NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373113 |
1dox   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dox
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_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 3
_Stereo_assign_list.Total_e_low_states 0.252
_Stereo_assign_list.Total_e_high_states 6.446
_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 SER QB 1 no 33.3 89.1 0.041 0.046 0.005 8 0 no 0.114 0 0
1 3 TYR QB 31 no 66.7 98.3 0.190 0.193 0.003 2 0 no 0.098 0 0
1 5 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QG 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 9 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.138 0 0
1 12 GLY QA 8 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.217 0 0
1 13 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QG 27 no 33.3 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 14 SER QB 3 no 66.7 99.7 1.389 1.393 0.003 6 0 no 0.085 0 0
1 15 SER QB 7 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.156 0 0
1 16 ILE QG 26 no 100.0 96.5 0.842 0.872 0.030 2 0 no 0.216 0 0
1 18 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 19 SER QB 24 no 66.7 100.0 0.078 0.078 0.000 2 0 no 0.000 0 0
1 26 ASP QB 6 no 100.0 99.5 0.370 0.372 0.002 4 0 no 0.072 0 0
1 30 GLU QG 2 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.112 0 0
1 33 LEU QB 23 no 100.0 0.0 0.000 0.093 0.093 2 0 no 0.369 0 0
1 34 ASP QB 22 no 0.0 0.0 0.000 0.041 0.041 2 0 no 0.263 0 0
1 55 SER QB 21 no 33.3 99.0 0.008 0.008 0.000 2 0 no 0.015 0 0
1 56 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLY QA 5 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.082 0 0
1 73 TYR QB 4 no 100.0 98.2 0.707 0.720 0.013 4 0 no 0.192 0 0
1 85 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 HIS QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QB 15 no 100.0 100.0 1.343 1.343 0.000 2 0 no 0.002 0 0
1 94 ASP QB 14 no 100.0 99.5 0.619 0.622 0.003 2 0 no 0.081 0 0
1 95 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 TYR QB 12 no 100.0 99.6 0.585 0.588 0.003 2 0 no 0.054 0 0
stop_
save_
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