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 |
|
|
523392 |
2lky   |
18016 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lky
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 25.318
_Stereo_assign_list.Total_e_high_states 295.436
_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 4 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 MET QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 5 MET QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 6 VAL QG 16 no 100.0 100.0 4.835 4.835 0.000 15 2 no 0.012 0 0
1 7 ASN QB 2 no 100.0 100.0 4.070 4.070 0.000 24 5 no 0.026 0 0
1 7 ASN QD 86 no 100.0 100.0 2.412 2.412 0.000 5 1 no 0.021 0 0
1 9 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 9 PHE QD 9 no 58.8 41.9 8.769 20.905 12.136 19 5 yes 3.077 47 63
1 9 PHE QE 143 no 47.1 91.2 0.120 0.131 0.012 1 0 no 0.367 0 0
1 10 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 10 LEU QD 28 no 100.0 88.2 5.269 5.975 0.706 14 7 no 0.016 0 0
1 12 LYS QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ILE QG 54 no 100.0 100.0 1.932 1.932 0.000 9 2 no 0.006 0 0
1 16 TRP QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LEU QB 22 no 100.0 100.0 3.877 3.877 0.000 14 3 no 0.007 0 0
1 17 LEU QD 3 no 100.0 87.8 35.184 40.089 4.905 24 8 no 0.016 0 0
1 18 ASN QB 20 no 100.0 100.0 1.162 1.162 0.000 14 0 no 0.011 0 0
1 18 ASN QD 84 no 100.0 100.0 0.300 0.300 0.000 5 0 no 0.023 0 0
1 20 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 21 TYR QB 24 no 100.0 98.9 2.593 2.622 0.029 14 4 no 0.099 0 0
1 21 TYR QD 33 yes 100.0 100.0 15.564 15.564 0.000 13 6 no 0.013 0 0
1 21 TYR QE 6 yes 100.0 100.0 44.609 44.610 0.001 22 14 no 0.512 0 1
1 22 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 22 PRO QG 112 no 100.0 100.0 0.741 0.741 0.000 3 0 no 0.000 0 0
1 23 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 25 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.009 0 0
1 26 PRO QB 55 no 100.0 100.0 1.703 1.703 0.000 9 4 no 0.010 0 0
1 26 PRO QD 29 yes 100.0 51.3 2.670 5.204 2.534 14 9 no 0.594 0 7
1 26 PRO QG 87 no 100.0 100.0 0.891 0.891 0.000 5 3 no 0.007 0 0
1 27 GLY QA 45 no 100.0 100.0 2.547 2.547 0.000 11 5 no 0.004 0 0
1 28 PRO QB 136 no 100.0 100.0 0.355 0.355 0.000 2 0 no 0.000 0 0
1 28 PRO QD 46 no 100.0 100.0 4.358 4.358 0.000 11 6 no 0.010 0 0
1 28 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 48 no 100.0 0.0 0.000 0.174 0.174 10 6 no 0.594 0 5
1 30 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.008 0 0
1 30 ARG QG 25 no 100.0 100.0 2.882 2.882 0.000 14 5 yes 0.771 0 17
1 31 VAL QG 1 no 100.0 100.0 21.673 21.673 0.000 38 25 no 0.023 0 0
1 32 PRO QD 23 no 94.1 100.0 0.198 0.198 0.000 14 4 no 0.008 0 0
1 32 PRO QG 65 no 100.0 100.0 0.326 0.326 0.000 8 3 no 0.005 0 0
1 33 LEU QB 19 no 100.0 100.0 2.807 2.807 0.000 15 5 no 0.015 0 0
1 33 LEU QD 13 no 100.0 100.0 6.545 6.545 0.000 16 6 no 0.000 0 0
1 34 LEU QB 40 no 100.0 100.0 4.312 4.312 0.000 12 4 no 0.015 0 0
1 34 LEU QD 27 no 94.1 100.0 0.030 0.030 0.000 14 6 no 0.008 0 0
1 36 LEU QB 74 no 100.0 100.0 0.923 0.923 0.000 6 0 no 0.004 0 0
1 36 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ARG QB 51 no 100.0 100.0 2.560 2.560 0.000 9 0 no 0.025 0 0
1 39 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 40 ARG QB 34 no 100.0 100.0 1.322 1.322 0.000 12 2 no 0.021 0 0
1 40 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.030 0 0
1 40 ARG QG 113 no 100.0 100.0 0.727 0.727 0.000 3 1 no 0.019 0 0
1 41 LEU QB 85 no 82.4 100.0 0.585 0.585 0.000 5 1 no 0.018 0 0
1 41 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 43 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 43 ASN QD 50 no 70.6 100.0 0.058 0.058 0.000 9 0 no 0.008 0 0
1 44 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 45 GLU QB 10 no 100.0 100.0 3.074 3.074 0.000 18 5 no 0.014 0 0
1 45 GLU QG 31 no 100.0 100.0 0.846 0.846 0.000 13 3 no 0.004 0 0
1 46 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QB 70 no 100.0 100.0 3.569 3.569 0.000 7 2 no 0.013 0 0
1 47 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QG 132 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 51 GLU QB 63 no 100.0 100.0 1.493 1.493 0.000 8 2 no 0.005 0 0
1 51 GLU QG 15 no 100.0 100.0 0.724 0.725 0.000 15 0 no 0.015 0 0
1 52 ASP QB 12 no 100.0 100.0 1.481 1.481 0.000 16 4 no 0.008 0 0
1 53 LEU QB 108 no 100.0 100.0 1.162 1.162 0.000 4 2 no 0.015 0 0
1 53 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 54 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 62 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 55 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 PHE QD 126 no 58.8 10.4 0.489 4.725 4.235 2 0 yes 4.048 12 14
1 60 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 63 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ILE QG 69 no 100.0 100.0 3.946 3.946 0.000 7 2 no 0.018 0 0
1 65 GLY QA 36 no 100.0 100.0 2.502 2.502 0.000 12 3 no 0.004 0 0
1 66 VAL QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 44 no 100.0 100.0 4.440 4.440 0.000 11 5 no 0.023 0 0
1 67 LEU QD 4 no 100.0 100.0 10.717 10.718 0.000 24 10 no 0.015 0 0
1 68 ILE QG 53 no 100.0 100.0 0.384 0.384 0.000 9 1 no 0.000 0 0
1 70 GLN QB 26 no 100.0 100.0 0.745 0.745 0.000 14 6 no 0.010 0 0
1 70 GLN QE 83 no 76.5 100.0 0.111 0.111 0.000 6 4 no 0.014 0 0
1 70 GLN QG 18 no 100.0 100.0 0.835 0.835 0.000 15 5 no 0.013 0 0
1 71 MET QB 47 no 100.0 100.0 0.366 0.366 0.000 10 1 no 0.008 0 0
1 71 MET QG 11 no 100.0 100.0 0.630 0.630 0.000 18 7 no 0.012 0 0
1 73 ASP QB 59 no 100.0 100.0 2.358 2.358 0.000 8 0 no 0.018 0 0
1 74 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 75 MET QB 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 75 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 76 PRO QB 56 no 100.0 100.0 3.930 3.930 0.000 9 6 no 0.023 0 0
1 76 PRO QD 5 no 100.0 100.0 6.482 6.482 0.000 23 13 no 0.019 0 0
1 76 PRO QG 97 no 100.0 100.0 4.122 4.122 0.000 4 0 no 0.008 0 0
1 77 ARG QB 17 no 100.0 99.9 0.302 0.302 0.000 15 5 no 0.031 0 0
1 77 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.020 0 0
1 78 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QG 68 no 100.0 100.0 1.469 1.469 0.000 7 0 no 0.011 0 0
1 79 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 79 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ASP QB 32 no 100.0 100.0 2.593 2.593 0.000 13 6 no 0.013 0 0
1 81 ILE QG 49 no 100.0 100.0 4.901 4.901 0.000 9 0 no 0.006 0 0
1 82 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLU QG 122 no 23.5 99.6 0.009 0.010 0.000 2 0 no 0.019 0 0
1 83 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 83 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 85 ARG QB 58 no 100.0 100.0 0.372 0.372 0.000 8 0 no 0.009 0 0
1 85 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 ARG QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ARG QG 52 no 100.0 100.0 1.437 1.437 0.000 9 1 no 0.011 0 0
1 87 HIS QB 43 no 100.0 100.0 1.060 1.060 0.000 11 1 no 0.011 0 0
1 88 LEU QB 30 no 100.0 100.0 3.125 3.125 0.000 13 3 no 0.010 0 0
1 88 LEU QD 7 no 100.0 100.0 4.770 4.770 0.000 21 6 no 0.009 0 0
1 90 LEU QB 42 no 100.0 100.0 0.361 0.361 0.000 12 5 no 0.011 0 0
1 90 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 91 GLN QB 38 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.020 0 0
1 91 GLN QE 8 no 100.0 100.0 0.394 0.395 0.000 20 11 no 0.020 0 0
1 91 GLN QG 37 no 100.0 100.0 0.868 0.868 0.000 12 4 no 0.005 0 0
1 92 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QB 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 94 PRO QD 60 no 100.0 100.0 0.744 0.744 0.000 8 1 no 0.010 0 0
1 95 LEU QB 35 no 100.0 100.0 1.364 1.364 0.000 12 3 no 0.016 0 0
1 95 LEU QD 79 no 100.0 100.0 3.035 3.035 0.000 6 1 no 0.018 0 0
1 96 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 98 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 98 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 99 ARG QB 80 no 0.0 0.0 0.000 0.179 0.179 6 2 no 0.032 0 0
1 99 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 99 ARG QG 61 no 100.0 0.0 0.000 0.403 0.403 8 2 no 0.005 0 0
1 100 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 102 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 102 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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