NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450640 |
2rm5   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rm5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 250
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 11.6
_Stereo_assign_list.Deassign_count 64
_Stereo_assign_list.Deassign_percentage 25.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 78.407
_Stereo_assign_list.Total_e_high_states 386.241
_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 MET QB 198 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 2 MET QG 197 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 3 GLY QA 175 no 20.0 11.1 0.004 0.037 0.033 7 2 no 0.762 0 1
1 4 SER QB 215 no 70.0 85.9 0.183 0.213 0.030 4 0 no 0.859 0 5
1 5 SER QB 52 no 25.0 24.0 0.014 0.057 0.044 21 8 no 0.536 0 1
1 6 ILE QG 5 no 100.0 99.2 6.092 6.141 0.050 38 10 no 0.288 0 0
1 7 PHE QB 46 yes 100.0 99.5 3.781 3.801 0.020 22 6 no 0.173 0 0
1 8 ASP QB 96 yes 100.0 100.0 0.209 0.209 0.000 14 2 no 0.000 0 0
1 9 PHE QB 34 no 100.0 94.5 0.160 0.170 0.009 25 10 no 0.124 0 0
1 10 GLU QB 117 no 90.0 76.5 0.044 0.058 0.014 12 4 no 0.316 0 0
1 10 GLU QG 193 no 40.0 56.4 0.259 0.459 0.200 6 2 yes 1.883 2 9
1 11 VAL QG 10 no 90.0 87.7 5.431 6.195 0.763 34 10 yes 1.325 2 5
1 12 LEU QB 55 no 100.0 85.5 4.815 5.633 0.818 20 7 yes 1.685 8 8
1 12 LEU QD 8 no 95.0 97.9 4.765 4.867 0.102 37 14 no 0.761 0 4
1 13 ASP QB 144 no 95.0 94.0 0.352 0.375 0.022 10 4 no 0.374 0 0
1 15 ASP QB 106 yes 90.0 78.0 0.640 0.821 0.180 13 4 no 0.715 0 7
1 16 HIS QB 65 no 75.0 63.5 0.345 0.543 0.198 19 6 no 0.761 0 7
1 17 LYS QB 155 no 25.0 56.6 0.046 0.082 0.035 9 4 no 0.861 0 2
1 17 LYS QD 241 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 LYS QE 233 no 50.0 46.0 0.375 0.816 0.441 3 3 yes 1.357 5 8
1 17 LYS QG 110 no 85.0 95.1 1.105 1.163 0.057 13 8 no 0.418 0 0
1 18 PRO QB 94 no 70.0 13.7 0.001 0.005 0.004 15 8 no 0.260 0 0
1 18 PRO QD 69 no 45.0 100.0 0.011 0.011 0.000 19 14 no 0.000 0 0
1 18 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 13 9 no 0.000 0 0
1 19 TYR QB 71 yes 90.0 70.2 0.127 0.180 0.054 18 6 no 0.720 0 1
1 20 ASN QB 135 yes 95.0 99.5 0.311 0.313 0.002 11 5 no 0.177 0 0
1 20 ASN QD 109 no 100.0 44.4 0.007 0.015 0.009 13 8 no 0.220 0 0
1 21 LEU QB 19 no 100.0 17.3 0.802 4.630 3.827 31 10 no 0.458 0 0
1 21 LEU QD 9 no 100.0 99.9 2.642 2.644 0.002 34 9 no 0.108 0 0
1 22 VAL QG 25 no 95.0 95.5 2.050 2.146 0.096 28 11 no 0.458 0 0
1 23 GLN QB 121 no 100.0 99.6 0.989 0.993 0.004 12 8 no 0.126 0 0
1 23 GLN QE 211 no 90.0 63.7 0.002 0.003 0.001 5 4 no 0.177 0 0
1 23 GLN QG 63 no 45.0 12.7 0.019 0.145 0.127 19 5 no 0.512 0 1
1 24 HIS QB 33 no 100.0 92.3 0.058 0.063 0.005 25 6 no 0.215 0 0
1 25 LYS QB 15 no 100.0 99.3 3.242 3.267 0.024 32 12 no 0.228 0 0
1 25 LYS QD 119 no 30.0 88.4 0.019 0.022 0.003 12 5 no 0.090 0 0
1 25 LYS QE 143 no 70.0 46.7 0.611 1.308 0.697 10 4 yes 1.656 6 9
1 25 LYS QG 68 no 100.0 90.4 0.276 0.305 0.029 19 7 no 0.224 0 0
1 26 GLY QA 137 no 95.0 98.5 1.761 1.787 0.026 11 7 no 0.586 0 1
1 27 SER QB 162 no 90.0 95.7 1.138 1.189 0.051 8 1 no 0.766 0 1
1 28 PRO QB 16 no 90.0 70.3 0.634 0.902 0.268 32 13 yes 1.194 1 4
1 28 PRO QD 74 no 100.0 98.8 1.216 1.232 0.015 18 9 no 0.268 0 0
1 28 PRO QG 240 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 29 LEU QB 21 no 100.0 99.9 0.709 0.710 0.000 30 7 no 0.067 0 0
1 29 LEU QD 48 no 10.0 45.8 0.040 0.087 0.047 21 2 no 0.544 0 2
1 30 LEU QB 14 no 100.0 99.0 4.995 5.046 0.051 32 12 no 0.239 0 0
1 30 LEU QD 26 no 80.0 76.6 1.127 1.471 0.345 28 12 no 0.983 0 7
1 31 ILE QG 181 yes 100.0 100.0 0.165 0.165 0.000 6 0 no 0.000 0 0
1 32 TYR QB 98 yes 100.0 98.3 0.985 1.002 0.017 14 4 no 0.209 0 0
1 33 ASN QB 130 no 90.0 94.9 1.680 1.771 0.090 11 4 no 0.388 0 0
1 33 ASN QD 250 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 VAL QG 13 no 75.0 89.1 3.978 4.465 0.487 33 11 yes 1.100 1 12
1 36 SER QB 20 no 60.0 8.5 1.507 17.715 16.208 31 16 yes 4.387 44 58
1 37 LYS QB 249 no 65.0 94.0 0.147 0.156 0.009 1 0 no 0.276 0 0
1 38 CYS QB 169 no 85.0 87.8 2.195 2.502 0.306 8 3 no 0.628 0 1
1 40 TYR QB 161 no 85.0 99.9 0.954 0.955 0.001 8 1 no 0.000 0 0
1 42 LYS QB 188 no 55.0 25.5 0.036 0.140 0.104 6 1 no 0.880 0 3
1 42 LYS QE 227 yes 75.0 56.7 0.430 0.759 0.329 3 1 yes 1.555 3 4
1 43 GLY QA 164 no 95.0 98.7 0.159 0.161 0.002 8 2 no 0.191 0 0
1 44 GLY QA 124 no 100.0 99.3 1.263 1.272 0.009 11 1 no 0.119 0 0
1 45 TYR QB 103 no 85.0 96.0 0.816 0.849 0.034 13 1 no 0.000 0 0
1 46 GLU QB 149 no 55.0 65.8 0.334 0.507 0.174 9 1 yes 1.231 2 3
1 46 GLU QG 187 no 70.0 30.3 0.141 0.466 0.325 6 1 no 0.866 0 15
1 51 LEU QB 17 no 100.0 97.7 1.276 1.306 0.030 31 8 no 0.196 0 0
1 51 LEU QD 18 no 75.0 88.7 4.214 4.752 0.538 31 10 yes 1.151 5 12
1 52 TYR QB 61 yes 100.0 99.3 0.804 0.810 0.006 19 4 no 0.301 0 0
1 53 ASN QB 79 no 85.0 55.6 0.225 0.406 0.180 16 4 yes 1.086 3 3
1 53 ASN QD 116 no 40.0 85.0 0.022 0.026 0.004 12 4 no 0.239 0 0
1 54 LYS QB 37 no 100.0 100.0 0.613 0.613 0.000 24 9 no 0.020 0 0
1 54 LYS QD 146 no 20.0 89.5 0.065 0.072 0.008 10 5 no 0.263 0 0
1 54 LYS QE 138 no 85.0 85.8 0.043 0.050 0.007 11 9 no 0.601 0 1
1 54 LYS QG 77 yes 85.0 78.3 0.366 0.468 0.102 17 9 yes 1.058 1 2
1 55 TYR QB 40 no 100.0 96.3 3.893 4.043 0.150 23 10 no 0.101 0 0
1 56 LYS QB 73 no 75.0 49.2 0.014 0.029 0.015 18 8 no 0.506 0 1
1 56 LYS QD 168 no 35.0 97.5 0.598 0.613 0.015 8 3 no 0.518 0 1
1 56 LYS QE 178 no 75.0 27.0 2.406 8.922 6.517 7 4 yes 3.404 18 19
1 56 LYS QG 99 no 70.0 83.9 0.671 0.799 0.128 14 5 yes 1.185 11 14
1 57 SER QB 192 no 60.0 64.6 0.388 0.600 0.213 6 2 yes 1.436 1 1
1 58 GLN QB 53 no 95.0 93.1 0.263 0.283 0.020 21 12 no 0.574 0 1
1 58 GLN QE 78 no 75.0 81.7 1.083 1.325 0.242 17 11 yes 1.596 2 2
1 58 GLN QG 95 yes 95.0 78.8 0.844 1.071 0.227 15 11 yes 1.715 1 2
1 59 GLY QA 200 no 25.0 100.0 0.030 0.030 0.000 5 0 no 0.000 0 0
1 60 PHE QB 50 yes 95.0 97.9 0.349 0.356 0.007 21 6 no 0.228 0 0
1 62 VAL QG 3 no 100.0 91.9 11.491 12.502 1.011 48 12 yes 1.503 9 15
1 63 LEU QB 29 no 100.0 99.8 2.779 2.785 0.006 27 10 no 0.284 0 0
1 63 LEU QD 7 no 100.0 100.0 3.859 3.859 0.000 38 14 no 0.047 0 0
1 65 PHE QB 27 no 100.0 78.6 2.521 3.207 0.686 28 13 no 0.112 0 0
1 66 PRO QB 85 no 95.0 79.2 0.841 1.061 0.221 16 10 yes 0.804 0 12
1 66 PRO QD 11 no 100.0 99.9 1.519 1.521 0.002 34 17 no 0.086 0 0
1 66 PRO QG 35 no 100.0 94.3 2.604 2.760 0.156 25 13 yes 1.102 2 3
1 67 SER QB 75 no 65.0 17.3 0.663 3.839 3.177 18 10 yes 1.376 4 22
1 68 ASN QB 170 no 30.0 39.7 0.896 2.258 1.363 8 4 yes 1.604 4 9
1 68 ASN QD 230 no 85.0 98.5 1.711 1.737 0.026 3 2 no 0.645 0 1
1 69 GLN QB 160 no 75.0 94.9 1.071 1.128 0.057 8 1 no 0.648 0 2
1 69 GLN QE 210 yes 75.0 70.6 0.649 0.919 0.270 5 3 yes 1.040 2 4
1 69 GLN QG 229 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 70 PHE QB 148 no 70.0 82.0 0.523 0.638 0.115 9 1 no 0.735 0 3
1 71 GLY QA 220 yes 95.0 92.6 1.820 1.966 0.146 4 3 yes 1.161 1 2
1 72 GLY QA 209 no 85.0 17.7 0.057 0.323 0.266 5 3 no 0.193 0 0
1 73 GLN QB 136 no 100.0 97.9 0.791 0.808 0.017 11 7 no 0.394 0 0
1 73 GLN QE 171 no 100.0 70.5 0.191 0.270 0.080 8 6 no 0.798 0 3
1 73 GLN QG 122 no 100.0 81.4 10.417 12.801 2.383 12 10 yes 1.548 2 7
1 74 GLU QB 120 no 80.0 98.4 0.350 0.356 0.006 12 7 no 0.231 0 0
1 74 GLU QG 83 no 65.0 48.4 1.147 2.367 1.220 16 8 yes 1.645 10 20
1 75 PRO QB 128 no 100.0 95.5 1.017 1.066 0.048 11 3 no 0.579 0 2
1 75 PRO QD 58 no 100.0 85.6 0.858 1.003 0.145 20 10 no 0.579 0 2
1 75 PRO QG 157 no 100.0 100.0 0.252 0.252 0.000 9 5 no 0.029 0 0
1 76 GLY QA 214 no 25.0 16.9 0.001 0.008 0.007 4 0 no 0.330 0 0
1 77 ASN QB 191 no 40.0 100.0 0.030 0.030 0.000 6 2 no 0.000 0 0
1 77 ASN QD 219 no 100.0 100.0 0.194 0.194 0.000 4 2 no 0.019 0 0
1 78 GLU QB 205 no 75.0 38.6 0.063 0.162 0.100 5 1 yes 1.798 1 1
1 78 GLU QG 236 no 95.0 88.4 0.527 0.596 0.069 2 0 yes 1.169 1 1
1 79 GLU QG 248 no 70.0 71.2 0.177 0.249 0.072 1 0 no 0.782 0 2
1 80 GLU QB 223 no 60.0 94.1 0.262 0.279 0.016 3 0 no 0.572 0 1
1 80 GLU QG 151 no 50.0 53.6 0.677 1.262 0.585 9 3 yes 1.182 2 16
1 81 ILE QG 102 yes 85.0 82.8 0.419 0.506 0.087 13 1 no 0.854 0 3
1 82 LYS QB 247 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 LYS QD 239 no 65.0 16.0 0.408 2.547 2.139 2 1 yes 2.215 14 15
1 82 LYS QE 232 no 60.0 19.7 0.624 3.160 2.537 3 3 yes 1.424 2 3
1 82 LYS QG 186 no 55.0 69.8 0.446 0.639 0.193 6 1 yes 1.006 1 6
1 83 GLU QB 238 yes 100.0 90.2 2.288 2.537 0.249 2 1 no 0.000 0 0
1 83 GLU QG 235 no 70.0 72.8 0.353 0.485 0.132 2 0 yes 1.821 4 5
1 84 PHE QB 112 no 100.0 99.6 1.888 1.895 0.007 12 1 no 0.140 0 0
1 85 VAL QG 126 no 95.0 88.9 2.473 2.782 0.309 11 2 yes 1.857 2 4
1 86 CYS QB 93 no 65.0 51.9 0.354 0.681 0.328 15 8 no 0.885 0 7
1 88 LYS QB 207 no 40.0 2.7 0.008 0.297 0.289 5 2 no 0.169 0 0
1 88 LYS QG 174 no 75.0 69.0 1.208 1.750 0.542 7 2 yes 1.337 2 3
1 89 PHE QB 147 no 65.0 68.9 0.437 0.634 0.197 9 1 yes 1.233 6 12
1 90 LYS QB 185 no 25.0 11.9 0.016 0.131 0.115 6 1 yes 1.131 1 2
1 90 LYS QE 206 no 65.0 11.7 0.107 0.915 0.808 5 2 yes 1.782 8 14
1 90 LYS QG 204 no 10.0 100.0 0.002 0.002 0.000 5 1 no 0.000 0 0
1 92 GLU QB 105 no 85.0 83.6 0.324 0.387 0.063 13 3 no 0.972 0 1
1 92 GLU QG 190 no 50.0 44.4 0.069 0.155 0.086 6 2 no 0.738 0 6
1 93 PHE QB 54 no 100.0 98.1 1.085 1.107 0.022 20 6 no 0.207 0 0
1 94 PRO QB 100 no 100.0 100.0 1.264 1.264 0.000 14 6 no 0.000 0 0
1 94 PRO QD 23 no 100.0 99.5 5.264 5.293 0.029 29 11 no 0.252 0 0
1 94 PRO QG 167 no 100.0 97.3 0.888 0.913 0.024 8 3 no 0.226 0 0
1 95 ILE QG 88 no 100.0 96.0 3.308 3.444 0.136 15 3 no 0.358 0 0
1 96 MET QB 145 no 100.0 91.9 2.520 2.741 0.221 10 5 no 0.000 0 0
1 96 MET QG 43 yes 90.0 60.6 0.576 0.951 0.375 23 12 yes 1.687 3 4
1 98 LYS QB 177 no 45.0 62.1 0.084 0.135 0.051 7 3 no 0.318 0 0
1 98 LYS QD 226 yes 85.0 93.4 0.311 0.333 0.022 3 1 no 0.471 0 0
1 98 LYS QE 231 no 25.0 7.5 0.041 0.552 0.511 3 3 no 0.818 0 7
1 98 LYS QG 163 no 95.0 38.1 1.522 3.994 2.472 8 2 yes 1.452 28 43
1 99 ILE QG 115 no 80.0 82.7 1.139 1.377 0.238 12 4 yes 1.197 2 4
1 100 ASN QB 154 no 65.0 96.0 1.273 1.326 0.053 9 4 no 0.046 0 0
1 100 ASN QD 92 no 60.0 61.0 0.698 1.145 0.446 15 7 yes 1.514 4 8
1 101 VAL QG 4 no 70.0 48.8 0.898 1.838 0.940 43 19 yes 2.661 7 12
1 102 ASN QB 59 no 90.0 72.9 0.211 0.289 0.078 20 13 no 0.798 0 2
1 103 GLY QA 101 no 95.0 64.3 2.861 4.452 1.591 14 8 no 0.057 0 0
1 104 GLU QB 203 no 100.0 100.0 0.002 0.002 0.000 5 1 no 0.202 0 0
1 104 GLU QG 176 no 70.0 45.3 0.159 0.350 0.191 7 3 no 0.834 0 2
1 105 ASN QB 82 no 50.0 59.2 1.085 1.834 0.749 16 6 yes 2.301 11 16
1 105 ASN QD 221 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 107 HIS QB 24 no 100.0 99.2 6.152 6.199 0.047 28 4 no 0.247 0 0
1 108 PRO QB 62 no 100.0 100.0 1.700 1.701 0.000 19 5 no 0.063 0 0
1 108 PRO QD 67 no 100.0 99.2 0.282 0.284 0.002 19 7 no 0.098 0 0
1 108 PRO QG 196 no 100.0 100.0 1.189 1.189 0.000 6 3 no 0.000 0 0
1 109 LEU QB 32 no 75.0 58.5 0.062 0.105 0.044 26 10 no 0.122 0 0
1 109 LEU QD 6 no 75.0 61.6 1.487 2.415 0.928 38 13 yes 1.717 6 10
1 110 TYR QB 118 no 100.0 89.2 1.067 1.196 0.129 12 5 yes 1.528 1 1
1 111 GLU QB 189 no 100.0 100.0 0.813 0.813 0.000 6 2 no 0.000 0 0
1 111 GLU QG 213 no 30.0 100.0 0.064 0.064 0.000 4 0 no 0.017 0 0
1 112 TYR QB 60 no 100.0 94.6 0.518 0.548 0.030 19 3 no 0.283 0 0
1 113 MET QB 66 no 100.0 100.0 1.833 1.833 0.000 19 7 no 0.051 0 0
1 113 MET QG 76 no 95.0 99.2 0.112 0.113 0.001 17 6 no 0.053 0 0
1 114 LYS QB 123 no 90.0 85.2 2.093 2.456 0.363 11 1 yes 1.541 2 4
1 114 LYS QD 195 no 15.0 13.6 0.018 0.135 0.117 6 3 yes 1.353 1 1
1 114 LYS QE 87 no 90.0 55.7 0.003 0.005 0.002 15 3 no 0.150 0 0
1 114 LYS QG 184 no 90.0 77.3 0.516 0.668 0.152 6 1 yes 1.178 1 3
1 115 LYS QB 216 no 50.0 100.0 0.114 0.114 0.000 4 1 no 0.000 0 0
1 115 LYS QD 234 no 15.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 115 LYS QE 237 no 50.0 100.0 0.019 0.019 0.000 2 1 no 0.000 0 0
1 115 LYS QG 158 no 85.0 67.2 1.318 1.961 0.643 8 0 yes 1.910 3 3
1 117 LYS QB 180 no 75.0 75.9 0.046 0.060 0.015 6 0 no 0.578 0 2
1 117 LYS QD 159 no 90.0 94.6 6.347 6.712 0.365 8 1 yes 1.125 1 9
1 117 LYS QE 172 no 80.0 91.3 0.412 0.452 0.039 7 0 no 0.862 0 1
1 118 PRO QB 194 no 95.0 94.6 0.049 0.052 0.003 6 3 no 0.900 0 1
1 118 PRO QD 156 no 65.0 69.7 0.412 0.591 0.179 9 5 yes 1.363 6 12
1 118 PRO QG 208 no 100.0 100.0 0.706 0.706 0.000 5 3 no 0.000 0 0
1 119 GLY QA 228 no 5.0 59.3 0.051 0.085 0.035 3 2 no 0.325 0 0
1 120 ILE QG 202 no 45.0 59.1 0.459 0.777 0.318 5 1 no 0.901 0 5
1 121 LEU QB 153 no 30.0 100.0 0.030 0.030 0.000 9 4 no 0.000 0 0
1 121 LEU QD 81 yes 95.0 79.7 0.631 0.792 0.161 16 6 yes 1.745 1 1
1 124 LYS QB 225 no 20.0 56.5 0.067 0.119 0.052 3 1 no 0.900 0 1
1 126 ILE QG 199 no 80.0 86.4 1.066 1.234 0.168 5 0 no 0.728 0 8
1 127 LYS QB 224 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 127 LYS QD 246 no 55.0 99.8 0.254 0.254 0.001 1 0 no 0.089 0 0
1 127 LYS QE 134 yes 100.0 98.2 2.132 2.170 0.038 11 5 no 0.512 0 1
1 127 LYS QG 114 no 100.0 99.9 2.428 2.430 0.002 12 4 no 0.116 0 0
1 128 TRP QB 107 yes 100.0 90.0 4.141 4.603 0.462 13 5 no 0.964 0 3
1 129 ASN QB 129 no 80.0 10.8 0.052 0.485 0.432 11 4 yes 1.531 3 4
1 129 ASN QD 140 yes 85.0 83.9 2.922 3.483 0.561 10 3 no 0.506 0 1
1 130 PHE QB 90 no 95.0 61.1 6.573 10.759 4.185 15 6 yes 2.075 2 6
1 132 SER QB 91 no 10.0 30.2 0.041 0.134 0.093 15 7 no 0.922 0 2
1 133 PHE QB 30 no 100.0 96.1 2.030 2.113 0.083 26 3 no 0.674 0 3
1 134 LEU QB 51 no 100.0 98.2 3.202 3.261 0.059 21 7 no 0.299 0 0
1 134 LEU QD 41 no 100.0 100.0 4.350 4.350 0.000 23 11 no 0.008 0 0
1 135 ILE QG 139 no 100.0 100.0 1.224 1.224 0.000 10 1 no 0.014 0 0
1 136 ASP QB 42 no 100.0 97.9 0.886 0.905 0.019 23 12 no 0.351 0 0
1 137 ARG QB 108 no 95.0 95.4 2.261 2.371 0.110 13 6 no 0.586 0 1
1 137 ARG QD 133 no 55.0 88.0 0.671 0.762 0.091 11 5 no 0.422 0 0
1 137 ARG QG 84 no 90.0 40.1 0.099 0.247 0.148 16 9 no 0.791 0 1
1 138 ASP QB 142 yes 100.0 95.7 1.764 1.844 0.080 10 4 no 0.536 0 1
1 139 GLY QA 12 no 100.0 98.6 0.690 0.700 0.009 33 9 no 0.168 0 0
1 140 VAL QG 97 yes 100.0 100.0 2.918 2.919 0.000 14 3 no 0.040 0 0
1 141 PRO QB 80 no 80.0 55.9 0.278 0.497 0.219 16 6 no 0.923 0 6
1 141 PRO QD 31 no 100.0 80.8 0.532 0.659 0.126 26 8 no 0.051 0 0
1 141 PRO QG 57 yes 95.0 99.3 0.427 0.430 0.003 20 8 no 0.219 0 0
1 142 VAL QG 89 no 100.0 98.7 2.845 2.882 0.037 15 5 no 0.252 0 0
1 143 GLU QB 86 no 70.0 99.5 0.111 0.111 0.001 15 3 no 0.084 0 0
1 143 GLU QG 127 no 25.0 99.9 0.011 0.011 0.000 11 3 no 0.013 0 0
1 144 ARG QB 150 no 100.0 100.0 0.002 0.002 0.000 9 3 no 0.161 0 0
1 144 ARG QD 132 no 90.0 81.1 2.657 3.276 0.618 11 5 yes 1.233 3 13
1 144 ARG QG 70 yes 100.0 83.2 0.312 0.375 0.063 18 4 no 0.467 0 0
1 145 PHE QB 49 no 30.0 86.6 0.190 0.220 0.029 21 4 no 0.541 0 1
1 146 SER QB 104 no 30.0 65.0 0.846 1.302 0.456 13 2 yes 1.914 11 12
1 147 PRO QB 166 no 40.0 69.9 0.287 0.411 0.123 8 3 no 0.784 0 2
1 147 PRO QD 113 no 100.0 100.0 0.547 0.547 0.000 12 3 no 0.000 0 0
1 147 PRO QG 165 no 70.0 66.1 0.138 0.210 0.071 8 3 no 0.554 0 3
1 148 GLY QA 179 no 100.0 99.6 1.590 1.597 0.007 6 0 no 0.138 0 0
1 150 SER QB 125 no 55.0 55.4 0.080 0.145 0.065 11 2 no 0.477 0 0
1 151 VAL QG 45 no 100.0 100.0 4.011 4.011 0.000 22 3 no 0.009 0 0
1 152 LYS QB 183 no 90.0 60.8 0.503 0.827 0.324 6 1 yes 1.594 2 6
1 152 LYS QG 218 no 45.0 71.6 0.341 0.476 0.135 4 2 no 0.974 0 10
1 153 ASP QB 36 no 65.0 76.6 0.922 1.205 0.282 24 4 yes 1.139 2 7
1 154 ILE QG 22 no 65.0 36.8 0.542 1.473 0.931 29 6 yes 1.719 7 7
1 155 GLU QB 56 no 100.0 100.0 3.208 3.208 0.000 20 8 no 0.045 0 0
1 155 GLU QG 47 no 50.0 100.0 0.003 0.003 0.000 22 11 no 0.000 0 0
1 156 GLU QB 173 no 100.0 96.4 1.464 1.520 0.055 7 2 no 0.906 0 1
1 156 GLU QG 131 no 100.0 91.0 3.047 3.349 0.301 11 5 yes 1.249 3 6
1 157 LYS QB 182 no 100.0 100.0 0.804 0.805 0.000 6 1 no 0.044 0 0
1 157 LYS QD 201 yes 95.0 78.7 0.139 0.176 0.038 5 1 no 0.509 0 1
1 157 LYS QE 217 no 55.0 32.5 0.038 0.116 0.079 4 2 no 0.906 0 1
1 157 LYS QG 141 no 85.0 69.2 0.184 0.266 0.082 10 4 no 0.479 0 0
1 158 LEU QB 64 no 100.0 100.0 0.930 0.930 0.000 19 6 no 0.000 0 0
1 158 LEU QD 1 no 100.0 100.0 14.349 14.349 0.000 64 32 no 0.019 0 0
1 159 ILE QG 38 no 100.0 97.7 3.403 3.482 0.079 24 10 no 0.517 0 1
1 160 PRO QB 152 no 100.0 100.0 0.864 0.864 0.000 9 4 no 0.064 0 0
1 160 PRO QD 72 no 100.0 100.0 0.489 0.489 0.000 18 7 no 0.000 0 0
1 160 PRO QG 222 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 161 LEU QB 28 no 100.0 97.3 3.152 3.240 0.088 28 15 yes 1.122 1 1
1 161 LEU QD 39 no 95.0 96.1 6.205 6.459 0.255 24 13 yes 1.230 2 5
1 162 LEU QB 44 no 100.0 99.7 3.713 3.725 0.012 23 13 no 0.158 0 0
1 162 LEU QD 2 no 100.0 99.8 9.115 9.129 0.014 51 27 no 0.158 0 0
1 163 GLY QA 212 yes 100.0 93.4 0.186 0.199 0.013 4 0 no 0.175 0 0
1 164 SER QB 245 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 166 ARG QB 244 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.347 0 0
1 166 ARG QG 243 yes 80.0 77.0 0.146 0.189 0.044 1 0 no 0.860 0 1
1 167 LEU QD 242 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
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