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 |
|
|
593850 |
2n3a   |
25639 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 29
_Stereo_assign_list.Total_e_low_states 0.053
_Stereo_assign_list.Total_e_high_states 8.480
_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
2 4 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 5 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 5 LEU QD 3 no 0.0 0.0 0.000 0.010 0.010 18 8 no 0.274 0 0
2 6 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
2 8 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 GLU QG 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.177 0 0
2 12 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 14 ASN QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 15 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 LEU QB 67 no 100.0 100.0 1.260 1.261 0.000 2 1 no 0.060 0 0
2 16 LEU QD 1 no 100.0 99.8 5.318 5.328 0.010 23 7 no 0.382 0 0
2 17 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.086 0 0
2 17 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
2 18 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 21 LEU QD 41 no 100.0 0.0 0.000 0.006 0.006 4 2 no 0.183 0 0
2 23 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 24 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 25 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 CYS QB 7 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 27 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 LEU QB 6 no 100.0 99.2 0.365 0.368 0.003 10 2 no 0.205 0 0
2 30 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 31 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 32 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 33 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 35 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 36 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 36 LEU QD 2 no 100.0 100.0 1.484 1.484 0.000 19 4 no 0.054 0 0
2 38 VAL QG 4 no 96.6 0.0 0.000 0.007 0.007 12 4 no 0.316 0 0
2 42 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 49 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 53 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 53 LEU QD 13 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.359 0 0
2 54 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 54 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 57 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 61 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 63 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 63 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 65 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 66 MET QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
2 66 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0
2 67 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
2 67 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
2 72 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.162 0 0
2 74 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 75 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 76 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 77 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
2 77 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 79 MET QB 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
2 79 MET QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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