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 |
|
|
557196 |
2rsk   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rsk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 27.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 11.557
_Stereo_assign_list.Total_e_high_states 40.690
_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 Q5' 16 no 100.0 0.0 0.000 0.051 0.051 16 0 no 0.307 0 0
1 2 G Q5' 8 no 90.0 100.0 0.368 0.368 0.000 19 2 no 0.018 0 0
1 3 A Q5' 6 no 100.0 100.0 0.000 0.000 0.000 20 3 no 0.046 0 0
1 4 G Q5' 4 no 100.0 80.3 4.042 5.033 0.991 22 2 yes 1.370 3 5
1 5 G Q5' 12 no 100.0 63.0 2.636 4.182 1.546 18 2 yes 1.257 4 18
1 6 A Q5' 22 no 100.0 67.2 6.020 8.955 2.935 9 1 yes 2.313 8 19
1 7 G Q5' 14 no 90.0 70.4 0.066 0.093 0.028 17 0 no 0.295 0 0
1 8 G Q5' 2 no 70.0 100.0 0.014 0.014 0.000 22 0 no 0.000 0 0
1 9 A Q5' 18 no 90.0 72.8 0.000 0.001 0.000 15 0 no 0.071 0 0
1 11 G Q5' 10 no 100.0 83.1 0.660 0.794 0.135 18 1 no 0.379 0 0
1 12 A Q5' 20 no 100.0 100.0 0.063 0.063 0.000 12 1 no 0.361 0 0
2 1 G Q5' 15 no 100.0 0.0 0.000 0.072 0.072 16 0 no 0.379 0 0
2 2 G Q5' 7 no 90.0 100.0 0.388 0.388 0.000 19 2 no 0.023 0 0
2 3 A Q5' 5 no 30.0 58.8 0.001 0.001 0.000 20 3 no 0.045 0 0
2 4 G Q5' 3 no 100.0 84.2 3.960 4.705 0.745 22 2 yes 1.151 1 7
2 5 G Q5' 11 no 100.0 60.1 2.639 4.389 1.751 18 2 yes 1.244 6 19
2 6 A Q5' 21 no 100.0 70.5 7.546 10.701 3.155 9 1 yes 2.201 11 18
2 7 G Q5' 13 no 70.0 77.7 0.029 0.038 0.008 17 0 no 0.211 0 0
2 8 G Q5' 1 no 20.0 100.0 0.005 0.005 0.000 22 0 no 0.000 0 0
2 9 A Q5' 17 no 10.0 94.5 0.001 0.001 0.000 15 0 no 0.022 0 0
2 11 G Q5' 9 no 100.0 81.7 0.629 0.770 0.141 18 1 no 0.381 0 0
2 12 A Q5' 19 no 100.0 100.0 0.066 0.066 0.000 12 1 no 0.382 0 0
stop_
save_
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