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 |
|
|
450365 |
2rlu   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rlu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 19.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.553
_Stereo_assign_list.Total_e_high_states 31.882
_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 26 no 100.0 100.0 2.025 2.025 0.000 1 0 no 0.000 0 0
1 1 G Q5' 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 G Q2 25 no 100.0 100.0 1.889 1.889 0.000 1 0 no 0.000 0 0
1 2 G Q5' 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 U Q5' 10 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 U Q5' 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 G Q2 23 no 100.0 100.0 1.826 1.826 0.000 1 0 no 0.000 0 0
1 6 C Q4 9 no 100.0 100.0 2.280 2.280 0.000 2 0 no 0.000 0 0
1 6 C Q5' 8 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 G Q2 22 no 100.0 100.0 1.678 1.678 0.000 1 0 no 0.000 0 0
1 7 G Q5' 21 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 G Q2 20 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.166 0 0
1 8 G Q5' 7 no 100.0 98.6 0.257 0.261 0.004 2 0 no 0.123 0 0
1 9 G Q5' 6 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 U Q5' 19 no 90.0 96.8 1.774 1.832 0.058 1 0 no 0.613 0 1
1 11 C Q4 18 yes 100.0 100.0 1.144 1.144 0.000 1 0 no 0.000 0 0
1 11 C Q5' 1 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 C Q4 5 yes 100.0 93.4 1.907 2.042 0.135 2 0 no 0.413 0 0
1 13 C Q5' 17 no 90.0 79.0 4.009 5.077 1.068 1 0 yes 2.598 1 7
1 14 G Q2 16 no 100.0 100.0 1.927 1.927 0.000 1 0 no 0.000 0 0
1 15 C Q4 4 yes 100.0 92.8 1.804 1.945 0.141 2 0 no 0.402 0 0
1 16 A Q6 15 no 100.0 100.0 1.995 1.995 0.000 1 0 no 0.000 0 0
1 17 A Q6 14 no 100.0 100.0 1.977 1.977 0.000 1 0 no 0.000 0 0
1 18 C Q4 3 yes 100.0 92.4 1.811 1.959 0.148 2 0 no 0.401 0 0
1 18 C Q5' 2 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 C Q4 13 yes 100.0 100.0 2.022 2.022 0.000 1 0 no 0.000 0 0
stop_
save_
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