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 |
|
|
447779 |
2krs   |
16647 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2krs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 0.017
_Stereo_assign_list.Total_e_high_states 67.753
_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 MET QG 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 3 GLY QA 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.043 0 0
1 4 VAL QG 4 no 100.0 100.0 8.934 8.936 0.001 20 0 no 0.134 0 0
1 5 VAL QG 1 no 100.0 100.0 12.347 12.347 0.000 33 7 no 0.021 0 0
1 11 LEU QD 5 no 100.0 100.0 0.906 0.906 0.000 20 4 no 0.053 0 0
1 13 MET QB 17 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.074 0 0
1 14 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 21 TYR QB 14 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.106 0 0
1 23 VAL QG 7 no 100.0 100.0 4.294 4.296 0.002 17 0 no 0.125 0 0
1 27 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 27 LEU QD 3 no 100.0 100.0 4.322 4.323 0.001 31 11 no 0.091 0 0
1 28 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 2 no 100.0 100.0 16.811 16.811 0.000 32 8 no 0.046 0 0
1 34 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 38 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 GLU QG 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.086 0 0
1 39 VAL QG 6 no 100.0 100.0 8.103 8.104 0.002 19 0 no 0.078 0 0
1 42 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 44 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLU QG 36 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.134 0 0
1 46 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PHE QB 19 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.083 0 0
1 51 VAL QG 8 no 100.0 100.0 4.681 4.681 0.000 17 2 no 0.000 0 0
1 52 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 53 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 59 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 11 no 100.0 100.0 7.337 7.337 0.000 12 2 no 0.033 0 0
1 67 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
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