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 |
|
|
486244 |
2rm4   |
11009 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rm4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 10.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 13.8
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 4.895
_Stereo_assign_list.Total_e_high_states 43.333
_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 8 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 10 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLY QA 26 no 100.0 100.0 0.051 0.051 0.000 1 0 no 0.000 0 0
1 15 VAL QG 19 no 100.0 100.0 1.282 1.282 0.000 2 0 no 0.000 0 0
1 16 SER QB 25 no 100.0 100.0 0.093 0.093 0.000 1 0 no 0.000 0 0
1 19 CYS QB 18 no 100.0 78.8 0.017 0.022 0.005 2 0 no 0.077 0 0
1 24 GLY QA 5 no 100.0 100.0 0.097 0.097 0.000 4 0 no 0.000 0 0
1 25 VAL QG 1 no 100.0 100.0 6.120 6.120 0.000 6 4 no 0.000 0 0
1 26 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 26 PHE QD 8 yes 100.0 66.8 3.034 4.541 1.507 4 2 yes 1.350 22 22
1 26 PHE QE 10 no 100.0 51.5 1.888 3.669 1.781 3 2 yes 1.577 22 22
1 27 GLN QE 7 no 100.0 100.0 1.111 1.111 0.000 4 2 no 0.000 0 0
1 28 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QD 24 no 100.0 100.0 1.962 1.962 0.000 1 0 no 0.000 0 0
1 32 GLN QE 15 no 100.0 100.0 0.175 0.175 0.000 2 0 no 0.000 0 0
1 34 SER QB 4 no 100.0 100.0 3.429 3.430 0.000 4 0 no 0.017 0 0
1 41 VAL QG 14 no 100.0 100.0 1.566 1.566 0.000 2 0 no 0.000 0 0
1 44 PHE QD 3 yes 100.0 99.8 7.343 7.356 0.013 5 0 no 0.139 0 0
1 46 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 GLY QA 13 no 100.0 100.0 0.155 0.155 0.000 2 0 no 0.000 0 0
1 48 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 VAL QG 9 no 77.3 56.7 0.362 0.638 0.277 3 2 yes 0.841 0 13
1 58 VAL QG 12 no 100.0 100.0 0.506 0.506 0.000 2 0 no 0.000 0 0
1 59 LEU QD 6 yes 100.0 74.5 3.837 5.150 1.313 4 2 yes 1.322 44 44
1 67 ILE QG 23 no 100.0 100.0 0.746 0.746 0.000 1 0 no 0.000 0 0
1 68 ASP QB 22 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.115 0 0
1 69 LEU QD 2 no 100.0 100.0 4.658 4.658 0.000 5 0 no 0.000 0 0
1 72 PRO QD 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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