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 |
|
|
643940 |
6nl3   |
30556 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nl3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.280
_Stereo_assign_list.Total_e_high_states 61.284
_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 VAL QG 1 no 100.0 99.9 26.469 26.500 0.031 26 3 no 0.239 0 0
1 14 CYS QB 16 no 100.0 100.0 0.538 0.538 0.000 5 1 no 0.000 0 0
1 18 ARG QG 21 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 19 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QG 33 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.317 0 0
1 21 TYR QB 32 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.143 0 0
1 25 LEU QD 9 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.183 0 0
1 26 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 27 GLU QG 19 no 5.0 0.0 0.000 0.021 0.021 4 0 no 0.246 0 0
1 28 ASN QB 22 no 100.0 94.6 0.062 0.066 0.004 4 1 no 0.183 0 0
1 28 ASN QD 15 no 85.0 96.1 0.202 0.211 0.008 5 0 no 0.154 0 0
1 29 LEU QB 12 no 100.0 99.9 0.974 0.975 0.001 7 3 no 0.069 0 0
1 29 LEU QD 4 no 100.0 99.8 16.640 16.669 0.029 14 4 no 0.381 0 0
1 30 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASP QB 11 no 100.0 99.0 2.017 2.037 0.020 7 0 no 0.207 0 0
1 36 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 6 no 100.0 99.8 2.729 2.735 0.005 13 4 no 0.175 0 0
1 38 LEU QD 2 no 0.0 0.0 0.000 0.004 0.004 20 8 no 0.177 0 0
1 42 PHE QB 8 no 100.0 99.6 4.402 4.419 0.016 11 0 no 0.168 0 0
1 43 GLU QG 28 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.373 0 0
1 46 CYS QB 18 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 51 ILE QG 5 no 100.0 100.0 2.404 2.405 0.001 13 0 no 0.061 0 0
1 52 LYS QB 14 no 100.0 99.2 1.643 1.656 0.013 6 2 no 0.205 0 0
1 53 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 59 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TYR QB 7 no 100.0 96.4 1.712 1.776 0.065 12 4 no 0.310 0 0
1 61 LEU QB 10 no 100.0 99.0 1.212 1.224 0.013 8 2 no 0.212 0 0
1 61 LEU QD 3 no 100.0 0.0 0.000 0.007 0.007 14 2 no 0.191 0 0
1 71 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 74 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 80 LYS QB 23 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.218 0 0
stop_
save_
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