NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
568763 |
2mf9   |
6923 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mf9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 209
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 15.3
_Stereo_assign_list.Deassign_count 47
_Stereo_assign_list.Deassign_percentage 22.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 53.162
_Stereo_assign_list.Total_e_high_states 417.859
_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 7 GLU QB 113 no 100.0 22.3 0.000 0.001 0.001 15 12 no 0.129 0 0
1 7 GLU QG 128 no 5.0 38.8 0.001 0.001 0.001 12 9 no 0.129 0 0
1 8 GLU QG 209 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 GLU QB 132 no 50.0 18.4 0.281 1.529 1.248 10 7 no 0.633 0 1
1 10 GLU QG 196 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 GLN QB 208 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 GLN QE 201 no 40.0 97.7 0.330 0.338 0.008 1 0 no 0.380 0 0
1 12 PRO QB 173 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 PRO QD 191 yes 100.0 98.9 2.415 2.441 0.026 2 1 no 0.633 0 1
1 15 LEU QD 165 no 35.0 62.2 0.249 0.400 0.151 5 3 yes 1.260 2 2
1 17 ARG QB 207 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.049 0 0
1 17 ARG QD 175 no 65.0 30.1 0.200 0.666 0.466 3 1 yes 1.703 6 9
1 17 ARG QG 168 no 35.0 81.6 0.672 0.823 0.151 4 1 no 0.030 0 0
1 18 GLU QB 195 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 GLU QG 176 no 70.0 41.7 0.029 0.069 0.040 3 2 no 0.816 0 2
1 19 PHE QB 130 no 20.0 62.2 0.017 0.027 0.010 11 0 no 0.338 0 0
1 20 LEU QB 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 200 no 15.0 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 23 MET QB 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 MET QG 199 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLU QB 194 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 PRO QD 171 no 75.0 96.4 0.363 0.376 0.013 4 3 no 0.518 0 1
1 25 PRO QG 206 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 GLU QG 205 no 100.0 43.7 0.000 0.000 0.000 1 1 no 0.159 0 0
1 29 PRO QB 167 yes 100.0 99.4 0.869 0.874 0.005 4 1 no 0.137 0 0
1 29 PRO QD 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PRO QG 204 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 PRO QB 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 154 yes 95.0 97.7 0.385 0.394 0.009 6 1 no 0.296 0 0
1 31 PRO QG 190 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 33 PRO QB 189 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 33 PRO QG 174 no 35.0 100.0 0.021 0.021 0.000 3 1 no 0.000 0 0
1 34 GLU QB 161 no 90.0 62.8 0.012 0.019 0.007 5 1 no 0.489 0 0
1 34 GLU QG 188 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 35 GLU QB 187 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 35 GLU QG 186 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.165 0 0
1 36 TRP QB 76 no 95.0 98.8 0.737 0.746 0.009 21 3 no 0.280 0 0
1 37 LEU QB 49 no 100.0 99.7 3.157 3.166 0.009 28 10 no 0.140 0 0
1 37 LEU QD 104 no 100.0 98.3 0.197 0.201 0.003 16 6 no 0.093 0 0
1 38 ASP QB 158 no 55.0 28.4 0.014 0.050 0.036 6 4 no 0.416 0 0
1 39 ILE QG 66 no 60.0 5.7 0.029 0.505 0.476 24 10 yes 0.846 0 19
1 40 LEU QB 93 no 95.0 100.0 0.495 0.495 0.000 18 8 no 0.000 0 0
1 40 LEU QD 19 yes 95.0 99.3 2.088 2.102 0.014 37 21 no 0.475 0 0
1 41 GLY QA 129 no 100.0 0.0 0.000 0.015 0.015 11 0 no 0.180 0 0
1 42 ASN QB 92 no 85.0 78.6 2.061 2.624 0.563 18 7 no 0.201 0 0
1 42 ASN QD 84 yes 100.0 97.5 0.444 0.456 0.011 20 10 no 0.292 0 0
1 43 GLY QA 103 yes 100.0 100.0 0.866 0.867 0.000 16 5 no 0.067 0 0
1 44 LEU QB 17 no 70.0 38.3 0.411 1.074 0.663 38 22 yes 1.185 6 19
1 44 LEU QD 11 no 70.0 29.6 0.521 1.757 1.236 44 32 yes 1.813 10 17
1 45 LEU QB 12 no 80.0 84.7 4.051 4.782 0.731 43 26 yes 1.186 2 4
1 45 LEU QD 2 no 100.0 99.7 12.408 12.441 0.034 56 22 no 0.210 0 0
1 46 ARG QB 131 no 100.0 98.3 0.086 0.087 0.001 11 6 no 0.095 0 0
1 46 ARG QD 157 no 50.0 35.8 0.169 0.473 0.303 6 3 yes 1.045 1 9
1 46 ARG QG 127 no 70.0 63.6 0.748 1.177 0.429 12 6 no 0.178 0 0
1 46 ARG QH1 198 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 ARG QH2 159 no 70.0 99.7 0.014 0.014 0.000 5 0 no 0.024 0 0
1 47 LYS QB 111 yes 100.0 98.5 0.283 0.288 0.004 15 7 no 0.079 0 0
1 47 LYS QD 52 no 65.0 50.3 0.373 0.741 0.369 27 10 yes 1.220 3 7
1 47 LYS QE 170 no 95.0 86.7 0.513 0.592 0.079 4 2 no 0.416 0 0
1 47 LYS QG 164 no 85.0 100.0 0.053 0.053 0.000 5 3 no 0.000 0 0
1 48 LYS QE 150 no 50.0 13.7 0.213 1.553 1.340 7 3 yes 1.424 8 24
1 50 LEU QB 62 no 100.0 100.0 0.593 0.593 0.000 26 10 no 0.000 0 0
1 50 LEU QD 14 no 100.0 78.3 8.994 11.483 2.489 42 18 no 0.850 0 7
1 51 VAL QG 35 yes 100.0 40.2 0.538 1.338 0.800 31 13 no 0.265 0 0
1 52 PRO QB 83 yes 100.0 24.2 1.623 6.695 5.073 20 10 yes 0.974 0 20
1 52 PRO QD 137 no 100.0 100.0 0.009 0.009 0.000 9 4 no 0.000 0 0
1 52 PRO QG 148 no 90.0 98.7 0.595 0.603 0.008 8 6 no 0.224 0 0
1 53 GLY QA 100 no 100.0 97.3 0.681 0.700 0.019 17 9 no 0.404 0 0
1 55 PRO QB 185 no 90.0 35.3 0.000 0.001 0.001 2 1 no 0.066 0 0
1 55 PRO QD 203 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.066 0 0
1 56 GLY QA 155 no 100.0 98.9 0.269 0.272 0.003 6 2 no 0.000 0 0
1 57 SER QB 39 no 90.0 86.4 4.585 5.307 0.722 30 18 yes 1.237 2 4
1 58 SER QB 119 no 55.0 49.9 0.711 1.426 0.715 13 3 yes 1.432 11 28
1 59 ARG QB 79 yes 85.0 68.9 0.366 0.532 0.166 21 17 no 0.819 0 5
1 59 ARG QD 91 no 45.0 23.1 0.133 0.575 0.442 19 12 yes 1.376 3 4
1 59 ARG QG 56 no 65.0 98.4 0.851 0.865 0.014 27 17 no 0.819 0 2
1 60 PRO QB 193 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 PRO QD 162 no 100.0 63.2 1.287 2.037 0.751 5 2 no 0.174 0 0
1 60 PRO QG 147 no 95.0 100.0 0.244 0.244 0.000 8 5 no 0.000 0 0
1 61 VAL QG 90 no 90.0 92.7 7.994 8.625 0.631 19 9 yes 2.003 4 4
1 62 LYS QB 78 no 100.0 78.7 0.388 0.494 0.105 21 11 yes 1.245 1 2
1 62 LYS QD 106 no 50.0 47.3 0.220 0.466 0.246 16 11 no 0.428 0 0
1 62 LYS QE 172 no 100.0 93.1 0.004 0.004 0.000 3 0 no 0.237 0 0
1 62 LYS QG 65 yes 75.0 26.7 0.347 1.302 0.955 25 15 yes 1.304 3 12
1 63 GLY QA 102 no 100.0 99.9 0.994 0.995 0.001 16 5 no 0.068 0 0
1 64 GLN QB 28 no 100.0 99.9 0.889 0.890 0.000 34 18 no 0.057 0 0
1 64 GLN QE 68 no 100.0 100.0 2.359 2.359 0.000 24 12 no 0.049 0 0
1 64 GLN QG 40 no 100.0 61.6 3.137 5.091 1.954 30 19 yes 1.439 5 5
1 65 VAL QG 29 no 75.0 55.6 1.510 2.716 1.206 33 9 yes 1.512 5 28
1 66 VAL QG 1 no 100.0 99.0 10.922 11.027 0.105 71 25 no 0.547 0 1
1 68 VAL QG 10 no 100.0 99.9 3.116 3.118 0.002 44 18 no 0.069 0 0
1 69 HIS QB 58 no 100.0 99.0 1.718 1.735 0.017 26 2 no 0.176 0 0
1 70 LEU QB 26 no 100.0 73.8 2.234 3.026 0.792 34 16 yes 1.700 7 7
1 70 LEU QD 23 no 85.0 88.4 1.231 1.392 0.161 36 15 no 0.898 0 4
1 71 GLN QB 57 no 100.0 92.5 0.766 0.828 0.062 27 19 no 0.230 0 0
1 71 GLN QE 96 yes 100.0 95.7 2.254 2.355 0.101 18 10 no 0.321 0 0
1 71 GLN QG 50 no 100.0 99.7 1.643 1.647 0.004 28 14 no 0.131 0 0
1 73 SER QB 163 no 65.0 34.9 0.529 1.513 0.985 5 3 yes 1.179 2 3
1 74 LEU QB 61 no 100.0 99.0 2.694 2.721 0.027 26 9 no 0.203 0 0
1 74 LEU QD 15 no 90.0 87.2 13.241 15.190 1.949 41 17 yes 2.333 11 27
1 75 GLU QB 146 no 100.0 95.1 0.118 0.124 0.006 8 5 no 0.000 0 0
1 75 GLU QG 143 no 100.0 100.0 0.013 0.013 0.000 8 4 no 0.504 0 1
1 76 ASN QB 95 no 45.0 20.1 0.102 0.509 0.407 18 9 no 0.161 0 0
1 76 ASN QD 145 no 65.0 72.2 0.163 0.225 0.063 8 5 no 0.679 0 3
1 77 GLY QA 124 yes 100.0 100.0 1.319 1.319 0.000 12 3 no 0.019 0 0
1 79 ARG QB 149 no 100.0 100.0 0.072 0.072 0.000 7 2 no 0.000 0 0
1 79 ARG QD 139 no 100.0 99.5 3.295 3.312 0.017 9 6 no 0.178 0 0
1 79 ARG QG 89 no 100.0 94.5 2.258 2.390 0.132 19 6 no 0.140 0 0
1 79 ARG QH1 192 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 VAL QG 36 no 100.0 99.6 4.100 4.118 0.017 30 6 no 0.157 0 0
1 81 GLN QB 136 no 100.0 97.1 0.258 0.265 0.008 9 2 no 0.145 0 0
1 81 GLN QE 141 no 100.0 88.8 3.042 3.425 0.383 9 7 no 0.093 0 0
1 81 GLN QG 82 no 100.0 98.9 6.529 6.602 0.072 20 10 no 0.618 0 1
1 82 GLU QB 116 yes 100.0 99.9 0.648 0.648 0.000 14 10 no 0.081 0 0
1 82 GLU QG 112 no 90.0 38.3 0.090 0.235 0.145 15 8 no 0.904 0 7
1 83 GLU QB 71 no 60.0 20.0 0.222 1.113 0.891 23 12 no 0.537 0 5
1 83 GLU QG 156 no 90.0 92.2 1.857 2.014 0.157 6 3 no 0.999 0 6
1 84 PRO QB 99 no 100.0 100.0 2.160 2.160 0.000 17 9 no 0.064 0 0
1 84 PRO QD 121 no 95.0 98.9 0.000 0.000 0.000 13 8 no 0.040 0 0
1 84 PRO QG 202 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 85 GLU QB 123 no 5.0 93.2 0.000 0.000 0.000 12 2 no 0.017 0 0
1 85 GLU QG 152 no 85.0 71.7 0.041 0.058 0.016 6 0 no 0.488 0 0
1 86 LEU QB 41 no 100.0 99.3 1.082 1.089 0.007 29 11 no 0.114 0 0
1 86 LEU QD 77 yes 85.0 86.3 0.348 0.403 0.055 21 11 no 0.611 0 3
1 87 VAL QG 31 no 85.0 88.1 2.980 3.381 0.401 32 8 yes 1.404 2 5
1 88 PHE QB 125 no 100.0 100.0 0.920 0.920 0.000 12 4 no 0.000 0 0
1 90 LEU QB 48 no 55.0 39.8 0.164 0.413 0.249 28 10 yes 0.812 0 11
1 90 LEU QD 9 no 95.0 94.6 8.858 9.360 0.502 44 18 yes 2.181 3 5
1 91 GLY QA 101 no 100.0 99.6 0.404 0.405 0.002 16 5 no 0.083 0 0
1 92 ASP QB 118 yes 95.0 98.6 2.151 2.180 0.030 13 2 no 0.461 0 0
1 93 CYS QB 153 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 94 ASP QB 69 no 95.0 98.5 3.739 3.795 0.056 23 7 no 0.860 0 2
1 95 VAL QG 3 no 100.0 99.7 27.660 27.736 0.076 55 19 no 0.860 0 1
1 96 ILE QG 87 no 100.0 100.0 0.371 0.371 0.000 19 5 no 0.000 0 0
1 97 GLN QB 184 no 100.0 100.0 0.061 0.061 0.000 2 1 no 0.000 0 0
1 97 GLN QE 94 yes 95.0 90.7 0.695 0.765 0.071 18 9 no 0.761 0 1
1 97 GLN QG 63 no 100.0 98.7 2.511 2.545 0.034 26 12 no 0.416 0 0
1 99 LEU QB 25 no 100.0 77.0 3.984 5.171 1.187 34 16 no 0.102 0 0
1 99 LEU QD 4 no 100.0 99.8 7.619 7.636 0.017 52 31 no 0.168 0 0
1 100 ASP QB 20 no 100.0 83.1 2.424 2.916 0.492 36 12 no 0.107 0 0
1 101 LEU QB 80 yes 100.0 95.8 0.492 0.514 0.022 20 5 no 0.135 0 0
1 101 LEU QD 27 no 100.0 99.9 3.775 3.780 0.005 34 18 no 0.103 0 0
1 102 SER QB 97 no 65.0 58.9 1.742 2.955 1.213 17 7 yes 1.672 22 34
1 103 VAL QG 8 no 100.0 86.8 2.737 3.153 0.416 46 30 no 0.551 0 1
1 104 PRO QB 86 yes 95.0 91.2 0.856 0.938 0.082 20 15 no 0.701 0 4
1 104 PRO QD 24 no 100.0 99.6 3.518 3.530 0.013 35 19 yes 0.674 0 19
1 104 PRO QG 51 no 100.0 98.8 1.498 1.517 0.019 28 18 no 0.148 0 0
1 105 LEU QB 73 no 100.0 98.9 4.692 4.743 0.051 22 9 no 0.240 0 0
1 105 LEU QD 38 no 95.0 90.6 8.298 9.158 0.861 30 16 yes 1.836 2 4
1 106 MET QB 120 no 80.0 80.9 1.092 1.350 0.257 13 4 yes 1.138 2 6
1 106 MET QG 144 yes 100.0 83.6 4.288 5.131 0.843 8 5 no 0.349 0 0
1 107 ASP QB 30 no 95.0 94.2 4.409 4.682 0.273 33 19 yes 1.434 2 4
1 108 VAL QG 6 no 95.0 97.1 6.123 6.305 0.182 49 27 yes 1.161 2 3
1 109 GLY QA 110 no 95.0 24.6 0.070 0.285 0.215 15 7 no 0.404 0 0
1 110 GLU QB 81 yes 100.0 99.3 3.468 3.493 0.025 20 9 no 0.166 0 0
1 110 GLU QG 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 MET QB 37 no 100.0 100.0 1.546 1.546 0.000 30 12 no 0.026 0 0
1 113 MET QG 21 no 100.0 87.6 6.627 7.569 0.942 36 13 yes 1.576 10 10
1 114 VAL QG 7 no 100.0 99.2 12.862 12.960 0.097 47 20 no 0.330 0 0
1 117 ASP QB 13 no 100.0 81.8 6.611 8.086 1.475 42 17 yes 1.393 11 14
1 118 SER QB 60 no 95.0 90.8 4.232 4.659 0.428 26 6 yes 1.772 3 4
1 119 LYS QB 53 no 100.0 94.7 4.104 4.332 0.228 27 11 yes 1.027 1 6
1 119 LYS QD 126 no 100.0 99.6 1.034 1.038 0.004 12 6 no 0.096 0 0
1 119 LYS QE 140 no 90.0 45.6 0.431 0.944 0.513 9 7 yes 1.261 3 7
1 119 LYS QG 34 no 100.0 99.6 4.347 4.365 0.018 31 13 no 0.241 0 0
1 120 TYR QB 33 no 100.0 99.3 3.056 3.079 0.023 32 11 no 0.096 0 0
1 121 CYS QB 46 no 100.0 99.8 4.002 4.008 0.007 28 5 no 0.158 0 0
1 122 TYR QB 44 yes 100.0 77.7 0.622 0.800 0.179 29 13 no 0.452 0 0
1 123 GLY QA 142 no 100.0 100.0 0.002 0.002 0.000 8 3 no 0.202 0 0
1 124 PRO QB 107 no 100.0 100.0 0.076 0.076 0.000 16 13 no 0.000 0 0
1 124 PRO QD 72 yes 90.0 97.7 0.252 0.258 0.006 23 16 no 0.225 0 0
1 124 PRO QG 108 no 100.0 100.0 0.075 0.075 0.000 16 14 no 0.000 0 0
1 125 GLN QB 109 no 95.0 100.0 0.119 0.119 0.000 15 6 no 0.000 0 0
1 125 GLN QE 135 yes 95.0 94.9 0.489 0.515 0.026 9 2 no 0.591 0 1
1 125 GLN QG 98 no 100.0 100.0 0.791 0.791 0.000 17 8 no 0.021 0 0
1 126 GLY QA 105 no 100.0 91.1 1.863 2.045 0.183 16 7 no 0.452 0 0
1 127 SER QB 43 yes 100.0 76.0 1.135 1.493 0.358 29 12 no 0.352 0 0
1 128 ARG QB 169 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 128 ARG QD 177 no 65.0 52.8 0.365 0.692 0.327 3 3 yes 1.023 1 5
1 128 ARG QG 138 yes 85.0 75.2 0.157 0.209 0.052 9 5 no 0.987 0 1
1 129 SER QB 160 yes 85.0 62.9 1.239 1.971 0.732 5 1 yes 1.776 6 7
1 130 PRO QB 55 no 100.0 98.5 1.737 1.763 0.026 27 14 no 0.272 0 0
1 130 PRO QD 64 no 100.0 99.4 9.038 9.088 0.050 25 13 no 0.145 0 0
1 130 PRO QG 75 no 20.0 33.9 0.016 0.049 0.032 22 16 no 0.618 0 1
1 131 TYR QB 117 no 100.0 100.0 0.052 0.052 0.000 13 1 no 0.000 0 0
1 132 ILE QG 18 no 90.0 94.5 7.040 7.453 0.413 37 13 yes 1.266 2 7
1 134 PRO QB 151 no 80.0 93.5 1.334 1.426 0.092 7 4 no 0.408 0 0
1 134 PRO QD 197 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 135 HIS QB 134 yes 85.0 66.1 0.404 0.612 0.208 9 2 yes 1.305 2 3
1 138 LEU QB 32 no 100.0 90.6 1.340 1.479 0.139 32 11 no 0.427 0 0
1 138 LEU QD 45 no 100.0 97.5 0.933 0.956 0.023 29 15 no 0.202 0 0
1 139 CYS QB 59 no 70.0 11.1 0.211 1.901 1.690 26 6 yes 2.380 12 21
1 140 LEU QB 70 no 100.0 98.8 0.987 0.998 0.012 23 12 no 0.138 0 0
1 140 LEU QD 5 no 100.0 99.8 10.640 10.664 0.025 49 24 no 0.211 0 0
1 141 GLU QB 74 no 100.0 100.0 0.318 0.318 0.000 22 12 no 0.038 0 0
1 141 GLU QG 67 yes 100.0 99.1 1.895 1.911 0.016 24 11 no 0.334 0 0
1 142 VAL QG 16 no 100.0 100.0 1.332 1.332 0.000 40 18 no 0.038 0 0
1 144 LEU QB 22 no 100.0 99.9 4.011 4.014 0.003 36 14 no 0.101 0 0
1 144 LEU QD 42 no 100.0 99.8 0.407 0.408 0.001 29 12 no 0.042 0 0
1 145 LYS QB 54 no 100.0 97.0 0.409 0.421 0.013 27 12 no 0.191 0 0
1 145 LYS QD 85 no 85.0 91.6 2.507 2.739 0.231 20 11 yes 1.614 1 3
1 145 LYS QE 178 no 80.0 73.9 0.921 1.247 0.326 2 0 yes 1.434 2 7
1 145 LYS QG 47 yes 100.0 98.1 0.855 0.871 0.016 28 9 no 0.319 0 0
1 148 VAL QG 88 no 25.0 41.6 0.685 1.648 0.963 19 6 yes 2.070 10 14
1 149 ASP QB 114 yes 80.0 83.0 1.608 1.938 0.330 14 3 yes 1.042 1 4
1 150 LEU QB 166 yes 75.0 56.8 0.723 1.272 0.550 4 0 yes 1.574 5 5
1 150 LEU QD 133 no 65.0 41.7 0.395 0.947 0.552 9 0 yes 1.658 4 6
1 151 GLU QB 122 no 15.0 99.3 0.020 0.020 0.000 13 12 no 0.055 0 0
1 151 GLU QG 115 no 70.0 58.2 4.064 6.977 2.913 14 10 yes 1.607 6 8
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