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 |
|
|
564449 |
2ma1   |
19317 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ma1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 1
_Stereo_assign_list.Total_e_low_states 0.425
_Stereo_assign_list.Total_e_high_states 16.646
_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 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 LEU QB 22 no 100.0 0.0 0.000 0.010 0.010 8 2 no 0.098 0 0
1 9 LEU QD 5 no 100.0 88.3 0.426 0.482 0.056 14 2 no 0.215 0 0
1 10 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 TRP QB 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 13 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 13 ARG QD 3 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 13 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 16 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 PRO QB 13 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.042 0 0
1 23 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 23 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 ILE QG 19 no 100.0 0.0 0.000 0.058 0.058 8 0 no 0.242 0 0
1 28 PHE QB 12 no 100.0 100.0 1.398 1.398 0.000 12 4 no 0.000 0 0
1 29 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 33 LEU QB 14 no 100.0 100.0 1.027 1.027 0.000 10 0 no 0.014 0 0
1 34 LYS QB 27 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.103 0 0
1 36 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QB 26 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.100 0 0
1 38 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 40 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLY QA 35 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.069 0 0
1 47 LEU QB 6 no 100.0 0.0 0.000 0.015 0.015 14 4 no 0.122 0 0
1 47 LEU QD 17 no 100.0 100.0 0.430 0.430 0.000 10 4 no 0.000 0 0
1 48 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 52 GLY QA 34 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.050 0 0
1 53 VAL QG 2 no 100.0 100.0 2.129 2.129 0.000 18 2 no 0.000 0 0
1 55 GLY QA 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.036 0 0
1 56 ARG QG 43 no 100.0 0.0 0.000 0.041 0.041 2 0 no 0.202 0 0
1 57 LYS QB 33 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.101 0 0
1 58 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 TYR QB 11 no 100.0 0.0 0.000 0.029 0.029 12 2 no 0.171 0 0
1 62 GLY QA 8 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.069 0 0
1 64 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 1 no 100.0 99.4 10.349 10.406 0.057 23 2 no 0.239 0 0
1 66 LEU QB 16 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.090 0 0
1 66 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.023 0 0
1 68 VAL QG 25 no 100.0 12.6 0.006 0.048 0.042 6 0 no 0.204 0 0
1 69 VAL QG 7 no 100.0 88.5 0.456 0.515 0.059 13 0 no 0.234 0 0
1 74 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
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