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 |
|
|
383016 |
1ju7   |
5170 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ju7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 38.5
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.405
_Stereo_assign_list.Total_e_high_states 26.341
_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 8 G Q2 26 yes 100.0 100.0 1.178 1.178 0.000 1 0 no 0.031 0 0
1 8 G Q5' 12 no 20.0 100.0 0.023 0.023 0.000 3 0 no 0.000 0 0
1 9 G Q2 25 yes 100.0 99.9 0.986 0.987 0.001 1 0 no 0.099 0 0
1 9 G Q5' 11 no 60.0 99.9 0.527 0.528 0.001 3 0 no 0.051 0 0
1 10 C Q4 8 yes 100.0 99.9 2.144 2.145 0.001 5 2 no 0.063 0 0
1 10 C Q5' 10 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 C Q4 7 yes 100.0 99.9 2.274 2.277 0.003 5 2 no 0.089 0 0
1 11 C Q5' 5 no 100.0 99.9 0.482 0.482 0.000 5 0 no 0.024 0 0
1 12 C Q4 6 yes 100.0 99.9 2.640 2.643 0.003 5 1 no 0.083 0 0
1 12 C Q5' 19 no 80.0 62.7 0.584 0.932 0.348 2 0 yes 1.365 2 2
1 13 U Q5' 2 no 100.0 96.4 0.522 0.542 0.020 6 0 no 0.152 0 0
1 14 U Q5' 18 no 100.0 100.0 0.894 0.894 0.000 2 0 no 0.015 0 0
1 15 U Q5' 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 U Q5' 17 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 17 C Q5' 1 no 100.0 98.7 0.041 0.041 0.001 7 0 no 0.050 0 0
1 18 A Q5' 9 no 100.0 93.2 0.384 0.412 0.028 3 0 no 0.185 0 0
1 18 A Q6 23 no 100.0 99.8 1.712 1.716 0.004 1 0 no 0.190 0 0
1 19 G Q2 22 yes 100.0 100.0 0.490 0.490 0.000 1 0 no 0.012 0 0
1 19 G Q5' 16 no 70.0 72.1 2.395 3.321 0.926 2 0 yes 1.079 7 10
1 20 G Q2 21 yes 100.0 100.0 0.747 0.747 0.000 1 0 no 0.020 0 0
1 20 G Q5' 15 no 100.0 100.0 0.966 0.966 0.000 2 0 no 0.024 0 0
1 21 G Q2 20 yes 100.0 100.0 1.775 1.775 0.000 1 0 no 0.027 0 0
1 21 G Q5' 14 no 40.0 100.0 0.307 0.307 0.000 2 0 no 0.007 0 0
1 22 C Q4 4 yes 100.0 99.7 1.256 1.260 0.004 6 3 no 0.130 0 0
1 22 C Q5' 13 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.119 0 0
1 23 C Q4 3 yes 100.0 97.7 2.606 2.667 0.061 6 2 no 0.136 0 0
stop_
save_
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