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 |
|
|
552129 |
2m0d   |
18806 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0d
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 1
_Stereo_assign_list.Deassign_percentage 4.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.729
_Stereo_assign_list.Total_e_high_states 7.062
_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 PRO QB 17 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 3 PRO QD 21 yes 100.0 97.2 0.808 0.831 0.023 3 2 no 0.221 0 0
1 4 TYR QB 14 no 100.0 100.0 1.772 1.773 0.001 12 1 no 0.067 0 0
1 4 TYR QD 23 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 CYS QB 3 no 100.0 5.3 0.005 0.090 0.085 28 6 no 0.346 0 0
1 7 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 8 TYR QB 10 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.020 0 0
1 9 CYS QB 6 yes 100.0 56.5 0.181 0.321 0.139 23 4 no 0.749 0 1
1 10 GLY QA 18 no 100.0 99.8 0.049 0.049 0.000 7 0 no 0.398 0 0
1 11 ARG QB 2 no 80.0 36.8 0.006 0.017 0.011 31 14 no 0.295 0 0
1 11 ARG QD 7 no 45.0 69.2 0.014 0.020 0.006 19 12 no 0.238 0 0
1 11 ARG QG 12 no 55.0 1.1 0.001 0.070 0.069 13 8 no 0.497 0 0
1 13 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 13 PHE QD 22 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 ASP QB 16 no 80.0 76.5 0.069 0.090 0.021 9 1 no 0.575 0 1
1 16 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 19 LYS QB 9 yes 100.0 98.1 0.768 0.783 0.015 14 0 no 0.180 0 0
1 20 MET QB 5 no 80.0 88.2 0.641 0.726 0.086 23 1 no 0.748 0 3
1 22 HIS QB 8 no 85.0 97.3 0.073 0.075 0.002 16 0 no 0.110 0 0
1 23 LEU QB 4 no 95.0 99.8 0.365 0.366 0.001 26 8 no 0.098 0 0
1 23 LEU QD 1 no 50.0 30.0 0.544 1.811 1.267 35 9 yes 2.273 9 10
1 24 GLU QG 11 no 15.0 70.3 0.006 0.008 0.003 13 0 no 0.131 0 0
1 26 HIS QB 19 no 10.0 100.0 0.032 0.032 0.000 5 0 no 0.000 0 0
stop_
save_
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