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 |
|
|
412405 |
2b87   |
6806 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2b87
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 0.429
_Stereo_assign_list.Total_e_high_states 59.405
_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 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 8 no 100.0 100.0 0.353 0.353 0.000 25 2 no 0.000 0 0
1 18 ASN QB 34 no 100.0 100.0 0.987 0.987 0.000 6 0 no 0.000 0 0
1 19 LEU QD 3 no 100.0 100.0 0.523 0.523 0.000 31 2 no 0.000 0 0
1 21 ASN QB 16 no 100.0 100.0 0.682 0.682 0.000 14 3 no 0.005 0 0
1 22 LEU QB 30 no 100.0 100.0 0.418 0.418 0.000 8 5 no 0.000 0 0
1 22 LEU QD 2 no 100.0 100.0 4.475 4.475 0.000 32 5 no 0.000 0 0
1 25 VAL QG 21 no 100.0 100.0 0.281 0.281 0.000 11 0 no 0.000 0 0
1 27 VAL QG 12 no 100.0 100.0 5.778 5.778 0.000 17 1 no 0.000 0 0
1 34 LEU QB 26 no 100.0 80.1 0.029 0.037 0.007 9 3 no 0.223 0 0
1 34 LEU QD 9 no 100.0 100.0 1.950 1.950 0.000 25 5 no 0.000 0 0
1 36 ASP QB 25 no 100.0 74.8 0.253 0.339 0.085 9 0 no 0.293 0 0
1 44 LEU QD 5 no 100.0 100.0 2.249 2.249 0.000 29 0 no 0.000 0 0
1 45 LEU QD 11 no 100.0 100.0 2.234 2.234 0.000 20 0 no 0.000 0 0
1 51 LEU QD 17 no 100.0 100.0 0.200 0.200 0.000 12 0 no 0.000 0 0
1 55 GLN QB 19 no 100.0 99.8 3.948 3.957 0.009 12 3 no 0.107 0 0
1 58 LYS QB 37 no 85.0 65.1 0.156 0.240 0.084 3 0 no 0.296 0 0
2 4 LYS QB 29 no 100.0 100.0 0.150 0.150 0.000 8 0 no 0.000 0 0
2 5 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
2 15 GLU QB 27 no 65.0 33.6 0.008 0.023 0.015 8 0 no 0.236 0 0
2 18 ARG QB 20 no 100.0 93.4 1.098 1.175 0.077 11 0 no 0.289 0 0
2 19 LEU QB 23 no 100.0 100.0 0.244 0.244 0.000 11 4 no 0.000 0 0
2 19 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 22 3 no 0.000 0 0
2 22 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 22 LEU QD 7 no 100.0 100.0 4.559 4.559 0.000 27 3 no 0.000 0 0
2 23 ASN QB 33 yes 100.0 100.0 0.119 0.119 0.000 6 0 no 0.000 0 0
2 25 LEU QB 32 no 100.0 60.3 0.055 0.092 0.036 7 3 no 0.293 0 0
2 25 LEU QD 18 no 100.0 100.0 1.492 1.492 0.000 12 3 no 0.000 0 0
2 26 GLN QB 15 no 100.0 100.0 3.088 3.089 0.001 14 1 no 0.060 0 0
2 27 VAL QG 13 no 100.0 100.0 2.125 2.125 0.000 16 2 no 0.000 0 0
2 28 VAL QG 4 no 100.0 100.0 5.620 5.620 0.000 30 1 no 0.000 0 0
2 30 PHE QB 14 no 100.0 99.0 1.630 1.646 0.016 15 3 no 0.196 0 0
2 33 SER QB 31 no 100.0 100.0 0.290 0.290 0.000 7 2 no 0.000 0 0
2 34 LEU QD 6 no 100.0 100.0 3.853 3.853 0.000 27 1 no 0.000 0 0
2 37 ASP QB 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
2 40 GLN QB 22 yes 100.0 100.0 0.108 0.108 0.000 11 2 no 0.000 0 0
2 44 LEU QD 1 no 100.0 100.0 8.676 8.676 0.000 35 5 no 0.000 0 0
2 55 GLN QB 24 no 100.0 93.8 1.279 1.363 0.085 9 0 no 0.288 0 0
2 58 LYS QB 35 no 100.0 86.0 0.067 0.078 0.011 4 0 no 0.293 0 0
stop_
save_
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