NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452127 |
2rqj   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 10.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 12.5
_Stereo_assign_list.Model_count 9
_Stereo_assign_list.Total_e_low_states 4.823
_Stereo_assign_list.Total_e_high_states 14.406
_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 8 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.000 0 0
1 1 G Q5' 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 2 G Q2 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 G Q5' 24 yes 100.0 99.6 0.175 0.176 0.001 13 0 no 0.075 0 0
1 3 A Q5' 18 no 77.8 24.4 0.208 0.850 0.642 15 0 yes 1.137 2 7
1 3 A Q6 2 no 66.7 91.5 0.034 0.037 0.003 19 6 no 0.063 0 0
1 4 G Q2 6 no 100.0 88.4 2.510 2.839 0.329 17 1 no 0.727 0 5
1 5 G Q2 34 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 5 G Q5' 17 no 100.0 50.4 0.000 0.000 0.000 15 0 no 0.015 0 0
1 6 A Q5' 16 no 88.9 71.5 0.063 0.089 0.025 15 0 no 0.722 0 2
1 7 G Q2 20 no 44.4 14.8 0.183 1.241 1.058 15 4 yes 1.406 6 9
1 7 G Q5' 28 no 55.6 87.7 0.145 0.166 0.020 12 0 no 0.296 0 0
1 8 G Q2 38 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.009 0 0
1 8 G Q5' 10 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 9 A Q5' 15 no 100.0 100.0 0.000 0.000 0.000 15 0 no 0.033 0 0
1 9 A Q6 4 no 100.0 78.7 0.005 0.007 0.001 18 4 no 0.091 0 0
1 10 G Q5' 32 no 100.0 94.0 0.670 0.713 0.043 9 0 no 0.223 0 0
1 11 G Q2 26 no 100.0 99.9 0.286 0.287 0.000 13 2 no 0.026 0 0
1 11 G Q5' 37 no 100.0 100.0 0.629 0.629 0.000 3 0 no 0.002 0 0
1 12 A Q5' 22 yes 100.0 24.6 0.204 0.830 0.626 14 0 yes 1.036 2 9
2 1 G Q2 7 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.000 0 0
2 1 G Q5' 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 2 G Q2 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 G Q5' 23 yes 88.9 99.9 0.104 0.104 0.000 13 0 no 0.036 0 0
2 3 A Q5' 14 no 55.6 24.7 0.219 0.884 0.666 15 0 yes 1.148 4 6
2 3 A Q6 1 no 55.6 87.8 0.022 0.025 0.003 19 6 no 0.056 0 0
2 4 G Q2 5 no 100.0 91.2 1.853 2.030 0.178 17 1 no 0.769 0 1
2 5 G Q2 33 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 5 G Q5' 13 no 100.0 100.0 0.000 0.000 0.000 15 0 no 0.006 0 0
2 6 A Q5' 12 no 66.7 50.9 0.036 0.071 0.035 15 0 no 0.608 0 1
2 7 G Q2 19 no 77.8 8.2 0.088 1.074 0.986 15 4 yes 1.202 4 9
2 7 G Q5' 27 no 77.8 90.6 0.299 0.330 0.031 12 0 no 0.439 0 0
2 8 G Q2 36 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.011 0 0
2 8 G Q5' 9 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 9 A Q5' 11 no 100.0 100.0 0.000 0.000 0.000 15 0 no 0.027 0 0
2 9 A Q6 3 no 100.0 78.5 0.005 0.006 0.001 18 4 no 0.083 0 0
2 10 G Q5' 31 no 100.0 93.8 0.648 0.691 0.043 9 0 no 0.226 0 0
2 11 G Q2 25 no 100.0 100.0 0.307 0.307 0.000 13 2 no 0.020 0 0
2 11 G Q5' 35 no 100.0 100.0 0.717 0.717 0.000 3 0 no 0.011 0 0
2 12 A Q5' 21 yes 100.0 56.8 0.172 0.304 0.131 14 0 no 0.483 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, July 2, 2024 11:38:30 AM GMT (wattos1)