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 |
|
|
496939 |
2ku3   |
16721 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ku3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.528
_Stereo_assign_list.Total_e_high_states 80.991
_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 13 ILE QG 7 no 20.0 100.0 0.037 0.037 0.000 17 0 no 0.012 0 0
1 14 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 15 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 ASP QB 28 no 25.0 100.0 0.337 0.338 0.000 7 0 no 0.052 0 0
1 18 VAL QG 10 no 100.0 100.0 2.067 2.067 0.000 14 2 no 0.000 0 0
1 19 CYS QB 22 no 100.0 93.8 0.001 0.001 0.000 9 0 no 0.057 0 0
1 21 ILE QG 16 no 100.0 100.0 0.069 0.069 0.000 11 0 no 0.000 0 0
1 22 CYS QB 24 no 100.0 99.6 1.677 1.683 0.006 8 0 no 0.076 0 0
1 24 ASP QB 20 no 100.0 100.0 0.421 0.421 0.000 10 0 no 0.000 0 0
1 25 GLY QA 15 no 90.0 100.0 0.142 0.142 0.000 12 2 no 0.000 0 0
1 28 GLN QB 35 no 70.0 100.0 0.180 0.180 0.000 6 0 no 0.000 0 0
1 30 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 VAL QG 4 no 100.0 100.0 3.365 3.365 0.000 20 7 no 0.022 0 0
1 33 ILE QG 9 no 30.0 100.0 0.011 0.011 0.000 14 0 no 0.000 0 0
1 34 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QD 1 no 100.0 100.0 10.057 10.059 0.002 27 11 no 0.062 0 0
1 35 PHE QD 33 no 100.0 100.0 12.656 12.656 0.000 6 0 no 0.028 0 0
1 35 PHE QE 49 no 95.0 100.0 1.571 1.571 0.000 2 0 no 0.000 0 0
1 36 CYS QB 8 no 100.0 100.0 3.165 3.166 0.001 16 3 no 0.038 0 0
1 37 ASP QB 23 no 45.0 100.0 0.024 0.024 0.000 9 2 no 0.000 0 0
1 38 MET QB 18 no 45.0 29.7 0.000 0.001 0.000 11 3 no 0.038 0 0
1 39 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 40 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 ASN QD 54 no 60.0 100.0 0.122 0.122 0.000 1 0 no 0.011 0 0
1 41 LEU QB 21 no 100.0 100.0 0.568 0.568 0.000 10 3 no 0.032 0 0
1 41 LEU QD 3 no 95.0 99.9 0.314 0.314 0.000 21 12 no 0.190 0 0
1 43 VAL QG 2 no 100.0 90.4 3.907 4.321 0.414 24 6 yes 1.512 4 4
1 44 HIS QB 19 no 90.0 83.6 0.002 0.003 0.000 10 0 no 0.069 0 0
1 45 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 GLN QE 17 no 85.0 0.0 0.000 0.004 0.004 11 3 no 0.062 0 0
1 45 GLN QG 36 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 46 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 CYS QB 6 no 100.0 88.8 0.396 0.446 0.050 19 0 no 0.234 0 0
1 48 TYR QB 42 no 100.0 100.0 0.625 0.625 0.000 4 1 no 0.000 0 0
1 48 TYR QD 29 no 80.0 71.7 5.060 7.057 1.997 7 2 yes 2.611 7 12
1 49 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 12 no 100.0 100.0 1.333 1.333 0.000 13 0 no 0.012 0 0
1 51 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 52 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 TYR QD 38 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.052 0 0
1 54 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 GLN QE 52 no 85.0 100.0 0.483 0.483 0.000 1 0 no 0.000 0 0
1 57 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 LEU QB 11 no 100.0 99.7 1.108 1.111 0.003 14 3 no 0.074 0 0
1 59 LEU QD 5 no 100.0 100.0 18.875 18.876 0.001 20 10 no 0.038 0 0
1 60 CYS QB 13 no 100.0 99.9 2.224 2.228 0.003 13 4 no 0.078 0 0
1 61 ARG QD 51 no 15.0 100.0 0.065 0.065 0.000 1 0 no 0.013 0 0
1 63 CYS QB 14 no 10.0 44.3 0.035 0.079 0.044 12 2 no 0.233 0 0
1 64 LEU QB 37 no 100.0 100.0 2.576 2.576 0.000 5 0 no 0.003 0 0
1 64 LEU QD 47 no 100.0 100.0 4.989 4.989 0.000 2 0 no 0.000 0 0
1 70 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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