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 |
|
|
596671 |
2n68   |
25754 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n68
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 40.7
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 14.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.621
_Stereo_assign_list.Total_e_high_states 20.689
_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 1 GLY QA 1 no 35.0 3.4 0.038 1.103 1.065 13 2 yes 1.347 7 18
1 2 LEU QB 12 no 55.0 28.6 0.128 0.447 0.319 5 2 yes 0.779 0 11
1 2 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 3 SER QB 7 yes 95.0 97.4 4.959 5.092 0.133 7 2 no 0.538 0 2
1 4 GLN QB 8 yes 85.0 84.8 0.632 0.746 0.114 6 0 yes 1.105 1 3
1 4 GLN QE 26 no 55.0 99.8 0.306 0.306 0.001 1 0 no 0.102 0 0
1 5 GLY QA 3 yes 95.0 62.2 0.903 1.451 0.548 8 4 no 0.373 0 0
1 6 VAL QG 23 no 5.0 93.5 0.001 0.001 0.000 3 0 no 0.036 0 0
1 7 GLU QB 6 yes 75.0 80.2 1.347 1.679 0.332 7 0 no 0.890 0 8
1 7 GLU QG 25 yes 95.0 97.8 0.228 0.233 0.005 1 0 no 0.228 0 0
1 8 PRO QB 22 no 90.0 97.7 0.021 0.022 0.000 3 0 no 0.419 0 0
1 8 PRO QD 17 no 100.0 100.0 0.056 0.056 0.000 4 0 no 0.886 0 1
1 8 PRO QG 21 yes 90.0 24.2 0.267 1.104 0.837 3 0 yes 1.135 5 22
1 9 ASP QB 10 yes 100.0 89.7 1.616 1.802 0.186 6 2 no 0.654 0 8
1 10 ILE QG 16 no 65.0 70.0 0.115 0.164 0.049 4 0 no 0.902 0 6
1 11 GLY QA 15 yes 85.0 91.0 0.758 0.833 0.075 4 0 no 0.790 0 2
1 12 GLN QB 5 no 80.0 39.7 0.064 0.161 0.097 7 0 no 0.735 0 8
1 14 TYR QB 2 yes 100.0 78.2 2.235 2.858 0.623 10 3 no 0.215 0 0
1 15 PHE QB 20 yes 100.0 99.7 1.289 1.293 0.003 3 0 no 0.193 0 0
1 16 GLU QB 18 no 100.0 83.4 0.216 0.259 0.043 4 1 no 0.538 0 2
1 17 GLU QB 9 yes 95.0 91.0 0.696 0.765 0.069 6 2 no 0.431 0 0
1 17 GLU QG 14 no 70.0 44.4 0.076 0.172 0.095 4 0 no 0.873 0 6
1 19 ARG QB 4 no 85.0 90.3 0.081 0.089 0.009 7 0 no 0.755 0 3
1 20 ILE QG 19 no 90.0 59.2 0.006 0.010 0.004 3 0 no 0.446 0 0
1 21 ASN QB 11 no 5.0 88.4 0.001 0.001 0.000 5 1 no 0.043 0 0
1 21 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 GLN QB 13 no 85.0 70.2 0.031 0.044 0.013 4 0 no 0.507 0 1
stop_
save_
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