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 |
|
|
477672 |
2l09   |
17035 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l09
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.062
_Stereo_assign_list.Total_e_high_states 141.788
_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 3 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 3 LEU QD 5 no 100.0 100.0 14.865 14.866 0.001 35 14 no 0.046 0 0
1 5 TRP QB 8 no 40.0 40.9 0.001 0.003 0.002 17 4 no 0.076 0 0
1 8 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 10 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QE 51 no 35.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 10 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.043 0 0
1 13 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 13 LEU QD 3 no 100.0 100.0 18.740 18.744 0.004 45 12 no 0.152 0 0
1 15 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 15 ASN QD 33 no 50.0 99.6 0.430 0.432 0.002 6 0 no 0.099 0 0
1 16 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 22 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.052 0 0
1 18 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QB 21 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.090 0 0
1 23 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.007 0 0
1 25 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 25 LYS QE 18 no 60.0 74.0 0.010 0.013 0.003 11 7 no 0.152 0 0
1 27 ARG QB 14 no 100.0 0.0 0.000 0.003 0.003 12 2 no 0.093 0 0
1 27 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 28 ILE QG 30 no 100.0 100.0 0.091 0.091 0.000 7 0 no 0.000 0 0
1 29 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 29 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 30 GLN QE 55 no 30.0 100.0 0.175 0.175 0.000 2 0 no 0.027 0 0
1 30 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 31 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 31 LEU QD 6 no 100.0 100.0 15.644 15.649 0.004 29 8 no 0.093 0 0
1 33 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ARG QG 50 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.147 0 0
1 34 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QE 49 no 100.0 99.9 0.882 0.884 0.001 4 2 no 0.109 0 0
1 37 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 GLN QG 20 no 100.0 99.9 0.262 0.263 0.000 10 0 no 0.061 0 0
1 38 ASP QB 19 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.116 0 0
1 39 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.021 0 0
1 40 VAL QG 2 no 100.0 100.0 33.699 33.706 0.008 49 10 no 0.102 0 0
1 42 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 42 PRO QD 9 no 25.0 77.4 0.001 0.001 0.000 15 0 no 0.046 0 0
1 42 PRO QG 38 no 95.0 100.0 0.109 0.109 0.000 5 0 no 0.000 0 0
1 43 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.052 0 0
1 44 LEU QD 4 no 100.0 100.0 14.507 14.509 0.002 36 9 no 0.109 0 0
1 45 VAL QG 1 no 100.0 100.0 29.099 29.101 0.002 53 7 no 0.089 0 0
1 47 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 47 GLN QE 35 no 80.0 99.8 1.667 1.670 0.004 6 3 no 0.122 0 0
1 47 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QD 37 no 30.0 77.5 0.022 0.028 0.006 5 0 no 0.125 0 0
1 49 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QB 11 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.122 0 0
1 50 LEU QD 7 no 100.0 99.9 7.336 7.345 0.009 18 4 no 0.127 0 0
1 51 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 51 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 52 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.066 0 0
1 55 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QD 17 no 90.0 100.0 4.180 4.181 0.001 11 2 no 0.081 0 0
stop_
save_
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