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 |
|
|
640704 |
6ed9   |
30506 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ed9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_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 0.161
_Stereo_assign_list.Total_e_high_states 172.297
_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 DT Q2' 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 DG Q2' 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 DG Q2 16 no 100.0 100.0 10.314 10.314 0.001 4 0 no 0.034 0 0
1 3 DG Q2' 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 DG Q2 15 no 100.0 100.0 10.592 10.594 0.002 4 0 no 0.050 0 0
1 4 DG Q2' 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 DG Q2 14 no 100.0 100.0 10.408 10.409 0.000 4 0 no 0.027 0 0
1 5 DC Q2' 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 DC Q4 13 no 100.0 99.9 10.791 10.801 0.010 4 0 no 0.097 0 0
1 6 DG Q2 12 no 100.0 100.0 10.574 10.576 0.002 4 0 no 0.048 0 0
1 7 DG Q2' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 DG Q2 11 no 100.0 100.0 10.471 10.472 0.001 4 0 no 0.029 0 0
1 8 DG Q2' 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 DG Q2 10 no 100.0 100.0 10.541 10.544 0.003 4 0 no 0.105 0 0
1 9 DA Q2' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 DA Q6 9 no 100.0 99.8 10.625 10.644 0.019 4 0 no 0.152 0 0
2 1 DT Q2' 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 DC Q2' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 DC Q4 8 no 100.0 99.8 11.148 11.166 0.018 4 0 no 0.115 0 0
2 3 DC Q2' 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 DC Q4 7 no 100.0 99.9 11.137 11.151 0.014 4 0 no 0.112 0 0
2 4 DC Q2' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 DC Q4 6 no 100.0 99.8 11.197 11.217 0.020 4 0 no 0.157 0 0
2 5 DG Q2' 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 DG Q2 5 no 100.0 100.0 10.544 10.547 0.003 4 0 no 0.066 0 0
2 6 DC Q2' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 DC Q4 4 no 100.0 99.9 11.177 11.194 0.016 4 0 no 0.126 0 0
2 7 DC Q2' 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 DC Q4 3 no 100.0 99.8 11.235 11.252 0.017 4 0 no 0.121 0 0
2 8 DC Q2' 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 DC Q4 2 no 100.0 99.9 10.971 10.985 0.015 4 0 no 0.100 0 0
2 9 DA Q2' 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 DA Q6 1 no 100.0 99.8 10.412 10.431 0.019 4 0 no 0.209 0 0
stop_
save_
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