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 |
|
|
618973 |
5uyo   |
30249 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5uyo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 0.067
_Stereo_assign_list.Total_e_high_states 5.665
_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 22 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
1 23 VAL QG 12 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.108 0 0
1 24 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLN QB 16 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.189 0 0
1 30 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 31 GLU QB 7 no 100.0 99.9 1.144 1.146 0.001 14 0 no 0.125 0 0
1 31 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 33 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 34 LEU QB 3 no 100.0 99.9 1.141 1.141 0.001 17 4 no 0.120 0 0
1 34 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.045 0 0
1 36 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLN QB 10 no 100.0 99.8 0.272 0.273 0.000 10 5 no 0.074 0 0
1 39 PRO QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 39 PRO QD 17 no 30.0 56.4 0.001 0.002 0.001 7 3 no 0.079 0 0
1 40 VAL QG 4 no 100.0 100.0 1.559 1.559 0.000 17 6 no 0.058 0 0
1 42 TRP QB 11 no 90.0 100.0 0.106 0.106 0.000 9 2 no 0.009 0 0
1 47 TYR QB 5 no 100.0 99.7 0.259 0.260 0.001 15 2 no 0.087 0 0
1 49 ASP QB 6 no 100.0 95.4 0.541 0.567 0.026 15 6 no 0.231 0 0
1 50 PRO QB 14 no 100.0 100.0 0.410 0.410 0.000 8 2 no 0.024 0 0
1 51 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QD 33 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.429 0 0
1 52 GLU QB 13 no 100.0 0.0 0.000 0.017 0.017 8 2 no 0.231 0 0
1 52 GLU QG 24 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.128 0 0
1 54 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.061 0 0
1 60 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LEU QD 1 no 90.0 99.0 0.165 0.166 0.002 19 2 no 0.106 0 0
1 63 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 MET QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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