NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
533204 |
2kfb   |
16173 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kfb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 180
_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 4.597
_Stereo_assign_list.Total_e_high_states 216.598
_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 10 GLY QA 25 no 100.0 98.9 3.500 3.541 0.041 18 4 no 0.283 0 0
1 11 LYS QB 101 no 100.0 100.0 2.121 2.122 0.000 8 2 no 0.049 0 0
1 11 LYS QG 179 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.022 0 0
1 14 LEU QD 30 no 100.0 0.2 0.000 0.063 0.063 16 0 no 0.250 0 0
1 16 GLU QB 96 no 100.0 99.9 0.262 0.262 0.000 8 0 no 0.048 0 0
1 17 ASP QB 177 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.134 0 0
1 18 ARG QB 60 no 100.0 99.4 1.020 1.026 0.006 12 0 no 0.122 0 0
1 18 ARG QG 146 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.181 0 0
1 19 GLY QA 63 no 100.0 93.5 0.179 0.191 0.012 12 2 no 0.161 0 0
1 21 GLN QB 121 no 100.0 100.0 0.891 0.891 0.000 6 2 no 0.000 0 0
1 21 GLN QG 100 no 100.0 0.0 0.000 0.012 0.012 8 2 no 0.182 0 0
1 22 GLY QA 120 no 100.0 100.0 3.860 3.860 0.000 6 2 no 0.009 0 0
1 24 HIS QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 25 TYR QB 105 no 100.0 0.0 0.000 0.031 0.031 8 4 no 0.214 0 0
1 26 GLU QB 87 no 100.0 100.0 2.522 2.522 0.000 9 0 no 0.000 0 0
1 26 GLU QG 39 no 100.0 99.6 3.290 3.302 0.012 15 2 no 0.153 0 0
1 27 CYS QB 7 no 100.0 99.6 7.403 7.432 0.028 26 0 no 0.199 0 0
1 29 SER QB 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 30 ASP QB 144 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.202 0 0
1 31 HIS QB 54 no 100.0 100.0 1.367 1.367 0.000 13 2 no 0.012 0 0
1 33 ASN QB 89 no 100.0 93.4 1.594 1.708 0.113 9 1 no 0.400 0 0
1 33 ASN QD 35 no 100.0 99.7 2.205 2.211 0.006 16 9 no 0.179 0 0
1 34 LEU QD 31 no 75.0 100.0 0.447 0.447 0.000 16 2 no 0.016 0 0
1 35 GLN QB 68 no 100.0 98.0 1.442 1.472 0.030 12 7 no 0.314 0 0
1 35 GLN QG 21 no 100.0 98.5 3.922 3.981 0.058 19 6 no 0.469 0 0
1 36 PRO QB 127 no 100.0 99.6 0.071 0.071 0.000 5 0 no 0.075 0 0
1 36 PRO QD 17 no 100.0 96.9 3.231 3.333 0.102 20 9 no 0.469 0 0
1 37 TYR QB 108 no 100.0 99.3 1.716 1.729 0.013 7 2 no 0.155 0 0
1 38 LEU QB 9 no 100.0 97.7 5.409 5.535 0.127 25 8 no 0.338 0 0
1 38 LEU QD 1 no 100.0 69.6 0.400 0.575 0.175 36 8 no 0.408 0 0
1 39 SER QB 148 no 0.0 0.0 0.000 0.061 0.061 4 2 no 0.289 0 0
1 42 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 SER QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QB 20 no 100.0 99.7 1.287 1.291 0.003 19 2 no 0.085 0 0
1 45 ARG QD 81 no 100.0 99.6 1.938 1.946 0.009 10 2 no 0.205 0 0
1 45 ARG QG 19 no 100.0 99.4 1.895 1.906 0.011 19 0 no 0.170 0 0
1 46 VAL QG 10 no 85.0 82.2 0.059 0.072 0.013 22 2 no 0.292 0 0
1 47 ASP QB 74 no 100.0 95.3 0.785 0.823 0.038 11 2 no 0.244 0 0
1 48 SER QB 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 91 no 100.0 98.8 7.134 7.221 0.088 9 3 no 0.288 0 0
1 50 CYS QB 22 no 100.0 99.2 4.050 4.084 0.033 18 1 no 0.466 0 0
1 51 TRP QB 12 no 100.0 99.4 4.103 4.127 0.025 22 6 no 0.221 0 0
1 52 MET QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 MET QG 99 no 100.0 90.8 0.223 0.245 0.023 8 2 no 0.292 0 0
1 53 LEU QB 47 no 100.0 98.3 1.978 2.013 0.035 14 4 no 0.296 0 0
1 53 LEU QD 6 no 55.0 57.8 0.148 0.256 0.108 30 16 no 0.407 0 0
1 54 TYR QB 119 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.256 0 0
1 55 GLU QG 18 no 100.0 98.6 6.637 6.731 0.094 20 10 no 0.312 0 0
1 56 GLN QB 98 no 25.0 82.9 0.134 0.162 0.028 8 2 no 0.293 0 0
1 56 GLN QE 57 no 100.0 95.0 1.913 2.013 0.100 13 9 no 0.406 0 0
1 56 GLN QG 27 no 100.0 94.6 1.634 1.729 0.094 18 8 no 0.451 0 0
1 57 PRO QB 55 no 100.0 99.2 4.026 4.057 0.031 13 5 no 0.262 0 0
1 57 PRO QD 151 no 100.0 98.8 2.211 2.238 0.027 3 0 no 0.301 0 0
1 57 PRO QG 129 no 100.0 98.4 0.867 0.882 0.014 5 2 no 0.174 0 0
1 58 ASN QB 75 no 100.0 97.2 0.975 1.003 0.028 11 3 no 0.305 0 0
1 58 ASN QD 34 no 100.0 98.6 0.916 0.930 0.013 16 8 no 0.145 0 0
1 61 GLY QA 56 no 90.0 90.1 1.504 1.670 0.166 13 9 no 0.465 0 0
1 62 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 62 LEU QD 32 no 100.0 86.2 0.900 1.044 0.144 16 6 no 0.363 0 0
1 63 GLN QB 90 no 100.0 99.0 1.323 1.336 0.014 9 2 no 0.239 0 0
1 63 GLN QE 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 63 GLN QG 79 no 100.0 100.0 0.255 0.255 0.000 10 0 no 0.000 0 0
1 64 TYR QB 53 no 100.0 99.6 1.613 1.620 0.007 13 2 no 0.153 0 0
1 65 PHE QB 104 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.170 0 0
1 66 LEU QB 83 no 45.0 100.0 0.157 0.157 0.000 10 4 no 0.000 0 0
1 66 LEU QD 4 no 100.0 0.0 0.000 0.081 0.081 32 14 no 0.407 0 0
1 69 GLY QA 118 no 100.0 100.0 1.266 1.266 0.000 6 0 no 0.000 0 0
1 71 TYR QB 117 no 100.0 0.0 0.000 0.053 0.053 6 0 no 0.304 0 0
1 73 ASP QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 HIS QB 95 no 100.0 98.1 2.567 2.615 0.048 8 0 no 0.274 0 0
1 75 GLN QE 150 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 75 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 76 GLN QB 78 no 100.0 97.4 2.848 2.925 0.077 10 0 no 0.328 0 0
1 76 GLN QE 126 no 100.0 99.5 2.576 2.590 0.014 5 0 no 0.337 0 0
1 77 TRP QB 40 no 100.0 98.9 2.398 2.424 0.026 15 6 no 0.247 0 0
1 78 MET QG 80 no 100.0 0.0 0.000 0.021 0.021 10 2 no 0.236 0 0
1 79 GLY QA 42 no 100.0 99.0 2.071 2.093 0.022 14 0 no 0.262 0 0
1 80 LEU QD 94 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.069 0 0
1 82 ASP QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 41 no 100.0 0.0 0.000 0.053 0.053 14 0 no 0.397 0 0
1 85 ARG QD 178 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 87 CYS QB 85 no 55.0 82.0 0.016 0.020 0.004 10 6 no 0.119 0 0
1 88 ARG QD 51 no 100.0 96.4 3.697 3.835 0.138 13 0 no 0.466 0 0
1 88 ARG QG 50 no 100.0 99.7 1.267 1.271 0.004 13 0 no 0.161 0 0
1 89 LEU QB 52 no 100.0 92.8 1.848 1.991 0.143 13 2 no 0.381 0 0
1 89 LEU QD 26 no 100.0 0.0 0.000 0.018 0.018 18 8 no 0.181 0 0
1 90 ILE QG 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 91 PRO QB 128 no 100.0 99.0 2.982 3.012 0.030 5 1 no 0.350 0 0
1 91 PRO QD 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 HIS QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 93 SER QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 SER QB 124 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.257 0 0
1 98 ILE QG 62 no 100.0 100.0 2.238 2.238 0.000 12 2 no 0.053 0 0
1 99 ARG QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 100 LEU QD 44 no 95.0 83.2 0.508 0.610 0.103 14 2 no 0.399 0 0
1 102 GLU QG 167 no 100.0 0.0 0.000 0.059 0.059 2 0 no 0.433 0 0
1 103 ARG QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ARG QD 166 no 0.0 0.0 0.000 0.018 0.018 2 0 no 0.231 0 0
1 105 ASP QB 77 no 100.0 0.0 0.000 0.017 0.017 10 0 no 0.243 0 0
1 107 ARG QB 165 no 100.0 0.0 0.000 0.069 0.069 2 0 no 0.402 0 0
1 109 GLN QB 59 no 100.0 97.1 0.822 0.846 0.024 12 0 no 0.217 0 0
1 109 GLN QG 70 no 100.0 96.1 1.589 1.654 0.065 11 0 no 0.430 0 0
1 110 MET QB 93 no 50.0 96.5 0.337 0.349 0.012 8 0 no 0.328 0 0
1 111 ILE QG 76 no 100.0 99.8 3.208 3.214 0.007 10 0 no 0.198 0 0
1 112 GLU QG 43 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.092 0 0
1 113 PHE QB 28 no 100.0 98.0 0.580 0.592 0.012 17 0 no 0.185 0 0
1 116 ASP QB 125 no 80.0 90.9 0.157 0.173 0.016 5 0 no 0.313 0 0
1 117 CYS QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 119 CYS QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LEU QB 163 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 120 LEU QD 13 no 60.0 90.5 0.163 0.181 0.017 22 8 no 0.188 0 0
1 121 GLN QE 67 no 100.0 0.0 0.000 0.010 0.010 12 4 no 0.260 0 0
1 121 GLN QG 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 123 ARG QB 49 no 100.0 96.6 1.968 2.037 0.069 13 0 no 0.263 0 0
1 123 ARG QD 180 no 100.0 99.9 0.095 0.095 0.000 1 0 no 0.048 0 0
1 123 ARG QG 38 no 100.0 97.5 5.053 5.181 0.129 15 0 no 0.334 0 0
1 124 PHE QB 66 no 100.0 0.0 0.000 0.044 0.044 12 4 no 0.323 0 0
1 125 ARG QB 86 no 100.0 100.0 1.589 1.589 0.000 9 0 no 0.042 0 0
1 125 ARG QG 69 no 100.0 98.9 1.511 1.527 0.017 11 0 no 0.227 0 0
1 126 PHE QB 137 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.157 0 0
1 129 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 HIS QB 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 132 LEU QB 8 no 100.0 99.7 5.116 5.134 0.018 25 6 no 0.207 0 0
1 132 LEU QD 3 no 85.0 95.4 2.189 2.294 0.105 33 10 no 0.368 0 0
1 133 ASN QB 65 no 100.0 99.0 1.834 1.852 0.019 12 4 no 0.185 0 0
1 133 ASN QD 102 no 100.0 96.8 0.394 0.407 0.013 8 4 no 0.163 0 0
1 134 VAL QG 5 no 100.0 0.0 0.000 0.014 0.014 30 4 no 0.300 0 0
1 135 LEU QB 109 no 100.0 99.4 0.655 0.660 0.004 7 4 no 0.098 0 0
1 135 LEU QD 2 no 100.0 99.8 27.147 27.189 0.042 35 12 no 0.246 0 0
1 136 GLU QB 123 no 10.0 27.7 0.007 0.024 0.018 6 4 no 0.289 0 0
1 136 GLU QG 135 no 0.0 0.0 0.000 0.057 0.057 4 0 no 0.343 0 0
1 137 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 139 TRP QB 23 no 100.0 99.1 2.133 2.152 0.019 18 2 no 0.368 0 0
1 140 VAL QG 24 no 40.0 98.5 0.303 0.308 0.005 18 4 no 0.188 0 0
1 141 LEU QB 11 no 100.0 99.8 7.106 7.119 0.013 22 5 no 0.239 0 0
1 141 LEU QD 64 no 100.0 0.0 0.000 0.029 0.029 12 4 no 0.249 0 0
1 142 TYR QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 GLU QB 72 no 100.0 99.6 2.228 2.236 0.008 11 1 no 0.169 0 0
1 143 GLU QG 149 no 100.0 0.0 0.000 0.010 0.010 4 4 no 0.232 0 0
1 144 LEU QD 33 no 65.0 65.3 0.027 0.041 0.014 16 8 no 0.232 0 0
1 145 SER QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 ASN QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 TYR QB 159 no 100.0 100.0 0.350 0.350 0.000 2 0 no 0.000 0 0
1 149 GLY QA 84 no 100.0 99.0 1.002 1.012 0.010 10 5 no 0.197 0 0
1 150 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 150 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 151 GLN QB 158 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.170 0 0
1 151 GLN QE 61 no 100.0 99.4 3.031 3.049 0.018 12 2 no 0.183 0 0
1 151 GLN QG 157 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.166 0 0
1 152 TYR QB 15 no 100.0 95.2 1.322 1.389 0.067 21 3 no 0.357 0 0
1 153 LEU QD 58 no 100.0 0.0 0.000 0.011 0.011 12 0 no 0.230 0 0
1 154 LEU QB 46 no 100.0 99.8 1.516 1.519 0.003 14 4 no 0.215 0 0
1 154 LEU QD 16 no 100.0 0.0 0.000 0.156 0.156 20 6 no 0.446 0 0
1 155 MET QB 122 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.204 0 0
1 156 PRO QD 48 no 100.0 96.2 0.717 0.745 0.028 14 7 no 0.350 0 0
1 158 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 159 TYR QB 45 no 100.0 98.6 0.952 0.966 0.013 14 4 no 0.170 0 0
1 160 ARG QD 156 no 0.0 0.0 0.000 0.019 0.019 2 0 no 0.282 0 0
1 160 ARG QG 113 no 0.0 0.0 0.000 0.011 0.011 6 0 no 0.137 0 0
1 161 ARG QB 71 no 100.0 98.5 1.570 1.593 0.024 11 1 no 0.231 0 0
1 161 ARG QG 92 no 100.0 94.5 0.617 0.653 0.036 8 0 no 0.230 0 0
1 162 TYR QB 112 no 100.0 100.0 0.342 0.342 0.000 6 0 no 0.000 0 0
1 163 GLN QB 97 no 85.0 96.9 0.363 0.375 0.012 8 2 no 0.228 0 0
1 163 GLN QE 82 no 100.0 99.7 3.767 3.778 0.011 10 4 no 0.173 0 0
1 163 GLN QG 88 no 100.0 95.5 0.196 0.206 0.009 9 1 no 0.127 0 0
1 165 TRP QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 ASN QB 73 no 95.0 93.2 0.636 0.682 0.046 11 2 no 0.332 0 0
1 169 ASN QD 147 no 100.0 0.0 0.000 0.009 0.009 4 2 no 0.279 0 0
1 171 ARG QB 111 no 20.0 96.7 0.085 0.088 0.003 6 0 no 0.098 0 0
1 171 ARG QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 ARG QG 153 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.149 0 0
1 173 GLY QA 107 no 100.0 99.8 1.358 1.361 0.002 7 0 no 0.135 0 0
1 175 LEU QB 14 no 100.0 97.8 1.645 1.682 0.037 21 0 no 0.261 0 0
1 176 ARG QD 131 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.186 0 0
1 176 ARG QG 37 no 100.0 99.0 3.534 3.569 0.036 15 0 no 0.237 0 0
1 177 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 178 VAL QG 29 no 100.0 0.0 0.000 0.012 0.012 16 0 no 0.212 0 0
1 179 ILE QG 36 no 95.0 94.6 0.989 1.045 0.056 15 0 no 0.342 0 0
1 180 ASP QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 181 PHE QB 110 no 0.0 0.0 0.000 0.023 0.023 6 0 no 0.433 0 0
stop_
save_
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