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 |
|
|
384006 |
1k8m   |
5078 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k8m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 15.9
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 6.8
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 10.775
_Stereo_assign_list.Total_e_high_states 113.324
_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 4 VAL QG 33 no 100.0 98.6 7.118 7.217 0.099 4 2 no 0.295 0 0
1 5 VAL QG 7 no 100.0 96.9 13.176 13.592 0.416 16 1 yes 0.633 0 1
1 6 GLN QB 14 no 100.0 75.5 0.066 0.087 0.021 12 2 no 0.295 0 0
1 6 GLN QE 32 no 100.0 100.0 0.785 0.785 0.000 4 1 no 0.000 0 0
1 8 LYS QE 44 no 100.0 94.5 0.910 0.964 0.053 1 0 no 0.230 0 0
1 9 LEU QB 43 no 100.0 84.2 2.858 3.393 0.535 1 0 yes 0.732 0 1
1 9 LEU QD 5 yes 100.0 84.2 2.319 2.753 0.435 16 0 yes 0.540 0 1
1 18 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 VAL QG 10 no 100.0 100.0 1.373 1.374 0.001 13 1 no 0.023 0 0
1 21 VAL QG 3 yes 100.0 28.9 3.539 12.246 8.707 18 3 no 0.242 0 0
1 22 LYS QB 24 no 100.0 100.0 0.710 0.710 0.000 7 2 no 0.000 0 0
1 24 TRP QB 25 no 100.0 99.8 1.269 1.272 0.002 6 1 no 0.047 0 0
1 26 VAL QG 13 no 100.0 100.0 3.294 3.294 0.000 12 1 no 0.000 0 0
1 32 VAL QG 4 no 100.0 99.9 4.723 4.728 0.005 16 0 no 0.072 0 0
1 33 SER QB 26 no 100.0 100.0 0.013 0.013 0.000 5 0 no 0.000 0 0
1 34 GLN QE 41 no 100.0 100.0 0.172 0.172 0.000 1 0 no 0.000 0 0
1 40 GLU QB 20 yes 100.0 100.0 0.817 0.817 0.000 9 1 no 0.000 0 0
1 41 VAL QG 8 yes 100.0 99.5 14.434 14.502 0.068 16 5 no 0.242 0 0
1 42 GLN QE 37 no 100.0 100.0 0.340 0.340 0.000 2 0 no 0.000 0 0
1 48 VAL QG 31 no 100.0 100.0 0.082 0.082 0.000 4 1 no 0.000 0 0
1 54 TYR QB 23 no 100.0 100.0 0.638 0.638 0.000 7 1 no 0.000 0 0
1 55 ASP QB 17 yes 100.0 86.2 0.307 0.356 0.049 10 1 no 0.222 0 0
1 57 VAL QG 19 no 100.0 100.0 8.567 8.567 0.000 9 1 no 0.000 0 0
1 59 LYS QB 16 no 100.0 100.0 1.021 1.021 0.000 10 1 no 0.000 0 0
1 60 LYS QB 21 no 100.0 93.8 0.880 0.939 0.058 9 2 no 0.237 0 0
1 61 LEU QB 11 no 100.0 100.0 1.894 1.894 0.000 13 4 no 0.000 0 0
1 61 LEU QD 2 no 100.0 100.0 6.450 6.450 0.000 21 7 no 0.005 0 0
1 62 TYR QB 27 no 100.0 100.0 1.337 1.337 0.000 5 1 no 0.000 0 0
1 63 TYR QB 22 no 100.0 100.0 0.990 0.990 0.000 8 3 no 0.000 0 0
1 64 ASN QB 15 no 100.0 99.2 4.032 4.064 0.032 11 4 no 0.154 0 0
1 64 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 LEU QB 12 yes 100.0 95.0 0.450 0.473 0.024 13 5 no 0.154 0 0
1 65 LEU QD 9 no 100.0 97.1 0.529 0.545 0.016 15 7 no 0.126 0 0
1 67 ASP QB 18 no 100.0 100.0 0.694 0.694 0.000 10 3 no 0.000 0 0
1 70 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 35 no 100.0 63.0 0.049 0.079 0.029 3 0 no 0.280 0 0
1 76 VAL QG 1 no 100.0 98.5 8.314 8.439 0.125 22 2 no 0.314 0 0
1 77 ASP QB 6 no 100.0 99.9 5.533 5.540 0.007 16 1 no 0.072 0 0
1 78 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 LEU QD 28 yes 100.0 99.4 2.865 2.881 0.016 4 0 no 0.124 0 0
1 86 LEU QD 34 no 100.0 0.0 0.000 0.076 0.076 3 0 no 0.276 0 0
stop_
save_
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