NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
576599 |
2mii   |
19681 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mii
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 237
_Stereo_assign_list.Swap_count 64
_Stereo_assign_list.Swap_percentage 27.0
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 18.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 103.045
_Stereo_assign_list.Total_e_high_states 1283.820
_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 4 MET QB 216 no 70.0 31.2 0.050 0.159 0.110 2 0 no 0.815 0 4
1 4 MET QG 215 no 30.0 61.4 0.030 0.049 0.019 2 0 no 0.385 0 0
1 5 VAL QG 224 no 90.0 100.0 0.801 0.801 0.000 2 2 no 0.071 0 0
1 6 GLY QA 163 no 50.0 5.8 0.005 0.087 0.082 7 2 no 0.343 0 0
1 8 ARG QB 174 no 75.0 33.4 0.046 0.139 0.093 6 0 no 0.464 0 0
1 8 ARG QG 230 no 55.0 80.1 0.530 0.662 0.132 1 0 yes 1.271 10 10
1 12 PRO QB 237 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 13 VAL QG 229 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LYS QB 155 no 95.0 94.9 0.728 0.767 0.039 9 4 no 0.885 0 1
1 17 LYS QD 236 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 17 LYS QG 235 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 23 PRO QB 202 yes 100.0 44.1 1.183 2.682 1.498 4 3 no 0.183 0 0
1 23 PRO QD 223 yes 100.0 97.5 1.530 1.569 0.039 2 2 no 0.168 0 0
1 23 PRO QG 222 no 100.0 27.0 0.032 0.117 0.086 2 2 no 0.143 0 0
1 25 GLU QB 205 no 95.0 93.3 0.351 0.376 0.025 3 1 no 0.555 0 1
1 25 GLU QG 228 no 55.0 24.0 0.038 0.159 0.121 1 0 yes 1.100 1 2
1 34 PRO QB 169 no 100.0 41.6 0.761 1.829 1.069 7 4 no 0.281 0 0
1 34 PRO QD 204 yes 100.0 93.6 1.556 1.664 0.107 4 4 no 0.163 0 0
1 34 PRO QG 172 no 100.0 60.6 0.921 1.520 0.599 7 6 no 0.190 0 0
1 37 PRO QB 193 no 45.0 79.5 0.308 0.388 0.080 5 3 yes 1.184 4 9
1 37 PRO QD 221 no 100.0 83.6 0.071 0.084 0.014 2 2 no 0.142 0 0
1 37 PRO QG 212 no 100.0 77.2 0.092 0.119 0.027 3 3 no 0.266 0 0
1 39 ILE QG 153 no 100.0 94.8 0.132 0.140 0.007 9 1 no 0.143 0 0
1 43 PRO QB 234 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 PRO QG 211 no 60.0 39.5 0.014 0.035 0.021 3 3 no 0.266 0 0
1 44 GLY QA 173 no 90.0 85.5 0.164 0.192 0.028 6 0 no 0.429 0 0
1 45 PRO QB 196 no 50.0 68.6 0.067 0.097 0.031 5 4 no 0.575 0 5
1 45 PRO QD 233 no 95.0 3.6 0.000 0.000 0.000 1 1 no 0.093 0 0
1 45 PRO QG 220 no 60.0 28.0 0.010 0.035 0.025 2 2 no 0.266 0 0
1 46 ILE QG 131 no 85.0 76.9 0.437 0.569 0.132 14 4 no 0.815 0 4
1 48 HIS QB 157 no 65.0 40.7 0.076 0.188 0.111 8 1 no 0.527 0 2
1 49 GLU QB 188 no 100.0 98.9 0.708 0.716 0.008 5 0 no 0.303 0 0
1 49 GLU QG 214 no 80.0 87.7 1.898 2.164 0.266 2 0 yes 1.239 3 4
1 50 ASP QB 197 no 90.0 81.1 0.580 0.715 0.135 4 0 no 0.975 0 2
1 54 PRO QD 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QB 165 no 100.0 99.5 3.406 3.424 0.018 7 3 no 0.161 0 0
1 57 PRO QD 182 no 100.0 96.9 1.246 1.286 0.040 6 4 no 0.192 0 0
1 57 PRO QG 210 no 100.0 57.8 0.016 0.028 0.012 3 3 no 0.143 0 0
1 58 HIS QB 218 no 60.0 30.5 0.183 0.601 0.417 2 1 yes 1.113 6 12
1 59 ILE QG 135 no 100.0 96.0 0.758 0.789 0.031 13 2 no 0.138 0 0
1 60 ARG QB 85 no 100.0 74.4 2.132 2.868 0.736 22 10 no 0.676 0 1
1 60 ARG QD 217 yes 90.0 92.7 0.573 0.618 0.045 2 1 no 0.541 0 1
1 60 ARG QG 105 yes 100.0 96.0 2.245 2.339 0.094 19 6 no 0.320 0 0
1 61 HIS QB 97 yes 85.0 84.5 4.711 5.578 0.866 20 5 yes 1.390 3 13
1 62 TYR QB 66 no 100.0 98.5 7.069 7.179 0.111 25 6 no 0.293 0 0
1 63 ASP QB 92 no 95.0 83.2 0.485 0.583 0.098 21 11 yes 1.060 1 1
1 64 TRP QB 36 yes 100.0 97.9 3.832 3.912 0.080 32 7 no 0.189 0 0
1 65 ASN QB 203 no 90.0 88.3 0.400 0.453 0.053 4 4 no 0.599 0 2
1 65 ASN QD 71 no 100.0 95.6 2.247 2.351 0.104 24 9 no 0.599 0 2
1 66 GLY QA 142 yes 100.0 81.6 0.520 0.638 0.118 12 5 no 0.024 0 0
1 68 MET QB 130 no 100.0 99.5 1.064 1.070 0.006 14 4 no 0.116 0 0
1 68 MET QG 45 yes 100.0 93.9 2.382 2.538 0.156 30 12 no 0.145 0 0
1 69 GLN QB 171 no 100.0 100.0 0.587 0.587 0.000 7 5 no 0.000 0 0
1 69 GLN QE 93 no 100.0 80.8 0.754 0.933 0.179 21 12 no 0.934 0 3
1 69 GLN QG 91 no 100.0 95.4 3.311 3.473 0.161 21 10 no 0.346 0 0
1 70 PRO QB 159 yes 100.0 99.2 2.383 2.402 0.019 8 4 no 0.212 0 0
1 70 PRO QD 158 yes 100.0 100.0 0.772 0.772 0.000 8 4 no 0.012 0 0
1 70 PRO QG 139 yes 100.0 81.2 0.653 0.804 0.151 13 8 no 0.161 0 0
1 71 MET QB 227 no 55.0 100.0 0.018 0.018 0.000 1 0 no 0.000 0 0
1 71 MET QG 68 no 95.0 89.5 5.249 5.868 0.619 25 9 yes 1.564 1 1
1 72 VAL QG 41 no 100.0 99.7 22.759 22.817 0.058 31 10 no 0.235 0 0
1 73 SER QB 199 no 90.0 90.7 2.555 2.816 0.262 4 2 yes 1.263 2 6
1 74 LYS QB 176 no 100.0 99.8 4.158 4.165 0.008 6 1 no 0.117 0 0
1 74 LYS QD 141 no 90.0 88.7 1.537 1.732 0.195 12 4 yes 1.149 2 2
1 74 LYS QE 226 no 90.0 10.3 0.001 0.006 0.005 1 0 no 0.239 0 0
1 74 LYS QG 103 no 100.0 95.7 3.012 3.149 0.137 19 4 no 0.356 0 0
1 75 MET QB 82 no 100.0 94.6 1.197 1.266 0.069 22 7 no 0.095 0 0
1 75 MET QG 59 no 100.0 94.8 3.378 3.565 0.187 27 11 no 0.389 0 0
1 76 LEU QB 132 no 95.0 74.7 0.247 0.330 0.084 14 6 no 0.278 0 0
1 76 LEU QD 24 no 95.0 94.1 27.252 28.951 1.700 40 20 yes 2.726 7 14
1 77 GLY QA 156 no 100.0 100.0 0.003 0.003 0.000 8 1 no 0.179 0 0
1 79 ASP QB 225 no 95.0 92.2 0.745 0.808 0.063 1 0 yes 1.119 1 1
1 80 GLY QA 129 no 100.0 74.0 0.478 0.645 0.168 14 2 no 0.357 0 0
1 81 VAL QG 7 no 100.0 98.7 46.882 47.496 0.614 69 19 no 0.720 0 6
1 84 GLY QA 162 no 100.0 66.6 0.022 0.033 0.011 7 0 no 0.226 0 0
1 85 SER QB 118 no 85.0 82.7 7.372 8.912 1.540 17 7 yes 1.590 8 20
1 86 VAL QG 38 no 100.0 93.0 25.909 27.861 1.952 32 12 yes 1.336 3 3
1 87 LEU QB 53 yes 100.0 94.0 5.576 5.930 0.354 28 14 no 0.342 0 0
1 87 LEU QD 3 no 100.0 99.1 31.040 31.318 0.278 77 40 no 0.235 0 0
1 88 LEU QB 62 no 85.0 66.0 0.103 0.156 0.053 26 9 no 0.399 0 0
1 88 LEU QD 13 no 100.0 97.0 20.334 20.957 0.623 51 25 no 0.494 0 0
1 89 VAL QG 11 no 85.0 61.4 5.046 8.224 3.177 52 42 yes 2.031 6 12
1 90 ASP QB 87 no 40.0 10.2 0.022 0.211 0.189 21 7 no 0.503 0 1
1 91 SER QB 96 no 100.0 97.8 4.091 4.182 0.091 20 2 no 0.280 0 0
1 92 VAL QG 1 no 100.0 99.4 81.407 81.861 0.454 98 28 no 0.388 0 0
1 93 ASN QB 23 yes 100.0 89.2 4.152 4.654 0.502 40 20 no 0.279 0 0
1 93 ASN QD 121 yes 100.0 98.7 2.553 2.587 0.035 17 9 no 0.204 0 0
1 94 ASN QB 42 yes 100.0 93.3 2.732 2.929 0.197 31 13 no 0.286 0 0
1 94 ASN QD 50 no 100.0 96.8 1.613 1.667 0.054 29 16 no 0.257 0 0
1 95 ARG QB 168 no 100.0 96.9 2.308 2.382 0.073 7 4 no 0.265 0 0
1 95 ARG QD 209 no 100.0 100.0 0.020 0.020 0.000 3 3 no 0.204 0 0
1 95 ARG QG 58 no 100.0 81.1 3.134 3.867 0.732 27 10 no 0.260 0 0
1 97 ASN QB 114 no 75.0 0.7 0.000 0.013 0.012 18 7 no 0.136 0 0
1 97 ASN QD 102 no 90.0 72.6 0.504 0.694 0.190 20 12 no 0.792 0 3
1 98 GLY QA 123 no 100.0 68.3 0.143 0.209 0.066 16 6 no 0.233 0 0
1 99 SER QB 177 no 70.0 49.9 0.992 1.987 0.996 6 2 yes 1.114 10 18
1 100 LEU QB 25 no 100.0 66.8 5.667 8.481 2.814 39 18 no 0.339 0 0
1 100 LEU QD 2 no 100.0 97.9 54.975 56.150 1.176 79 33 no 0.356 0 0
1 101 ASN QB 30 no 100.0 91.9 2.442 2.657 0.215 35 18 no 0.602 0 3
1 101 ASN QD 67 no 100.0 79.2 0.085 0.108 0.022 25 8 no 0.343 0 0
1 104 GLU QB 70 no 100.0 92.9 7.931 8.541 0.610 25 13 no 0.980 0 3
1 104 GLU QG 101 no 85.0 81.5 2.561 3.144 0.583 20 10 no 0.931 0 13
1 107 GLU QG 161 yes 100.0 98.5 4.324 4.391 0.067 8 6 no 0.625 0 1
1 109 LEU QB 52 yes 95.0 80.6 1.393 1.728 0.336 28 11 yes 1.492 1 1
1 109 LEU QD 10 no 95.0 89.1 19.392 21.760 2.368 56 34 yes 1.941 9 16
1 110 ARG QB 192 no 100.0 90.9 5.417 5.956 0.539 5 2 no 0.115 0 0
1 110 ARG QD 98 no 55.0 33.5 0.967 2.888 1.922 20 6 yes 1.408 18 69
1 110 ARG QG 191 no 90.0 56.0 0.023 0.041 0.018 5 2 no 0.241 0 0
1 111 ASN QB 64 no 100.0 90.4 3.620 4.005 0.385 26 12 no 0.492 0 0
1 111 ASN QD 84 no 100.0 48.4 4.167 8.604 4.437 22 10 no 0.353 0 0
1 113 LEU QB 107 no 100.0 98.4 3.380 3.433 0.053 19 8 no 0.253 0 0
1 113 LEU QD 14 no 100.0 99.4 38.047 38.281 0.234 50 25 no 0.608 0 1
1 115 ASN QB 128 no 95.0 86.8 1.087 1.253 0.166 15 10 no 0.828 0 2
1 115 ASN QD 122 no 100.0 97.2 2.548 2.621 0.073 16 3 no 0.406 0 0
1 116 ASN QB 207 no 35.0 50.0 0.142 0.285 0.142 3 2 no 0.055 0 0
1 117 GLY QA 198 no 80.0 57.6 0.011 0.019 0.008 4 1 no 0.178 0 0
1 118 LYS QB 72 no 85.0 32.0 0.405 1.266 0.861 24 10 yes 1.372 6 7
1 118 LYS QD 208 yes 75.0 53.3 0.396 0.743 0.347 3 3 no 0.553 0 2
1 118 LYS QE 187 no 85.0 58.3 0.994 1.705 0.711 6 6 yes 1.133 2 4
1 118 LYS QG 125 yes 75.0 65.4 1.393 2.129 0.736 15 5 yes 1.974 5 5
1 119 PHE QB 76 no 100.0 89.0 1.002 1.126 0.124 23 9 no 0.274 0 0
1 121 LEU QB 100 yes 100.0 93.9 0.419 0.446 0.027 20 9 no 0.128 0 0
1 121 LEU QD 17 no 100.0 86.8 16.717 19.258 2.541 47 30 no 0.458 0 0
1 122 VAL QG 37 no 100.0 95.4 39.045 40.930 1.885 32 12 no 0.674 0 7
1 123 SER QB 104 no 60.0 59.8 0.762 1.275 0.512 19 5 yes 1.235 3 11
1 125 GLN QB 149 no 50.0 11.2 0.204 1.823 1.619 11 6 yes 1.592 10 24
1 125 GLN QE 185 no 95.0 90.6 0.170 0.188 0.018 6 5 no 0.171 0 0
1 126 GLN QB 219 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 126 GLN QE 90 yes 100.0 95.7 1.305 1.365 0.059 21 9 no 0.201 0 0
1 126 GLN QG 189 yes 100.0 99.6 2.259 2.268 0.009 5 1 no 0.148 0 0
1 127 LEU QB 55 no 100.0 83.3 4.238 5.085 0.847 27 9 no 0.342 0 0
1 127 LEU QD 43 no 60.0 2.4 0.119 5.024 4.905 31 16 yes 3.229 33 42
1 128 SER QB 143 no 85.0 75.4 10.254 13.606 3.353 12 6 yes 1.603 12 14
1 129 MET QB 179 yes 100.0 98.5 4.375 4.440 0.065 6 3 no 0.282 0 0
1 129 MET QG 89 no 100.0 80.8 1.906 2.359 0.453 21 9 yes 1.611 3 4
1 131 LYS QB 181 yes 100.0 95.9 0.770 0.803 0.033 6 4 no 0.178 0 0
1 131 LYS QD 146 no 65.0 63.3 0.307 0.486 0.178 12 8 no 0.898 0 6
1 131 LYS QE 28 no 70.0 26.4 0.918 3.479 2.561 36 18 yes 2.024 27 41
1 131 LYS QG 111 no 55.0 18.4 0.288 1.565 1.277 19 10 yes 1.266 1 6
1 132 GLN QB 170 no 100.0 98.4 1.603 1.629 0.027 7 5 no 0.169 0 0
1 132 GLN QE 138 no 100.0 96.4 0.604 0.627 0.023 13 8 no 0.110 0 0
1 132 GLN QG 117 no 100.0 97.1 3.387 3.489 0.103 17 7 no 0.211 0 0
1 133 GLN QB 95 yes 100.0 93.7 4.700 5.016 0.316 21 15 no 0.382 0 0
1 133 GLN QE 147 no 100.0 96.3 2.367 2.457 0.090 12 11 no 0.324 0 0
1 133 GLN QG 78 no 100.0 78.8 2.835 3.598 0.763 23 11 yes 1.206 2 7
1 134 LEU QB 74 no 100.0 38.9 0.927 2.384 1.457 24 13 no 0.317 0 0
1 134 LEU QD 49 no 100.0 99.2 26.194 26.418 0.224 29 16 no 0.324 0 0
1 135 GLY QA 136 no 100.0 92.1 4.249 4.612 0.362 13 6 no 0.214 0 0
1 136 LEU QB 39 yes 100.0 86.4 7.145 8.266 1.121 32 18 yes 1.519 1 1
1 136 LEU QD 109 no 100.0 97.5 18.494 18.974 0.480 19 9 yes 1.149 3 5
1 137 SER QB 112 no 95.0 78.1 7.583 9.704 2.121 19 12 yes 1.707 3 5
1 138 PRO QB 167 yes 100.0 91.5 0.725 0.793 0.068 7 4 no 0.209 0 0
1 138 PRO QD 134 no 100.0 67.5 1.012 1.499 0.487 14 8 no 0.193 0 0
1 138 PRO QG 186 yes 100.0 85.4 3.575 4.184 0.609 6 6 no 0.371 0 0
1 139 GLN QB 148 yes 100.0 92.1 2.151 2.336 0.185 11 5 no 0.432 0 0
1 139 GLN QG 232 no 60.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 140 ASP QB 65 yes 100.0 97.5 7.042 7.220 0.178 26 14 no 0.756 0 1
1 141 SER QB 83 no 100.0 94.7 9.410 9.932 0.523 22 10 no 0.485 0 0
1 142 LEU QB 57 yes 100.0 92.0 0.878 0.955 0.077 27 10 no 0.225 0 0
1 142 LEU QD 19 yes 80.0 79.4 6.064 7.641 1.577 43 16 yes 1.794 11 20
1 143 GLY QA 151 no 100.0 91.6 1.419 1.549 0.130 10 5 no 0.303 0 0
1 145 ARG QB 150 yes 100.0 98.8 2.259 2.285 0.026 10 4 no 0.254 0 0
1 145 ARG QD 206 yes 100.0 100.0 0.862 0.862 0.000 3 2 no 0.000 0 0
1 145 ARG QG 140 yes 100.0 89.4 1.646 1.843 0.196 12 2 no 0.193 0 0
1 146 SER QB 190 no 95.0 91.0 3.403 3.738 0.335 5 2 yes 1.426 2 4
1 147 LYS QB 80 no 100.0 97.5 1.066 1.094 0.028 23 12 no 0.211 0 0
1 147 LYS QD 184 yes 100.0 98.1 0.795 0.810 0.015 6 5 no 0.178 0 0
1 147 LYS QE 178 no 75.0 67.8 2.714 4.001 1.287 6 3 yes 1.648 10 15
1 147 LYS QG 94 yes 100.0 92.7 2.189 2.360 0.171 21 13 no 0.860 0 1
1 149 ILE QG 113 yes 100.0 96.9 2.782 2.872 0.090 18 4 no 0.336 0 0
1 150 GLY QA 106 yes 100.0 99.1 6.357 6.418 0.061 19 7 no 0.200 0 0
1 151 ILE QG 124 no 85.0 80.1 0.367 0.458 0.091 15 3 no 0.466 0 0
1 153 ARG QB 195 no 100.0 99.8 1.950 1.955 0.005 5 4 no 0.096 0 0
1 153 ARG QG 88 yes 100.0 81.6 5.904 7.239 1.335 21 9 no 0.145 0 0
1 154 ASN QB 175 yes 100.0 99.6 5.507 5.531 0.024 6 1 no 0.183 0 0
1 154 ASN QD 75 no 100.0 96.0 3.264 3.401 0.136 23 9 no 0.299 0 0
1 155 VAL QG 15 no 100.0 98.7 43.501 44.076 0.575 48 21 no 0.307 0 0
1 156 GLY QA 145 yes 100.0 79.5 0.567 0.713 0.146 12 7 no 0.303 0 0
1 158 HIS QB 56 yes 100.0 98.3 4.286 4.362 0.076 27 10 no 0.335 0 0
1 159 TYR QB 22 no 100.0 92.8 1.980 2.134 0.154 40 20 no 0.285 0 0
1 160 VAL QG 6 no 100.0 81.6 12.928 15.841 2.913 72 38 yes 2.081 4 4
1 161 LEU QB 73 yes 100.0 98.4 0.541 0.549 0.009 24 12 no 0.105 0 0
1 161 LEU QD 16 no 100.0 99.5 29.707 29.854 0.147 47 30 no 0.198 0 0
1 162 TYR QB 69 yes 100.0 39.8 0.904 2.273 1.369 25 11 no 0.202 0 0
1 163 SER QB 18 no 80.0 55.8 2.380 4.263 1.883 44 19 yes 1.138 4 22
1 164 SER QB 26 yes 100.0 72.6 3.450 4.756 1.305 39 27 no 0.704 0 5
1 166 SER QB 40 yes 75.0 70.2 3.641 5.190 1.549 32 21 yes 1.383 7 25
1 167 GLY QA 99 no 100.0 72.6 2.489 3.428 0.939 20 9 no 0.387 0 0
1 168 ASN QB 183 no 100.0 98.7 2.486 2.519 0.033 6 5 no 0.241 0 0
1 168 ASN QD 119 no 100.0 92.5 1.096 1.185 0.089 17 8 no 0.792 0 2
1 169 VAL QG 44 no 100.0 98.9 36.344 36.754 0.409 31 23 no 0.790 0 6
1 170 ASN QB 108 yes 100.0 95.0 1.132 1.191 0.059 19 9 no 0.397 0 0
1 170 ASN QD 133 no 100.0 96.7 1.103 1.140 0.037 14 7 no 0.255 0 0
1 172 PRO QB 27 no 100.0 98.8 5.575 5.641 0.065 38 18 no 0.187 0 0
1 172 PRO QD 34 yes 100.0 92.2 1.513 1.640 0.128 33 16 no 0.354 0 0
1 172 PRO QG 86 yes 100.0 97.9 3.626 3.702 0.077 22 12 no 0.206 0 0
1 174 LEU QB 31 yes 90.0 92.0 2.770 3.012 0.242 34 12 no 0.916 0 4
1 174 LEU QD 4 no 100.0 98.9 31.213 31.576 0.363 75 33 no 0.889 0 1
1 175 GLN QB 61 no 100.0 92.0 4.816 5.235 0.418 26 8 no 0.374 0 0
1 175 GLN QE 126 yes 100.0 91.6 1.733 1.893 0.160 15 8 yes 1.317 1 2
1 175 GLN QG 60 yes 100.0 88.8 2.206 2.486 0.279 27 12 yes 1.031 1 4
1 176 MET QB 33 yes 100.0 98.7 1.922 1.948 0.025 33 14 no 0.107 0 0
1 176 MET QG 20 no 65.0 53.4 1.379 2.581 1.203 43 20 yes 1.100 5 25
1 177 GLN QB 166 no 100.0 82.4 0.485 0.588 0.103 7 4 no 0.285 0 0
1 177 GLN QE 110 yes 100.0 99.5 0.723 0.726 0.004 19 10 no 0.115 0 0
1 177 GLN QG 79 yes 100.0 87.1 2.946 3.382 0.436 23 12 no 0.274 0 0
1 178 LEU QB 47 no 100.0 95.9 0.634 0.661 0.027 29 12 no 0.129 0 0
1 178 LEU QD 8 no 100.0 99.0 23.546 23.788 0.242 63 26 no 0.346 0 0
1 179 MET QB 32 yes 100.0 84.9 4.640 5.465 0.825 33 14 no 0.223 0 0
1 179 MET QG 35 yes 100.0 97.8 3.351 3.427 0.076 33 18 no 0.200 0 0
1 180 LEU QB 48 yes 100.0 83.0 1.418 1.708 0.291 29 14 no 0.575 0 4
1 180 LEU QD 12 no 100.0 94.2 18.087 19.196 1.110 51 19 no 0.300 0 0
1 181 VAL QG 9 no 100.0 98.6 26.991 27.365 0.375 62 17 no 0.234 0 0
1 182 GLN QB 127 no 100.0 98.9 6.395 6.465 0.071 15 9 no 0.215 0 0
1 182 GLN QE 152 yes 100.0 70.1 0.861 1.228 0.367 10 9 no 0.116 0 0
1 182 GLN QG 144 no 100.0 88.9 5.021 5.648 0.628 12 7 no 0.139 0 0
1 184 GLY QA 63 no 100.0 74.0 2.771 3.746 0.975 26 12 no 0.254 0 0
1 185 GLU QB 194 no 100.0 90.1 0.787 0.873 0.086 5 4 no 0.312 0 0
1 185 GLU QG 154 yes 95.0 97.1 1.321 1.360 0.040 9 4 no 0.693 0 1
1 186 ILE QG 164 no 100.0 100.0 3.356 3.356 0.000 7 3 no 0.000 0 0
1 187 ILE QG 29 yes 100.0 88.8 2.411 2.716 0.305 35 16 no 0.423 0 0
1 188 TRP QB 21 no 100.0 82.3 0.888 1.078 0.191 40 18 no 0.458 0 0
1 189 SER QB 180 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 190 GLY QA 54 no 100.0 90.8 2.688 2.962 0.274 27 8 no 0.365 0 0
1 191 LYS QB 46 no 100.0 85.6 3.456 4.038 0.583 29 12 no 0.536 0 2
1 191 LYS QD 201 no 80.0 74.0 1.231 1.665 0.434 4 3 no 0.929 0 7
1 191 LYS QE 200 no 20.0 63.7 0.164 0.257 0.093 4 3 yes 1.291 3 3
1 191 LYS QG 231 no 100.0 55.4 0.007 0.012 0.005 1 1 no 0.171 0 0
1 192 GLY QA 51 no 100.0 91.9 1.706 1.857 0.151 28 10 no 0.294 0 0
1 194 VAL QG 5 no 100.0 99.3 65.673 66.161 0.487 72 34 no 0.916 0 3
1 195 SER QB 77 no 100.0 84.2 4.195 4.983 0.788 23 11 yes 1.107 1 2
1 196 GLN QB 137 no 100.0 95.3 2.681 2.814 0.132 13 7 no 0.323 0 0
1 196 GLN QE 81 no 95.0 31.3 0.268 0.854 0.587 23 15 no 0.722 0 2
1 196 GLN QG 116 yes 95.0 96.5 1.786 1.851 0.065 18 10 no 0.722 0 1
1 197 GLN QB 120 no 100.0 98.6 1.479 1.500 0.021 17 9 no 0.205 0 0
1 197 GLN QE 115 no 95.0 96.3 1.242 1.290 0.048 18 9 no 0.189 0 0
1 197 GLN QG 160 no 95.0 95.6 9.033 9.449 0.416 8 5 no 0.619 0 1
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