NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613852 |
5urn   |
30243 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5urn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 228
_Stereo_assign_list.Swap_count 66
_Stereo_assign_list.Swap_percentage 28.9
_Stereo_assign_list.Deassign_count 134
_Stereo_assign_list.Deassign_percentage 58.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 794.498
_Stereo_assign_list.Total_e_high_states 1377.096
_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 3 HIS QB 80 yes 100.0 94.3 0.959 1.017 0.058 14 1 no 0.339 0 0
1 4 SER QB 142 no 60.0 90.3 0.942 1.044 0.102 9 0 no 0.448 0 0
1 5 GLY QA 146 yes 85.0 69.9 0.116 0.166 0.050 9 3 no 0.441 0 0
1 8 ILE QG 22 yes 100.0 58.4 2.321 3.976 1.655 22 6 no 0.364 0 0
1 9 PHE QB 68 no 95.0 45.6 0.076 0.167 0.091 16 1 no 0.547 0 2
1 10 GLU QB 110 no 100.0 83.5 0.047 0.056 0.009 12 4 no 0.386 0 0
1 10 GLU QG 61 yes 95.0 80.3 1.045 1.300 0.256 17 5 yes 2.007 1 2
1 11 LYS QB 73 no 70.0 7.9 0.069 0.884 0.815 16 8 yes 1.231 10 19
1 11 LYS QD 156 no 55.0 61.4 0.400 0.652 0.252 9 8 no 0.697 0 8
1 11 LYS QE 186 no 45.0 24.9 0.334 1.344 1.010 6 5 yes 1.156 2 4
1 11 LYS QG 154 no 100.0 72.5 0.592 0.816 0.225 9 5 yes 1.006 1 4
1 12 VAL QG 8 yes 100.0 97.3 27.072 27.814 0.742 29 11 yes 0.954 0 22
1 13 SER QB 132 no 45.0 2.1 0.133 6.425 6.292 10 2 yes 3.318 20 20
1 14 GLY QA 59 yes 100.0 91.1 4.030 4.424 0.393 17 2 yes 0.903 0 11
1 15 ILE QG 75 no 100.0 91.6 3.443 3.760 0.317 15 1 yes 0.856 0 10
1 16 ILE QG 29 no 55.0 10.6 0.225 2.118 1.893 21 7 yes 1.424 9 14
1 18 ILE QG 76 no 100.0 73.1 2.199 3.008 0.810 15 4 yes 0.641 0 13
1 19 ASN QB 34 no 100.0 55.0 1.409 2.563 1.154 21 12 yes 1.045 3 11
1 19 ASN QD 187 no 55.0 26.9 0.126 0.470 0.343 6 6 no 0.244 0 0
1 20 GLU QB 69 yes 100.0 63.7 0.276 0.433 0.157 16 4 no 0.479 0 0
1 20 GLU QG 51 no 100.0 21.9 1.270 5.800 4.530 18 4 yes 2.790 29 33
1 21 ASP QB 159 no 100.0 62.3 0.294 0.472 0.178 8 2 no 0.398 0 0
1 22 VAL QG 9 no 100.0 94.6 28.199 29.807 1.608 28 12 yes 0.910 0 23
1 23 SER QB 176 yes 100.0 92.2 1.680 1.822 0.141 6 1 no 0.203 0 0
1 24 PRO QB 42 no 100.0 99.8 1.729 1.733 0.004 20 12 no 0.162 0 0
1 24 PRO QD 185 no 100.0 98.4 2.298 2.337 0.038 6 5 no 0.110 0 0
1 24 PRO QG 88 no 95.0 63.9 0.142 0.222 0.080 14 12 no 0.593 0 1
1 26 GLU QB 17 yes 100.0 70.1 2.337 3.333 0.996 25 11 yes 1.171 10 12
1 26 GLU QG 32 yes 100.0 73.8 1.290 1.747 0.457 21 11 no 0.966 0 11
1 27 LEU QB 38 yes 100.0 82.3 1.405 1.708 0.303 20 9 no 0.226 0 0
1 27 LEU QD 3 yes 100.0 58.2 27.728 47.619 19.891 39 13 yes 4.408 51 122
1 29 TRP QB 36 no 100.0 90.4 3.554 3.930 0.377 20 6 no 0.108 0 0
1 30 ARG QB 72 yes 100.0 97.0 1.143 1.178 0.035 16 8 no 0.406 0 0
1 30 ARG QD 57 no 65.0 33.4 0.663 1.987 1.324 18 13 yes 1.419 4 36
1 30 ARG QG 31 yes 100.0 59.6 2.000 3.354 1.354 21 11 yes 1.368 4 8
1 31 SER QB 12 no 100.0 22.3 1.870 8.394 6.523 27 12 yes 1.294 12 36
1 33 ASP QB 190 yes 100.0 100.0 0.292 0.293 0.000 5 0 no 0.017 0 0
1 34 GLY QA 74 yes 100.0 72.2 5.002 6.924 1.922 16 11 no 0.861 0 12
1 35 ASP QB 174 no 100.0 51.8 0.028 0.053 0.026 6 0 no 0.202 0 0
1 36 LYS QB 7 no 100.0 26.1 1.231 4.724 3.493 30 16 yes 1.205 9 35
1 36 LYS QD 102 no 95.0 91.0 1.868 2.053 0.184 13 9 no 0.728 0 2
1 36 LYS QE 89 no 65.0 22.9 0.189 0.825 0.636 14 13 no 0.563 0 1
1 36 LYS QG 26 yes 100.0 44.6 1.387 3.112 1.725 22 12 yes 1.428 1 54
1 37 VAL QG 62 no 80.0 86.0 13.262 15.420 2.158 17 7 yes 1.862 16 20
1 38 HIS QB 58 yes 100.0 89.2 0.360 0.404 0.044 17 2 no 0.212 0 0
1 40 VAL QG 1 no 100.0 76.9 64.399 83.717 19.317 48 20 yes 3.685 28 57
1 41 VAL QG 21 no 100.0 98.1 24.872 25.345 0.474 24 9 yes 1.175 1 5
1 42 LEU QB 44 yes 100.0 94.1 3.860 4.102 0.243 19 4 no 0.570 0 6
1 42 LEU QD 4 no 80.0 75.1 7.946 10.574 2.628 31 11 yes 2.077 20 38
1 43 SER QB 48 no 75.0 60.3 0.168 0.278 0.110 19 10 no 0.593 0 1
1 45 ILE QG 81 no 20.0 49.7 0.323 0.649 0.327 14 3 no 0.320 0 0
1 46 ASP QB 45 no 100.0 39.9 8.323 20.842 12.520 19 7 yes 2.280 23 53
1 47 LYS QB 53 no 70.0 20.9 2.054 9.817 7.762 18 7 yes 2.611 27 41
1 47 LYS QD 196 no 50.0 17.3 0.018 0.101 0.084 5 2 no 0.000 0 0
1 47 LYS QE 136 yes 90.0 25.5 2.871 11.257 8.386 10 6 yes 2.314 48 70
1 47 LYS QG 95 no 65.0 0.6 0.004 0.675 0.670 13 6 yes 1.166 1 3
1 48 LEU QB 63 no 95.0 57.8 1.858 3.213 1.355 17 8 yes 1.770 1 9
1 48 LEU QD 5 no 80.0 47.0 18.057 38.396 20.340 31 12 yes 4.171 103 147
1 49 GLN QB 94 no 80.0 68.3 2.672 3.912 1.240 13 6 yes 1.930 8 25
1 49 GLN QE 205 no 5.0 100.0 0.002 0.002 0.000 5 4 no 0.000 0 0
1 49 GLN QG 50 yes 90.0 28.8 2.092 7.267 5.175 19 12 yes 3.706 12 24
1 52 PRO QB 100 no 100.0 99.9 2.274 2.275 0.001 13 8 no 0.000 0 0
1 52 PRO QD 41 no 65.0 37.3 0.707 1.894 1.187 20 12 yes 1.741 15 40
1 52 PRO QG 87 yes 95.0 81.2 4.203 5.175 0.972 14 10 yes 1.375 1 3
1 54 SER QB 169 yes 100.0 82.5 0.318 0.385 0.067 7 0 no 0.385 0 0
1 55 SER QB 30 no 100.0 56.3 5.183 9.199 4.016 21 8 yes 1.687 10 24
1 56 GLU QB 64 no 65.0 4.5 0.659 14.583 13.924 17 9 yes 5.119 40 57
1 56 GLU QG 134 no 80.0 13.3 0.070 0.527 0.457 10 4 yes 1.037 3 3
1 57 LYS QB 11 no 40.0 1.8 0.152 8.256 8.104 27 12 yes 3.649 45 76
1 57 LYS QD 153 no 45.0 2.8 0.440 15.619 15.179 9 5 yes 3.555 48 58
1 57 LYS QE 172 no 65.0 18.0 0.897 4.975 4.078 7 5 yes 4.182 18 33
1 57 LYS QG 40 yes 90.0 15.6 1.450 9.289 7.838 20 12 yes 3.779 32 66
1 58 MET QB 77 no 70.0 17.4 0.213 1.221 1.009 15 7 yes 0.768 0 22
1 58 MET QG 213 no 75.0 6.3 0.036 0.577 0.540 4 2 yes 1.049 3 15
1 59 MET QB 25 no 65.0 26.4 3.245 12.297 9.052 22 8 yes 3.751 30 59
1 59 MET QG 16 no 70.0 12.4 4.386 35.446 31.060 25 10 yes 4.613 75 95
1 60 LEU QB 14 no 100.0 84.2 2.788 3.311 0.523 26 6 yes 1.341 1 3
1 60 LEU QD 2 yes 95.0 16.9 4.399 25.953 21.555 47 13 yes 2.765 82 195
1 61 ARG QB 19 no 55.0 5.7 0.324 5.739 5.414 25 13 yes 2.243 36 48
1 61 ARG QD 49 no 55.0 2.5 0.420 16.732 16.311 19 12 yes 3.882 57 78
1 61 ARG QG 54 no 50.0 10.4 0.996 9.549 8.553 18 9 yes 4.672 42 50
1 62 LEU QB 23 no 75.0 33.0 0.404 1.226 0.821 22 7 no 0.840 0 6
1 62 LEU QD 6 no 85.0 48.4 10.542 21.759 11.217 30 13 yes 3.220 38 94
1 63 ILE QG 106 no 80.0 33.9 0.960 2.829 1.869 12 3 yes 1.942 5 11
1 64 GLY QA 129 no 100.0 99.7 2.354 2.361 0.006 10 1 no 0.299 0 0
1 65 LYS QB 47 no 80.0 12.5 0.105 0.839 0.734 19 10 yes 0.873 0 22
1 65 LYS QD 55 no 20.0 0.8 0.015 1.980 1.965 18 10 yes 1.860 12 28
1 65 LYS QE 28 no 35.0 3.6 1.360 38.121 36.761 22 16 yes 3.917 110 134
1 65 LYS QG 13 no 100.0 23.6 4.726 20.009 15.283 27 16 yes 2.518 61 147
1 66 VAL QG 60 no 90.0 83.5 5.882 7.043 1.161 17 4 yes 2.182 4 5
1 67 ASP QB 120 no 100.0 22.6 0.511 2.262 1.751 11 4 no 0.251 0 0
1 68 GLU QB 122 no 35.0 27.4 0.038 0.138 0.100 11 5 no 0.447 0 0
1 68 GLU QG 151 yes 90.0 4.4 0.360 8.246 7.886 9 4 yes 4.166 14 21
1 69 SER QB 173 no 100.0 88.9 0.055 0.062 0.007 6 0 no 0.199 0 0
1 70 LYS QB 79 no 100.0 56.3 3.281 5.825 2.544 15 9 yes 1.388 20 42
1 70 LYS QD 184 yes 100.0 35.9 2.513 7.005 4.492 6 5 yes 1.998 20 20
1 70 LYS QE 204 no 95.0 16.8 0.533 3.175 2.641 5 4 yes 1.025 3 32
1 70 LYS QG 65 no 95.0 9.9 2.693 27.115 24.423 17 10 yes 4.407 75 103
1 71 LYS QB 86 no 85.0 61.8 6.549 10.604 4.055 14 9 yes 1.693 14 37
1 71 LYS QD 203 yes 80.0 47.1 0.914 1.938 1.024 5 4 yes 1.245 4 21
1 71 LYS QE 183 no 85.0 34.6 0.531 1.534 1.003 6 5 yes 1.077 1 7
1 71 LYS QG 99 yes 75.0 32.0 0.246 0.769 0.523 13 8 yes 1.927 2 4
1 72 ARG QB 113 no 100.0 53.8 1.374 2.554 1.180 12 7 no 0.802 0 26
1 72 ARG QD 202 no 55.0 61.3 1.455 2.374 0.919 5 4 yes 1.718 10 30
1 72 ARG QG 164 no 55.0 4.0 0.125 3.152 3.028 8 4 yes 2.095 10 20
1 73 LYS QB 135 yes 95.0 90.9 1.812 1.992 0.180 10 6 no 0.701 0 1
1 73 LYS QD 201 no 100.0 91.9 0.331 0.360 0.029 5 4 no 0.162 0 0
1 73 LYS QE 200 no 95.0 32.2 2.547 7.901 5.354 5 4 yes 5.353 3 6
1 73 LYS QG 111 no 100.0 50.6 0.407 0.804 0.397 12 6 yes 2.107 2 2
1 74 ASP QB 131 no 95.0 44.3 1.817 4.107 2.290 10 2 no 0.664 0 1
1 75 ASN QB 193 no 90.0 1.5 0.005 0.319 0.314 5 1 yes 1.264 1 1
1 76 GLU QB 119 no 100.0 41.7 0.520 1.246 0.726 11 4 yes 2.190 3 3
1 76 GLU QG 198 no 100.0 63.5 0.388 0.611 0.223 5 3 no 0.907 0 3
1 77 GLY QA 133 no 100.0 49.2 1.583 3.220 1.637 10 4 yes 1.510 1 2
1 78 ASN QB 112 yes 95.0 66.1 0.868 1.313 0.445 12 7 yes 1.074 1 1
1 78 ASN QD 140 yes 100.0 44.5 0.393 0.884 0.491 10 8 yes 1.640 1 4
1 79 GLU QB 178 no 95.0 41.1 1.632 3.976 2.344 6 2 yes 2.176 16 21
1 79 GLU QG 85 no 95.0 9.6 0.894 9.346 8.452 14 7 yes 6.621 15 41
1 80 VAL QG 39 yes 100.0 42.5 11.943 28.101 16.158 20 10 yes 2.487 140 204
1 81 VAL QG 52 yes 100.0 91.0 8.299 9.119 0.820 18 6 yes 2.391 5 6
1 82 PRO QB 101 yes 100.0 26.5 4.640 17.490 12.850 13 9 yes 3.007 20 20
1 82 PRO QD 27 yes 100.0 38.7 8.245 21.285 13.040 22 16 yes 2.628 30 46
1 82 PRO QG 98 yes 75.0 53.3 0.569 1.068 0.499 13 8 no 0.744 0 19
1 83 LYS QB 115 no 90.0 5.9 0.429 7.273 6.844 12 8 yes 2.354 40 59
1 83 LYS QD 221 no 100.0 16.3 0.061 0.371 0.310 3 3 no 0.000 0 0
1 83 LYS QE 182 no 50.0 2.4 0.156 6.539 6.383 6 5 yes 1.913 21 40
1 83 LYS QG 56 no 100.0 37.7 0.386 1.022 0.637 18 12 yes 0.568 0 22
1 84 PRO QB 84 yes 100.0 74.2 1.637 2.206 0.569 14 7 no 0.237 0 0
1 84 PRO QD 43 no 100.0 47.6 0.481 1.009 0.529 20 14 yes 0.839 0 26
1 84 PRO QG 150 no 100.0 48.4 0.094 0.193 0.100 9 4 no 0.299 0 0
1 85 GLN QB 121 yes 85.0 79.8 0.488 0.611 0.123 11 5 no 0.894 0 3
1 85 GLN QE 214 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 85 GLN QG 78 no 75.0 2.8 0.037 1.319 1.282 15 8 yes 1.773 7 13
1 86 ARG QB 109 no 80.0 10.5 0.044 0.420 0.376 12 4 yes 0.890 0 18
1 86 ARG QD 181 yes 75.0 49.2 1.072 2.177 1.105 6 3 yes 3.154 3 8
1 86 ARG QG 197 no 30.0 22.0 0.050 0.228 0.178 5 3 yes 2.035 1 2
1 87 HIS QB 24 yes 100.0 81.9 2.181 2.661 0.481 22 8 yes 1.048 1 8
1 88 MET QB 71 yes 85.0 29.8 1.495 5.011 3.516 16 7 yes 2.004 8 21
1 88 MET QG 18 yes 85.0 19.4 5.636 29.009 23.373 25 12 yes 4.091 81 134
1 89 PHE QB 92 no 100.0 93.4 2.715 2.907 0.192 13 4 no 0.296 0 0
1 90 SER QB 10 no 40.0 1.2 0.216 18.020 17.804 27 9 yes 3.779 50 101
1 91 PHE QB 35 no 90.0 7.8 0.250 3.199 2.948 20 6 yes 2.099 23 33
1 92 ASN QB 163 no 100.0 26.9 3.169 11.771 8.603 8 4 yes 2.709 48 59
1 92 ASN QD 227 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 93 ASN QB 105 no 100.0 27.5 3.390 12.317 8.927 12 1 yes 3.179 29 30
1 93 ASN QD 219 no 100.0 4.3 0.338 7.827 7.489 3 2 yes 2.012 20 37
1 94 ARG QB 70 no 70.0 1.2 0.247 21.083 20.837 16 7 yes 4.470 38 45
1 94 ARG QD 46 no 65.0 1.6 0.429 27.496 27.067 19 9 yes 5.895 62 79
1 94 ARG QG 97 no 55.0 3.9 1.030 26.576 25.546 13 7 yes 5.463 36 41
1 96 VAL QG 20 no 100.0 69.8 17.286 24.751 7.465 24 7 yes 3.204 15 16
1 97 MET QB 118 no 95.0 87.9 1.356 1.543 0.187 11 4 no 0.920 0 4
1 97 MET QG 180 no 90.0 52.4 4.498 8.580 4.082 6 3 yes 3.571 10 19
1 98 ASP QB 158 yes 100.0 64.1 1.022 1.593 0.572 8 0 yes 0.899 0 17
1 99 ASN QB 145 yes 100.0 74.4 5.731 7.700 1.969 9 3 yes 1.856 20 20
1 99 ASN QD 212 no 75.0 5.4 0.095 1.771 1.675 4 0 yes 1.715 10 38
1 100 ILE QG 67 no 100.0 96.0 1.749 1.822 0.073 16 1 no 0.596 0 1
1 101 LYS QB 130 yes 100.0 89.6 0.252 0.281 0.029 10 2 no 0.309 0 0
1 101 LYS QD 117 yes 100.0 61.7 3.750 6.078 2.328 11 4 yes 1.043 1 6
1 101 LYS QE 195 yes 100.0 37.2 2.491 6.697 4.206 5 2 yes 1.400 20 28
1 101 LYS QG 179 no 100.0 61.8 0.193 0.312 0.119 6 3 no 0.376 0 0
1 102 MET QB 83 yes 100.0 83.6 0.377 0.452 0.074 14 4 no 0.292 0 0
1 102 MET QG 93 no 100.0 63.5 3.181 5.010 1.830 13 6 yes 1.459 14 32
1 104 LEU QB 37 no 100.0 63.8 2.995 4.694 1.699 20 7 no 0.407 0 0
1 104 LEU QD 15 no 90.0 73.8 10.312 13.980 3.668 26 8 yes 3.328 11 24
1 105 GLN QB 124 no 75.0 38.4 0.417 1.084 0.667 11 6 no 0.323 0 0
1 105 GLN QE 228 no 35.0 18.1 0.217 1.196 0.979 1 1 no 0.931 0 1
1 105 GLN QG 123 no 60.0 0.2 0.012 7.704 7.692 11 6 yes 2.521 8 45
1 106 GLN QB 91 yes 100.0 98.9 0.601 0.608 0.007 13 4 no 0.210 0 0
1 106 GLN QG 96 no 90.0 52.5 4.075 7.762 3.687 13 7 yes 1.925 20 47
1 107 ILE QG 104 yes 100.0 88.9 5.698 6.408 0.710 12 0 yes 0.678 0 20
1 108 ILE QG 143 no 100.0 71.9 2.552 3.551 0.999 9 1 yes 1.008 1 17
1 109 SER QB 194 no 60.0 0.7 0.024 3.354 3.331 5 2 yes 1.394 9 31
1 110 ARG QB 225 no 50.0 86.6 0.120 0.139 0.019 2 0 no 0.624 0 7
1 110 ARG QD 157 no 45.0 3.6 0.174 4.902 4.728 8 0 yes 2.392 30 32
1 110 ARG QG 168 no 50.0 17.1 0.308 1.802 1.494 7 0 yes 1.676 11 29
1 111 TYR QB 116 yes 100.0 40.4 3.935 9.745 5.810 11 1 yes 2.364 12 15
1 112 LYS QB 175 yes 95.0 78.8 0.269 0.341 0.072 6 1 no 0.429 0 0
1 112 LYS QD 192 no 50.0 0.1 0.007 5.390 5.383 5 1 yes 2.456 34 52
1 112 LYS QE 211 no 70.0 25.4 4.072 16.015 11.943 4 0 yes 4.038 49 68
1 112 LYS QG 167 no 55.0 37.3 0.038 0.101 0.063 7 0 no 0.847 0 1
1 113 ASP QB 127 no 100.0 93.2 1.022 1.097 0.075 10 0 no 0.237 0 0
1 115 ASP QB 224 no 95.0 80.2 0.282 0.351 0.070 2 0 no 0.885 0 2
2 2 SER QB 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 PRO QB 139 yes 75.0 46.9 0.106 0.226 0.120 10 8 no 0.560 0 5
2 3 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 3 PRO QG 138 no 100.0 0.0 0.000 0.226 0.226 10 8 no 0.560 0 5
2 4 GLY QA 217 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 5 TYR QB 152 no 80.0 97.1 0.033 0.034 0.001 9 5 no 0.456 0 0
2 5 TYR QD 218 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 6 PRO QB 155 no 100.0 51.1 0.025 0.049 0.024 9 7 no 0.201 0 0
2 6 PRO QD 103 no 50.0 21.3 0.007 0.035 0.027 13 11 no 0.456 0 0
2 6 PRO QG 137 no 100.0 49.5 0.024 0.049 0.025 10 7 no 0.201 0 0
2 7 ASN QB 216 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 8 GLY QA 210 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
2 9 LEU QB 149 yes 85.0 73.1 0.402 0.550 0.148 9 4 no 0.948 0 3
2 9 LEU QD 148 no 95.0 19.1 1.678 8.805 7.127 9 4 yes 3.284 20 20
2 10 LEU QB 162 no 70.0 0.8 0.006 0.733 0.727 8 4 yes 0.937 0 17
2 10 LEU QD 171 yes 90.0 86.6 0.335 0.387 0.052 7 4 no 0.000 0 0
2 11 SER QB 209 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
2 12 GLY QA 208 no 55.0 46.7 0.436 0.934 0.498 4 0 yes 1.702 8 9
2 13 ASP QB 207 yes 85.0 85.8 0.507 0.591 0.084 4 0 no 0.912 0 2
2 14 GLU QB 108 yes 100.0 27.7 0.117 0.424 0.306 12 4 no 0.417 0 0
2 14 GLU QG 161 yes 95.0 90.2 0.312 0.346 0.034 8 4 no 0.423 0 0
2 15 ASP QB 189 yes 95.0 85.9 1.550 1.804 0.255 5 0 yes 1.568 1 2
2 16 PHE QB 170 no 90.0 59.4 0.003 0.004 0.002 7 2 no 0.132 0 0
2 16 PHE QD 177 no 90.0 75.1 3.201 4.264 1.064 6 2 yes 3.212 3 6
2 17 SER QB 191 no 70.0 46.0 0.280 0.609 0.329 5 1 yes 1.485 1 7
2 18 SER QB 188 yes 95.0 99.5 1.089 1.094 0.005 5 0 no 0.277 0 0
2 19 ILE QG 126 no 95.0 54.8 0.003 0.006 0.003 10 0 no 0.210 0 0
2 21 ASP QB 166 no 95.0 81.1 0.067 0.082 0.016 7 0 no 0.579 0 1
2 22 MET QB 90 no 100.0 69.1 12.629 18.272 5.643 13 4 yes 2.511 31 34
2 22 MET QG 147 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
2 23 ASP QB 141 no 45.0 4.1 0.304 7.472 7.168 9 0 yes 2.983 39 46
2 24 PHE QB 82 yes 100.0 31.9 4.141 12.999 8.859 14 4 yes 3.328 32 43
2 24 PHE QD 199 yes 90.0 93.8 7.543 8.040 0.497 5 4 yes 1.215 1 3
2 24 PHE QE 226 yes 95.0 85.9 9.210 10.721 1.511 2 2 yes 2.298 3 6
2 25 SER QB 165 yes 100.0 68.0 0.574 0.844 0.270 7 0 yes 0.548 0 18
2 27 LEU QB 107 no 95.0 89.1 0.586 0.657 0.071 12 4 no 0.749 0 1
2 27 LEU QD 33 no 90.0 74.4 15.721 21.119 5.398 21 12 yes 3.768 18 40
2 28 LEU QB 160 no 100.0 97.0 0.818 0.843 0.025 8 3 no 0.125 0 0
2 28 LEU QD 66 no 65.0 1.1 0.268 24.203 23.935 17 11 yes 3.249 49 62
2 29 SER QB 222 no 20.0 27.9 0.009 0.034 0.024 2 0 no 0.379 0 0
2 30 GLN QB 144 no 100.0 98.6 0.388 0.393 0.006 9 3 no 0.031 0 0
2 30 GLN QE 220 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 30 GLN QG 125 yes 95.0 73.8 0.920 1.246 0.327 11 7 yes 1.271 2 2
2 31 ILE QG 128 no 100.0 100.0 0.035 0.035 0.000 10 1 no 0.369 0 0
2 32 SER QB 215 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 33 SER QB 206 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
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