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 |
|
|
448817 |
2obu   |
6681 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2obu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 27.5
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 40.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 21.079
_Stereo_assign_list.Total_e_high_states 35.125
_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 TYR QB 37 no 100.0 44.7 0.060 0.135 0.075 4 0 no 0.367 0 0
1 3 GLU QB 36 yes 95.0 66.1 0.191 0.288 0.098 4 0 no 0.941 0 3
1 4 GLY QA 22 no 100.0 40.9 0.564 1.381 0.817 7 0 yes 0.987 0 26
1 7 ILE QG 35 no 45.0 98.7 0.014 0.014 0.000 4 0 no 0.041 0 0
1 8 SER QB 16 no 100.0 13.0 0.061 0.466 0.405 8 0 no 0.579 0 9
1 9 ASP QB 28 no 100.0 57.9 0.159 0.276 0.116 6 0 no 0.344 0 0
1 10 TYR QB 8 yes 100.0 89.4 2.256 2.524 0.268 9 0 no 0.508 0 1
1 11 SER QB 15 yes 100.0 80.6 1.111 1.378 0.267 8 0 no 0.545 0 3
1 12 ILE QG 34 no 25.0 24.5 0.056 0.228 0.172 4 0 no 0.567 0 4
1 14 MET QB 21 no 60.0 1.8 0.008 0.416 0.408 7 0 yes 0.625 0 20
1 15 ASP QB 27 yes 100.0 71.1 0.899 1.264 0.365 6 0 yes 0.922 0 14
1 16 LYS QB 14 no 80.0 18.0 0.160 0.889 0.729 8 0 yes 1.259 2 21
1 17 ILE QG 26 yes 95.0 82.9 0.559 0.675 0.116 6 0 no 0.616 0 2
1 18 HIS QB 13 no 100.0 72.7 0.408 0.562 0.153 8 0 no 0.370 0 0
1 19 GLN QB 20 no 90.0 25.2 0.113 0.449 0.336 7 0 no 0.927 0 8
1 19 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 19 GLN QG 7 no 30.0 19.2 0.056 0.292 0.236 10 4 no 0.465 0 0
1 20 GLN QB 12 no 25.0 3.9 0.031 0.809 0.778 8 0 yes 1.376 2 35
1 20 GLN QE 23 no 20.0 44.2 0.106 0.241 0.134 7 6 no 0.321 0 0
1 20 GLN QG 6 no 65.0 92.7 0.143 0.155 0.011 11 7 no 0.771 0 6
1 21 ASP QB 30 yes 85.0 40.6 0.361 0.888 0.527 5 0 yes 1.655 3 6
1 22 PHE QB 9 no 100.0 35.8 0.157 0.437 0.281 9 1 no 0.716 0 3
1 23 VAL QG 2 yes 100.0 86.5 0.858 0.992 0.134 17 4 yes 1.058 1 3
1 24 ASN QB 10 no 45.0 21.8 0.093 0.425 0.333 9 4 yes 0.627 0 22
1 24 ASN QD 3 no 65.0 59.0 0.091 0.155 0.063 13 7 no 0.771 0 6
1 25 TRP QB 4 no 100.0 9.2 0.068 0.737 0.669 12 0 yes 0.577 0 30
1 26 LEU QD 5 yes 100.0 6.8 0.142 2.078 1.937 11 0 yes 1.488 20 20
1 27 LEU QD 11 no 100.0 100.0 0.057 0.057 0.000 8 0 no 0.000 0 0
1 29 GLN QE 1 no 70.0 23.4 2.128 9.092 6.963 21 0 yes 2.345 53 85
1 31 GLY QA 29 no 70.0 18.9 0.272 1.440 1.168 5 0 yes 1.715 10 15
1 32 LYS QB 40 no 65.0 46.7 0.148 0.316 0.169 1 0 no 0.735 0 7
1 33 LYS QB 25 yes 100.0 46.1 0.539 1.169 0.630 6 0 yes 0.662 0 26
1 34 ASN QB 18 yes 100.0 36.7 0.638 1.738 1.100 8 4 yes 1.289 12 23
1 34 ASN QD 31 no 45.0 100.0 0.069 0.069 0.000 5 4 no 0.000 0 0
1 35 ASP QB 24 no 40.0 7.8 0.090 1.154 1.064 6 0 yes 2.269 7 21
1 38 HIS QB 19 yes 100.0 87.6 1.068 1.220 0.152 7 0 no 0.584 0 1
1 39 ASN QB 17 no 85.0 61.8 0.279 0.451 0.172 8 4 no 0.968 0 5
1 39 ASN QD 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 ILE QG 39 no 50.0 7.8 0.018 0.235 0.217 2 0 yes 0.899 0 10
1 42 GLN QB 33 no 85.0 50.4 0.015 0.029 0.014 4 0 no 0.316 0 0
stop_
save_
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