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 |
|
|
574391 |
2m3a   |
18951 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3a
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 10
_Stereo_assign_list.Total_e_low_states 0.008
_Stereo_assign_list.Total_e_high_states 83.608
_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 6 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 TRP QB 13 no 100.0 100.0 0.260 0.260 0.000 15 2 no 0.000 0 0
1 13 ARG QB 42 no 100.0 100.0 0.371 0.371 0.000 5 0 no 0.000 0 0
1 13 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 18 ASP QB 31 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 2 no 0.000 0 0
1 20 LEU QB 18 no 100.0 100.0 0.279 0.279 0.000 14 3 no 0.001 0 0
1 20 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 21 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 3 no 100.0 100.0 29.678 29.678 0.000 33 11 no 0.019 0 0
1 24 ILE QG 16 no 100.0 100.0 0.143 0.143 0.000 14 0 no 0.000 0 0
1 26 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 27 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 27 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PRO QB 9 no 100.0 100.0 3.002 3.003 0.001 18 5 no 0.100 0 0
1 29 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASP QB 11 no 90.0 100.0 0.123 0.123 0.000 16 4 no 0.006 0 0
1 36 TRP QB 8 no 100.0 100.0 1.887 1.887 0.000 21 7 no 0.010 0 0
1 38 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 VAL QG 2 no 100.0 100.0 6.527 6.527 0.000 33 5 no 0.000 0 0
1 40 LEU QB 21 no 100.0 99.9 1.289 1.290 0.001 14 5 no 0.050 0 0
1 40 LEU QD 5 no 100.0 99.9 4.393 4.399 0.005 27 7 no 0.163 0 0
1 41 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 22 no 100.0 100.0 2.128 2.128 0.000 13 6 no 0.014 0 0
1 42 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 43 LEU QB 14 no 100.0 100.0 4.174 4.174 0.000 15 6 no 0.015 0 0
1 43 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 45 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 VAL QG 7 no 100.0 100.0 6.103 6.103 0.000 25 1 no 0.024 0 0
1 49 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 50 GLU QB 36 no 100.0 100.0 0.301 0.301 0.000 7 0 no 0.002 0 0
1 50 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 PRO QB 10 no 100.0 100.0 2.440 2.440 0.000 17 6 no 0.018 0 0
1 51 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 PRO QG 27 no 100.0 100.0 0.542 0.542 0.000 11 1 no 0.001 0 0
1 52 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 VAL QG 1 no 100.0 100.0 6.039 6.039 0.000 37 11 no 0.002 0 0
1 55 ARG QB 26 no 90.0 100.0 0.252 0.252 0.000 11 1 no 0.000 0 0
1 55 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 15 no 100.0 100.0 1.234 1.234 0.000 14 0 no 0.000 0 0
1 59 ILE QG 17 no 100.0 100.0 1.795 1.795 0.000 14 1 no 0.003 0 0
1 61 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 62 LEU QB 20 no 100.0 100.0 0.814 0.814 0.000 14 5 no 0.000 0 0
1 62 LEU QD 4 no 100.0 100.0 5.379 5.379 0.000 29 5 no 0.005 0 0
1 64 TRP QB 6 no 100.0 100.0 0.207 0.207 0.000 26 4 no 0.005 0 0
1 65 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 66 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 67 PRO QD 25 no 100.0 100.0 2.852 2.852 0.000 11 0 no 0.017 0 0
1 67 PRO QG 53 no 100.0 100.0 1.387 1.387 0.000 3 0 no 0.002 0 0
stop_
save_
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