NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441541 |
2kb2   |
16037 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kb2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 231
_Stereo_assign_list.Swap_count 59
_Stereo_assign_list.Swap_percentage 25.5
_Stereo_assign_list.Deassign_count 58
_Stereo_assign_list.Deassign_percentage 25.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 173.305
_Stereo_assign_list.Total_e_high_states 959.589
_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 GLU QB 171 no 95.0 85.6 0.092 0.108 0.016 8 3 no 0.583 0 2
1 2 GLU QG 212 no 20.0 48.7 0.004 0.008 0.004 2 0 no 0.205 0 0
1 3 PHE QB 155 no 65.0 10.1 0.024 0.239 0.215 10 2 yes 1.096 1 4
1 4 MET QB 173 no 70.0 50.0 0.020 0.040 0.020 8 4 no 0.379 0 0
1 4 MET QG 140 no 60.0 26.8 0.166 0.619 0.453 13 7 no 0.152 0 0
1 5 LEU QB 91 no 90.0 86.6 0.276 0.318 0.043 18 10 no 0.625 0 2
1 5 LEU QD 217 no 95.0 100.0 0.154 0.154 0.000 2 2 no 0.000 0 0
1 8 LEU QB 70 no 60.0 99.9 0.045 0.045 0.000 21 9 no 0.021 0 0
1 8 LEU QD 3 no 85.0 83.8 23.794 28.410 4.616 66 33 yes 2.126 29 47
1 9 ILE QG 36 yes 100.0 22.0 0.248 1.130 0.881 28 18 no 0.537 0 1
1 10 TYR QB 38 yes 100.0 95.8 3.111 3.247 0.135 27 12 no 0.382 0 0
1 10 TYR QD 186 no 85.0 68.1 0.003 0.004 0.001 6 3 no 0.136 0 0
1 11 ARG QB 41 yes 90.0 80.0 2.310 2.888 0.578 27 15 yes 1.179 2 3
1 11 ARG QD 199 no 85.0 80.9 0.348 0.430 0.082 4 3 no 0.175 0 0
1 11 ARG QG 67 no 80.0 52.3 0.311 0.594 0.283 21 6 no 0.682 0 4
1 12 SER QB 88 yes 95.0 56.4 0.280 0.497 0.217 18 8 no 0.292 0 0
1 13 GLN QB 24 no 95.0 70.2 1.672 2.384 0.712 35 22 yes 1.296 3 10
1 13 GLN QE 53 no 100.0 72.6 4.527 6.236 1.708 25 16 yes 1.515 7 31
1 13 GLN QG 160 yes 95.0 73.2 1.041 1.422 0.381 10 6 no 0.329 0 0
1 14 VAL QG 19 no 100.0 99.2 16.923 17.063 0.140 38 23 no 0.582 0 2
1 15 HIS QB 48 yes 85.0 55.6 1.227 2.206 0.979 26 15 yes 1.012 1 4
1 16 PRO QB 86 no 100.0 93.9 1.048 1.116 0.068 19 14 no 0.242 0 0
1 16 PRO QD 49 yes 100.0 41.7 1.072 2.574 1.502 26 18 yes 1.375 12 28
1 16 PRO QG 231 no 100.0 100.0 0.007 0.007 0.000 1 1 no 0.000 0 0
1 17 ASP QB 206 no 100.0 99.7 0.584 0.586 0.002 3 1 no 0.077 0 0
1 18 ARG QB 78 no 50.0 24.8 0.243 0.981 0.738 20 17 yes 1.296 1 19
1 18 ARG QD 87 no 45.0 0.8 0.016 1.913 1.897 19 15 yes 1.768 18 32
1 18 ARG QG 181 yes 90.0 74.2 0.203 0.273 0.071 7 5 no 0.424 0 0
1 19 PRO QB 152 no 100.0 78.2 0.030 0.038 0.008 11 8 no 0.318 0 0
1 19 PRO QD 124 no 70.0 8.5 0.161 1.879 1.719 15 13 no 0.883 0 3
1 20 PRO QB 168 no 100.0 93.9 0.140 0.149 0.009 9 5 no 0.094 0 0
1 20 PRO QD 145 yes 100.0 72.1 0.103 0.143 0.040 12 9 no 0.318 0 0
1 20 PRO QG 230 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 VAL QG 7 no 100.0 99.4 13.101 13.176 0.075 50 30 no 0.309 0 0
1 22 ASP QB 117 no 100.0 89.1 0.006 0.006 0.001 15 5 no 0.153 0 0
1 23 LEU QB 89 yes 100.0 98.0 1.820 1.856 0.036 18 9 no 0.522 0 3
1 23 LEU QD 12 no 100.0 99.8 17.039 17.070 0.031 45 27 no 0.080 0 0
1 24 ASP QB 120 no 65.0 74.7 1.146 1.535 0.389 15 7 no 0.686 0 7
1 26 LEU QB 167 no 100.0 82.0 0.062 0.076 0.014 9 5 no 0.126 0 0
1 26 LEU QD 10 no 100.0 100.0 19.332 19.332 0.000 46 20 no 0.030 0 0
1 27 VAL QG 20 no 100.0 98.2 29.552 30.106 0.554 36 22 no 0.486 0 0
1 28 HIS QB 125 no 65.0 71.1 0.013 0.019 0.005 14 1 no 0.235 0 0
1 29 ARG QB 156 yes 100.0 100.0 3.004 3.004 0.000 10 3 no 0.000 0 0
1 29 ARG QD 170 yes 100.0 100.0 0.279 0.279 0.000 8 1 no 0.015 0 0
1 32 SER QB 147 no 75.0 65.0 0.219 0.337 0.118 11 3 no 0.643 0 5
1 33 LYS QB 76 no 100.0 60.2 0.831 1.381 0.550 20 12 no 0.148 0 0
1 33 LYS QD 146 no 100.0 50.9 0.050 0.098 0.048 12 12 no 0.339 0 0
1 33 LYS QE 130 no 70.0 43.0 0.476 1.107 0.630 14 12 no 0.850 0 2
1 33 LYS QG 96 no 55.0 52.5 0.155 0.295 0.140 18 13 no 0.850 0 2
1 34 ASN QB 51 no 100.0 99.5 1.175 1.181 0.006 25 11 no 0.111 0 0
1 34 ASN QD 35 no 95.0 10.7 0.083 0.771 0.688 28 17 no 0.344 0 0
1 35 LEU QB 82 no 100.0 96.6 1.169 1.211 0.041 19 10 no 0.252 0 0
1 35 LEU QD 150 no 85.0 91.3 10.664 11.682 1.018 11 6 yes 1.171 1 9
1 36 PRO QB 177 no 100.0 73.8 0.090 0.122 0.032 7 3 no 0.197 0 0
1 36 PRO QD 29 yes 100.0 91.0 0.840 0.923 0.083 30 19 no 0.334 0 0
1 36 PRO QG 84 no 5.0 5.7 0.039 0.687 0.648 19 11 no 0.092 0 0
1 37 LEU QB 59 yes 85.0 10.4 0.122 1.173 1.051 23 10 no 0.217 0 0
1 37 LEU QD 33 no 95.0 90.4 6.857 7.589 0.732 28 14 yes 1.318 4 12
1 38 GLY QA 163 no 100.0 99.8 0.020 0.020 0.000 9 4 no 0.153 0 0
1 39 ILE QG 99 yes 100.0 98.6 0.400 0.406 0.006 17 7 no 0.050 0 0
1 41 GLY QA 68 yes 100.0 100.0 2.641 2.641 0.000 21 7 no 0.000 0 0
1 42 ILE QG 42 no 55.0 0.2 0.001 0.432 0.431 27 16 no 0.657 0 6
1 43 LEU QB 47 no 100.0 99.4 0.811 0.816 0.005 26 15 no 0.187 0 0
1 43 LEU QD 1 no 100.0 72.6 28.116 38.748 10.632 67 40 no 0.337 0 0
1 44 LEU QB 16 no 100.0 22.3 2.305 10.357 8.052 39 27 no 0.522 0 3
1 44 LEU QD 8 no 100.0 56.8 16.648 29.309 12.661 48 32 yes 2.319 20 21
1 45 PHE QB 32 yes 100.0 90.6 5.578 6.157 0.579 28 11 no 0.294 0 0
1 46 ASN QB 77 no 100.0 63.2 0.781 1.236 0.455 20 15 no 0.654 0 2
1 46 ASN QD 30 no 100.0 98.0 0.426 0.435 0.009 29 20 no 0.150 0 0
1 47 GLY QA 107 yes 100.0 94.2 0.663 0.704 0.041 16 6 no 0.242 0 0
1 48 LEU QB 135 no 100.0 96.5 0.097 0.100 0.003 13 5 no 0.066 0 0
1 48 LEU QD 54 no 95.0 50.5 5.811 11.519 5.708 25 17 yes 2.612 22 27
1 49 GLN QB 50 no 100.0 96.9 0.800 0.826 0.026 26 20 no 0.242 0 0
1 49 GLN QE 116 no 90.0 10.0 0.010 0.104 0.094 16 13 yes 1.256 1 1
1 49 GLN QG 31 no 95.0 40.4 0.872 2.157 1.285 29 22 yes 1.335 1 21
1 50 PHE QB 71 yes 100.0 34.4 0.546 1.586 1.040 21 11 no 0.292 0 0
1 50 PHE QD 129 yes 100.0 100.0 25.712 25.717 0.004 14 10 no 0.154 0 0
1 51 PHE QB 14 yes 100.0 41.0 0.829 2.022 1.193 42 31 yes 0.765 0 29
1 51 PHE QD 198 yes 95.0 96.4 17.583 18.240 0.657 4 3 yes 3.565 1 1
1 51 PHE QE 61 yes 95.0 78.6 31.192 39.667 8.475 23 15 yes 2.630 6 7
1 52 GLN QB 81 yes 100.0 97.1 2.013 2.074 0.061 19 9 no 0.372 0 0
1 52 GLN QE 23 yes 75.0 14.8 0.211 1.421 1.210 36 27 no 0.740 0 2
1 52 GLN QG 17 no 30.0 32.9 0.135 0.409 0.275 39 29 no 0.513 0 1
1 53 VAL QG 57 no 100.0 88.5 19.792 22.371 2.579 24 14 yes 1.715 1 4
1 54 LEU QB 37 no 50.0 22.8 0.171 0.747 0.577 28 20 no 0.782 0 4
1 54 LEU QD 5 no 100.0 88.7 20.011 22.549 2.538 54 40 yes 1.028 1 6
1 55 GLU QB 93 no 50.0 58.2 0.089 0.153 0.064 18 11 no 0.741 0 3
1 55 GLU QG 27 yes 90.0 76.9 0.674 0.877 0.203 30 13 no 0.743 0 5
1 56 GLY QA 103 no 100.0 92.8 0.644 0.694 0.050 16 4 no 0.184 0 0
1 58 GLU QB 100 yes 95.0 96.0 1.053 1.097 0.043 17 9 no 0.925 0 1
1 58 GLU QG 151 yes 95.0 91.9 0.628 0.683 0.055 11 7 no 0.736 0 1
1 59 GLU QB 144 no 100.0 81.5 0.706 0.866 0.160 12 7 no 0.925 0 2
1 59 GLU QG 226 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.286 0 0
1 61 LEU QB 34 no 100.0 97.3 2.354 2.418 0.064 28 17 no 0.301 0 0
1 61 LEU QD 25 no 95.0 92.4 9.484 10.269 0.785 32 15 yes 1.541 3 6
1 62 GLU QB 159 yes 100.0 94.4 1.056 1.119 0.063 10 6 no 0.925 0 1
1 62 GLU QG 154 no 75.0 37.2 0.031 0.083 0.052 11 9 no 0.441 0 0
1 64 LEU QB 106 yes 100.0 98.9 1.912 1.932 0.021 16 6 no 0.154 0 0
1 64 LEU QD 13 no 90.0 67.5 6.515 9.659 3.144 45 29 yes 1.549 12 19
1 65 PHE QB 176 no 100.0 97.9 1.881 1.922 0.041 7 3 no 0.136 0 0
1 65 PHE QD 211 no 100.0 99.1 0.048 0.049 0.000 2 0 no 0.319 0 0
1 66 SER QB 225 no 40.0 100.0 0.307 0.307 0.000 1 0 no 0.000 0 0
1 67 GLU QB 127 no 100.0 72.2 0.126 0.175 0.049 14 6 no 0.194 0 0
1 67 GLU QG 98 yes 100.0 94.7 1.718 1.814 0.096 17 7 no 0.081 0 0
1 68 ILE QG 105 yes 95.0 90.8 1.225 1.350 0.124 16 5 no 0.989 0 1
1 69 GLN QB 195 yes 100.0 100.0 0.521 0.521 0.000 4 1 no 0.000 0 0
1 69 GLN QE 64 no 65.0 25.9 0.022 0.085 0.063 22 7 no 0.475 0 0
1 69 GLN QG 179 no 100.0 92.4 0.074 0.080 0.006 7 4 no 0.475 0 0
1 70 SER QB 202 no 55.0 56.5 0.399 0.706 0.307 3 0 yes 0.836 0 22
1 71 ASP QB 118 no 95.0 97.3 0.715 0.735 0.020 15 6 no 0.127 0 0
1 72 PRO QB 197 no 40.0 4.0 0.000 0.001 0.001 4 2 no 0.054 0 0
1 72 PRO QD 178 no 90.0 76.6 0.001 0.002 0.000 7 4 no 0.030 0 0
1 73 ARG QB 138 no 90.0 51.1 0.062 0.121 0.059 13 6 no 0.438 0 0
1 73 ARG QD 101 no 85.0 89.8 0.071 0.079 0.008 17 13 no 0.438 0 0
1 74 HIS QB 74 no 100.0 48.4 2.555 5.280 2.724 20 5 yes 1.412 6 33
1 75 ARG QB 126 no 100.0 99.3 0.716 0.720 0.005 14 5 no 0.126 0 0
1 75 ARG QD 174 no 70.0 83.5 2.167 2.596 0.429 8 5 yes 0.982 0 39
1 75 ARG QG 46 no 70.0 45.4 0.105 0.231 0.126 26 15 no 0.448 0 0
1 76 ASP QB 40 no 80.0 41.0 0.798 1.946 1.148 27 14 yes 1.370 2 12
1 77 VAL QG 2 no 100.0 96.5 42.118 43.628 1.511 66 28 no 0.755 0 3
1 78 VAL QG 224 no 50.0 35.4 0.297 0.839 0.542 1 0 yes 1.468 10 10
1 79 GLU QB 139 no 95.0 37.2 0.078 0.209 0.131 13 7 no 0.194 0 0
1 79 GLU QG 39 yes 95.0 57.5 0.732 1.272 0.540 27 13 yes 1.380 1 2
1 80 LEU QB 55 no 75.0 4.3 0.361 8.380 8.019 24 11 yes 2.565 4 24
1 80 LEU QD 18 no 85.0 60.8 18.526 30.460 11.935 38 19 yes 5.199 19 23
1 81 MET QB 28 no 45.0 79.7 0.536 0.673 0.137 30 16 no 0.242 0 0
1 81 MET QG 60 yes 100.0 97.9 2.857 2.918 0.062 23 14 no 0.925 0 1
1 82 ARG QB 83 no 45.0 18.7 0.259 1.383 1.124 19 11 yes 0.882 0 13
1 82 ARG QD 92 no 55.0 19.8 0.291 1.469 1.178 18 11 no 0.645 0 8
1 82 ARG QG 95 yes 80.0 65.1 0.241 0.370 0.129 18 13 no 0.653 0 3
1 83 ASP QB 43 yes 100.0 76.7 2.354 3.068 0.714 26 10 no 0.124 0 0
1 84 TYR QB 104 no 100.0 99.7 0.240 0.240 0.001 16 5 no 0.033 0 0
1 84 TYR QD 185 no 100.0 100.0 18.321 18.324 0.003 6 2 no 0.152 0 0
1 84 TYR QE 194 no 100.0 99.4 12.822 12.905 0.083 4 1 no 0.925 0 1
1 85 SER QB 131 no 95.0 88.4 0.669 0.757 0.088 13 3 no 0.796 0 3
1 87 TYR QB 148 no 95.0 77.4 0.001 0.002 0.000 11 4 no 0.058 0 0
1 87 TYR QD 223 no 100.0 100.0 9.900 9.900 0.000 1 0 no 0.000 0 0
1 87 TYR QE 222 no 100.0 100.0 5.055 5.055 0.000 1 0 no 0.000 0 0
1 88 ARG QB 132 no 95.0 89.3 0.323 0.362 0.039 13 4 no 0.510 0 1
1 88 ARG QD 141 no 85.0 49.3 0.049 0.099 0.050 13 10 no 0.586 0 2
1 88 ARG QG 75 no 95.0 87.5 0.992 1.134 0.142 20 11 yes 1.305 2 2
1 89 ARG QB 65 no 60.0 12.1 0.031 0.260 0.229 22 9 no 0.632 0 1
1 89 ARG QD 119 yes 75.0 50.2 0.583 1.163 0.580 15 7 yes 1.599 5 5
1 89 ARG QG 191 no 45.0 4.0 0.007 0.165 0.159 5 3 no 0.743 0 5
1 90 PHE QB 73 no 55.0 21.3 0.031 0.146 0.115 20 4 no 0.535 0 4
1 90 PHE QD 196 no 45.0 15.0 0.025 0.164 0.140 4 2 no 0.632 0 5
1 91 HIS QB 201 no 30.0 26.9 0.021 0.079 0.058 3 0 no 0.564 0 4
1 92 GLY QA 184 no 15.0 58.3 0.008 0.014 0.006 6 2 no 0.031 0 0
1 94 GLY QA 26 yes 100.0 36.1 0.486 1.344 0.858 31 16 yes 2.211 5 9
1 95 MET QB 166 no 100.0 99.3 0.067 0.068 0.000 9 5 no 0.856 0 1
1 95 MET QG 128 yes 95.0 99.5 1.962 1.972 0.009 14 9 no 0.217 0 0
1 96 ARG QB 188 yes 95.0 86.5 0.412 0.476 0.064 6 4 no 0.657 0 1
1 96 ARG QD 112 yes 80.0 60.1 0.159 0.265 0.106 16 8 no 0.365 0 0
1 97 ILE QG 21 no 100.0 70.6 0.822 1.165 0.343 36 24 no 0.198 0 0
1 98 LEU QB 45 yes 100.0 99.4 0.532 0.535 0.003 26 14 no 0.061 0 0
1 98 LEU QD 9 no 100.0 92.3 17.514 18.965 1.451 47 25 no 0.889 0 3
1 99 ASP QB 80 yes 90.0 88.4 1.226 1.387 0.160 19 9 no 0.941 0 4
1 100 LEU QB 115 yes 100.0 71.3 0.333 0.467 0.134 16 10 no 0.522 0 3
1 100 LEU QD 4 no 100.0 93.1 27.158 29.170 2.012 61 40 yes 1.081 2 37
1 101 ARG QG 109 no 55.0 65.5 0.004 0.006 0.002 16 7 no 0.522 0 3
1 102 LEU QB 134 no 100.0 99.4 1.080 1.087 0.006 13 5 no 0.133 0 0
1 102 LEU QD 58 no 100.0 93.5 11.467 12.259 0.791 24 16 no 0.941 0 2
1 103 PHE QB 66 no 100.0 96.0 3.556 3.704 0.148 22 13 no 0.254 0 0
1 103 PHE QD 210 yes 90.0 88.5 7.228 8.168 0.941 2 0 yes 2.773 4 4
1 103 PHE QE 215 yes 90.0 84.7 8.428 9.945 1.517 2 1 yes 3.369 2 2
1 104 GLU QB 162 no 70.0 88.9 0.517 0.582 0.065 9 2 no 0.302 0 0
1 104 GLU QG 183 no 95.0 27.3 0.036 0.131 0.095 6 2 no 0.128 0 0
1 106 ASP QB 209 yes 75.0 49.8 0.450 0.904 0.454 2 0 yes 1.067 2 10
1 107 GLY QA 133 no 100.0 82.7 0.855 1.034 0.179 13 5 no 0.065 0 0
1 109 LEU QB 137 no 65.0 7.5 0.010 0.136 0.126 13 6 no 0.490 0 0
1 109 LEU QD 22 no 85.0 60.5 1.913 3.162 1.249 36 25 yes 1.359 4 6
1 110 GLU QB 190 yes 80.0 65.7 0.639 0.973 0.334 5 3 no 0.992 0 8
1 110 GLU QG 175 no 65.0 59.0 0.274 0.465 0.191 8 7 yes 1.021 2 13
1 111 GLU QB 62 no 100.0 96.4 1.289 1.337 0.048 23 16 no 0.128 0 0
1 111 GLU QG 52 yes 85.0 91.4 2.814 3.080 0.265 25 15 yes 1.575 3 9
1 112 ILE QG 79 yes 100.0 99.6 2.779 2.789 0.010 19 7 no 0.123 0 0
1 113 LEU QB 111 no 100.0 83.4 0.513 0.615 0.102 16 8 no 0.163 0 0
1 113 LEU QD 15 no 100.0 98.0 26.340 26.888 0.547 39 19 yes 0.945 0 13
1 114 ARG QB 121 yes 75.0 54.0 0.418 0.773 0.356 15 9 no 0.774 0 10
1 114 ARG QD 207 no 50.0 58.8 0.094 0.161 0.066 3 2 no 0.473 0 0
1 114 ARG QG 114 no 45.0 11.5 0.027 0.239 0.211 16 10 no 0.473 0 0
1 115 PHE QB 192 yes 100.0 91.3 0.248 0.272 0.024 4 0 no 0.209 0 0
1 115 PHE QD 221 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 PHE QB 90 no 70.0 63.2 0.881 1.394 0.513 18 10 yes 1.126 3 34
1 118 PHE QD 165 no 95.0 92.9 10.484 11.286 0.802 9 5 yes 3.378 1 3
1 118 PHE QE 229 no 95.0 99.0 1.251 1.263 0.012 1 1 no 0.293 0 0
1 119 GLY QA 208 no 90.0 90.7 0.057 0.063 0.006 2 0 no 0.285 0 0
1 120 VAL QG 108 no 100.0 95.0 7.988 8.405 0.417 16 7 no 0.661 0 1
1 122 GLU QB 153 no 60.0 46.6 0.359 0.770 0.411 11 9 yes 0.743 0 16
1 122 GLU QG 193 no 70.0 35.8 0.318 0.888 0.570 4 1 yes 1.273 6 12
1 123 PRO QB 220 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 123 PRO QD 149 no 95.0 64.9 1.085 1.672 0.587 11 6 yes 1.284 5 12
1 123 PRO QG 182 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 124 VAL QG 157 no 90.0 82.8 16.264 19.634 3.370 10 4 yes 3.036 6 10
1 125 ASN QB 158 yes 90.0 59.1 1.785 3.020 1.235 10 6 no 0.588 0 2
1 125 ASN QD 143 no 100.0 84.9 0.347 0.409 0.062 12 7 no 0.276 0 0
1 126 ASP QB 113 no 100.0 80.5 0.063 0.078 0.015 16 9 no 0.091 0 0
1 127 ARG QB 219 no 70.0 12.9 0.028 0.220 0.192 1 0 yes 1.104 1 6
1 128 MET QB 123 no 100.0 99.4 0.397 0.400 0.003 15 10 no 0.095 0 0
1 128 MET QG 94 yes 90.0 84.5 0.752 0.890 0.138 18 12 no 0.488 0 0
1 129 PHE QB 97 no 100.0 91.4 0.500 0.546 0.047 17 5 no 0.047 0 0
1 129 PHE QD 214 no 100.0 100.0 4.430 4.430 0.000 2 1 no 0.000 0 0
1 130 ARG QB 122 yes 100.0 99.5 1.316 1.323 0.006 15 10 no 0.045 0 0
1 130 ARG QD 142 no 85.0 56.1 0.060 0.107 0.047 12 7 no 0.337 0 0
1 130 ARG QG 85 yes 100.0 88.9 2.075 2.334 0.259 19 13 no 0.268 0 0
1 131 LEU QB 56 no 95.0 54.2 1.949 3.597 1.648 24 12 no 0.993 0 8
1 131 LEU QD 6 no 85.0 17.5 1.879 10.753 8.874 52 25 yes 2.789 7 39
1 132 LEU QB 69 no 100.0 53.6 1.027 1.916 0.889 21 9 yes 0.938 0 19
1 132 LEU QD 11 no 100.0 78.7 50.614 64.338 13.724 46 29 yes 2.773 2 3
1 133 SER QB 189 no 95.0 79.3 0.059 0.074 0.015 5 3 no 0.323 0 0
1 135 PHE QB 44 no 100.0 14.2 0.104 0.729 0.625 26 12 yes 0.722 0 20
1 135 PHE QD 228 yes 100.0 100.0 6.146 6.146 0.000 1 1 no 0.000 0 0
1 135 PHE QE 110 yes 100.0 99.9 24.374 24.386 0.012 16 8 no 0.152 0 0
1 136 ILE QG 72 no 100.0 56.1 0.922 1.643 0.721 21 13 no 0.180 0 0
1 138 ASP QB 205 no 60.0 70.0 0.606 0.865 0.259 3 1 yes 1.252 7 23
1 139 GLY QA 218 no 50.0 17.9 0.013 0.073 0.060 1 0 no 0.478 0 0
1 141 ARG QD 164 no 65.0 24.5 0.115 0.468 0.353 9 5 no 0.917 0 5
1 141 ARG QG 213 no 55.0 16.1 0.075 0.466 0.391 2 1 no 0.045 0 0
1 142 TYR QB 161 no 80.0 73.9 0.987 1.336 0.349 9 1 yes 1.159 4 8
1 142 TYR QD 204 no 90.0 90.9 9.500 10.448 0.948 3 1 yes 2.672 4 4
1 143 CYS QB 169 no 70.0 14.7 0.003 0.022 0.019 8 0 no 0.296 0 0
1 144 LEU QD 136 no 90.0 88.4 6.688 7.568 0.879 13 6 yes 1.919 3 5
1 145 PRO QB 172 no 40.0 19.1 0.015 0.080 0.065 8 4 no 0.274 0 0
1 145 PRO QD 63 no 45.0 2.1 0.019 0.869 0.850 23 20 yes 1.440 7 20
1 145 PRO QG 216 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 146 GLU QB 187 no 40.0 56.3 0.067 0.119 0.052 6 4 no 0.544 0 3
1 147 PRO QB 180 no 70.0 13.5 0.033 0.241 0.208 7 5 no 0.517 0 4
1 147 PRO QD 102 no 60.0 14.0 0.027 0.194 0.167 17 15 no 0.517 0 4
1 147 PRO QG 200 no 15.0 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 148 LEU QB 203 no 75.0 92.6 0.066 0.071 0.005 3 1 no 0.321 0 0
1 148 LEU QD 227 no 70.0 89.9 0.024 0.026 0.003 1 1 no 0.061 0 0
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