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 |
|
|
522289 |
2lk2   |
17971 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lk2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.044
_Stereo_assign_list.Total_e_high_states 56.363
_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 12 LEU QB 13 no 45.0 99.9 0.028 0.028 0.000 10 8 no 0.027 0 0
1 12 LEU QD 10 no 90.0 100.0 2.308 2.308 0.000 17 8 no 0.061 0 0
1 13 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 VAL QG 5 no 100.0 100.0 15.512 15.512 0.000 22 3 no 0.039 0 0
1 19 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 LEU QD 1 no 100.0 100.0 6.800 6.800 0.000 31 12 no 0.033 0 0
1 23 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 LEU QD 3 no 100.0 100.0 14.392 14.395 0.003 25 4 no 0.132 0 0
1 25 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 37 GLU QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 40 LEU QD 12 no 80.0 99.8 2.103 2.108 0.005 10 2 no 0.226 0 0
1 41 LEU QD 8 no 95.0 99.5 1.916 1.926 0.009 21 3 no 0.263 0 0
1 43 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QB 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.047 0 0
1 44 GLN QE 41 no 0.0 0.0 0.000 0.001 0.001 2 2 no 0.081 0 0
1 44 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 LEU QD 2 no 100.0 100.0 4.107 4.108 0.001 27 12 no 0.082 0 0
1 51 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 51 GLN QE 19 no 100.0 0.0 0.000 0.001 0.001 7 4 no 0.082 0 0
1 52 VAL QG 4 no 100.0 100.0 2.000 2.001 0.000 24 4 no 0.053 0 0
1 54 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.099 0 0
1 54 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 55 TRP QB 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 LEU QD 7 no 100.0 99.9 2.702 2.704 0.002 21 2 no 0.100 0 0
1 64 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 LEU QD 6 no 65.0 98.5 1.171 1.189 0.018 22 7 no 0.360 0 0
1 65 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 MET QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 LEU QD 9 no 100.0 100.0 3.279 3.279 0.000 17 7 no 0.047 0 0
stop_
save_
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