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 |
|
|
369082 |
1b60   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b60
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 30.0
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1316.119
_Stereo_assign_list.Total_e_high_states 1435.974
_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' 13 no 100.0 10.3 8.984 87.479 78.495 6 0 yes 5.333 6 6
1 2 DG Q2' 19 no 100.0 22.5 9.576 42.528 32.952 4 0 yes 3.651 4 4
1 3 DT Q2' 18 no 100.0 0.0 0.000 41.934 41.934 4 0 yes 4.178 4 4
1 4 DA Q2' 8 no 100.0 13.7 10.480 76.606 66.126 7 0 yes 4.025 7 7
1 5 DC Q2' 17 yes 100.0 2.1 1.474 71.082 69.608 5 0 yes 5.310 5 5
1 7 DC Q2' 7 no 100.0 18.3 16.195 88.400 72.206 7 0 yes 4.429 7 7
1 8 DA Q2' 12 no 100.0 2.8 1.546 54.337 52.791 6 0 yes 3.974 6 6
1 9 DT Q2' 16 no 100.0 3.0 1.459 47.887 46.428 5 0 yes 4.100 5 5
1 10 DG Q2' 11 no 100.0 0.0 0.000 64.403 64.403 6 0 yes 4.177 6 6
2 1 DG Q2' 2 yes 100.0 3.5 3.040 86.553 83.513 9 0 yes 4.118 9 9
2 2 DC Q2' 3 no 100.0 0.0 0.000 104.999 104.999 8 0 yes 5.422 8 8
2 3 DA Q2' 10 no 100.0 2.7 1.512 55.343 53.831 6 0 yes 4.045 6 6
2 4 DT Q2' 6 yes 100.0 4.7 3.023 64.011 60.987 7 0 yes 4.331 7 7
2 5 DG Q2' 9 yes 100.0 7.1 5.412 75.794 70.382 6 0 yes 4.534 6 6
2 6 DC Q2' 5 yes 100.0 3.7 3.338 91.254 87.915 7 0 yes 5.281 7 7
2 7 DG Q2' 15 no 100.0 22.1 11.205 50.691 39.486 5 0 yes 3.580 5 5
2 8 DT Q2' 14 no 100.0 6.0 3.074 50.812 47.738 5 0 yes 4.211 5 5
2 9 DA Q2' 4 no 100.0 13.7 10.048 73.380 63.332 7 0 yes 3.900 7 7
2 10 DC Q2' 1 no 100.0 11.3 20.351 180.525 160.174 11 0 yes 6.652 11 11
2 11 DG Q2' 20 yes 100.0 32.7 9.138 27.954 18.816 3 0 yes 2.706 3 3
stop_
save_
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