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 |
|
|
560555 |
2ls9   |
18418 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ls9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 16.1
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 41.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 18.026
_Stereo_assign_list.Total_e_high_states 45.903
_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 3 GLY QA 22 no 90.0 89.3 0.851 0.953 0.101 2 0 no 0.965 0 1
1 4 SER QB 28 no 90.0 55.5 0.072 0.130 0.058 1 0 no 0.728 0 1
1 5 PHE QB 21 no 90.0 99.7 0.674 0.676 0.002 2 0 no 0.143 0 0
1 6 PHE QB 20 no 30.0 7.1 0.014 0.205 0.190 2 0 yes 1.106 1 2
1 7 LYS QB 4 no 60.0 33.0 0.438 1.328 0.890 4 2 yes 1.745 3 5
1 7 LYS QD 16 no 60.0 58.1 0.591 1.017 0.426 3 1 yes 1.307 6 9
1 7 LYS QE 24 no 70.0 42.0 0.672 1.602 0.930 2 2 no 0.865 0 1
1 7 LYS QG 6 no 40.0 14.4 0.015 0.102 0.087 4 3 no 0.393 0 0
1 8 LYS QB 15 no 90.0 84.5 1.847 2.186 0.339 3 1 yes 1.227 1 5
1 8 LYS QD 14 no 30.0 5.4 0.019 0.347 0.328 3 1 yes 0.948 0 7
1 8 LYS QE 17 no 30.0 40.5 0.418 1.032 0.614 3 3 no 0.538 0 5
1 8 LYS QG 13 no 70.0 60.9 0.532 0.874 0.341 3 1 yes 0.739 0 7
1 11 HIS QB 11 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 VAL QG 10 no 90.0 74.4 0.001 0.001 0.000 3 0 no 0.069 0 0
1 13 GLY QA 9 no 20.0 53.7 0.019 0.035 0.016 3 0 no 0.191 0 0
1 14 LYS QB 12 yes 100.0 79.6 1.147 1.440 0.293 3 1 no 0.518 0 1
1 14 LYS QD 27 no 70.0 82.5 1.454 1.762 0.309 1 0 yes 1.844 7 7
1 14 LYS QE 31 yes 90.0 88.6 0.245 0.277 0.031 1 1 no 0.518 0 1
1 14 LYS QG 26 yes 80.0 81.6 0.842 1.032 0.190 1 0 yes 1.035 1 2
1 15 HIS QB 19 yes 100.0 99.5 1.828 1.838 0.010 2 0 no 0.157 0 0
1 16 VAL QG 8 no 70.0 92.7 0.081 0.088 0.006 3 0 no 0.149 0 0
1 17 GLY QA 7 no 60.0 37.9 0.102 0.270 0.168 3 0 yes 1.434 1 2
1 18 LYS QB 25 no 30.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 18 LYS QD 23 no 70.0 38.4 0.153 0.398 0.245 2 1 yes 1.237 3 3
1 18 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 LEU QB 18 yes 100.0 99.7 1.808 1.814 0.006 2 0 no 0.197 0 0
1 24 TYR QB 3 no 100.0 98.8 0.454 0.459 0.005 4 1 no 0.172 0 0
1 24 TYR QD 5 no 50.0 44.4 5.435 12.235 6.799 4 3 yes 3.359 10 10
1 24 TYR QE 29 no 100.0 100.0 4.988 4.988 0.000 1 1 no 0.000 0 0
1 25 LEU QB 2 no 80.0 32.3 2.072 6.420 4.348 4 1 yes 3.774 5 9
1 25 LEU QD 1 no 50.0 46.1 1.104 2.396 1.291 6 0 yes 1.578 2 16
stop_
save_
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