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 |
|
|
416476 |
2djv   |
10261 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2djv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 0.003
_Stereo_assign_list.Total_e_high_states 119.328
_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 11 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 12 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 14 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QG 7 no 100.0 100.0 4.457 4.457 0.000 20 2 no 0.000 0 0
1 15 ILE QG 14 no 100.0 100.0 0.765 0.765 0.000 13 0 no 0.000 0 0
1 16 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.007 0 0
1 18 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 19 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LYS QB 39 no 100.0 100.0 0.450 0.450 0.000 6 0 no 0.007 0 0
1 24 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 25 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QE 12 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.004 0 0
1 25 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 26 GLY QA 16 no 100.0 100.0 1.800 1.800 0.000 12 5 no 0.003 0 0
1 27 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 27 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 28 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 29 VAL QG 4 no 100.0 100.0 26.395 26.395 0.000 31 9 no 0.004 0 0
1 30 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 31 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 32 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 LEU QD 2 no 100.0 100.0 20.845 20.845 0.000 34 8 no 0.006 0 0
1 33 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 33 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 35 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QE 23 no 100.0 100.0 1.408 1.408 0.000 9 4 no 0.002 0 0
1 36 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 38 ASP QB 8 no 100.0 100.0 1.087 1.087 0.000 20 4 no 0.007 0 0
1 40 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 41 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 VAL QG 6 no 100.0 100.0 21.426 21.426 0.000 26 5 no 0.002 0 0
1 45 GLU QB 10 no 100.0 100.0 1.853 1.853 0.000 19 8 no 0.002 0 0
1 45 GLU QG 9 no 100.0 100.0 1.362 1.362 0.000 19 6 no 0.011 0 0
1 46 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LYS QG 28 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.205 0 0
1 49 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 49 LEU QD 3 no 100.0 100.0 8.836 8.836 0.000 34 12 no 0.011 0 0
1 50 LEU QB 21 no 100.0 100.0 1.458 1.458 0.000 10 2 no 0.000 0 0
1 50 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 LEU QB 11 no 100.0 100.0 1.217 1.217 0.000 16 5 no 0.003 0 0
1 52 LEU QD 1 no 100.0 100.0 17.740 17.741 0.000 41 10 no 0.050 0 0
1 53 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QD 59 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 55 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 55 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 LEU QB 18 no 100.0 100.0 0.377 0.377 0.000 11 4 no 0.000 0 0
1 56 LEU QD 5 no 100.0 100.0 4.590 4.590 0.000 30 8 no 0.007 0 0
1 58 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 64 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 64 PRO QD 26 no 100.0 100.0 3.261 3.261 0.000 8 2 no 0.078 0 0
1 65 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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