYS QB 2 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 LEU QD 26 no 55.0 100.0 1.454 1.454 0.000 2 0 no 0.001 0 0
1 19 ARG QG 25 no 100.0 92.0 0.292 0.317 0.025 2 0 no 0.154 0 0
1 22 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 22 no 100.0 100.0 0.884 0.885 0.000 2 0 no 0.070 0 0
1 33 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 33 LEU QD 40 no 100.0 100.0 0.835 0.835 0.000 1 0 no 0.009 0 0
1 34 LEU QB 39 no 95.0 100.0 0.858 0.858 0.000 1 0 no 0.018 0 0
1 34 LEU QD 38 no 75.0 98.9 0.053 0.053 0.001 1 0 no 0.055 0 0
1 35 GLY QA 10 no 25.0 91.3 0.006 0.006 0.001 3 0 no 0.068 0 0
1 38 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASN QB 1 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 48 LEU QD 8 no 30.0 99.8 0.093 0.093 0.000 4 0 no 0.043 0 0
1 49 LEU QB 37 no 40.0 99.8 0.165 0.165 0.000 1 0 no 0.037 0 0
1 53 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 55 GLU QB 4 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.050 0 0
1 56 LEU QB 36 no 100.0 100.0 2.388 2.388 0.000 1 0 no 0.038 0 0
1 57 LYS QG 35 no 70.0 100.0 0.024 0.024 0.000 1 0 no 0.000 0 0
1 59 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 63 LEU QB 6 no 100.0 44.4 0.005 0.011 0.006 4 0 no 0.084 0 0
1 65 ASN QB 34 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.011 0 0
1 69 ILE QG 33 no 100.0 99.1 0.232 0.234 0.002 1 0 no 0.160 0 0
1 73 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 78 VAL QG 15 no 100.0 100.0 0.215 0.215 0.000 2 0 no 0.000 0 0
1 81 VAL QG 3 no 20.0 99.5 0.001 0.001 0.000 5 0 no 0.010 0 0
1 82 LEU QB 5 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.146 0 0
1 82 LEU QD 32 no 70.0 100.0 0.334 0.334 0.000 1 0 no 0.000 0 0
1 83 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLN QG 11 no 100.0 99.9 2.058 2.060 0.001 3 1 no 0.098 0 0
1 87 ARG QD 29 no 90.0 100.0 2.343 2.344 0.000 2 1 no 0.059 0 0
1 99 GLY QA 31 no 100.0 100.0 0.423 0.423 0.000 1 0 no 0.017 0 0
1 103 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 104 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 104 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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