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 |
|
|
420557 |
2elk   |
10150 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2elk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 153.659
_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 7 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 9 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QB 54 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 10 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 TRP QB 19 no 100.0 100.0 4.590 4.590 0.000 18 5 no 0.022 0 0
1 13 GLY QA 32 no 100.0 100.0 1.103 1.103 0.000 11 2 no 0.010 0 0
1 15 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QB 24 no 100.0 100.0 0.565 0.565 0.000 15 7 no 0.008 0 0
1 16 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 GLU QB 31 no 100.0 100.0 2.397 2.397 0.000 11 0 no 0.000 0 0
1 17 GLU QG 27 no 100.0 100.0 0.975 0.975 0.000 13 4 no 0.024 0 0
1 18 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 LEU QD 25 no 100.0 100.0 7.120 7.123 0.003 14 2 no 0.073 0 0
1 19 LEU QB 9 no 100.0 100.0 1.861 1.861 0.000 21 7 no 0.011 0 0
1 19 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.006 0 0
1 20 LEU QB 7 no 100.0 100.0 3.528 3.528 0.000 23 7 no 0.003 0 0
1 20 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.003 0 0
1 21 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.081 0 0
1 22 ASP QB 23 no 100.0 100.0 1.146 1.146 0.000 15 0 no 0.021 0 0
1 24 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 25 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 12 no 100.0 100.0 6.355 6.355 0.000 20 5 no 0.002 0 0
1 27 LEU QD 2 no 100.0 100.0 13.215 13.215 0.000 41 12 no 0.003 0 0
1 28 GLY QA 36 no 100.0 100.0 1.232 1.232 0.000 9 3 no 0.006 0 0
1 29 LEU QB 28 no 100.0 100.0 3.320 3.320 0.000 13 6 no 0.000 0 0
1 29 LEU QD 4 no 100.0 100.0 5.052 5.052 0.000 28 7 no 0.015 0 0
1 31 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 31 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 TRP QB 6 no 100.0 100.0 6.154 6.154 0.000 25 11 no 0.035 0 0
1 34 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 35 ILE QG 17 no 100.0 100.0 2.470 2.470 0.000 18 2 no 0.000 0 0
1 37 ASP QB 38 no 100.0 100.0 0.383 0.383 0.000 8 0 no 0.003 0 0
1 38 TYR QB 18 no 100.0 100.0 1.409 1.409 0.000 18 5 no 0.011 0 0
1 39 VAL QG 1 no 100.0 100.0 47.590 47.590 0.000 55 23 no 0.004 0 0
1 40 GLY QA 26 no 100.0 100.0 0.447 0.447 0.000 14 3 no 0.029 0 0
1 41 ASN QB 30 no 100.0 100.0 0.585 0.585 0.000 12 5 no 0.013 0 0
1 41 ASN QD 21 no 100.0 100.0 2.499 2.499 0.000 16 12 no 0.013 0 0
1 43 ARG QB 8 no 100.0 100.0 3.403 3.403 0.000 22 8 no 0.012 0 0
1 43 ARG QD 15 no 100.0 100.0 0.955 0.955 0.000 19 4 no 0.004 0 0
1 43 ARG QG 20 no 100.0 100.0 2.733 2.733 0.000 17 6 no 0.003 0 0
1 45 LYS QB 14 no 100.0 100.0 0.663 0.663 0.000 19 4 no 0.013 0 0
1 45 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.035 0 0
1 45 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 45 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLU QB 42 no 100.0 100.0 1.085 1.085 0.000 6 0 no 0.000 0 0
1 46 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QB 11 no 100.0 100.0 3.673 3.673 0.000 20 4 no 0.000 0 0
1 48 CYS QB 5 no 100.0 100.0 4.188 4.188 0.000 26 5 no 0.014 0 0
1 49 ARG QB 16 no 100.0 100.0 1.154 1.154 0.000 19 5 no 0.020 0 0
1 49 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 49 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 51 HIS QB 10 no 100.0 100.0 0.766 0.767 0.000 20 3 no 0.024 0 0
1 53 LEU QB 33 no 100.0 100.0 2.064 2.064 0.000 11 4 no 0.002 0 0
1 53 LEU QD 3 no 100.0 100.0 15.916 15.916 0.000 28 7 no 0.005 0 0
1 54 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 TYR QB 22 no 100.0 100.0 3.060 3.060 0.000 15 0 no 0.010 0 0
1 57 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
stop_
save_
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