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 |
|
|
369640 |
1be5   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1be5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 50.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 14.3
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 5.648
_Stereo_assign_list.Total_e_high_states 114.439
_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' 24 yes 100.0 100.0 2.195 2.195 0.000 30 4 no 0.000 0 0
1 1 DT Q5' 28 no 100.0 91.1 2.816 3.090 0.275 19 4 yes 0.524 0 1
1 4 DA Q2' 8 yes 100.0 100.0 3.050 3.050 0.000 41 4 no 0.000 0 0
1 4 DA Q5' 10 no 100.0 88.9 9.097 10.234 1.137 40 4 yes 0.846 0 2
1 8 DA Q2' 1 yes 100.0 96.7 12.386 12.807 0.420 46 4 no 0.498 0 0
1 8 DA Q5' 15 no 100.0 93.5 9.559 10.227 0.668 38 4 yes 0.555 0 1
1 10 DT Q2' 26 yes 100.0 100.0 1.556 1.556 0.000 23 4 no 0.000 0 0
1 10 DT Q5' 20 no 100.0 75.6 4.888 6.463 1.575 33 4 yes 0.841 0 2
2 1 DA Q2' 21 yes 100.0 100.0 2.030 2.030 0.000 33 12 no 0.000 0 0
2 1 DA Q5' 27 no 100.0 100.0 0.578 0.578 0.000 22 8 no 0.000 0 0
2 2 DC Q2' 9 yes 100.0 99.4 6.061 6.097 0.036 41 16 no 0.000 0 0
2 2 DC Q5' 16 no 100.0 79.4 3.547 4.468 0.921 38 16 no 0.000 0 0
2 3 DG Q2' 13 yes 100.0 100.0 1.560 1.560 0.000 40 16 no 0.000 0 0
2 3 DG Q5' 19 no 100.0 100.0 0.697 0.697 0.000 34 16 no 0.000 0 0
2 4 DT Q2' 6 yes 100.0 99.7 5.629 5.647 0.018 43 19 no 0.000 0 0
2 4 DT Q5' 22 no 100.0 100.0 0.399 0.399 0.000 33 16 no 0.000 0 0
2 5 DG Q2' 2 yes 100.0 98.3 10.293 10.475 0.183 44 16 no 0.000 0 0
2 5 DG Q5' 17 no 100.0 100.0 4.602 4.602 0.000 36 16 no 0.000 0 0
2 6 DC Q2' 4 yes 100.0 100.0 3.184 3.184 0.000 43 17 no 0.000 0 0
2 6 DC Q5' 7 no 100.0 100.0 1.369 1.369 0.000 42 19 no 0.000 0 0
2 7 DC Q2' 3 yes 100.0 99.7 8.091 8.113 0.022 43 17 no 0.000 0 0
2 7 DC Q5' 12 no 100.0 100.0 0.767 0.767 0.000 40 16 no 0.000 0 0
2 8 DT Q2' 5 yes 100.0 99.5 2.122 2.134 0.012 43 19 no 0.000 0 0
2 8 DT Q5' 14 no 100.0 100.0 2.060 2.060 0.000 39 17 no 0.000 0 0
2 9 DG Q2' 11 yes 100.0 100.0 5.973 5.973 0.000 40 16 no 0.000 0 0
2 9 DG Q5' 18 no 100.0 100.0 1.841 1.841 0.000 35 17 no 0.000 0 0
2 10 DA Q2' 25 yes 100.0 100.0 0.793 0.793 0.000 24 8 no 0.000 0 0
2 10 DA Q5' 23 no 100.0 81.2 1.648 2.030 0.382 31 15 no 0.000 0 0
stop_
save_
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