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 |
|
|
448509 |
2nxu   |
15229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nxu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 22.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.862
_Stereo_assign_list.Total_e_high_states 10.663
_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 13 GLU QB 31 no 60.0 9.1 0.052 0.567 0.515 1 0 yes 1.222 4 4
1 15 VAL QG 9 no 80.0 87.1 1.533 1.759 0.227 4 0 no 0.927 0 3
1 18 LEU QD 30 no 90.0 77.5 0.061 0.078 0.018 2 0 no 0.884 0 1
1 22 TYR QB 8 no 100.0 92.0 1.185 1.289 0.103 4 0 no 0.697 0 2
1 27 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QB 28 no 70.0 93.7 0.242 0.259 0.016 2 0 no 0.357 0 0
1 33 GLY QA 10 no 10.0 82.1 0.073 0.089 0.016 3 0 no 0.309 0 0
1 39 ASN QB 27 no 100.0 0.0 0.000 0.113 0.113 2 0 no 0.497 0 0
1 40 MET QB 26 no 100.0 0.0 0.000 0.419 0.419 2 0 yes 1.888 1 2
1 53 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TYR QB 24 no 0.0 0.0 0.000 0.023 0.023 2 0 no 0.339 0 0
1 59 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QB 21 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.310 0 0
1 65 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 72 LEU QB 6 no 100.0 0.0 0.000 0.074 0.074 4 0 no 0.498 0 0
1 73 LEU QB 5 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.322 0 0
1 82 VAL QG 19 no 60.0 76.4 0.283 0.370 0.088 2 0 no 0.643 0 1
1 84 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QB 17 no 100.0 0.0 0.000 0.712 0.712 2 0 yes 1.086 3 8
1 94 PHE QB 16 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0
1 100 ASN QB 4 no 100.0 0.0 0.000 1.100 1.100 4 0 yes 1.986 3 6
1 103 MET QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QB 14 no 100.0 0.0 0.000 0.175 0.175 2 0 no 0.692 0 3
1 106 PHE QB 13 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.250 0 0
1 107 LEU QD 3 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.531 0 1
1 112 GLU QB 2 no 20.0 1.1 0.004 0.386 0.381 4 0 yes 1.189 2 4
1 113 CYS QB 1 no 90.0 17.7 0.368 2.077 1.709 4 0 yes 2.031 9 10
1 130 TRP QB 12 no 100.0 0.0 0.000 1.029 1.029 2 0 yes 2.384 3 5
1 134 CYS QB 11 no 0.0 0.0 0.000 0.067 0.067 2 0 no 0.591 0 1
stop_
save_
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