Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570150 | 2m41 RC | 18982 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m41
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 177
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 18.1
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 22.6
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 160.830
_Stereo_assign_list.Total_e_high_states 418.288
_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 1 VAL QG 129 no 46.7 12.6 5.484 43.683 38.199 10 7 yes 6.034 30 30
1 2 PHE QB 157 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 TRP QB 119 no 100.0 100.0 0.149 0.149 0.000 10 2 no 0.014 0 0
1 5 HIS QB 160 no 100.0 100.0 0.074 0.074 0.000 6 2 no 0.365 0 0
1 7 LEU QB 37 yes 100.0 35.0 5.918 16.932 11.014 20 11 yes 2.087 32 44
1 7 LEU QD 5 no 100.0 91.4 11.011 12.044 1.033 33 16 yes 1.121 10 15
1 8 VAL QG 49 no 73.3 36.3 0.793 2.186 1.393 18 4 yes 2.022 13 19
1 10 PHE QB 172 no 100.0 0.1 0.000 0.000 0.000 3 1 no 0.033 0 0
1 11 LEU QB 46 no 40.0 39.8 1.281 3.217 1.935 19 15 yes 2.209 4 13
1 11 LEU QD 16 no 100.0 58.3 1.740 2.984 1.244 25 20 yes 1.337 5 20
1 15 GLN QB 164 no 13.3 96.1 0.018 0.019 0.001 5 1 no 0.105 0 0
1 15 GLN QE 177 no 80.0 11.6 0.377 3.240 2.863 1 1 yes 1.593 6 12
2 5 PRO QB 147 no 100.0 16.7 0.128 0.762 0.635 8 6 no 0.000 0 0
2 5 PRO QD 159 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 6 PRO QB 153 no 93.3 34.6 1.370 3.957 2.587 7 4 yes 1.466 3 4
2 6 PRO QD 144 no 100.0 100.0 0.578 0.578 0.000 8 4 no 0.000 0 0
2 8 LEU QB 116 no 80.0 80.2 0.053 0.067 0.013 11 7 no 0.602 0 1
2 8 LEU QD 136 no 53.3 5.1 0.164 3.240 3.075 9 6 yes 3.298 9 13
2 9 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 9 PRO QD 67 no 73.3 96.8 0.066 0.069 0.002 16 14 no 0.131 0 0
2 9 PRO QG 155 no 100.0 61.0 0.100 0.164 0.064 7 7 no 0.354 0 0
2 10 PRO QB 145 yes 100.0 22.6 0.691 3.063 2.372 8 5 no 0.494 0 0
2 10 PRO QD 86 no 100.0 100.0 0.098 0.098 0.000 14 9 no 0.000 0 0
2 10 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
2 11 TYR QB 118 no 73.3 50.8 0.373 0.736 0.362 10 2 yes 1.062 1 7
2 12 PHE QB 99 yes 100.0 70.6 0.667 0.945 0.278 12 2 no 0.684 0 7
2 13 MET QB 126 yes 100.0 88.7 2.823 3.181 0.358 10 4 yes 0.868 0 10
2 13 MET QG 133 no 46.7 62.8 0.018 0.029 0.011 9 2 no 0.390 0 0
2 14 LYS QB 66 yes 100.0 100.0 1.945 1.946 0.001 16 9 no 0.085 0 0
2 14 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
2 14 LYS QG 102 no 40.0 100.0 0.003 0.003 0.000 12 6 no 0.000 0 0
2 15 GLY QA 105 no 93.3 97.9 0.080 0.082 0.002 12 7 no 0.161 0 0
2 16 SER QB 34 yes 80.0 2.6 0.112 4.335 4.223 20 7 yes 1.833 24 31
2 17 ILE QG 79 no 100.0 100.0 0.707 0.707 0.000 14 4 no 0.000 0 0
2 18 ILE QG 93 yes 100.0 100.0 0.346 0.346 0.000 13 6 no 0.000 0 0
2 19 GLN QB 51 no 100.0 70.3 1.881 2.675 0.793 18 7 yes 1.189 3 17
2 19 GLN QE 174 no 100.0 99.9 1.086 1.087 0.001 3 2 no 0.080 0 0
2 19 GLN QG 26 no 100.0 94.3 0.719 0.762 0.043 22 14 no 0.323 0 0
2 20 LEU QB 20 no 6.7 100.0 0.000 0.000 0.000 23 8 no 0.000 0 0
2 20 LEU QD 1 no 100.0 85.2 34.503 40.499 5.996 48 26 yes 2.815 29 34
2 22 ASN QB 125 no 93.3 29.3 0.001 0.005 0.003 10 4 no 0.192 0 0
2 22 ASN QD 161 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 23 GLY QA 143 no 46.7 48.8 0.301 0.617 0.316 8 4 no 0.323 0 0
2 24 GLU QB 57 no 60.0 27.4 0.200 0.731 0.531 18 11 no 0.811 0 10
2 24 GLU QG 85 no 60.0 41.2 0.435 1.057 0.621 14 7 yes 1.190 5 8
2 25 LEU QB 35 yes 100.0 100.0 0.132 0.132 0.000 20 9 no 0.000 0 0
2 25 LEU QD 42 no 100.0 99.7 12.187 12.222 0.035 19 8 no 0.229 0 0
2 26 LYS QB 45 no 93.3 59.2 0.479 0.809 0.330 19 13 no 0.207 0 0
2 26 LYS QE 87 yes 80.0 79.5 2.358 2.966 0.608 14 11 yes 1.601 3 8
2 26 LYS QG 132 no 20.0 100.0 0.005 0.005 0.000 10 8 no 0.063 0 0
2 27 LYS QB 15 no 100.0 99.0 0.565 0.571 0.006 25 14 no 0.219 0 0
2 27 LYS QD 40 no 73.3 64.0 0.320 0.500 0.180 20 14 no 0.966 0 3
2 27 LYS QG 23 yes 93.3 83.8 0.210 0.251 0.041 23 16 no 0.768 0 1
2 28 VAL QG 10 no 100.0 94.0 10.566 11.243 0.677 28 9 yes 0.670 0 13
2 29 GLU QB 139 no 20.0 85.1 0.347 0.408 0.061 8 1 no 0.000 0 0
2 29 GLU QG 150 no 73.3 53.3 0.004 0.007 0.003 7 1 no 0.157 0 0
2 30 ASP QB 141 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.044 0 0
2 31 LEU QB 52 yes 100.0 96.5 4.296 4.453 0.156 18 8 no 0.634 0 2
2 31 LEU QD 4 no 100.0 95.3 24.399 25.591 1.192 35 13 yes 1.252 12 15
2 32 LYS QB 69 no 100.0 100.0 0.153 0.153 0.000 15 4 no 0.000 0 0
2 32 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.010 0 0
2 34 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
2 34 GLU QG 140 no 100.0 98.4 0.549 0.558 0.009 8 2 no 0.218 0 0
2 35 ASP QB 75 yes 93.3 92.8 0.282 0.304 0.022 15 7 no 0.507 0 1
2 36 PHE QB 41 yes 100.0 100.0 0.109 0.109 0.000 19 4 no 0.000 0 0
2 37 ILE QG 48 no 80.0 45.3 0.170 0.375 0.205 18 2 yes 1.042 2 3
2 38 GLN QB 84 yes 100.0 100.0 0.591 0.591 0.000 14 7 no 0.000 0 0
2 38 GLN QG 82 no 93.3 50.4 0.024 0.047 0.023 14 5 no 0.376 0 0
2 39 SER QB 112 no 60.0 52.8 0.047 0.089 0.042 11 1 no 0.343 0 0
2 41 GLU QB 74 yes 100.0 100.0 0.597 0.597 0.000 15 7 no 0.000 0 0
2 41 GLU QG 124 no 20.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 42 ILE QG 47 yes 100.0 100.0 0.540 0.540 0.000 18 1 no 0.000 0 0
2 44 ASN QB 165 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 44 ASN QD 175 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 46 LEU QB 63 no 60.0 67.1 0.102 0.152 0.050 16 5 no 0.469 0 0
2 46 LEU QD 28 no 53.3 51.5 0.448 0.869 0.421 21 4 yes 1.497 1 21
2 47 LYS QB 30 no 73.3 83.7 0.053 0.064 0.010 21 11 no 0.126 0 0
2 47 LYS QD 176 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 47 LYS QG 135 no 40.0 100.0 0.028 0.028 0.000 9 6 no 0.000 0 0
2 48 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
2 49 ASP QB 89 no 13.3 91.0 0.101 0.111 0.010 13 2 no 0.000 0 0
2 50 SER QB 95 no 53.3 44.8 0.422 0.943 0.521 13 7 no 0.177 0 0
2 51 SER QB 134 no 53.3 97.4 0.014 0.014 0.000 9 4 no 0.059 0 0
2 53 VAL QG 2 no 86.7 26.0 4.904 18.857 13.953 45 15 yes 3.807 26 31
2 54 GLU QB 83 no 100.0 100.0 0.139 0.139 0.000 14 6 no 0.000 0 0
2 54 GLU QG 50 no 33.3 3.4 0.005 0.133 0.128 18 5 no 0.708 0 3
2 55 ARG QG 113 no 100.0 100.0 0.006 0.006 0.000 11 4 no 0.000 0 0
2 56 ILE QG 17 no 100.0 100.0 0.625 0.625 0.000 24 4 no 0.000 0 0
2 57 GLU QB 92 no 100.0 94.3 1.021 1.083 0.062 13 5 no 0.183 0 0
2 57 GLU QG 173 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 58 ASP QB 149 yes 86.7 83.5 0.160 0.191 0.031 7 1 no 0.465 0 0
2 59 SER QB 94 no 100.0 99.8 0.017 0.017 0.000 13 7 no 0.345 0 0
2 61 SER QB 104 no 100.0 100.0 0.099 0.099 0.000 12 7 no 0.000 0 0
2 62 PRO QB 106 no 100.0 29.7 0.056 0.188 0.132 12 8 no 0.000 0 0
2 62 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
2 62 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
2 63 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
2 64 VAL QG 14 no 100.0 99.9 1.974 1.975 0.001 26 16 no 0.000 0 0
2 66 VAL QG 3 no 100.0 96.1 16.494 17.170 0.676 42 21 yes 1.649 4 7
2 67 ILE QG 33 no 100.0 72.2 0.257 0.355 0.099 20 5 no 0.004 0 0
2 68 GLN QE 171 yes 93.3 47.0 5.139 10.932 5.792 3 1 yes 1.369 3 4
2 69 PHE QB 123 yes 100.0 100.0 0.595 0.595 0.000 10 3 no 0.000 0 0
2 71 VAL QG 13 no 100.0 99.7 2.988 2.998 0.010 27 16 no 0.216 0 0
2 72 GLY QA 163 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 73 GLU QB 158 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 74 HIS QB 156 no 93.3 86.0 0.016 0.018 0.003 6 0 no 0.522 0 1
2 75 ARG QB 56 no 100.0 97.5 0.002 0.002 0.000 18 11 no 0.165 0 0
2 75 ARG QD 111 no 66.7 60.7 0.028 0.046 0.018 12 12 no 0.261 0 0
2 75 ARG QG 96 no 66.7 60.1 0.027 0.045 0.018 13 9 no 0.261 0 0
2 77 GLN QB 65 yes 100.0 100.0 0.498 0.498 0.000 16 8 no 0.000 0 0
2 77 GLN QE 166 yes 86.7 16.9 0.582 3.445 2.863 5 5 yes 1.759 10 12
2 77 GLN QG 58 no 53.3 51.3 0.022 0.043 0.021 18 12 no 0.569 0 2
2 78 VAL QG 8 no 100.0 84.6 0.382 0.452 0.069 30 19 no 0.543 0 1
2 79 SER QB 162 no 86.7 95.6 0.044 0.046 0.002 6 6 no 0.177 0 0
2 80 VAL QG 24 no 100.0 61.5 6.487 10.545 4.058 22 8 yes 1.865 12 14
2 81 GLU QG 72 no 100.0 100.0 0.001 0.001 0.000 15 6 no 0.000 0 0
2 82 VAL QG 44 no 60.0 37.3 1.520 4.072 2.551 19 13 yes 2.628 15 15
2 83 LEU QB 71 no 6.7 100.0 0.001 0.001 0.000 15 6 no 0.000 0 0
2 83 LEU QD 73 no 60.0 36.0 0.184 0.510 0.326 15 7 yes 1.534 1 16
2 84 VAL QG 18 no 100.0 86.3 6.494 7.522 1.029 24 12 yes 0.828 0 13
2 85 GLU QB 103 no 46.7 8.1 0.001 0.007 0.007 12 7 no 0.204 0 0
2 85 GLU QG 154 no 60.0 55.1 0.264 0.479 0.215 7 6 no 0.645 0 3
2 86 TYR QB 142 no 80.0 99.8 0.030 0.030 0.000 8 4 no 0.033 0 0
2 87 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 17 13 no 0.000 0 0
2 87 PRO QD 131 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
2 87 PRO QG 97 no 33.3 100.0 0.117 0.117 0.000 13 10 no 0.000 0 0
2 88 PHE QB 122 no 100.0 95.6 3.218 3.365 0.147 10 3 no 0.000 0 0
2 89 PHE QB 88 no 100.0 92.6 0.002 0.002 0.000 13 2 no 0.120 0 0
2 90 VAL QG 6 no 100.0 97.1 8.592 8.850 0.258 32 17 no 0.390 0 0
2 91 PHE QB 53 no 66.7 17.2 0.103 0.600 0.497 18 9 no 0.363 0 0
2 92 GLY QA 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 93 GLN QB 39 no 100.0 63.4 7.669 12.105 4.436 20 14 yes 2.895 15 19
2 93 GLN QE 130 no 100.0 100.0 0.194 0.194 0.000 10 8 no 0.435 0 0
2 93 GLN QG 98 yes 100.0 99.6 0.143 0.144 0.001 13 12 no 0.299 0 0
2 94 GLY QA 151 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
2 95 TRP QB 115 no 100.0 36.0 1.186 3.290 2.105 11 5 yes 1.322 15 26
2 96 SER QB 70 yes 100.0 93.4 0.146 0.157 0.010 15 6 no 0.324 0 0
2 97 SER QB 62 no 46.7 9.3 0.752 8.131 7.379 16 4 yes 3.416 24 27
2 98 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
2 99 CYS QB 121 no 6.7 100.0 0.002 0.002 0.000 10 3 no 0.000 0 0
2 100 PRO QB 77 no 100.0 57.9 4.217 7.280 3.063 15 9 no 0.494 0 0
2 100 PRO QD 55 yes 100.0 100.0 0.279 0.279 0.000 18 11 no 0.000 0 0
2 100 PRO QG 54 yes 100.0 99.9 0.385 0.385 0.000 18 10 no 0.070 0 0
2 102 ARG QD 109 no 93.3 32.6 0.000 0.001 0.000 12 9 no 0.075 0 0
2 102 ARG QG 60 no 13.3 47.8 0.000 0.001 0.000 17 7 no 0.056 0 0
2 104 SER QB 138 no 60.0 6.1 0.007 0.121 0.114 8 1 no 0.477 0 0
2 105 GLN QB 36 yes 100.0 100.0 0.327 0.327 0.000 20 11 no 0.000 0 0
2 105 GLN QE 169 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 105 GLN QG 31 no 66.7 43.3 0.035 0.082 0.046 21 14 no 0.459 0 0
2 106 LEU QB 81 yes 100.0 100.0 0.465 0.465 0.000 14 5 no 0.000 0 0
2 106 LEU QD 27 no 100.0 98.4 13.354 13.571 0.216 22 17 no 0.645 0 3
2 107 PHE QB 21 no 33.3 22.9 0.003 0.012 0.009 23 9 no 0.260 0 0
2 108 ASP QB 101 no 86.7 100.0 0.101 0.101 0.000 12 6 no 0.000 0 0
2 109 LEU QB 22 no 100.0 100.0 0.031 0.031 0.000 23 15 no 0.000 0 0
2 109 LEU QD 7 no 80.0 74.3 5.513 7.421 1.909 30 14 yes 1.336 8 17
2 110 PRO QB 108 yes 100.0 73.4 3.558 4.850 1.292 12 9 yes 0.970 0 14
2 110 PRO QD 32 no 93.3 92.3 1.102 1.195 0.092 21 17 no 0.458 0 0
2 110 PRO QG 137 yes 93.3 32.3 0.412 1.275 0.863 9 9 yes 0.632 0 14
2 111 CYS QB 19 no 100.0 30.5 1.653 5.418 3.765 24 13 yes 1.223 13 29
2 113 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
2 113 LYS QD 78 no 80.0 47.7 0.159 0.334 0.175 15 10 no 0.000 0 0
2 113 LYS QG 76 yes 100.0 99.9 0.527 0.527 0.000 15 8 no 0.081 0 0
2 114 LEU QB 29 no 6.7 100.0 0.000 0.000 0.000 21 9 no 0.000 0 0
2 114 LEU QD 12 no 80.0 70.7 1.235 1.746 0.511 27 16 no 0.806 0 11
2 115 SER QB 148 no 86.7 79.1 0.156 0.198 0.041 7 1 no 0.530 0 1
2 116 VAL QG 25 no 93.3 94.5 8.011 8.479 0.469 22 11 yes 1.152 2 8
2 117 GLY QA 91 no 100.0 57.5 0.371 0.644 0.273 13 5 no 0.030 0 0
2 118 ASP QB 38 yes 93.3 79.8 0.886 1.110 0.224 20 12 no 0.806 0 4
2 119 VAL QG 9 no 66.7 6.4 0.354 5.554 5.201 29 15 yes 2.436 20 29
2 120 CYS QB 43 no 80.0 3.0 0.137 4.557 4.419 19 13 yes 2.381 15 18
2 121 ILE QG 59 no 100.0 100.0 0.068 0.068 0.000 17 3 no 0.029 0 0
2 122 SER QB 120 no 86.7 86.1 0.006 0.007 0.001 10 3 no 0.163 0 0
2 123 LEU QD 11 yes 86.7 80.8 3.835 4.749 0.913 28 10 yes 2.410 2 4
2 125 LEU QD 100 no 66.7 10.7 0.693 6.450 5.758 12 4 yes 2.419 19 32
2 126 LYS QB 80 no 40.0 42.8 0.001 0.003 0.002 14 5 no 0.126 0 0
2 126 LYS QD 170 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 126 LYS QE 168 no 100.0 90.2 0.001 0.001 0.000 4 3 no 0.101 0 0
stop_
save_