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 |
|
|
444531 |
2khr   |
16253 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.8
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.319
_Stereo_assign_list.Total_e_high_states 130.345
_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 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PHE QD 36 no 100.0 100.0 0.019 0.019 0.000 4 0 no 0.266 0 0
1 14 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 16 PHE QB 11 no 100.0 100.0 0.905 0.905 0.000 12 6 no 0.013 0 0
1 16 PHE QD 14 no 100.0 100.0 3.371 3.371 0.000 11 6 no 0.016 0 0
1 16 PHE QE 29 no 100.0 100.0 24.326 24.326 0.000 5 2 no 0.021 0 0
1 17 PHE QB 8 no 100.0 100.0 0.638 0.638 0.000 13 9 no 0.006 0 0
1 17 PHE QD 15 yes 100.0 100.0 13.760 13.760 0.000 11 7 no 0.008 0 0
1 18 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 19 LEU QB 6 no 100.0 100.0 0.287 0.287 0.000 16 10 no 0.004 0 0
1 19 LEU QD 1 no 100.0 100.0 13.571 13.571 0.000 29 16 no 0.009 0 0
1 20 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 22 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 24 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 26 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 27 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0
1 28 LEU QD 3 no 100.0 100.0 6.960 6.960 0.000 22 9 no 0.010 0 0
1 29 TRP QB 22 no 100.0 100.0 0.183 0.183 0.000 9 7 no 0.000 0 0
1 30 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.012 0 0
1 34 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 19 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.016 0 0
1 36 PRO QD 18 no 100.0 100.0 0.599 0.599 0.000 10 2 no 0.006 0 0
1 36 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 38 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 40 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 2 no 100.0 74.7 16.317 21.841 5.525 24 9 no 0.016 0 0
1 42 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLY QA 21 no 100.0 100.0 0.564 0.564 0.000 9 4 no 0.010 0 0
1 45 GLU QB 10 no 100.0 79.7 8.713 10.935 2.222 12 5 no 0.018 0 0
1 45 GLU QG 13 no 100.0 99.9 0.849 0.850 0.001 11 4 no 0.041 0 0
1 48 ARG QB 23 no 100.0 100.0 5.279 5.279 0.000 8 4 no 0.016 0 0
1 48 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 48 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 CYS QB 4 no 100.0 100.0 1.123 1.123 0.000 20 4 no 0.010 0 0
1 52 LEU QB 26 no 100.0 100.0 0.289 0.289 0.000 6 0 no 0.000 0 0
1 54 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 TYR QD 16 no 90.0 92.0 12.084 13.131 1.047 10 0 yes 2.738 4 8
1 54 TYR QE 55 no 90.0 94.2 8.528 9.052 0.524 1 0 yes 2.317 2 2
1 55 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 56 GLU QB 12 no 100.0 100.0 1.581 1.581 0.000 11 4 no 0.008 0 0
1 56 GLU QG 7 no 40.0 100.0 0.269 0.270 0.000 15 4 no 0.021 0 0
1 57 LYS QB 20 no 100.0 100.0 0.809 0.809 0.000 9 2 no 0.001 0 0
1 57 LYS QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 58 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 59 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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