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 |
|
|
561184 |
2m18   |
18847 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m18
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 10
_Stereo_assign_list.Total_e_low_states 0.139
_Stereo_assign_list.Total_e_high_states 58.080
_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 40 no 100.0 100.0 2.044 2.044 0.000 1 0 no 0.023 0 0
1 1 G Q5' 16 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 2 G Q2 39 no 100.0 100.0 1.467 1.467 0.000 1 0 no 0.064 0 0
1 2 G Q5' 4 no 100.0 83.5 0.163 0.196 0.032 9 0 no 0.202 0 0
1 3 G Q2 38 no 100.0 100.0 1.449 1.449 0.000 1 0 no 0.000 0 0
1 3 G Q5' 8 no 100.0 100.0 2.729 2.729 0.000 6 0 no 0.005 0 0
1 7 G Q2 37 no 100.0 100.0 1.643 1.643 0.000 1 0 no 0.021 0 0
1 8 G Q2 36 no 100.0 99.8 1.781 1.784 0.004 1 0 no 0.097 0 0
1 9 G Q2 35 no 100.0 99.9 1.911 1.912 0.001 1 0 no 0.057 0 0
1 10 U Q5' 15 no 100.0 100.0 1.196 1.196 0.000 4 0 no 0.007 0 0
2 1 G Q2 34 no 100.0 100.0 1.960 1.960 0.000 1 0 no 0.015 0 0
2 1 G Q5' 14 no 10.0 98.1 0.002 0.002 0.000 4 0 no 0.013 0 0
2 2 G Q2 33 no 100.0 100.0 1.397 1.397 0.000 1 0 no 0.026 0 0
2 2 G Q5' 3 no 100.0 86.5 0.183 0.212 0.029 9 0 no 0.216 0 0
2 3 G Q2 32 no 100.0 100.0 1.503 1.503 0.000 1 0 no 0.006 0 0
2 3 G Q5' 7 no 100.0 100.0 2.420 2.421 0.001 6 0 no 0.076 0 0
2 7 G Q2 31 no 100.0 100.0 1.809 1.809 0.000 1 0 no 0.024 0 0
2 8 G Q2 30 no 100.0 99.9 1.826 1.829 0.003 1 0 no 0.099 0 0
2 9 G Q2 29 no 100.0 99.9 1.877 1.878 0.001 1 0 no 0.060 0 0
2 10 U Q5' 13 no 100.0 100.0 1.259 1.259 0.000 4 0 no 0.000 0 0
3 1 G Q2 28 no 100.0 100.0 1.969 1.969 0.000 1 0 no 0.009 0 0
3 1 G Q5' 12 no 10.0 70.8 0.000 0.000 0.000 4 0 no 0.012 0 0
3 2 G Q2 27 no 100.0 100.0 1.416 1.416 0.000 1 0 no 0.040 0 0
3 2 G Q5' 2 no 100.0 82.9 0.155 0.186 0.032 9 0 no 0.205 0 0
3 3 G Q2 26 no 100.0 100.0 1.445 1.445 0.000 1 0 no 0.019 0 0
3 3 G Q5' 6 no 100.0 100.0 2.994 2.994 0.000 6 0 no 0.047 0 0
3 7 G Q2 25 no 100.0 100.0 1.849 1.850 0.000 1 0 no 0.032 0 0
3 8 G Q2 24 no 100.0 99.9 1.835 1.837 0.003 1 0 no 0.083 0 0
3 9 G Q2 23 no 100.0 99.9 1.897 1.898 0.001 1 0 no 0.052 0 0
3 10 U Q5' 11 no 100.0 100.0 1.089 1.089 0.000 4 0 no 0.004 0 0
4 1 G Q2 22 no 100.0 100.0 1.962 1.962 0.000 1 0 no 0.006 0 0
4 1 G Q5' 10 no 10.0 98.9 0.002 0.002 0.000 4 0 no 0.013 0 0
4 2 G Q2 21 no 100.0 100.0 1.475 1.475 0.000 1 0 no 0.012 0 0
4 2 G Q5' 1 no 100.0 88.8 0.208 0.235 0.026 9 0 no 0.204 0 0
4 3 G Q2 20 no 100.0 100.0 1.443 1.443 0.000 1 0 no 0.000 0 0
4 3 G Q5' 5 no 100.0 100.0 2.884 2.884 0.000 6 0 no 0.058 0 0
4 7 G Q2 19 no 100.0 100.0 1.786 1.787 0.001 1 0 no 0.059 0 0
4 8 G Q2 18 no 100.0 99.9 1.754 1.756 0.002 1 0 no 0.085 0 0
4 9 G Q2 17 no 100.0 99.9 1.863 1.865 0.002 1 0 no 0.080 0 0
4 10 U Q5' 9 no 100.0 100.0 1.296 1.296 0.000 4 0 no 0.036 0 0
stop_
save_
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