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 |
|
|
565811 |
2lxw   |
18700 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 3.227
_Stereo_assign_list.Total_e_high_states 68.457
_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 8 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 TYR QD 24 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.214 0 0
1 16 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ILE QG 27 no 100.0 96.0 0.340 0.354 0.014 3 0 no 0.228 0 0
1 18 LEU QB 8 no 100.0 89.8 3.169 3.531 0.362 10 3 no 0.999 0 5
1 18 LEU QD 2 no 100.0 99.2 19.300 19.463 0.163 17 6 no 0.628 0 3
1 19 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 ARG QD 17 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 20 ARG QB 35 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.176 0 0
1 20 ARG QG 34 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.382 0 0
1 21 CYS QB 5 no 100.0 89.8 4.046 4.507 0.461 14 0 no 0.936 0 8
1 23 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.029 0 0
1 27 LEU QD 3 no 100.0 96.3 15.491 16.094 0.603 16 3 no 0.760 0 7
1 28 LEU QB 7 no 100.0 98.0 4.118 4.203 0.085 12 6 no 0.366 0 0
1 28 LEU QD 1 no 100.0 96.9 10.729 11.077 0.348 31 11 no 0.566 0 2
1 29 PRO QB 19 no 100.0 93.5 2.849 3.047 0.198 5 1 no 0.602 0 4
1 29 PRO QD 6 no 100.0 98.1 0.973 0.992 0.019 13 6 no 0.308 0 0
1 29 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QG 26 no 100.0 95.1 0.933 0.982 0.049 3 0 no 0.311 0 0
1 32 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 10 no 100.0 95.9 1.836 1.913 0.078 8 4 no 0.448 0 0
1 33 LEU QD 4 no 100.0 0.0 0.000 0.014 0.014 16 10 no 0.424 0 0
1 35 GLN QG 13 no 93.3 96.2 1.018 1.058 0.040 6 0 no 0.596 0 1
1 36 HIS QB 14 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 CYS QB 12 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.478 0 0
1 42 TRP QB 11 no 100.0 100.0 0.390 0.390 0.000 6 0 no 0.000 0 0
1 43 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 VAL QG 20 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.417 0 0
1 54 PHE QD 25 no 46.7 4.5 0.035 0.782 0.747 3 0 yes 1.637 6 6
stop_
save_
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