NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451893 |
2rpq   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_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 0.004
_Stereo_assign_list.Total_e_high_states 20.659
_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 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 19 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 20 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 25 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 26 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 30 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 GLN QB 5 no 100.0 100.0 3.118 3.118 0.000 12 0 no 0.014 0 0
1 32 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 37 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 39 PRO QB 14 no 100.0 100.0 1.523 1.523 0.000 8 0 no 0.006 0 0
1 39 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 43 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.003 0 0
1 43 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 48 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 8 no 100.0 100.0 5.129 5.129 0.000 11 0 no 0.004 0 0
1 49 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 51 GLN QB 25 no 100.0 100.0 0.098 0.098 0.000 5 0 no 0.006 0 0
1 54 SER QB 10 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 56 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 GLN QB 12 no 100.0 100.0 1.982 1.982 0.000 9 0 no 0.011 0 0
1 57 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 60 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 61 ARG QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 62 PHE QB 19 no 95.0 100.0 1.056 1.057 0.000 6 0 no 0.075 0 0
1 65 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 68 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QG 18 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 71 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 75 GLN QB 4 no 100.0 100.0 2.313 2.313 0.000 13 2 no 0.008 0 0
1 76 LEU QB 1 no 100.0 100.0 1.608 1.608 0.000 18 2 no 0.007 0 0
1 79 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 82 ASP QB 9 no 100.0 100.0 1.950 1.950 0.000 10 0 no 0.020 0 0
1 86 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 87 PHE QB 11 no 100.0 100.0 1.877 1.877 0.000 9 0 no 0.017 0 0
1 88 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 89 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 90 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.050 0 0
2 36 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
2 43 GLU QB 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.061 0 0
stop_
save_
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