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 |
|
|
404201 |
1wyl   |
11085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wyl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 0.006
_Stereo_assign_list.Total_e_high_states 530.475
_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 9 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 9 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.089 0 0
1 10 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 12 LEU QD 9 no 100.0 100.0 23.375 23.375 0.000 38 11 no 0.005 0 0
1 13 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 LEU QD 12 no 100.0 100.0 26.282 26.282 0.000 35 14 no 0.003 0 0
1 14 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 CYS QB 29 no 100.0 100.0 2.923 2.923 0.000 19 5 no 0.000 0 0
1 17 GLN QB 63 no 100.0 100.0 2.979 2.979 0.000 11 3 no 0.000 0 0
1 17 GLN QE 46 no 100.0 100.0 3.167 3.167 0.000 15 9 no 0.000 0 0
1 17 GLN QG 35 no 100.0 100.0 0.896 0.896 0.000 18 8 no 0.006 0 0
1 18 GLU QB 57 no 100.0 100.0 2.007 2.007 0.000 12 4 no 0.004 0 0
1 18 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 19 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 19 GLN QE 49 no 100.0 100.0 0.596 0.596 0.000 14 5 no 0.000 0 0
1 19 GLN QG 68 no 100.0 100.0 0.408 0.408 0.000 10 1 no 0.002 0 0
1 23 TYR QB 34 no 100.0 100.0 0.592 0.592 0.000 18 8 no 0.006 0 0
1 24 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QD 58 no 100.0 100.0 1.711 1.711 0.000 12 5 no 0.000 0 0
1 26 VAL QG 8 no 100.0 100.0 21.596 21.596 0.000 38 8 no 0.008 0 0
1 28 VAL QG 3 no 100.0 100.0 26.855 26.855 0.000 51 15 no 0.004 0 0
1 30 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 31 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 31 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.001 0 0
1 32 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
1 35 TRP QB 54 no 100.0 100.0 1.229 1.229 0.000 13 6 no 0.002 0 0
1 37 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLY QA 36 no 100.0 100.0 5.569 5.569 0.000 17 5 no 0.012 0 0
1 39 LEU QB 44 no 100.0 100.0 2.426 2.426 0.000 15 5 no 0.000 0 0
1 39 LEU QD 38 no 100.0 100.0 11.623 11.623 0.000 17 7 no 0.005 0 0
1 41 LEU QB 45 no 100.0 100.0 3.039 3.039 0.000 15 7 no 0.012 0 0
1 41 LEU QD 16 no 100.0 100.0 12.305 12.305 0.000 30 9 no 0.010 0 0
1 42 CYS QB 30 no 100.0 100.0 2.400 2.400 0.000 19 6 no 0.010 0 0
1 44 LEU QB 27 no 100.0 100.0 1.964 1.964 0.000 20 4 no 0.008 0 0
1 44 LEU QD 4 no 100.0 100.0 22.562 22.562 0.000 49 17 no 0.005 0 0
1 45 VAL QG 2 no 100.0 100.0 22.428 22.428 0.000 51 8 no 0.006 0 0
1 47 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 47 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 53 no 100.0 100.0 3.530 3.530 0.000 13 5 no 0.009 0 0
1 48 LEU QD 6 no 100.0 100.0 12.747 12.747 0.000 41 13 no 0.007 0 0
1 49 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0
1 49 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 50 PRO QD 76 no 100.0 100.0 1.198 1.198 0.000 8 2 no 0.015 0 0
1 52 LEU QB 23 no 100.0 100.0 4.623 4.624 0.000 22 5 no 0.065 0 0
1 52 LEU QD 13 no 100.0 100.0 13.360 13.360 0.000 34 11 no 0.025 0 0
1 53 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 54 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PRO QD 43 no 100.0 99.9 1.035 1.036 0.001 15 5 no 0.087 0 0
1 55 PRO QG 62 no 100.0 100.0 2.274 2.274 0.000 11 2 no 0.009 0 0
1 57 GLU QB 77 no 100.0 100.0 1.007 1.007 0.000 8 4 no 0.058 0 0
1 57 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QD 7 no 100.0 100.0 7.458 7.458 0.000 40 16 no 0.038 0 0
1 61 LEU QB 26 no 100.0 100.0 3.169 3.170 0.000 21 13 no 0.016 0 0
1 61 LEU QD 14 no 100.0 100.0 16.305 16.305 0.000 34 17 no 0.033 0 0
1 62 GLY QA 71 no 100.0 100.0 2.716 2.716 0.000 10 5 no 0.007 0 0
1 64 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QD 19 no 100.0 100.0 12.749 12.750 0.001 24 3 no 0.067 0 0
1 65 GLU QB 39 no 100.0 100.0 2.475 2.475 0.000 17 9 no 0.013 0 0
1 65 GLU QG 31 no 100.0 100.0 1.859 1.859 0.000 19 9 no 0.009 0 0
1 69 TRP QB 24 no 100.0 100.0 1.916 1.916 0.000 21 5 no 0.000 0 0
1 71 LEU QB 40 no 100.0 100.0 5.743 5.743 0.000 16 8 no 0.005 0 0
1 71 LEU QD 11 no 100.0 100.0 12.146 12.146 0.000 36 11 no 0.004 0 0
1 72 LYS QB 42 no 100.0 100.0 2.099 2.099 0.000 15 4 no 0.008 0 0
1 72 LYS QG 48 no 100.0 100.0 0.751 0.751 0.000 14 5 no 0.010 0 0
1 73 VAL QG 1 no 100.0 100.0 29.762 29.762 0.000 53 17 no 0.010 0 0
1 75 GLU QB 66 no 100.0 100.0 0.752 0.752 0.000 10 0 no 0.000 0 0
1 75 GLU QG 52 no 100.0 100.0 2.148 2.148 0.000 13 1 no 0.013 0 0
1 76 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 77 GLU QB 37 no 100.0 100.0 1.894 1.894 0.000 17 7 no 0.030 0 0
1 78 LEU QB 25 no 100.0 100.0 1.856 1.856 0.000 21 6 no 0.000 0 0
1 78 LEU QD 15 no 100.0 100.0 10.517 10.517 0.000 30 6 no 0.003 0 0
1 80 ILE QG 47 no 100.0 100.0 0.992 0.992 0.000 14 3 no 0.035 0 0
1 82 PRO QB 65 no 100.0 100.0 1.210 1.210 0.000 11 7 no 0.010 0 0
1 82 PRO QG 99 no 100.0 100.0 1.094 1.094 0.000 4 3 no 0.001 0 0
1 83 VAL QG 17 no 100.0 100.0 15.497 15.497 0.000 28 9 no 0.006 0 0
1 84 VAL QG 5 no 100.0 100.0 18.614 18.614 0.000 46 20 no 0.008 0 0
1 85 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLN QB 55 no 100.0 100.0 1.654 1.654 0.000 12 2 no 0.006 0 0
1 87 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 VAL QG 20 no 100.0 100.0 28.960 28.960 0.000 24 5 no 0.003 0 0
1 90 VAL QG 22 no 100.0 100.0 15.449 15.449 0.000 23 1 no 0.005 0 0
1 93 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 94 ASP QB 64 no 100.0 99.9 1.037 1.037 0.001 11 6 no 0.047 0 0
1 95 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 PRO QD 61 no 100.0 100.0 2.925 2.925 0.001 11 2 no 0.047 0 0
1 96 LEU QB 74 no 100.0 100.0 0.877 0.877 0.000 9 3 no 0.001 0 0
1 96 LEU QD 50 no 100.0 100.0 9.012 9.012 0.000 14 6 no 0.009 0 0
1 97 GLY QA 33 no 100.0 100.0 2.496 2.496 0.000 18 8 no 0.024 0 0
1 98 LEU QB 32 no 100.0 100.0 0.827 0.827 0.000 18 8 no 0.004 0 0
1 98 LEU QD 18 no 100.0 100.0 42.550 42.550 0.000 28 10 no 0.006 0 0
1 99 ILE QG 73 no 100.0 100.0 1.295 1.295 0.000 9 2 no 0.000 0 0
1 101 TYR QB 21 no 100.0 100.0 4.348 4.348 0.000 24 11 no 0.006 0 0
1 102 LEU QB 51 no 100.0 100.0 3.154 3.154 0.000 14 7 no 0.000 0 0
1 102 LEU QD 10 no 100.0 100.0 21.325 21.325 0.000 38 16 no 0.002 0 0
1 103 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 104 HIS QB 60 no 100.0 100.0 0.766 0.766 0.000 11 0 no 0.000 0 0
1 105 PHE QB 28 no 100.0 100.0 0.972 0.972 0.000 20 7 no 0.004 0 0
1 106 HIS QB 41 no 100.0 100.0 0.389 0.389 0.000 15 3 no 0.002 0 0
1 107 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 110 LYS QB 90 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 110 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 110 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 113 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
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