NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
453691 |
2yt8   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yt8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_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 0.003
_Stereo_assign_list.Total_e_high_states 185.817
_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 8 VAL QG 5 no 100.0 100.0 15.434 15.434 0.000 25 13 no 0.000 0 0
1 12 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ILE QG 16 no 100.0 100.0 0.938 0.938 0.000 16 2 no 0.002 0 0
1 14 HIS QB 41 no 100.0 100.0 1.690 1.690 0.000 8 1 no 0.000 0 0
1 15 ARG QB 9 no 100.0 100.0 0.229 0.229 0.000 20 8 no 0.006 0 0
1 15 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 15 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 28 no 100.0 100.0 1.881 1.881 0.000 11 5 no 0.007 0 0
1 17 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QG 30 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.078 0 0
1 20 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QG 43 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 21 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 22 LEU QB 20 no 100.0 100.0 1.215 1.215 0.000 15 4 no 0.003 0 0
1 22 LEU QD 8 no 100.0 100.0 9.348 9.349 0.002 21 9 no 0.059 0 0
1 23 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 24 PHE QB 18 no 100.0 100.0 1.046 1.046 0.000 16 6 no 0.000 0 0
1 25 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 VAL QG 4 no 100.0 100.0 20.561 20.561 0.000 28 5 no 0.006 0 0
1 27 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 29 GLY QA 42 no 100.0 100.0 1.569 1.569 0.000 8 3 no 0.004 0 0
1 31 ILE QG 15 no 100.0 100.0 0.728 0.728 0.000 16 2 no 0.000 0 0
1 32 CYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 LEU QB 24 no 100.0 100.0 1.095 1.095 0.000 14 7 no 0.000 0 0
1 34 LEU QD 2 no 100.0 100.0 13.293 13.293 0.000 33 10 no 0.004 0 0
1 35 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 LEU QD 14 no 100.0 100.0 6.579 6.579 0.000 17 10 no 0.001 0 0
1 36 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 38 GLY QA 51 no 85.0 100.0 0.042 0.042 0.000 7 3 no 0.000 0 0
1 39 ILE QG 36 no 100.0 100.0 2.103 2.103 0.000 9 2 no 0.005 0 0
1 41 GLU QB 25 no 100.0 100.0 2.930 2.930 0.000 12 3 no 0.000 0 0
1 41 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLY QA 86 no 100.0 100.0 2.713 2.713 0.000 4 2 no 0.002 0 0
1 45 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 46 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QG 77 no 100.0 100.0 1.130 1.130 0.000 4 0 no 0.002 0 0
1 47 VAL QG 7 no 100.0 100.0 15.378 15.378 0.000 23 6 no 0.001 0 0
1 48 GLY QA 69 no 100.0 100.0 1.146 1.146 0.000 5 2 no 0.000 0 0
1 49 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 50 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 50 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ILE QG 13 no 100.0 100.0 3.320 3.320 0.000 17 8 no 0.001 0 0
1 53 GLU QB 11 no 100.0 100.0 0.877 0.877 0.000 20 12 no 0.013 0 0
1 53 GLU QG 37 no 100.0 100.0 1.860 1.860 0.000 9 3 no 0.009 0 0
1 54 ILE QG 50 no 100.0 100.0 0.311 0.311 0.000 7 3 no 0.000 0 0
1 55 ASN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 GLY QA 91 no 100.0 100.0 1.256 1.256 0.000 3 2 no 0.000 0 0
1 57 GLN QB 49 no 100.0 100.0 0.617 0.617 0.000 7 3 no 0.000 0 0
1 57 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 1 no 100.0 100.0 17.285 17.285 0.000 38 8 no 0.001 0 0
1 60 VAL QG 6 no 100.0 100.0 4.087 4.087 0.000 23 1 no 0.003 0 0
1 63 PRO QB 48 no 100.0 100.0 0.723 0.723 0.000 7 0 no 0.000 0 0
1 63 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 PRO QG 73 no 100.0 100.0 0.358 0.358 0.000 4 0 no 0.000 0 0
1 64 HIS QB 35 no 100.0 100.0 0.711 0.711 0.000 9 0 no 0.012 0 0
1 66 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.016 0 0
1 66 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 68 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 69 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 70 LEU QD 10 no 100.0 100.0 2.977 2.977 0.000 20 10 no 0.014 0 0
1 71 LEU QB 21 no 100.0 100.0 0.866 0.866 0.000 15 5 no 0.002 0 0
1 71 LEU QD 23 no 100.0 100.0 5.703 5.703 0.000 14 3 no 0.000 0 0
1 73 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 TYR QB 47 no 100.0 100.0 3.578 3.578 0.000 7 0 no 0.003 0 0
1 76 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 VAL QG 3 no 100.0 100.0 23.204 23.204 0.000 30 6 no 0.001 0 0
1 79 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 80 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QB 19 no 100.0 100.0 1.783 1.783 0.000 16 10 no 0.000 0 0
1 81 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.002 0 0
1 81 LYS QG 12 no 100.0 100.0 4.069 4.069 0.000 17 5 no 0.010 0 0
1 83 MET QB 39 no 100.0 100.0 1.801 1.801 0.000 9 6 no 0.008 0 0
1 83 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.001 0 0
1 84 PRO QB 46 no 100.0 100.0 0.503 0.503 0.000 7 0 no 0.000 0 0
1 84 PRO QD 38 no 100.0 100.0 2.608 2.608 0.000 9 4 no 0.008 0 0
1 88 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 89 ARG QB 63 no 100.0 100.0 1.332 1.332 0.000 6 2 no 0.036 0 0
1 89 ARG QD 105 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.036 0 0
1 89 ARG QG 53 no 100.0 100.0 1.185 1.185 0.000 6 0 no 0.003 0 0
1 90 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 90 LEU QD 27 no 100.0 100.0 2.269 2.269 0.000 11 4 no 0.004 0 0
1 91 LEU QB 26 no 100.0 100.0 1.338 1.338 0.000 11 0 no 0.000 0 0
1 91 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 93 GLY QA 90 no 100.0 100.0 0.146 0.146 0.000 3 0 no 0.000 0 0
1 94 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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