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 |
|
|
565024 |
2lxk   |
18680 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.9
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 50.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 91.891
_Stereo_assign_list.Total_e_high_states 334.592
_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 2 GLU QB 52 no 100.0 0.0 0.000 0.045 0.045 2 2 no 0.496 0 0
1 3 GLN QB 6 yes 100.0 21.9 5.698 26.025 20.327 15 0 yes 3.958 75 111
1 3 GLN QE 23 no 95.0 79.0 14.519 18.374 3.855 6 0 yes 1.691 33 59
1 6 VAL QG 1 no 100.0 95.2 64.581 67.862 3.281 53 14 yes 1.429 12 88
1 7 LYS QB 11 no 100.0 69.2 1.141 1.649 0.509 11 2 yes 1.225 3 9
1 7 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 16 no 100.0 89.5 7.028 7.854 0.826 8 0 yes 1.187 1 25
1 13 LYS QG 37 no 100.0 0.0 0.000 0.256 0.256 4 0 no 0.763 0 6
1 15 PHE QB 39 no 100.0 98.6 2.188 2.219 0.031 3 0 no 0.634 0 1
1 17 PHE QB 49 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.166 0 0
1 18 ILE QG 4 no 95.0 58.7 1.688 2.875 1.187 18 6 yes 1.062 2 28
1 19 GLU QB 15 no 60.0 47.5 0.905 1.906 1.001 9 2 yes 1.137 5 21
1 19 GLU QG 19 no 100.0 30.4 2.059 6.773 4.714 7 0 yes 2.184 27 47
1 22 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 26 VAL QG 3 no 100.0 95.3 22.957 24.084 1.126 31 6 yes 1.551 9 21
1 27 PHE QB 36 no 100.0 100.0 0.422 0.422 0.000 4 0 no 0.000 0 0
1 28 VAL QG 25 no 100.0 0.0 0.000 0.063 0.063 6 2 no 0.712 0 1
1 29 HIS QB 35 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.397 0 0
1 31 SER QB 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.089 0 0
1 34 GLN QB 22 no 100.0 95.9 2.324 2.423 0.099 6 0 no 0.909 0 3
1 34 GLN QE 26 no 80.0 0.0 0.000 8.563 8.563 6 4 yes 2.004 23 46
1 36 ASP QB 34 no 100.0 0.0 0.000 0.053 0.053 4 0 no 0.451 0 0
1 39 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 33 no 100.0 0.0 0.000 7.611 7.611 4 0 yes 4.443 20 27
1 41 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 LEU QD 18 no 100.0 0.0 0.000 0.072 0.072 8 6 no 0.453 0 0
1 42 ASP QB 29 no 90.0 58.2 0.658 1.131 0.473 5 2 yes 1.086 2 12
1 43 GLU QB 20 no 95.0 43.8 1.196 2.727 1.532 7 2 yes 1.982 8 20
1 43 GLU QG 45 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.293 0 0
1 45 GLN QB 9 no 100.0 78.0 9.870 12.652 2.783 13 7 yes 1.175 5 42
1 45 GLN QE 27 no 100.0 0.0 0.000 0.039 0.039 6 6 no 0.444 0 0
1 45 GLN QG 8 no 100.0 81.9 15.452 18.857 3.406 14 4 yes 1.489 25 62
1 47 VAL QG 2 no 100.0 91.6 39.076 42.656 3.581 33 3 yes 2.289 16 62
1 49 PHE QB 10 no 35.0 7.8 0.287 3.676 3.389 11 2 yes 2.185 28 53
1 50 ASP QB 21 no 95.0 0.0 0.000 1.486 1.486 6 0 yes 1.461 10 30
1 51 VAL QG 5 no 100.0 84.5 7.705 9.122 1.417 16 2 yes 1.458 6 34
1 52 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QB 28 no 100.0 97.0 0.926 0.955 0.029 5 0 no 0.599 0 1
1 55 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QB 24 no 85.0 99.0 0.938 0.948 0.009 6 2 no 0.203 0 0
1 58 PRO QD 41 no 100.0 67.9 1.452 2.138 0.686 2 0 yes 1.625 4 14
1 58 PRO QG 30 no 100.0 81.6 3.205 3.928 0.723 5 3 yes 1.321 3 9
1 59 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASN QB 31 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.116 0 0
1 62 ASN QD 14 no 100.0 84.2 13.785 16.366 2.581 9 0 yes 1.633 32 41
1 63 VAL QG 17 no 90.0 0.0 0.000 1.415 1.415 8 2 yes 1.530 5 19
1 64 GLN QB 13 no 100.0 92.1 10.652 11.562 0.910 10 0 yes 1.587 3 17
1 65 LYS QB 12 no 100.0 77.3 5.831 7.540 1.709 11 5 yes 1.767 7 42
1 65 LYS QD 7 no 90.0 33.8 6.157 18.229 12.072 15 6 yes 2.942 76 133
stop_
save_
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