NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
435173 |
2jym   |
15745 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jym
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 15
_Stereo_assign_list.Total_e_low_states 0.432
_Stereo_assign_list.Total_e_high_states 80.885
_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 36 no 100.0 99.9 5.311 5.316 0.005 2 0 no 0.131 0 0
1 1 G Q5' 15 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.178 0 0
1 2 G Q5' 16 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.051 0 0
1 3 C Q4 9 no 100.0 99.6 6.223 6.249 0.027 8 0 no 0.215 0 0
1 3 C Q5' 14 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 4 U Q5' 27 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 5 C Q4 19 no 100.0 99.8 5.428 5.438 0.010 6 0 no 0.140 0 0
1 5 C Q5' 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 G Q5' 6 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.077 0 0
1 7 C Q4 8 no 100.0 99.4 6.344 6.380 0.036 8 0 no 0.275 0 0
1 7 C Q5' 5 no 0.0 0.0 0.000 0.003 0.003 10 2 no 0.066 0 0
1 8 A Q5' 13 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.086 0 0
1 8 A Q6 28 no 100.0 98.2 6.954 7.081 0.127 4 0 no 0.609 0 1
1 9 G Q2 35 no 100.0 99.4 5.631 5.664 0.033 2 0 no 0.397 0 0
1 9 G Q5' 4 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 10 C Q4 34 no 100.0 99.3 5.952 5.996 0.044 2 0 no 0.313 0 0
1 10 C Q5' 26 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 A Q5' 3 no 100.0 0.0 0.000 0.007 0.007 10 2 no 0.141 0 0
1 12 G Q5' 25 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.054 0 0
1 13 G Q2 33 no 100.0 99.8 5.333 5.344 0.011 2 0 no 0.227 0 0
1 13 G Q5' 12 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.130 0 0
1 14 U Q5' 2 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.032 0 0
1 15 C Q4 18 no 100.0 99.9 4.886 4.889 0.003 6 0 no 0.110 0 0
1 15 C Q5' 11 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 16 U Q5' 24 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 G Q2 32 no 100.0 99.6 5.980 6.003 0.023 2 0 no 0.207 0 0
1 17 G Q5' 23 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 18 G Q2 31 no 100.0 100.0 5.221 5.223 0.002 2 0 no 0.066 0 0
1 18 G Q5' 22 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 A Q5' 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 A Q6 7 no 100.0 99.5 5.888 5.920 0.031 8 0 no 0.291 0 0
1 20 G Q2 30 no 100.0 99.9 5.589 5.594 0.005 2 0 no 0.117 0 0
1 20 G Q5' 1 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.045 0 0
1 21 U Q5' 20 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 C Q4 17 no 100.0 99.6 5.713 5.734 0.021 6 0 no 0.296 0 0
1 22 C Q5' 10 no 100.0 0.0 0.000 0.029 0.029 8 2 no 0.175 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 8:47:43 AM GMT (wattos1)