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 |
|
|
610298 |
2n90   |
25872 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n90
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 14.3
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 25.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 179.798
_Stereo_assign_list.Total_e_high_states 235.942
_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 5 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 PRO QD 21 no 90.0 100.0 0.220 0.220 0.000 2 0 no 0.000 0 0
1 9 GLY QA 14 no 100.0 100.0 0.014 0.014 0.000 3 0 no 0.315 0 0
1 10 VAL QG 10 no 100.0 78.4 0.197 0.252 0.054 6 0 no 0.290 0 0
1 11 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 VAL QG 3 no 90.0 28.9 19.271 66.752 47.481 10 0 yes 9.943 18 19
1 14 VAL QG 9 no 80.0 2.4 0.087 3.637 3.550 6 0 yes 1.921 10 10
1 16 LEU QB 13 no 100.0 100.0 1.123 1.123 0.000 3 0 no 0.000 0 0
1 18 VAL QG 8 no 100.0 5.7 0.050 0.873 0.823 6 0 yes 0.904 0 10
1 19 PHE QB 7 yes 100.0 99.8 0.325 0.325 0.001 6 0 no 0.031 0 0
1 21 CYS QB 6 no 100.0 97.6 0.277 0.284 0.007 6 0 no 0.085 0 0
1 22 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 LEU QD 12 no 70.0 24.2 0.083 0.345 0.262 3 0 no 0.530 0 3
1 23 PHE QB 2 no 100.0 100.0 0.091 0.091 0.000 10 0 no 0.348 0 0
1 24 LEU QB 20 no 100.0 69.1 0.000 0.001 0.000 2 0 no 0.052 0 0
1 24 LEU QD 4 no 100.0 5.9 5.629 96.053 90.424 8 0 yes 5.391 50 55
1 25 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LEU QB 24 no 100.0 100.0 0.042 0.042 0.000 1 0 no 0.377 0 0
1 27 LEU QD 11 yes 100.0 100.0 0.189 0.189 0.000 4 0 no 0.000 0 0
1 28 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 16 yes 100.0 92.7 2.178 2.351 0.173 3 1 no 0.000 0 0
1 29 LEU QB 5 no 100.0 99.7 0.001 0.001 0.000 6 0 no 0.100 0 0
1 30 VAL QG 1 no 100.0 97.8 10.864 11.105 0.241 10 0 no 0.658 0 3
1 32 ASN QD 15 yes 90.0 21.4 0.641 2.992 2.351 3 1 yes 1.315 1 1
1 35 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 VAL QG 23 no 100.0 100.0 2.323 2.323 0.000 1 0 no 0.011 0 0
2 14 VAL QG 22 no 100.0 26.7 12.363 46.352 33.989 1 0 yes 5.976 10 10
2 16 LEU QD 17 no 80.0 28.6 0.177 0.620 0.442 2 0 yes 0.737 0 10
stop_
save_
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