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 |
|
|
404306 |
1wyr   |
11129 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wyr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_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 0.001
_Stereo_assign_list.Total_e_high_states 627.083
_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 GLY QA 52 no 100.0 100.0 1.354 1.354 0.000 15 12 no 0.000 0 0
1 8 GLU QB 70 no 100.0 100.0 1.448 1.448 0.000 12 5 no 0.006 0 0
1 8 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 9 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLN QB 85 no 100.0 100.0 0.701 0.701 0.000 9 6 no 0.000 0 0
1 10 GLN QE 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 GLN QG 91 no 100.0 100.0 1.479 1.479 0.000 7 3 no 0.000 0 0
1 11 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 VAL QG 15 no 100.0 100.0 17.722 17.722 0.000 31 9 no 0.002 0 0
1 14 TRP QB 61 no 100.0 100.0 0.248 0.248 0.000 13 0 no 0.000 0 0
1 15 LEU QB 37 no 100.0 100.0 2.610 2.610 0.000 18 9 no 0.000 0 0
1 15 LEU QD 13 no 100.0 100.0 18.317 18.317 0.000 33 15 no 0.001 0 0
1 16 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 27 no 100.0 100.0 2.889 2.889 0.000 22 12 no 0.000 0 0
1 18 LEU QD 16 no 100.0 100.0 8.554 8.554 0.000 31 14 no 0.003 0 0
1 20 VAL QG 3 no 100.0 100.0 45.013 45.013 0.000 46 23 no 0.004 0 0
1 21 LEU QB 36 no 100.0 100.0 0.952 0.952 0.000 18 9 no 0.000 0 0
1 21 LEU QD 18 no 100.0 100.0 15.276 15.276 0.000 28 9 no 0.004 0 0
1 22 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 24 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 24 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QB 60 no 100.0 100.0 2.353 2.353 0.000 14 7 no 0.022 0 0
1 31 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QG 28 no 100.0 100.0 1.536 1.536 0.000 20 7 no 0.002 0 0
1 33 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PHE QB 48 no 100.0 100.0 1.118 1.118 0.000 15 4 no 0.002 0 0
1 35 LEU QB 30 no 100.0 100.0 1.842 1.842 0.000 19 7 no 0.005 0 0
1 35 LEU QD 4 no 100.0 100.0 24.130 24.130 0.000 45 18 no 0.006 0 0
1 36 LYS QB 74 no 100.0 100.0 3.114 3.114 0.000 11 0 no 0.000 0 0
1 36 LYS QD 78 no 100.0 100.0 1.613 1.613 0.000 11 7 no 0.000 0 0
1 36 LYS QE 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 36 LYS QG 47 no 100.0 100.0 3.057 3.057 0.000 15 2 no 0.001 0 0
1 39 LEU QB 38 no 100.0 100.0 1.134 1.134 0.000 18 11 no 0.020 0 0
1 39 LEU QD 17 no 100.0 100.0 14.100 14.100 0.000 30 12 no 0.000 0 0
1 40 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.006 0 0
1 40 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 40 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ASN QB 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 41 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 42 GLY QA 31 no 100.0 100.0 1.719 1.719 0.000 19 11 no 0.000 0 0
1 43 VAL QG 6 no 100.0 100.0 30.348 30.348 0.000 42 18 no 0.014 0 0
1 44 VAL QG 39 no 100.0 100.0 5.561 5.561 0.000 17 3 no 0.000 0 0
1 45 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 45 LEU QD 7 no 100.0 100.0 26.362 26.362 0.000 41 21 no 0.001 0 0
1 46 CYS QB 43 no 100.0 100.0 0.860 0.860 0.000 16 5 no 0.002 0 0
1 47 LYS QB 50 no 100.0 100.0 1.384 1.384 0.000 15 5 no 0.009 0 0
1 47 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.014 0 0
1 47 LYS QG 65 no 100.0 100.0 0.762 0.762 0.000 12 2 no 0.000 0 0
1 48 LEU QB 26 no 100.0 100.0 1.903 1.903 0.000 22 11 no 0.007 0 0
1 48 LEU QD 2 no 100.0 100.0 43.664 43.664 0.000 48 21 no 0.003 0 0
1 49 ILE QG 51 no 100.0 100.0 3.889 3.889 0.000 15 9 no 0.011 0 0
1 50 ASN QB 64 no 100.0 100.0 1.772 1.772 0.000 12 2 no 0.000 0 0
1 50 ASN QD 45 no 100.0 100.0 0.754 0.754 0.000 16 7 no 0.011 0 0
1 51 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 51 ARG QG 73 no 100.0 100.0 2.599 2.599 0.000 12 8 no 0.004 0 0
1 52 LEU QB 42 no 100.0 100.0 0.779 0.779 0.000 16 5 no 0.002 0 0
1 52 LEU QD 12 no 100.0 100.0 7.897 7.897 0.000 33 12 no 0.004 0 0
1 53 MET QB 69 no 100.0 100.0 2.180 2.180 0.000 12 5 no 0.011 0 0
1 53 MET QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 25 no 100.0 100.0 0.423 0.423 0.000 22 9 no 0.004 0 0
1 57 VAL QG 5 no 100.0 100.0 24.436 24.436 0.000 44 16 no 0.010 0 0
1 58 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 60 PHE QB 101 no 100.0 100.0 0.269 0.269 0.000 6 2 no 0.000 0 0
1 61 CYS QB 77 no 100.0 100.0 0.853 0.853 0.000 11 6 no 0.001 0 0
1 62 LEU QD 24 no 100.0 100.0 4.767 4.767 0.000 22 6 no 0.003 0 0
1 63 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 64 PRO QB 29 no 100.0 100.0 1.573 1.573 0.000 20 9 no 0.001 0 0
1 64 PRO QD 62 no 100.0 100.0 0.407 0.407 0.000 13 7 no 0.000 0 0
1 64 PRO QG 23 no 100.0 100.0 1.407 1.407 0.000 23 17 no 0.010 0 0
1 65 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 106 no 100.0 100.0 0.881 0.881 0.000 5 0 no 0.000 0 0
1 67 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 69 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.012 0 0
1 70 CYS QB 33 no 100.0 100.0 0.547 0.547 0.000 18 4 no 0.001 0 0
1 71 ILE QG 57 no 100.0 100.0 4.897 4.897 0.000 14 4 no 0.000 0 0
1 72 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 73 ASN QB 49 no 100.0 100.0 0.885 0.885 0.000 15 5 no 0.002 0 0
1 73 ASN QD 14 no 100.0 100.0 1.825 1.825 0.000 32 19 no 0.005 0 0
1 74 ILE QG 40 no 100.0 100.0 0.848 0.848 0.000 17 8 no 0.000 0 0
1 75 ASN QB 84 no 100.0 100.0 1.677 1.677 0.000 9 1 no 0.000 0 0
1 75 ASN QD 81 no 100.0 100.0 0.586 0.586 0.000 10 4 no 0.003 0 0
1 76 ASP QB 67 no 100.0 100.0 1.536 1.536 0.000 12 4 no 0.003 0 0
1 77 PHE QB 34 no 100.0 100.0 1.930 1.930 0.000 18 5 no 0.012 0 0
1 77 PHE QD 54 no 100.0 100.0 33.822 33.822 0.000 14 0 no 0.001 0 0
1 77 PHE QE 124 no 100.0 100.0 8.897 8.897 0.000 2 0 no 0.000 0 0
1 78 LEU QB 66 no 100.0 100.0 1.780 1.780 0.000 12 4 no 0.005 0 0
1 78 LEU QD 8 no 100.0 100.0 30.563 30.563 0.000 40 13 no 0.003 0 0
1 79 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 80 GLY QA 56 no 100.0 100.0 3.589 3.589 0.000 14 4 no 0.048 0 0
1 81 CYS QB 80 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.008 0 0
1 84 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 84 LEU QD 19 no 100.0 100.0 5.598 5.598 0.000 27 7 no 0.000 0 0
1 85 GLN QB 136 no 100.0 100.0 0.991 0.991 0.000 2 1 no 0.000 0 0
1 86 VAL QG 11 no 100.0 100.0 10.644 10.644 0.000 33 5 no 0.010 0 0
1 87 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 87 GLU QG 108 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 88 ILE QG 90 no 100.0 100.0 0.773 0.773 0.000 7 1 no 0.000 0 0
1 89 PHE QB 41 no 100.0 100.0 3.886 3.886 0.000 17 10 no 0.000 0 0
1 90 ASP QB 82 no 100.0 100.0 0.359 0.359 0.000 10 5 no 0.000 0 0
1 91 PRO QB 63 no 100.0 100.0 1.642 1.643 0.000 12 0 no 0.052 0 0
1 91 PRO QD 72 no 100.0 100.0 1.296 1.296 0.000 12 7 no 0.000 0 0
1 91 PRO QG 76 no 100.0 100.0 1.250 1.250 0.000 11 4 no 0.001 0 0
1 92 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 93 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 94 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 94 LEU QD 9 no 100.0 100.0 20.794 20.794 0.000 40 17 no 0.002 0 0
1 95 TYR QB 79 no 100.0 100.0 0.838 0.838 0.000 10 0 no 0.003 0 0
1 97 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 VAL QG 53 no 100.0 100.0 13.961 13.961 0.000 14 0 no 0.000 0 0
1 99 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 102 LYS QB 35 no 100.0 100.0 1.886 1.886 0.000 18 6 no 0.001 0 0
1 102 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 VAL QG 1 no 100.0 100.0 36.838 36.838 0.000 49 15 no 0.000 0 0
1 104 LEU QB 75 no 100.0 100.0 0.550 0.550 0.000 11 2 no 0.000 0 0
1 104 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.000 0 0
1 105 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 32 no 100.0 100.0 3.456 3.456 0.000 18 4 no 0.000 0 0
1 107 LEU QD 21 no 100.0 100.0 14.070 14.070 0.000 24 9 no 0.002 0 0
1 108 LEU QB 55 no 100.0 100.0 3.631 3.631 0.000 14 4 no 0.005 0 0
1 108 LEU QD 20 no 100.0 100.0 25.783 25.783 0.000 26 14 no 0.001 0 0
1 110 VAL QG 10 no 100.0 100.0 43.552 43.552 0.000 37 6 no 0.001 0 0
1 111 ASN QB 46 no 100.0 100.0 2.996 2.996 0.000 15 2 no 0.000 0 0
1 111 ASN QD 86 no 100.0 100.0 0.897 0.897 0.000 8 0 no 0.000 0 0
1 115 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
stop_
save_
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