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 |
|
|
440353 |
2k8i   |
15950 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 183
_Stereo_assign_list.Swap_count 61
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 21.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 77.930
_Stereo_assign_list.Total_e_high_states 657.807
_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 2 LYS QG 135 no 60.0 24.9 0.161 0.645 0.484 10 2 yes 1.036 4 4
1 3 VAL QG 9 no 100.0 98.8 21.268 21.532 0.264 35 11 no 0.196 0 0
1 5 LYS QB 90 no 100.0 99.2 0.819 0.826 0.006 14 4 no 0.133 0 0
1 5 LYS QD 160 yes 100.0 100.0 0.146 0.146 0.000 8 5 no 0.000 0 0
1 5 LYS QG 26 no 50.0 51.3 0.536 1.045 0.509 23 10 no 0.756 0 3
1 6 ASP QB 127 no 80.0 13.0 0.024 0.185 0.161 11 4 no 0.191 0 0
1 7 LEU QB 64 no 100.0 99.4 0.476 0.478 0.003 17 8 no 0.117 0 0
1 7 LEU QD 22 no 100.0 85.2 12.879 15.115 2.236 24 8 no 0.167 0 0
1 8 VAL QG 49 no 90.0 92.5 13.123 14.181 1.058 18 2 yes 2.101 4 4
1 9 VAL QG 15 no 70.0 72.2 4.331 5.996 1.665 28 6 yes 1.706 6 11
1 11 LEU QB 69 no 100.0 72.9 1.054 1.445 0.392 17 13 no 0.235 0 0
1 11 LEU QD 32 no 80.0 71.4 8.939 12.525 3.586 22 15 yes 2.080 7 9
1 13 TYR QB 115 no 100.0 98.7 0.012 0.012 0.000 12 2 no 0.162 0 0
1 14 GLN QB 79 yes 100.0 97.3 0.430 0.442 0.012 16 10 no 0.000 0 0
1 14 GLN QE 87 no 100.0 89.0 3.924 4.409 0.485 15 14 no 0.965 0 4
1 14 GLN QG 48 no 70.0 29.5 0.710 2.407 1.697 19 11 yes 2.404 7 7
1 15 VAL QG 8 no 70.0 42.5 2.085 4.904 2.819 35 9 yes 1.837 6 22
1 16 ARG QB 114 no 80.0 23.4 0.001 0.005 0.004 12 2 no 0.145 0 0
1 16 ARG QG 104 yes 90.0 92.0 0.190 0.206 0.017 13 4 no 0.313 0 0
1 18 GLU QG 116 no 80.0 28.0 0.082 0.293 0.211 12 3 no 0.806 0 2
1 20 GLY QA 158 no 20.0 21.6 0.037 0.172 0.135 8 2 no 0.000 0 0
1 21 VAL QG 148 no 80.0 81.9 5.139 6.276 1.137 9 3 yes 1.678 4 8
1 22 LEU QB 153 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 LEU QD 21 no 90.0 86.3 11.623 13.461 1.838 25 13 yes 1.700 6 11
1 23 VAL QG 59 no 90.0 86.4 14.126 16.350 2.224 17 5 yes 2.668 4 10
1 24 ASP QB 77 yes 100.0 73.2 1.537 2.098 0.561 16 8 no 0.049 0 0
1 25 GLU QB 143 no 70.0 93.1 3.379 3.629 0.250 10 7 yes 1.087 4 13
1 25 GLU QG 96 yes 90.0 67.2 0.595 0.885 0.290 14 7 no 0.558 0 1
1 26 SER QB 33 yes 100.0 83.0 0.670 0.808 0.138 21 6 no 0.206 0 0
1 27 PRO QB 84 yes 100.0 95.4 0.116 0.121 0.006 15 6 no 0.094 0 0
1 27 PRO QD 52 no 100.0 100.0 1.445 1.445 0.000 18 8 no 0.021 0 0
1 27 PRO QG 54 no 100.0 79.2 0.881 1.112 0.231 18 9 no 0.206 0 0
1 28 VAL QG 163 no 90.0 92.3 4.972 5.388 0.417 7 1 yes 1.440 1 2
1 29 SER QB 146 yes 100.0 87.2 2.009 2.304 0.295 9 1 yes 1.693 1 1
1 31 PRO QB 68 yes 100.0 73.4 0.985 1.341 0.357 17 12 no 0.206 0 0
1 31 PRO QD 63 no 100.0 77.5 0.286 0.368 0.083 17 8 no 0.097 0 0
1 31 PRO QG 86 no 100.0 95.4 0.274 0.288 0.013 15 11 no 0.131 0 0
1 32 LEU QB 42 yes 80.0 77.1 1.006 1.305 0.299 20 5 no 0.131 0 0
1 32 LEU QD 12 no 70.0 58.2 6.266 10.766 4.500 30 15 yes 3.026 13 21
1 33 ASP QB 162 yes 90.0 76.2 0.960 1.260 0.299 7 1 yes 1.084 1 1
1 35 LEU QB 85 no 20.0 3.6 0.001 0.021 0.020 15 7 no 0.443 0 0
1 35 LEU QD 2 no 100.0 98.5 25.957 26.362 0.405 52 10 no 0.966 0 5
1 36 HIS QB 181 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 37 GLY QA 60 yes 90.0 93.8 1.174 1.252 0.077 17 6 no 0.728 0 1
1 38 HIS QB 157 no 60.0 73.6 0.071 0.097 0.026 8 2 no 0.259 0 0
1 40 SER QB 147 no 80.0 40.4 0.203 0.503 0.300 9 3 no 0.758 0 1
1 41 LEU QB 37 yes 90.0 61.8 2.397 3.879 1.482 21 10 yes 1.756 1 2
1 41 LEU QD 5 no 80.0 46.1 2.780 6.035 3.255 48 31 yes 1.904 9 16
1 42 ILE QG 19 yes 90.0 80.3 0.668 0.831 0.164 27 8 no 0.749 0 2
1 44 GLY QA 124 no 60.0 60.0 0.011 0.018 0.007 11 2 no 0.327 0 0
1 45 LEU QB 39 no 70.0 83.9 0.033 0.040 0.006 21 11 no 0.212 0 0
1 45 LEU QD 4 no 90.0 89.8 20.740 23.093 2.354 48 22 yes 1.920 5 16
1 46 GLU QB 58 yes 100.0 52.4 0.442 0.844 0.402 17 5 no 0.323 0 0
1 46 GLU QG 55 yes 100.0 56.7 0.368 0.648 0.281 18 11 no 0.253 0 0
1 49 LEU QB 36 no 100.0 99.8 0.649 0.651 0.001 21 9 no 0.000 0 0
1 49 LEU QD 14 no 90.0 90.6 31.095 34.303 3.207 30 18 yes 2.286 8 8
1 50 GLU QB 110 yes 100.0 100.0 0.310 0.310 0.000 13 8 no 0.022 0 0
1 50 GLU QG 25 no 100.0 98.4 1.231 1.250 0.019 23 9 no 0.160 0 0
1 51 GLY QA 93 yes 100.0 97.2 0.684 0.704 0.020 14 5 no 0.120 0 0
1 52 HIS QB 167 no 50.0 63.8 0.087 0.136 0.049 6 0 no 0.334 0 0
1 53 GLU QB 126 no 100.0 99.8 1.152 1.154 0.002 11 4 no 0.066 0 0
1 54 VAL QG 29 no 100.0 99.4 24.048 24.194 0.147 22 6 no 0.108 0 0
1 55 GLY QA 156 yes 100.0 99.8 0.134 0.134 0.000 8 2 no 0.035 0 0
1 56 ASP QB 70 no 100.0 85.0 0.939 1.105 0.166 16 4 no 0.228 0 0
1 57 LYS QB 34 yes 100.0 100.0 0.825 0.825 0.000 21 7 no 0.049 0 0
1 57 LYS QG 46 no 80.0 59.0 0.180 0.305 0.125 19 8 no 0.197 0 0
1 58 PHE QB 103 no 90.0 83.1 0.133 0.160 0.027 13 4 no 0.270 0 0
1 59 ASP QB 89 no 60.0 44.0 0.124 0.282 0.158 14 1 no 0.508 0 1
1 60 VAL QG 10 no 100.0 96.1 12.289 12.782 0.494 33 13 no 0.237 0 0
1 62 VAL QG 11 no 90.0 90.6 15.404 16.998 1.594 30 8 yes 1.895 4 8
1 63 GLY QA 40 yes 100.0 99.1 2.736 2.761 0.025 20 2 no 0.041 0 0
1 65 ASN QB 78 no 50.0 67.6 0.171 0.253 0.082 16 10 no 0.466 0 0
1 65 ASN QD 172 no 100.0 87.2 0.033 0.038 0.005 6 4 no 0.303 0 0
1 66 ASP QB 92 no 20.0 33.7 0.050 0.149 0.099 14 5 no 0.327 0 0
1 68 TYR QB 166 no 30.0 100.0 0.019 0.019 0.000 6 0 no 0.000 0 0
1 69 GLY QA 138 yes 100.0 99.5 0.396 0.398 0.002 10 3 no 0.106 0 0
1 70 GLN QB 141 yes 100.0 100.0 0.287 0.287 0.000 10 4 no 0.000 0 0
1 70 GLN QE 53 no 100.0 97.9 0.255 0.261 0.006 18 9 no 0.222 0 0
1 71 TYR QB 122 yes 100.0 100.0 0.194 0.194 0.000 11 0 no 0.013 0 0
1 72 ASP QB 129 no 90.0 89.8 2.321 2.586 0.264 11 5 no 0.602 0 2
1 73 GLU QB 80 no 90.0 94.7 0.150 0.159 0.008 15 0 no 0.198 0 0
1 74 ASN QB 102 no 70.0 46.2 0.155 0.337 0.181 13 4 no 0.843 0 4
1 74 ASN QD 140 no 100.0 98.6 0.231 0.234 0.003 10 4 no 0.108 0 0
1 75 LEU QB 74 no 80.0 83.5 0.705 0.844 0.139 16 5 no 0.655 0 3
1 75 LEU QD 44 no 80.0 70.5 8.931 12.661 3.730 20 9 yes 2.197 8 15
1 77 GLN QB 165 no 40.0 100.0 0.004 0.004 0.000 7 3 no 0.000 0 0
1 77 GLN QE 38 no 40.0 37.3 0.356 0.953 0.597 21 11 yes 2.092 2 7
1 77 GLN QG 176 no 30.0 28.6 0.135 0.471 0.336 5 2 yes 0.787 0 7
1 78 ARG QB 107 no 100.0 99.5 0.846 0.850 0.004 13 6 no 0.160 0 0
1 78 ARG QD 106 no 90.0 77.5 0.004 0.005 0.001 13 6 no 0.083 0 0
1 78 ARG QG 27 yes 90.0 11.6 0.417 3.594 3.177 23 12 no 0.759 0 2
1 79 VAL QG 20 no 100.0 100.0 20.826 20.830 0.003 27 13 no 0.101 0 0
1 80 PRO QB 83 yes 100.0 99.9 0.847 0.848 0.001 15 6 no 0.084 0 0
1 80 PRO QD 67 yes 100.0 81.2 1.811 2.229 0.418 17 11 no 0.013 0 0
1 80 PRO QG 98 yes 100.0 99.4 1.341 1.349 0.008 14 10 no 0.068 0 0
1 81 LYS QB 95 yes 100.0 99.8 1.042 1.044 0.002 14 6 no 0.088 0 0
1 81 LYS QE 161 yes 80.0 56.4 0.189 0.334 0.146 8 6 no 0.856 0 2
1 81 LYS QG 45 yes 100.0 91.0 2.553 2.804 0.251 20 10 no 0.848 0 4
1 82 ASP QB 155 yes 100.0 85.3 0.296 0.347 0.051 8 2 no 0.323 0 0
1 83 VAL QG 18 no 80.0 55.7 5.300 9.523 4.223 28 13 yes 1.722 2 6
1 84 PHE QB 43 no 100.0 96.2 0.162 0.168 0.006 20 6 no 0.097 0 0
1 85 MET QG 134 no 100.0 86.4 0.116 0.135 0.018 10 2 no 0.149 0 0
1 86 GLY QA 145 no 80.0 77.4 0.012 0.016 0.004 9 0 no 0.159 0 0
1 88 ASP QB 112 yes 100.0 100.0 0.809 0.809 0.000 12 1 no 0.000 0 0
1 89 GLU QB 120 yes 90.0 93.9 1.975 2.103 0.128 12 6 no 0.518 0 1
1 89 GLU QG 169 yes 90.0 78.7 0.617 0.784 0.167 6 2 yes 1.238 1 1
1 90 LEU QB 47 no 100.0 94.5 0.442 0.468 0.026 19 9 no 0.189 0 0
1 90 LEU QD 3 no 100.0 99.8 18.016 18.057 0.041 51 20 no 0.305 0 0
1 91 GLN QB 62 yes 100.0 87.5 1.159 1.324 0.165 17 8 no 0.369 0 0
1 91 GLN QE 97 no 100.0 97.9 0.490 0.501 0.010 14 8 no 0.281 0 0
1 91 GLN QG 170 no 90.0 86.8 0.175 0.201 0.027 6 3 no 0.349 0 0
1 92 VAL QG 128 no 100.0 99.5 14.159 14.225 0.065 11 5 no 0.156 0 0
1 93 GLY QA 100 no 60.0 3.9 0.001 0.024 0.023 13 2 no 0.242 0 0
1 94 MET QG 75 yes 100.0 99.7 1.557 1.562 0.005 16 6 no 0.085 0 0
1 95 ARG QB 105 yes 90.0 90.7 1.880 2.073 0.193 13 6 no 0.761 0 1
1 95 ARG QD 76 no 50.0 46.3 0.160 0.346 0.186 16 7 no 0.797 0 4
1 95 ARG QG 82 yes 90.0 67.0 0.372 0.555 0.183 15 4 yes 1.245 1 2
1 96 PHE QB 125 no 100.0 94.8 0.029 0.031 0.002 11 3 no 0.305 0 0
1 97 LEU QB 91 yes 90.0 56.4 0.313 0.554 0.241 14 5 no 0.901 0 3
1 97 LEU QD 30 no 90.0 89.4 10.915 12.213 1.298 22 10 yes 2.296 4 7
1 99 GLU QB 137 no 100.0 93.4 0.980 1.049 0.069 10 3 no 0.283 0 0
1 99 GLU QG 101 yes 100.0 92.6 0.193 0.208 0.015 13 4 no 0.163 0 0
1 102 GLN QB 150 yes 100.0 82.1 0.321 0.391 0.070 9 5 no 0.328 0 0
1 102 GLN QE 149 no 100.0 98.8 1.832 1.854 0.021 9 5 no 0.164 0 0
1 102 GLN QG 142 yes 80.0 96.3 3.190 3.312 0.122 10 7 no 0.752 0 2
1 103 GLY QA 109 yes 100.0 84.3 0.107 0.126 0.020 13 8 no 0.181 0 0
1 104 PRO QB 28 yes 80.0 81.2 1.624 2.000 0.376 23 13 no 0.901 0 2
1 104 PRO QD 121 no 80.0 78.4 0.062 0.079 0.017 12 10 no 0.199 0 0
1 104 PRO QG 31 yes 80.0 43.0 0.134 0.312 0.178 22 15 no 0.589 0 2
1 105 VAL QG 57 no 100.0 99.9 13.785 13.795 0.010 17 4 no 0.752 0 2
1 106 PRO QB 174 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 106 PRO QG 171 no 100.0 99.0 2.522 2.546 0.024 6 4 no 0.144 0 0
1 107 VAL QG 24 no 100.0 99.1 4.090 4.127 0.037 23 9 no 0.305 0 0
1 109 ILE QG 56 no 100.0 70.8 1.412 1.995 0.583 17 2 no 0.062 0 0
1 112 VAL QG 17 no 100.0 99.6 19.309 19.382 0.073 28 10 no 0.401 0 0
1 113 GLU QB 113 no 100.0 98.3 0.041 0.042 0.001 12 2 no 0.195 0 0
1 113 GLU QG 154 no 60.0 41.6 0.362 0.870 0.508 8 1 yes 1.106 4 11
1 115 ASP QB 136 no 50.0 47.2 0.271 0.576 0.304 10 3 yes 1.106 1 7
1 116 HIS QB 41 yes 100.0 98.6 2.065 2.094 0.029 20 5 no 0.237 0 0
1 117 VAL QG 6 no 100.0 98.2 21.792 22.195 0.403 46 17 no 0.401 0 0
1 118 VAL QG 94 yes 90.0 98.4 4.325 4.394 0.068 14 6 no 0.759 0 1
1 119 VAL QG 16 no 90.0 89.0 12.376 13.905 1.529 28 10 yes 2.233 4 6
1 120 ASP QB 88 yes 90.0 56.7 0.118 0.207 0.090 14 1 no 0.913 0 1
1 121 GLY QA 168 no 100.0 94.1 1.202 1.277 0.076 6 1 no 0.086 0 0
1 122 ASN QB 108 yes 80.0 85.2 0.188 0.220 0.033 13 7 no 0.517 0 1
1 122 ASN QD 73 yes 80.0 85.4 0.445 0.522 0.076 16 5 no 0.801 0 1
1 123 HIS QB 152 no 30.0 56.2 0.013 0.024 0.011 8 0 no 0.350 0 0
1 124 MET QB 139 yes 90.0 54.7 0.134 0.246 0.111 10 4 no 0.261 0 0
1 124 MET QG 130 no 70.0 49.3 0.308 0.625 0.316 11 6 yes 1.147 1 4
1 125 LEU QD 183 no 50.0 55.9 1.309 2.339 1.031 2 1 yes 2.331 1 4
1 127 GLY QA 151 no 70.0 99.7 0.158 0.158 0.000 8 0 no 0.070 0 0
1 128 GLN QB 159 no 50.0 46.7 0.213 0.457 0.243 8 4 no 0.806 0 4
1 128 GLN QE 65 yes 100.0 99.0 0.644 0.650 0.006 17 9 no 0.198 0 0
1 128 GLN QG 177 no 60.0 42.1 0.272 0.647 0.375 5 3 yes 1.081 1 4
1 129 ASN QB 119 no 80.0 86.8 0.047 0.054 0.007 12 6 no 0.393 0 0
1 129 ASN QD 72 no 80.0 49.6 0.028 0.057 0.029 16 5 no 0.363 0 0
1 130 LEU QB 66 no 100.0 98.4 0.374 0.380 0.006 17 11 no 0.129 0 0
1 130 LEU QD 13 no 100.0 95.4 21.291 22.312 1.020 30 16 no 0.232 0 0
1 131 LYS QB 81 yes 100.0 99.3 0.308 0.310 0.002 15 2 no 0.079 0 0
1 131 LYS QE 164 no 60.0 16.6 0.301 1.814 1.512 7 2 yes 1.701 8 10
1 131 LYS QG 51 yes 100.0 95.1 2.041 2.146 0.105 18 6 no 0.299 0 0
1 132 PHE QB 61 no 100.0 100.0 0.476 0.476 0.000 17 7 no 0.031 0 0
1 133 ASN QD 23 no 100.0 75.0 2.787 3.716 0.929 23 9 yes 1.119 1 2
1 134 VAL QG 1 no 100.0 99.2 37.242 37.544 0.303 56 18 yes 1.141 1 3
1 135 GLU QB 118 yes 100.0 99.5 3.872 3.890 0.018 12 5 no 0.194 0 0
1 135 GLU QG 117 yes 100.0 99.1 0.336 0.339 0.003 12 4 no 0.111 0 0
1 136 VAL QG 50 no 90.0 81.7 4.602 5.636 1.034 18 4 yes 1.838 4 8
1 137 VAL QG 35 no 90.0 94.0 11.685 12.426 0.742 21 9 yes 1.862 2 5
1 139 ILE QG 133 no 100.0 99.5 0.328 0.329 0.002 10 2 no 0.058 0 0
1 140 ARG QG 175 no 90.0 94.7 0.018 0.019 0.001 5 2 no 0.082 0 0
1 141 GLU QB 131 yes 100.0 99.2 1.684 1.697 0.013 11 8 no 0.167 0 0
1 144 GLU QG 111 yes 90.0 64.8 1.042 1.609 0.567 12 1 no 0.293 0 0
1 145 GLU QB 99 no 70.0 27.9 0.241 0.866 0.625 13 1 no 0.902 0 9
1 147 LEU QB 71 yes 90.0 88.2 0.318 0.361 0.042 16 5 no 0.126 0 0
1 147 LEU QD 7 no 90.0 83.5 12.724 15.240 2.515 36 13 yes 2.465 5 11
1 150 GLY QA 132 yes 100.0 98.2 0.120 0.122 0.002 10 2 no 0.129 0 0
1 151 HIS QB 144 no 80.0 88.7 0.405 0.456 0.052 9 0 no 0.382 0 0
1 152 VAL QG 123 no 80.0 72.9 4.139 5.676 1.538 11 2 yes 1.429 3 6
1 156 HIS QB 179 no 20.0 34.0 0.002 0.007 0.005 4 0 no 0.187 0 0
1 157 ASP QB 180 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 160 HIS QB 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 HIS QB 173 no 80.0 97.6 0.039 0.040 0.001 5 0 no 0.527 0 1
1 171 HIS QB 178 no 90.0 83.9 0.042 0.050 0.008 4 0 no 0.495 0 0
stop_
save_
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