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 |
|
|
649333 |
6pv1   |
30642 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6pv1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 17.9
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 14.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.655
_Stereo_assign_list.Total_e_high_states 38.198
_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 2 PRO QB 19 no 70.0 35.2 0.037 0.106 0.068 7 3 no 0.411 0 0
1 2 PRO QD 11 no 70.0 42.0 0.079 0.188 0.109 10 6 no 0.411 0 0
1 2 PRO QG 21 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 3 PHE QB 5 no 100.0 100.0 0.638 0.638 0.000 16 8 no 0.000 0 0
1 5 CYS QB 7 no 100.0 97.1 2.378 2.449 0.071 15 2 no 0.379 0 0
1 7 TRP QB 3 yes 100.0 78.2 1.233 1.578 0.345 18 3 no 0.712 0 5
1 9 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 CYS QB 8 no 100.0 87.0 1.320 1.517 0.197 15 3 yes 1.027 1 1
1 11 GLY QA 17 no 100.0 72.9 0.232 0.318 0.086 7 1 no 0.908 0 1
1 12 LYS QG 13 yes 80.0 17.3 0.346 2.006 1.660 8 0 yes 1.492 4 23
1 13 ARG QG 14 yes 90.0 65.0 1.159 1.783 0.624 7 0 yes 1.021 1 11
1 14 PHE QB 2 no 100.0 63.1 2.938 4.655 1.717 22 7 no 0.519 0 4
1 16 ARG QD 23 no 70.0 37.4 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 ARG QG 18 no 50.0 42.9 0.412 0.960 0.548 7 2 yes 1.225 4 10
1 17 SER QB 12 no 20.0 24.2 0.013 0.055 0.041 8 0 no 0.550 0 1
1 18 ASP QB 16 no 100.0 100.0 0.001 0.001 0.000 7 1 no 0.099 0 0
1 19 GLU QB 9 yes 80.0 94.9 1.943 2.048 0.104 13 3 no 0.557 0 1
1 20 LEU QB 4 no 100.0 100.0 1.729 1.729 0.000 16 6 no 0.000 0 0
1 20 LEU QD 1 no 100.0 100.0 15.738 15.738 0.000 24 11 no 0.000 0 0
1 22 ARG QB 15 no 100.0 70.8 0.098 0.138 0.040 7 1 no 0.602 0 3
1 22 ARG QD 28 no 80.0 22.0 0.012 0.057 0.044 2 1 no 0.536 0 2
1 23 HIS QB 6 no 100.0 99.9 0.816 0.816 0.000 15 1 no 0.060 0 0
1 24 LYS QE 24 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 25 ARG QG 20 no 100.0 100.0 0.046 0.046 0.000 5 0 no 0.425 0 0
1 27 HIS QB 10 yes 100.0 100.0 1.374 1.374 0.000 10 0 no 0.000 0 0
1 29 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 22 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.059 0 0
1 31 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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