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 |
|
|
587349 |
2mwx   |
25376 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwx
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 20
_Stereo_assign_list.Total_e_low_states 0.184
_Stereo_assign_list.Total_e_high_states 110.067
_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 5 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QD 8 no 100.0 100.0 3.569 3.569 0.001 15 4 no 0.078 0 0
1 9 CYS QB 2 no 100.0 99.9 14.482 14.493 0.012 31 7 no 0.128 0 0
1 10 GLN QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 11 GLN QB 13 no 100.0 98.1 0.860 0.877 0.017 8 3 no 0.163 0 0
1 11 GLN QE 30 no 100.0 100.0 1.272 1.272 0.000 1 0 no 0.000 0 0
1 11 GLN QG 9 no 100.0 100.0 3.987 3.988 0.001 15 6 no 0.057 0 0
1 12 CYS QB 6 no 100.0 99.6 6.133 6.161 0.027 17 7 no 0.149 0 0
1 13 GLN QE 25 no 100.0 100.0 2.814 2.814 0.000 3 1 no 0.002 0 0
1 13 GLN QG 14 no 100.0 100.0 2.802 2.802 0.000 8 4 no 0.005 0 0
1 15 GLU QG 22 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.181 0 0
1 17 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 CYS QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QG 10 no 100.0 99.8 1.924 1.927 0.003 10 0 no 0.191 0 0
1 22 LEU QD 27 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.253 0 0
1 24 CYS QB 24 no 90.0 98.1 1.132 1.153 0.022 3 1 no 0.335 0 0
1 25 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 HIS QB 7 no 100.0 99.9 1.892 1.893 0.001 16 3 no 0.099 0 0
1 28 LEU QB 5 no 100.0 99.9 5.336 5.342 0.007 20 8 no 0.179 0 0
1 28 LEU QD 1 no 100.0 99.9 21.616 21.631 0.014 39 18 no 0.165 0 0
1 29 CYS QB 3 no 100.0 99.9 21.204 21.224 0.020 29 6 no 0.149 0 0
1 31 GLY QA 18 no 100.0 100.0 2.127 2.127 0.000 6 1 no 0.000 0 0
1 32 CYS QB 4 no 100.0 99.7 5.582 5.600 0.019 23 10 no 0.163 0 0
1 33 LEU QB 11 no 100.0 99.9 3.694 3.698 0.004 9 0 no 0.121 0 0
1 34 GLU QB 16 no 100.0 100.0 2.206 2.206 0.000 7 1 no 0.002 0 0
1 37 GLY QA 15 no 100.0 99.9 2.815 2.817 0.002 7 0 no 0.145 0 0
1 38 MET QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QB 23 no 100.0 100.0 1.728 1.728 0.000 3 0 no 0.054 0 0
1 41 PRO QB 12 no 100.0 100.0 1.269 1.269 0.000 8 3 no 0.011 0 0
1 48 PRO QB 26 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.078 0 0
1 49 LEU QD 31 no 85.0 98.5 1.442 1.464 0.022 1 1 no 0.335 0 0
stop_
save_
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