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 |
|
|
408006 |
1ymo   |
6477 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ymo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.070
_Stereo_assign_list.Total_e_high_states 56.219
_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 30 no 100.0 100.0 2.520 2.520 0.000 1 0 no 0.023 0 0
1 2 G Q2 29 no 100.0 99.8 0.442 0.443 0.001 1 0 no 0.041 0 0
1 3 G Q2 22 no 100.0 100.0 1.913 1.914 0.001 2 0 no 0.050 0 0
1 4 C Q4 12 no 100.0 100.0 3.821 3.821 0.000 4 0 no 0.043 0 0
1 6 G Q2 6 no 100.0 99.9 4.050 4.055 0.004 5 0 no 0.075 0 0
1 11 U Q5' 21 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.273 0 0
1 15 G Q2 28 no 100.0 99.9 1.882 1.883 0.001 1 0 no 0.053 0 0
1 16 C Q4 11 no 100.0 99.9 0.803 0.804 0.001 4 0 no 0.067 0 0
1 18 G Q2 20 no 100.0 100.0 1.468 1.469 0.001 2 0 no 0.072 0 0
1 19 A Q6 19 no 100.0 100.0 0.943 0.943 0.000 2 0 no 0.036 0 0
1 20 C Q4 10 no 100.0 99.9 1.198 1.199 0.001 4 0 no 0.050 0 0
1 24 C Q4 15 no 100.0 100.0 1.088 1.088 0.000 3 0 no 0.037 0 0
1 25 A Q6 18 no 100.0 100.0 3.142 3.143 0.001 2 0 no 0.051 0 0
1 26 G Q2 17 no 100.0 99.9 1.379 1.380 0.001 2 0 no 0.049 0 0
1 27 C Q4 9 no 100.0 100.0 3.177 3.178 0.001 4 0 no 0.078 0 0
1 28 C Q4 8 no 100.0 99.9 2.207 2.209 0.002 4 0 no 0.047 0 0
1 29 C Q4 27 no 100.0 100.0 2.343 2.344 0.000 1 0 no 0.022 0 0
1 30 C Q5' 1 yes 100.0 98.7 0.295 0.299 0.004 12 2 no 0.131 0 0
1 35 A Q6 23 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 36 A Q6 3 no 100.0 99.2 4.458 4.494 0.035 6 1 no 0.177 0 0
1 37 A Q6 14 no 100.0 100.0 0.947 0.947 0.000 3 0 no 0.025 0 0
1 38 A Q6 5 no 100.0 100.0 4.767 4.769 0.002 5 0 no 0.061 0 0
1 39 A Q6 2 no 100.0 100.0 4.540 4.542 0.001 6 0 no 0.043 0 0
1 40 A Q6 4 no 100.0 100.0 2.882 2.882 0.000 5 0 no 0.031 0 0
1 41 G Q2 13 no 100.0 100.0 1.154 1.154 0.000 3 0 no 0.018 0 0
1 43 C Q4 7 no 100.0 99.7 0.800 0.803 0.002 4 0 no 0.083 0 0
1 44 A Q6 16 no 100.0 100.0 1.087 1.087 0.000 2 0 no 0.039 0 0
1 45 G Q2 26 no 100.0 100.0 1.895 1.896 0.001 1 0 no 0.049 0 0
1 46 C Q4 25 no 100.0 100.0 0.945 0.945 0.000 1 0 no 0.037 0 0
1 47 A Q5' 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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