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 |
|
|
426627 |
2hep   |
7225 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hep
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_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 0.015
_Stereo_assign_list.Total_e_high_states 11.328
_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 2 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 3 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ASN QD 26 no 55.0 99.5 0.124 0.124 0.001 5 0 no 0.065 0 0
1 6 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 ARG QB 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 9 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 ILE QG 7 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.036 0 0
1 11 ASN QB 12 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.104 0 0
1 11 ASN QD 11 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.078 0 0
1 12 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 LEU QD 1 no 100.0 100.0 2.376 2.377 0.000 20 7 no 0.070 0 0
1 16 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 16 LYS QG 13 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 18 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 VAL QG 38 no 70.0 99.0 0.433 0.438 0.004 4 0 no 0.165 0 0
1 22 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 25 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 8 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.070 0 0
1 26 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QB 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 27 LYS QE 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 27 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 29 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.040 0 0
1 30 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 30 GLN QE 5 no 45.0 100.0 0.067 0.067 0.000 13 5 no 0.024 0 0
1 30 GLN QG 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.050 0 0
1 32 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 4 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.036 0 0
1 33 LEU QD 3 no 100.0 100.0 3.255 3.255 0.000 16 8 no 0.040 0 0
1 34 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QB 14 no 5.0 6.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 35 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 TYR QB 6 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.125 0 0
1 38 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 38 LEU QD 2 no 100.0 100.0 5.057 5.057 0.000 16 6 no 0.010 0 0
1 39 LYS QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PHE QB 18 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.201 0 0
stop_
save_
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