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 |
|
|
375507 |
1f5u   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f5u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 1
_Stereo_assign_list.Total_e_low_states 0.068
_Stereo_assign_list.Total_e_high_states 97.690
_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 28 no 100.0 99.9 4.617 4.619 0.002 2 0 no 0.040 0 0
1 2 G Q2 27 no 100.0 99.9 4.851 4.858 0.006 2 0 no 0.075 0 0
1 4 G Q2 26 no 100.0 99.9 4.946 4.953 0.007 2 0 no 0.082 0 0
1 5 G Q2 25 no 100.0 99.9 4.827 4.832 0.005 2 0 no 0.061 0 0
1 6 G Q2 24 no 100.0 99.9 4.612 4.615 0.002 2 0 no 0.035 0 0
1 7 A Q6 14 no 100.0 100.0 2.178 2.178 0.000 3 0 no 0.000 0 0
1 8 G Q2 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 C Q4 13 no 100.0 100.0 2.423 2.423 0.000 3 0 no 0.011 0 0
1 10 C Q5' 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 G Q2 22 no 100.0 100.0 5.524 5.526 0.002 2 0 no 0.046 0 0
1 12 U Q5' 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 C Q4 2 no 100.0 100.0 2.657 2.658 0.000 5 0 no 0.020 0 0
1 13 C Q5' 4 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.118 0 0
1 14 C Q4 12 no 100.0 100.0 2.448 2.448 0.000 3 0 no 0.003 0 0
1 15 C Q4 11 no 100.0 100.0 2.243 2.243 0.000 3 0 no 0.000 0 0
1 16 A Q6 34 no 100.0 100.0 2.622 2.622 0.001 1 0 no 0.023 0 0
1 17 C Q4 10 no 100.0 100.0 2.506 2.506 0.000 3 0 no 0.010 0 0
1 18 C Q4 33 no 100.0 100.0 2.019 2.019 0.000 1 0 no 0.000 0 0
2 1 G Q2 21 no 100.0 100.0 5.327 5.328 0.000 2 0 no 0.011 0 0
2 2 G Q2 20 no 100.0 100.0 4.834 4.836 0.002 2 0 no 0.038 0 0
2 4 G Q2 19 no 100.0 99.9 4.821 4.824 0.003 2 0 no 0.048 0 0
2 5 G Q2 18 no 100.0 100.0 4.701 4.702 0.001 2 0 no 0.032 0 0
2 6 G Q2 17 no 100.0 100.0 4.572 4.574 0.002 2 0 no 0.036 0 0
2 7 A Q6 9 no 100.0 100.0 1.870 1.870 0.000 3 0 no 0.000 0 0
2 8 G Q2 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 C Q4 8 no 100.0 100.0 2.443 2.443 0.000 3 0 no 0.020 0 0
2 10 C Q5' 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 11 G Q2 15 no 100.0 100.0 5.622 5.623 0.001 2 0 no 0.035 0 0
2 12 U Q5' 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 13 C Q4 1 no 100.0 100.0 2.613 2.613 0.000 5 0 no 0.000 0 0
2 13 C Q5' 3 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.133 0 0
2 14 C Q4 7 no 100.0 100.0 2.565 2.565 0.000 3 0 no 0.007 0 0
2 15 C Q4 6 no 100.0 100.0 2.359 2.359 0.000 3 0 no 0.000 0 0
2 16 A Q6 30 no 100.0 100.0 2.724 2.724 0.000 1 0 no 0.012 0 0
2 17 C Q4 5 no 100.0 100.0 2.526 2.526 0.000 3 0 no 0.006 0 0
2 18 C Q4 29 no 100.0 100.0 2.171 2.171 0.000 1 0 no 0.000 0 0
stop_
save_
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