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 |
|
|
593305 |
2n2o   |
25603 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 32.1
_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 0.252
_Stereo_assign_list.Total_e_high_states 32.187
_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' 27 yes 90.0 99.8 0.281 0.282 0.000 1 0 no 0.066 0 0
1 2 C Q5' 17 no 70.0 100.0 0.029 0.029 0.000 2 0 no 0.000 0 0
1 3 A Q5' 4 no 80.0 7.9 0.000 0.002 0.002 6 1 no 0.096 0 0
1 5 G Q2 26 no 100.0 100.0 1.574 1.574 0.000 1 0 no 0.000 0 0
1 5 G Q5' 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 U Q5' 13 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 U Q5' 16 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.110 0 0
1 9 U Q5' 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 C Q4 24 yes 100.0 100.0 2.047 2.048 0.001 1 0 no 0.051 0 0
1 10 C Q5' 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 U Q5' 1 no 100.0 99.7 1.978 1.984 0.006 11 0 no 0.114 0 0
1 12 G Q5' 6 no 100.0 99.9 0.802 0.803 0.001 5 0 no 0.077 0 0
1 13 U Q5' 2 no 100.0 100.0 3.007 3.007 0.000 9 0 no 0.046 0 0
1 14 G Q2 23 no 100.0 99.9 1.165 1.166 0.001 1 0 no 0.055 0 0
1 14 G Q5' 3 yes 90.0 92.9 0.273 0.294 0.021 6 1 no 0.196 0 0
1 15 A Q5' 7 no 100.0 99.7 3.220 3.230 0.009 4 0 no 0.155 0 0
1 15 A Q6 22 yes 100.0 99.6 3.278 3.292 0.015 1 0 no 0.133 0 0
1 16 A Q5' 14 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.114 0 0
1 16 A Q6 21 yes 100.0 99.9 2.842 2.845 0.003 1 0 no 0.068 0 0
1 17 A Q5' 5 no 100.0 98.5 3.824 3.884 0.060 5 0 no 0.259 0 0
1 17 A Q6 20 yes 100.0 99.7 2.693 2.700 0.007 1 0 no 0.135 0 0
1 18 A Q5' 12 no 100.0 0.0 0.000 0.011 0.011 3 0 no 0.163 0 0
1 18 A Q6 19 yes 100.0 100.0 2.163 2.164 0.001 1 0 no 0.061 0 0
1 19 C Q4 18 yes 100.0 100.0 1.933 1.933 0.000 1 0 no 0.011 0 0
1 19 C Q5' 11 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.039 0 0
1 20 G Q5' 10 no 40.0 96.5 0.008 0.008 0.000 3 0 no 0.033 0 0
1 21 G Q5' 9 yes 80.0 88.8 0.816 0.919 0.103 3 0 no 0.999 0 1
1 23 U Q5' 28 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.026 0 0
stop_
save_
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