NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
397358 |
1suh   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1suh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_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 0.010
_Stereo_assign_list.Total_e_high_states 4.095
_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 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLU QB 25 no 5.0 82.2 0.001 0.001 0.000 5 0 no 0.040 0 0
1 16 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 22 ASN QB 49 no 20.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 24 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 25 GLN QE 48 no 100.0 100.0 1.822 1.822 0.000 1 0 no 0.035 0 0
1 27 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 ARG QB 16 no 5.0 100.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 31 ASP QB 21 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 32 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QB 24 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.083 0 0
1 36 VAL QG 1 no 100.0 100.0 0.067 0.067 0.000 38 9 no 0.000 0 0
1 37 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 38 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 50 VAL QG 9 no 80.0 100.0 0.513 0.513 0.000 16 1 no 0.000 0 0
1 51 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 21 0 no 0.000 0 0
1 53 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 58 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QD 5 no 100.0 100.0 0.282 0.282 0.000 29 7 no 0.000 0 0
1 64 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.000 0 0
1 66 GLN QB 26 no 100.0 100.0 0.730 0.730 0.000 4 0 no 0.000 0 0
1 68 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 69 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 71 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 75 LYS QB 19 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.075 0 0
1 76 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.044 0 0
1 78 LEU QD 2 no 30.0 100.0 0.029 0.029 0.000 33 9 no 0.000 0 0
1 79 TYR QB 18 no 80.0 100.0 0.237 0.237 0.000 6 0 no 0.018 0 0
1 80 SER QB 11 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 81 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 8 no 70.0 100.0 0.022 0.022 0.000 17 0 no 0.000 0 0
1 84 SER QB 13 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.188 0 0
1 86 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 29 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.014 0 0
1 90 VAL QG 3 no 100.0 100.0 0.375 0.375 0.000 32 7 no 0.000 0 0
1 91 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 31 0 no 0.000 0 0
stop_
save_
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