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 |
|
|
376913 |
1fzl   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fzl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 13.0
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 6
_Stereo_assign_list.Total_e_low_states 1172.958
_Stereo_assign_list.Total_e_high_states 1267.868
_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 DC Q2' 7 no 100.0 11.3 10.449 92.718 82.270 7 0 yes 4.783 42 42
1 2 DA Q2' 13 no 83.3 0.0 0.000 53.878 53.878 6 0 yes 3.725 36 36
1 3 DC Q2' 3 no 66.7 0.0 0.000 86.008 86.008 8 0 yes 5.253 48 48
1 4 DA Q2' 17 no 100.0 7.1 3.253 45.705 42.452 5 0 yes 3.656 30 30
1 5 DA Q2' 12 no 100.0 0.0 0.000 53.550 53.550 6 0 yes 4.017 36 36
1 6 DA Q2' 6 no 100.0 4.1 2.737 67.491 64.754 7 0 yes 4.071 42 42
1 7 DC Q2' 11 no 100.0 10.5 6.621 63.239 56.618 6 0 yes 4.448 36 36
1 8 DA Q2' 23 no 100.0 34.3 3.160 9.199 6.039 1 0 yes 2.493 6 6
1 10 DG Q2' 10 no 50.0 0.0 0.000 64.582 64.582 6 0 yes 4.694 36 36
1 11 DC Q2' 1 no 100.0 10.7 10.697 100.308 89.611 9 0 yes 4.325 54 54
1 12 DA Q2' 9 no 66.7 0.0 0.000 56.885 56.885 6 0 yes 4.213 36 36
1 13 DC Q2' 22 yes 100.0 33.7 3.150 9.338 6.188 1 0 yes 2.503 6 6
2 1 DG Q2' 16 no 100.0 7.8 3.829 49.029 45.199 5 0 yes 3.869 30 30
2 2 DT Q2' 8 no 83.3 0.0 0.000 58.727 58.727 6 0 yes 4.226 36 36
2 3 DG Q2' 20 no 100.0 28.7 9.907 34.564 24.657 3 0 yes 3.507 18 18
2 4 DC Q2' 5 no 100.0 13.4 15.165 112.898 97.733 7 0 yes 5.255 42 42
2 6 DT Q2' 4 no 100.0 2.8 1.719 62.127 60.409 7 0 yes 4.146 42 42
2 7 DG Q2' 15 no 100.0 19.9 11.754 58.938 47.184 5 0 yes 4.100 30 30
2 8 DT Q2' 21 yes 100.0 6.9 1.040 15.049 14.009 2 0 yes 2.740 12 12
2 9 DT Q2' 18 no 83.3 3.2 1.152 36.277 35.125 4 0 yes 3.479 24 24
2 10 DT Q2' 14 yes 100.0 21.2 9.173 43.349 34.175 5 0 yes 3.539 30 30
2 12 DT Q2' 2 no 16.7 0.0 0.000 71.428 71.428 8 0 yes 4.230 48 48
2 13 DG Q2' 19 no 100.0 4.9 1.104 22.582 21.478 3 0 yes 3.044 18 18
stop_
save_
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