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 |
|
|
621648 |
5omz   |
34167 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5omz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_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 0.011
_Stereo_assign_list.Total_e_high_states 30.062
_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 7 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PHE QB 9 no 100.0 100.0 3.490 3.492 0.001 9 0 no 0.136 0 0
1 23 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PRO QB 17 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
1 24 PRO QD 4 no 100.0 100.0 3.067 3.067 0.000 12 0 no 0.000 0 0
1 26 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 VAL QG 1 no 100.0 100.0 3.038 3.039 0.001 34 6 no 0.104 0 0
1 35 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 36 VAL QG 2 no 100.0 100.0 10.565 10.566 0.000 20 0 no 0.040 0 0
1 37 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 38 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.085 0 0
1 42 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 43 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 47 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 48 PRO QB 13 no 100.0 99.7 0.866 0.869 0.003 8 2 no 0.134 0 0
1 50 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 53 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 61 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 65 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 3 no 100.0 100.0 2.438 2.439 0.001 13 0 no 0.066 0 0
1 73 GLU QB 8 no 100.0 100.0 2.639 2.639 0.000 9 0 no 0.002 0 0
1 76 GLU QG 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 81 MET QG 6 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 82 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 85 ASP QB 5 no 95.0 99.9 1.301 1.303 0.002 12 4 no 0.172 0 0
1 86 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.005 0 0
1 86 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 87 PRO QD 10 no 100.0 100.0 2.139 2.139 0.000 9 2 no 0.026 0 0
1 88 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 91 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 96 GLY QA 28 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.134 0 0
1 98 GLY QA 18 no 100.0 100.0 0.507 0.507 0.000 5 0 no 0.000 0 0
1 100 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 113 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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