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 |
|
|
486340 |
2rp0   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rp0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 8.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 28
_Stereo_assign_list.Total_e_low_states 0.106
_Stereo_assign_list.Total_e_high_states 2.148
_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 U Q5' 5 no 96.4 86.0 0.004 0.005 0.001 8 0 no 0.296 0 0
1 2 C Q5' 9 no 89.3 99.8 0.690 0.691 0.001 7 1 no 0.090 0 0
1 3 C Q5' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 G Q5' 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 5 G Q5' 8 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.135 0 0
1 6 U Q5' 13 no 25.0 98.1 0.413 0.421 0.008 6 0 no 0.185 0 0
1 9 A Q5' 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 C Q5' 14 no 78.6 99.6 0.108 0.108 0.000 6 1 no 0.079 0 0
1 11 U Q5' 2 yes 78.6 87.1 0.228 0.262 0.034 11 2 no 0.388 0 0
1 12 C Q5' 15 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 13 C Q5' 4 no 14.3 30.4 0.002 0.007 0.005 9 2 no 0.276 0 0
1 14 G Q5' 17 no 28.6 97.5 0.021 0.022 0.001 5 0 no 0.048 0 0
1 15 G Q5' 16 no 100.0 99.5 0.459 0.461 0.002 5 0 no 0.123 0 0
1 16 A Q5' 3 no 0.0 0.0 0.000 0.010 0.010 10 2 no 0.172 0 0
1 17 G Q5' 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 A Q5' 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 19 A Q5' 7 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.029 0 0
1 20 A Q5' 12 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.189 0 0
1 21 C Q5' 11 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.196 0 0
1 22 A Q5' 1 no 100.0 0.0 0.000 0.010 0.010 12 2 no 0.188 0 0
1 23 A Q5' 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 24 A Q5' 6 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.055 0 0
1 25 G Q5' 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 U Q5' 10 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.143 0 0
1 27 C Q5' 19 yes 89.3 100.0 0.116 0.116 0.000 5 1 no 0.026 0 0
stop_
save_
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