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 |
|
|
451798 |
2rpt   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.3
_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 0.250
_Stereo_assign_list.Total_e_high_states 37.988
_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 1 G Q2 30 no 100.0 99.5 1.469 1.476 0.007 1 0 no 0.192 0 0
1 1 G Q5' 5 no 100.0 99.9 0.363 0.363 0.000 7 2 no 0.043 0 0
1 2 G Q2 29 no 100.0 98.9 1.232 1.246 0.014 1 0 no 0.182 0 0
1 2 G Q5' 20 no 100.0 100.0 0.032 0.032 0.000 2 0 no 0.000 0 0
1 3 C Q4 4 no 100.0 99.3 2.794 2.813 0.019 9 3 no 0.211 0 0
1 3 C Q5' 12 no 30.0 8.8 0.003 0.029 0.026 4 0 no 0.336 0 0
1 4 C Q4 7 no 100.0 97.9 2.338 2.389 0.050 7 3 no 0.464 0 0
1 5 C Q5' 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 G Q2 28 no 100.0 99.7 0.899 0.902 0.002 1 0 no 0.145 0 0
1 6 G Q5' 16 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 C Q4 2 no 100.0 99.8 5.575 5.584 0.010 12 4 no 0.279 0 0
1 7 C Q5' 11 no 100.0 100.0 0.043 0.043 0.000 4 0 no 0.000 0 0
1 8 C Q4 1 no 100.0 99.3 4.412 4.443 0.031 13 4 no 0.353 0 0
1 8 C Q5' 19 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.139 0 0
1 9 G Q2 27 no 100.0 100.0 1.691 1.691 0.000 1 0 no 0.037 0 0
1 9 G Q5' 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 A Q5' 8 no 100.0 99.8 0.083 0.084 0.000 6 0 no 0.036 0 0
1 11 A Q5' 9 no 80.0 87.0 0.073 0.084 0.011 6 1 no 0.339 0 0
1 12 A Q5' 15 yes 100.0 100.0 0.140 0.140 0.000 3 0 no 0.000 0 0
1 12 A Q6 25 no 100.0 99.5 1.563 1.571 0.008 1 0 no 0.160 0 0
1 13 G Q2 24 no 100.0 100.0 1.777 1.778 0.001 1 0 no 0.093 0 0
1 13 G Q5' 18 no 90.0 100.0 0.017 0.017 0.000 3 1 no 0.000 0 0
1 14 G Q2 23 no 100.0 97.2 0.927 0.954 0.026 1 0 no 0.232 0 0
1 14 G Q5' 14 no 100.0 100.0 0.139 0.139 0.000 3 0 no 0.000 0 0
1 15 C Q4 10 no 100.0 99.0 2.240 2.263 0.023 4 0 no 0.324 0 0
1 15 C Q5' 13 no 20.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 17 G Q2 22 no 100.0 99.8 1.450 1.453 0.003 1 0 no 0.115 0 0
1 18 G Q2 21 no 100.0 99.5 1.420 1.426 0.007 1 0 no 0.150 0 0
1 19 C Q4 6 no 100.0 100.0 3.394 3.394 0.000 7 3 no 0.000 0 0
1 20 C Q4 3 no 100.0 99.7 3.642 3.652 0.011 9 3 no 0.189 0 0
stop_
save_
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