NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602441 |
2n23   |
25584 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n23
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 194
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 20.6
_Stereo_assign_list.Deassign_count 51
_Stereo_assign_list.Deassign_percentage 26.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 115.059
_Stereo_assign_list.Total_e_high_states 549.062
_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 SER QB 189 no 10.0 4.9 0.001 0.010 0.010 2 0 no 0.313 0 0
1 3 HIS QB 90 yes 100.0 99.6 1.364 1.369 0.005 11 0 no 0.146 0 0
1 4 SER QB 39 no 100.0 93.8 0.760 0.810 0.050 15 0 no 0.158 0 0
1 5 GLY QA 91 yes 100.0 94.1 1.561 1.659 0.098 11 2 no 0.359 0 0
1 8 ILE QG 38 yes 100.0 97.9 0.909 0.929 0.020 15 0 no 0.176 0 0
1 9 PHE QB 106 no 100.0 90.6 0.052 0.058 0.005 10 2 no 0.116 0 0
1 9 PHE QD 141 no 70.0 64.7 11.607 17.932 6.325 8 5 yes 4.300 12 19
1 9 PHE QE 182 no 70.0 74.3 7.337 9.872 2.535 3 1 yes 3.727 6 6
1 10 GLU QB 113 no 100.0 96.1 0.066 0.069 0.003 10 4 no 0.534 0 1
1 10 GLU QG 112 no 90.0 21.0 0.008 0.037 0.029 10 4 no 0.219 0 0
1 11 LYS QB 36 no 60.0 33.8 0.120 0.356 0.235 16 10 yes 0.832 0 12
1 11 LYS QD 63 no 55.0 9.5 0.056 0.589 0.533 14 10 no 0.556 0 8
1 11 LYS QE 151 no 65.0 69.5 0.794 1.143 0.349 7 6 no 0.834 0 11
1 11 LYS QG 73 no 60.0 28.9 0.381 1.317 0.936 13 10 yes 1.157 9 20
1 12 VAL QG 7 no 100.0 95.3 17.417 18.281 0.864 24 8 yes 1.276 10 10
1 13 SER QB 105 no 50.0 21.3 0.425 2.001 1.576 10 1 yes 1.251 20 40
1 14 GLY QA 130 no 100.0 99.9 1.083 1.084 0.001 8 0 no 0.086 0 0
1 15 ILE QG 27 yes 100.0 99.1 1.702 1.718 0.015 16 0 no 0.119 0 0
1 16 ILE QG 9 no 100.0 99.3 3.024 3.044 0.021 20 4 no 0.091 0 0
1 18 ILE QG 76 yes 100.0 81.6 1.196 1.465 0.269 12 2 no 0.085 0 0
1 19 ASN QB 80 yes 90.0 97.0 0.381 0.393 0.012 12 4 no 0.139 0 0
1 19 ASN QD 178 no 30.0 45.6 0.001 0.003 0.002 4 4 no 0.129 0 0
1 20 GLU QB 97 no 75.0 51.8 0.140 0.271 0.131 11 4 no 0.718 0 5
1 20 GLU QG 28 yes 100.0 94.6 0.356 0.377 0.020 16 4 no 0.287 0 0
1 21 ASP QB 135 no 70.0 29.8 0.038 0.129 0.091 8 2 no 0.346 0 0
1 22 VAL QG 6 no 100.0 97.4 36.283 37.233 0.950 25 10 no 0.910 0 9
1 23 SER QB 181 no 50.0 41.4 0.042 0.101 0.059 3 0 no 0.353 0 0
1 24 PRO QB 35 no 100.0 68.4 1.067 1.560 0.493 16 10 no 0.399 0 0
1 24 PRO QD 119 no 100.0 90.9 1.286 1.415 0.129 10 8 no 0.029 0 0
1 24 PRO QG 118 no 100.0 89.1 2.553 2.865 0.312 10 8 no 0.238 0 0
1 26 GLU QB 31 yes 100.0 93.6 2.986 3.189 0.203 16 7 no 0.445 0 0
1 26 GLU QG 82 no 55.0 23.4 0.103 0.441 0.338 12 6 no 0.910 0 9
1 27 LEU QB 19 no 100.0 99.1 2.658 2.683 0.025 17 4 no 0.371 0 0
1 27 LEU QD 1 no 95.0 92.3 32.599 35.324 2.725 41 21 yes 2.157 9 10
1 29 TRP QB 40 no 95.0 90.9 1.328 1.461 0.133 15 3 no 0.563 0 1
1 30 ARG QB 44 no 80.0 40.2 0.374 0.931 0.556 15 7 yes 1.517 4 5
1 30 ARG QD 72 no 55.0 18.4 0.144 0.781 0.637 13 10 no 0.271 0 0
1 30 ARG QG 42 no 45.0 9.9 0.284 2.873 2.589 15 6 yes 2.897 11 30
1 31 SER QB 23 no 100.0 90.2 0.755 0.837 0.082 17 8 no 0.346 0 0
1 33 ASP QB 152 no 40.0 60.9 0.012 0.019 0.008 6 0 no 0.199 0 0
1 34 GLY QA 175 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASP QB 164 yes 90.0 78.5 0.266 0.338 0.073 5 0 no 0.568 0 2
1 36 LYS QB 8 yes 80.0 40.1 0.507 1.264 0.758 21 12 yes 1.429 5 11
1 36 LYS QD 143 no 75.0 76.4 2.083 2.726 0.643 8 8 no 0.706 0 5
1 36 LYS QE 117 no 60.0 26.5 0.339 1.280 0.940 10 8 yes 1.779 5 8
1 36 LYS QG 25 no 75.0 66.8 0.172 0.257 0.086 17 9 no 0.447 0 0
1 37 VAL QG 55 no 90.0 83.6 13.880 16.608 2.728 14 5 yes 2.413 9 18
1 38 HIS QB 153 yes 100.0 85.6 1.454 1.699 0.245 6 1 no 0.170 0 0
1 40 VAL QG 4 no 100.0 98.1 16.464 16.783 0.319 26 10 no 0.181 0 0
1 41 VAL QG 22 no 95.0 85.8 25.489 29.715 4.226 17 5 yes 2.501 8 10
1 42 LEU QB 18 no 60.0 7.5 0.475 6.344 5.869 17 3 yes 1.061 7 20
1 42 LEU QD 50 no 65.0 68.5 3.408 4.978 1.569 14 2 yes 1.707 14 22
1 43 SER QB 156 no 75.0 67.5 0.001 0.001 0.000 6 2 no 0.040 0 0
1 45 ILE QG 89 yes 100.0 92.4 0.293 0.317 0.024 11 0 no 0.219 0 0
1 46 ASP QB 49 no 100.0 98.5 0.296 0.300 0.004 14 2 no 0.105 0 0
1 47 LYS QB 30 no 55.0 5.6 0.042 0.744 0.703 16 7 yes 1.001 1 20
1 47 LYS QD 71 yes 90.0 30.1 0.313 1.039 0.726 13 9 no 0.930 0 3
1 47 LYS QE 170 no 60.0 31.7 0.133 0.419 0.286 5 4 no 0.951 0 13
1 47 LYS QG 62 no 45.0 54.7 0.474 0.866 0.392 14 10 no 0.678 0 5
1 48 LEU QB 64 no 95.0 84.2 1.105 1.312 0.207 13 4 yes 1.360 1 2
1 48 LEU QD 5 no 80.0 31.0 2.491 8.031 5.540 26 15 yes 2.631 12 23
1 49 GLN QB 111 no 90.0 92.7 0.197 0.212 0.016 10 4 no 0.157 0 0
1 49 GLN QE 159 no 95.0 26.7 0.001 0.002 0.002 6 4 no 0.179 0 0
1 49 GLN QG 58 yes 95.0 90.8 0.258 0.284 0.026 14 8 no 0.409 0 0
1 52 PRO QB 139 yes 100.0 100.0 0.955 0.955 0.000 8 4 no 0.000 0 0
1 52 PRO QD 190 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 52 PRO QG 57 no 85.0 74.6 0.590 0.792 0.201 14 8 no 0.203 0 0
1 54 SER QB 174 no 100.0 100.0 0.016 0.016 0.000 4 0 no 0.008 0 0
1 55 SER QB 92 no 40.0 9.4 0.015 0.162 0.147 11 3 no 0.921 0 3
1 56 GLU QB 124 yes 80.0 73.5 0.366 0.498 0.132 9 3 no 0.192 0 0
1 56 GLU QG 77 no 40.0 32.8 0.580 1.766 1.187 12 3 yes 1.716 8 19
1 57 LYS QB 114 yes 85.0 77.0 1.468 1.907 0.439 10 5 yes 1.455 2 12
1 57 LYS QD 177 yes 75.0 67.2 0.377 0.560 0.184 4 3 no 0.515 0 1
1 57 LYS QE 169 no 50.0 20.7 0.238 1.152 0.914 5 4 no 0.854 0 7
1 57 LYS QG 110 no 55.0 38.5 0.308 0.800 0.492 10 4 yes 0.913 0 13
1 58 MET QB 155 no 55.0 2.4 0.002 0.073 0.071 6 2 no 0.498 0 0
1 58 MET QG 166 no 55.0 5.4 0.019 0.351 0.333 5 2 yes 1.015 4 6
1 59 MET QB 75 yes 100.0 95.2 0.344 0.362 0.017 12 2 no 0.204 0 0
1 59 MET QG 51 no 100.0 99.0 0.848 0.856 0.008 14 3 no 0.136 0 0
1 60 LEU QB 66 yes 100.0 69.9 3.151 4.507 1.355 13 5 no 0.139 0 0
1 60 LEU QD 2 no 80.0 30.7 5.427 17.661 12.234 32 10 yes 1.033 1 16
1 61 ARG QB 11 no 100.0 94.3 7.995 8.483 0.487 19 10 yes 1.618 3 5
1 61 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.080 0 0
1 61 ARG QG 70 no 85.0 98.4 0.084 0.085 0.001 13 8 no 0.607 0 3
1 62 LEU QB 13 no 100.0 87.8 0.860 0.980 0.120 18 7 no 0.432 0 0
1 62 LEU QD 3 no 95.0 95.5 7.245 7.590 0.345 27 16 yes 1.495 2 6
1 63 ILE QG 74 no 100.0 99.4 0.907 0.913 0.005 12 0 no 0.179 0 0
1 64 GLY QA 104 no 100.0 98.9 1.406 1.421 0.015 10 0 no 0.192 0 0
1 65 LYS QB 34 no 70.0 13.5 0.053 0.393 0.340 16 10 no 0.682 0 16
1 65 LYS QD 37 no 65.0 80.8 0.797 0.987 0.190 16 11 no 0.581 0 7
1 65 LYS QE 47 no 80.0 56.8 0.406 0.715 0.309 15 11 no 0.682 0 9
1 65 LYS QG 10 no 45.0 39.4 0.082 0.207 0.125 20 14 no 0.744 0 4
1 66 VAL QG 12 no 95.0 89.6 17.641 19.691 2.050 18 6 yes 2.508 9 12
1 67 ASP QB 173 no 45.0 10.1 0.000 0.000 0.000 4 0 no 0.030 0 0
1 68 GLU QB 109 yes 95.0 55.2 0.239 0.434 0.194 10 4 no 0.573 0 8
1 68 GLU QG 149 no 60.0 52.1 0.269 0.517 0.248 7 4 no 0.902 0 9
1 69 SER QB 172 no 70.0 35.4 0.024 0.067 0.043 4 0 no 0.342 0 0
1 70 LYS QB 100 no 50.0 6.8 0.118 1.734 1.616 11 6 yes 1.560 8 35
1 70 LYS QD 184 no 55.0 17.2 0.152 0.884 0.731 3 2 no 0.746 0 3
1 70 LYS QE 161 no 55.0 13.0 0.110 0.848 0.738 6 6 no 0.527 0 2
1 70 LYS QG 86 no 85.0 53.0 0.180 0.339 0.159 12 8 no 0.626 0 6
1 71 LYS QB 46 no 80.0 45.8 0.581 1.269 0.687 15 9 yes 1.260 4 10
1 71 LYS QD 160 no 100.0 74.4 1.646 2.211 0.565 6 5 no 0.837 0 2
1 71 LYS QE 128 no 100.0 92.5 0.684 0.739 0.055 9 9 no 0.229 0 0
1 71 LYS QG 102 yes 100.0 86.5 0.903 1.044 0.141 11 9 no 0.430 0 0
1 72 ARG QB 146 no 70.0 53.9 0.174 0.322 0.149 7 3 no 0.690 0 6
1 72 ARG QD 168 no 75.0 71.3 0.072 0.102 0.029 5 3 no 0.960 0 3
1 72 ARG QG 165 no 80.0 52.0 0.338 0.650 0.312 5 2 yes 1.022 1 12
1 73 LYS QB 148 no 70.0 50.5 1.186 2.349 1.163 7 4 yes 1.230 2 19
1 73 LYS QD 167 no 60.0 41.5 0.846 2.038 1.192 5 3 yes 1.298 3 25
1 73 LYS QG 123 yes 85.0 56.9 0.202 0.355 0.153 9 2 no 0.952 0 4
1 74 ASP QB 122 no 95.0 83.9 0.341 0.406 0.066 9 2 no 0.710 0 1
1 75 ASN QB 180 no 75.0 19.4 0.016 0.083 0.067 3 0 no 0.527 0 5
1 76 GLU QB 163 no 60.0 54.1 0.174 0.321 0.147 5 0 yes 0.826 0 15
1 76 GLU QG 194 no 60.0 24.8 0.046 0.185 0.139 1 0 yes 1.020 1 4
1 77 GLY QA 136 no 65.0 26.9 0.437 1.628 1.191 8 3 yes 1.897 9 28
1 78 ASN QB 121 no 100.0 94.8 0.630 0.664 0.035 9 2 no 0.233 0 0
1 78 ASN QD 193 no 30.0 100.0 0.044 0.044 0.000 1 0 no 0.010 0 0
1 79 GLU QB 183 no 90.0 83.8 0.302 0.360 0.058 3 2 no 0.639 0 1
1 79 GLU QG 134 yes 95.0 88.8 0.456 0.513 0.057 8 2 no 0.639 0 1
1 80 VAL QG 41 no 100.0 91.2 9.138 10.021 0.883 15 4 yes 3.237 2 3
1 81 VAL QG 145 no 75.0 87.8 2.033 2.316 0.283 7 2 no 0.581 0 2
1 82 PRO QB 85 yes 100.0 73.1 0.541 0.739 0.199 12 8 no 0.296 0 0
1 82 PRO QD 61 no 45.0 11.0 0.052 0.478 0.426 14 10 yes 1.141 1 8
1 82 PRO QG 116 no 100.0 85.5 0.676 0.791 0.115 10 8 no 0.272 0 0
1 83 LYS QB 84 yes 75.0 75.2 1.206 1.603 0.397 12 8 no 0.604 0 5
1 83 LYS QG 138 no 70.0 25.5 0.016 0.065 0.048 8 4 no 0.282 0 0
1 84 PRO QB 24 yes 100.0 71.9 1.061 1.476 0.415 17 9 no 0.164 0 0
1 84 PRO QD 17 yes 90.0 14.2 0.310 2.181 1.870 18 14 yes 1.184 1 5
1 84 PRO QG 59 no 100.0 82.7 1.526 1.845 0.319 14 9 no 0.376 0 0
1 85 GLN QB 137 no 85.0 83.1 0.581 0.699 0.118 8 4 no 0.621 0 6
1 85 GLN QG 125 yes 85.0 57.1 0.111 0.195 0.084 9 4 no 0.546 0 2
1 86 ARG QB 81 yes 100.0 52.3 0.428 0.820 0.391 12 5 no 0.972 0 10
1 86 ARG QD 126 no 65.0 3.0 0.043 1.468 1.424 9 5 yes 1.429 8 24
1 86 ARG QG 65 no 65.0 19.1 0.227 1.190 0.962 13 5 yes 1.441 3 7
1 87 HIS QB 14 no 25.0 45.9 0.065 0.143 0.077 18 8 no 0.318 0 0
1 88 MET QB 96 yes 95.0 76.2 0.639 0.838 0.199 11 4 no 0.970 0 1
1 88 MET QG 21 no 95.0 25.9 0.089 0.342 0.253 17 5 yes 0.523 0 18
1 89 PHE QB 20 no 55.0 10.6 0.129 1.222 1.093 17 5 yes 0.898 0 30
1 89 PHE QD 158 no 75.0 36.4 2.591 7.114 4.524 6 4 no 0.336 0 0
1 89 PHE QE 150 no 100.0 97.4 14.472 14.865 0.393 7 5 no 0.111 0 0
1 90 SER QB 26 no 45.0 20.1 0.083 0.414 0.331 16 0 no 0.871 0 9
1 91 PHE QB 133 no 5.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 91 PHE QD 79 yes 100.0 99.7 23.795 23.858 0.062 12 4 no 0.301 0 0
1 91 PHE QE 67 yes 100.0 92.7 36.607 39.503 2.896 13 6 no 0.252 0 0
1 92 ASN QB 154 no 95.0 91.0 0.088 0.097 0.009 6 2 no 0.183 0 0
1 92 ASN QD 176 no 65.0 2.2 0.001 0.059 0.057 4 2 no 0.873 0 1
1 93 ASN QB 132 no 20.0 3.8 0.000 0.013 0.013 8 2 no 0.186 0 0
1 93 ASN QD 192 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 94 ARG QB 83 no 40.0 25.4 0.146 0.577 0.431 12 7 no 0.483 0 0
1 94 ARG QD 69 no 65.0 23.6 0.153 0.647 0.494 13 8 yes 1.010 2 22
1 94 ARG QG 115 no 95.0 68.8 0.231 0.335 0.104 10 7 no 0.483 0 0
1 96 VAL QG 54 no 100.0 98.9 5.540 5.603 0.063 14 4 no 0.301 0 0
1 97 MET QB 144 no 70.0 66.7 0.265 0.398 0.133 7 2 yes 0.818 0 14
1 97 MET QG 131 no 55.0 28.4 0.025 0.088 0.063 8 2 no 0.376 0 0
1 98 ASP QB 129 no 100.0 99.1 0.327 0.330 0.003 8 0 no 0.087 0 0
1 99 ASN QB 53 no 100.0 96.6 0.458 0.474 0.016 14 4 no 0.166 0 0
1 99 ASN QD 147 yes 100.0 99.5 0.178 0.179 0.001 7 4 no 0.095 0 0
1 100 ILE QG 48 yes 100.0 99.9 2.946 2.947 0.002 14 0 no 0.074 0 0
1 101 LYS QB 15 no 65.0 10.2 0.037 0.358 0.321 18 10 no 0.807 0 10
1 101 LYS QD 33 no 40.0 18.6 0.104 0.557 0.453 16 10 no 0.797 0 7
1 101 LYS QE 142 no 60.0 50.9 0.524 1.030 0.506 8 6 yes 1.270 12 15
1 101 LYS QG 16 no 65.0 65.9 0.282 0.427 0.146 18 14 yes 0.821 0 13
1 102 MET QB 52 no 50.0 29.7 0.135 0.455 0.320 14 4 yes 0.976 0 10
1 102 MET QG 108 no 95.0 51.8 0.049 0.094 0.045 10 4 no 0.407 0 0
1 104 LEU QB 43 yes 100.0 97.3 2.402 2.468 0.067 15 7 no 0.072 0 0
1 104 LEU QD 29 no 80.0 46.1 2.284 4.949 2.665 16 5 yes 2.677 16 16
1 105 GLN QB 56 no 75.0 77.4 0.650 0.840 0.190 14 8 no 0.503 0 1
1 105 GLN QE 171 no 70.0 99.8 0.541 0.542 0.001 5 5 no 0.000 0 0
1 105 GLN QG 60 no 90.0 65.0 0.217 0.333 0.117 14 10 no 0.503 0 1
1 106 GLN QB 107 no 100.0 98.2 1.913 1.948 0.034 10 3 no 0.162 0 0
1 106 GLN QE 185 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 106 GLN QG 99 no 45.0 80.9 0.137 0.169 0.032 11 6 no 0.621 0 9
1 107 ILE QG 88 no 90.0 71.5 0.113 0.158 0.045 11 0 no 0.531 0 2
1 108 ILE QG 103 no 100.0 100.0 0.006 0.006 0.000 10 0 no 0.000 0 0
1 109 SER QB 162 no 50.0 45.3 0.832 1.836 1.004 5 0 yes 1.230 5 29
1 110 ARG QB 98 yes 80.0 81.9 2.080 2.541 0.461 11 5 yes 1.056 3 9
1 110 ARG QD 68 no 90.0 12.4 0.020 0.162 0.142 13 8 no 0.389 0 0
1 110 ARG QG 140 no 100.0 75.1 0.584 0.778 0.194 8 5 no 0.776 0 8
1 111 TYR QB 95 yes 80.0 52.7 0.205 0.388 0.184 11 4 no 0.717 0 5
1 111 TYR QD 157 yes 100.0 100.0 12.966 12.968 0.001 6 3 no 0.065 0 0
1 111 TYR QE 94 yes 100.0 82.8 30.034 36.292 6.258 11 4 no 0.283 0 0
1 112 LYS QB 32 no 65.0 68.9 1.440 2.091 0.651 16 9 yes 1.367 16 43
1 112 LYS QD 127 no 90.0 45.3 0.538 1.189 0.650 9 7 no 0.872 0 9
1 112 LYS QE 87 no 65.0 58.6 0.977 1.668 0.691 12 9 yes 1.467 2 11
1 112 LYS QG 45 no 90.0 65.3 0.511 0.783 0.272 15 9 no 0.872 0 8
1 113 ASP QB 120 no 90.0 97.7 1.841 1.885 0.043 9 0 no 0.470 0 0
1 115 ASP QB 179 no 100.0 96.7 0.052 0.054 0.002 3 0 no 0.231 0 0
2 7 LEU QB 78 no 15.0 24.6 0.006 0.025 0.019 12 4 no 0.516 0 1
2 7 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
2 8 LYS QB 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 LYS QD 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
2 8 LYS QG 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
2 13 GLU QB 191 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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