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 |
|
|
460902 |
2d8j   |
11214 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d8j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 0.000
_Stereo_assign_list.Total_e_high_states 223.589
_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 8 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 TYR QB 29 no 100.0 100.0 1.768 1.768 0.000 11 6 no 0.001 0 0
1 10 PHE QB 10 no 100.0 100.0 4.839 4.839 0.000 22 8 no 0.001 0 0
1 11 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 13 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 13 LEU QD 8 no 100.0 100.0 3.248 3.248 0.000 22 2 no 0.001 0 0
1 14 PHE QB 41 no 100.0 100.0 1.882 1.882 0.000 7 0 no 0.000 0 0
1 15 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 TYR QB 17 no 100.0 100.0 3.411 3.411 0.000 15 0 no 0.000 0 0
1 19 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QB 12 no 100.0 100.0 2.495 2.495 0.000 19 5 no 0.000 0 0
1 24 LEU QD 3 no 100.0 100.0 15.286 15.286 0.000 41 12 no 0.000 0 0
1 25 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 27 ARG QB 34 no 100.0 100.0 0.478 0.478 0.000 9 0 no 0.000 0 0
1 27 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLY QA 38 no 100.0 100.0 1.875 1.875 0.000 8 2 no 0.000 0 0
1 30 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 31 LYS QD 35 no 100.0 100.0 1.525 1.525 0.000 9 1 no 0.000 0 0
1 31 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 32 LEU QB 22 no 100.0 100.0 3.852 3.852 0.000 14 8 no 0.000 0 0
1 32 LEU QD 1 no 100.0 100.0 40.772 40.772 0.000 49 19 no 0.000 0 0
1 33 GLN QB 16 no 100.0 100.0 3.890 3.890 0.000 16 7 no 0.000 0 0
1 33 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 34 VAL QG 4 no 100.0 100.0 21.071 21.071 0.000 35 8 no 0.001 0 0
1 35 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 LEU QD 2 no 100.0 100.0 26.158 26.158 0.000 42 19 no 0.002 0 0
1 36 ASP QB 26 no 100.0 100.0 0.338 0.338 0.000 13 7 no 0.000 0 0
1 39 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 TRP QB 36 no 100.0 100.0 2.899 2.899 0.000 9 2 no 0.000 0 0
1 43 TRP QB 9 no 100.0 100.0 4.138 4.138 0.000 22 8 no 0.001 0 0
1 44 LEU QB 13 no 100.0 100.0 1.188 1.188 0.000 19 9 no 0.000 0 0
1 44 LEU QD 6 no 100.0 100.0 22.146 22.146 0.000 34 14 no 0.000 0 0
1 46 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.002 0 0
1 46 ARG QG 21 no 100.0 100.0 1.648 1.648 0.000 14 6 no 0.003 0 0
1 47 HIS QB 20 no 100.0 100.0 4.217 4.217 0.000 14 5 no 0.000 0 0
1 48 LEU QB 28 no 100.0 100.0 0.564 0.564 0.000 12 3 no 0.000 0 0
1 48 LEU QD 7 no 100.0 100.0 12.631 12.631 0.000 34 16 no 0.001 0 0
1 49 GLU QB 43 no 100.0 100.0 2.031 2.031 0.000 6 0 no 0.001 0 0
1 49 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 59 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 60 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 61 GLY QA 18 no 100.0 100.0 0.975 0.975 0.000 15 8 no 0.000 0 0
1 62 TYR QB 33 no 100.0 100.0 0.510 0.510 0.000 9 0 no 0.000 0 0
1 63 ILE QG 15 no 100.0 100.0 2.004 2.004 0.000 17 5 no 0.001 0 0
1 64 PRO QB 25 no 100.0 100.0 2.788 2.788 0.000 13 1 no 0.000 0 0
1 65 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 TYR QB 11 no 100.0 100.0 4.065 4.065 0.000 19 3 no 0.000 0 0
1 68 VAL QG 5 no 100.0 100.0 27.071 27.071 0.000 35 9 no 0.000 0 0
1 71 ASP QB 14 no 100.0 100.0 1.827 1.827 0.000 17 5 no 0.001 0 0
1 72 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QD 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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