NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
414958 |
2cxj   |
6484 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cxj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 259
_Stereo_assign_list.Swap_count 41
_Stereo_assign_list.Swap_percentage 15.8
_Stereo_assign_list.Deassign_count 100
_Stereo_assign_list.Deassign_percentage 38.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 275.479
_Stereo_assign_list.Total_e_high_states 434.492
_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 1 MET QB 99 no 35.0 24.5 0.049 0.198 0.150 16 16 no 0.073 0 0
1 1 MET QG 4 no 75.0 33.4 1.571 4.706 3.135 43 36 yes 2.313 19 36
1 4 GLU QB 241 no 45.0 11.8 0.553 4.688 4.135 4 4 yes 1.997 12 16
1 4 GLU QG 133 no 65.0 45.6 0.237 0.521 0.283 14 14 no 0.882 0 3
1 6 LEU QB 154 yes 80.0 77.1 1.214 1.574 0.360 12 11 yes 1.780 2 4
1 8 GLU QB 73 yes 100.0 96.4 0.525 0.544 0.019 18 16 no 0.202 0 0
1 8 GLU QG 81 no 40.0 26.3 0.123 0.467 0.344 18 18 no 0.757 0 1
1 9 LEU QB 82 no 95.0 89.4 0.987 1.104 0.117 17 15 yes 1.017 1 1
1 9 LEU QD 231 no 15.0 78.4 0.012 0.016 0.003 5 1 no 0.192 0 0
1 10 GLU QB 237 yes 100.0 89.8 0.330 0.368 0.038 5 5 no 0.416 0 0
1 10 GLU QG 172 no 15.0 100.0 0.002 0.002 0.000 11 11 no 0.000 0 0
1 13 ILE QG 98 no 30.0 10.0 0.028 0.277 0.249 16 16 no 0.441 0 0
1 14 GLU QB 142 no 15.0 40.9 0.027 0.066 0.039 13 12 no 0.718 0 2
1 14 GLU QG 149 no 65.0 70.6 0.167 0.237 0.070 13 13 no 0.796 0 3
1 16 VAL QG 173 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.099 0 0
1 18 SER QB 253 no 60.0 30.4 0.059 0.195 0.136 2 2 no 0.880 0 3
1 20 PHE QB 40 yes 100.0 74.7 0.368 0.493 0.124 23 20 no 0.850 0 1
1 21 PHE QB 97 no 100.0 32.7 1.110 3.399 2.289 16 16 yes 1.622 19 20
1 23 PHE QB 43 yes 90.0 65.0 1.873 2.879 1.006 23 22 yes 1.340 3 27
1 25 GLY QA 137 no 100.0 80.1 2.647 3.307 0.659 13 11 yes 1.910 3 3
1 26 ARG QB 80 no 65.0 77.9 1.348 1.732 0.383 18 18 yes 1.270 1 2
1 26 ARG QD 148 no 60.0 46.9 0.781 1.666 0.885 13 13 no 0.614 0 1
1 27 GLU QB 191 no 85.0 41.0 0.035 0.085 0.050 9 9 no 0.943 0 1
1 27 GLU QG 132 no 40.0 10.1 0.075 0.748 0.672 14 14 no 0.957 0 10
1 28 GLY QA 252 no 65.0 13.3 0.034 0.260 0.225 2 2 no 0.677 0 1
1 29 ARG QB 230 no 85.0 4.8 0.003 0.057 0.054 6 6 no 0.384 0 0
1 29 ARG QD 236 no 65.0 30.2 0.388 1.285 0.897 5 5 no 0.998 0 4
1 29 ARG QG 229 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.171 0 0
1 30 LYS QB 159 no 35.0 4.8 0.056 1.170 1.114 12 12 no 0.958 0 3
1 31 GLY QA 235 yes 100.0 26.2 1.211 4.629 3.418 5 5 yes 1.701 18 26
1 32 SER QB 31 yes 75.0 58.6 0.755 1.289 0.534 25 22 yes 1.021 1 7
1 33 LEU QB 171 no 35.0 31.2 0.040 0.128 0.088 11 11 no 0.859 0 1
1 33 LEU QD 259 no 15.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 34 ASN QB 131 no 45.0 1.1 0.052 4.798 4.746 14 14 yes 1.941 11 27
1 36 ASN QB 49 no 65.0 6.0 0.153 2.541 2.388 22 21 yes 1.835 4 18
1 37 GLU QB 79 yes 100.0 33.8 0.723 2.140 1.417 18 18 no 0.904 0 6
1 37 GLU QG 96 no 95.0 40.7 0.680 1.672 0.991 16 16 no 0.778 0 3
1 38 PHE QB 7 no 85.0 28.9 0.202 0.697 0.495 38 36 no 0.745 0 14
1 39 LYS QB 136 yes 100.0 78.5 0.278 0.354 0.076 13 11 no 0.127 0 0
1 39 LYS QD 190 no 90.0 79.7 0.742 0.931 0.189 9 9 no 0.435 0 0
1 39 LYS QG 6 no 90.0 66.5 6.910 10.397 3.487 38 32 yes 1.482 10 26
1 40 GLU QB 112 yes 75.0 28.2 0.219 0.776 0.557 15 15 no 0.790 0 4
1 40 GLU QG 32 no 70.0 20.6 0.742 3.606 2.864 25 23 yes 1.048 3 28
1 41 LEU QB 18 no 40.0 1.0 0.022 2.293 2.271 29 29 yes 1.827 4 14
1 44 GLN QB 42 no 30.0 41.6 0.386 0.927 0.541 23 22 no 0.902 0 6
1 44 GLN QG 246 no 35.0 1.4 0.001 0.081 0.080 3 3 no 0.574 0 2
1 45 GLN QB 234 no 70.0 34.1 0.021 0.063 0.041 5 5 no 0.136 0 0
1 45 GLN QE 91 no 75.0 17.4 0.790 4.542 3.752 16 13 yes 2.311 6 23
1 45 GLN QG 90 no 60.0 57.7 1.153 1.999 0.846 17 17 no 0.682 0 3
1 46 LEU QB 141 no 65.0 81.0 0.071 0.088 0.017 13 12 no 0.760 0 3
1 47 PRO QB 228 no 80.0 11.5 0.063 0.550 0.487 6 6 yes 1.311 1 4
1 47 PRO QD 251 no 20.0 0.1 0.001 0.968 0.966 2 2 no 0.998 0 4
1 48 HIS QB 13 no 60.0 7.6 0.272 3.575 3.303 32 31 yes 2.160 10 16
1 49 LEU QB 233 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.093 0 0
1 51 LYS QB 205 no 45.0 22.2 0.065 0.292 0.227 8 8 no 0.678 0 1
1 51 LYS QD 250 no 20.0 4.2 0.000 0.005 0.005 2 2 no 0.178 0 0
1 51 LYS QE 111 no 60.0 41.5 1.021 2.461 1.440 15 15 yes 1.212 4 11
1 51 LYS QG 130 yes 75.0 52.7 0.202 0.383 0.181 14 14 no 0.379 0 0
1 52 ASP QB 110 no 50.0 7.0 1.538 21.977 20.439 15 15 yes 4.905 20 21
1 54 GLY QA 170 no 70.0 29.1 0.193 0.664 0.471 11 11 no 0.882 0 5
1 55 SER QB 184 no 50.0 23.6 0.091 0.384 0.294 9 8 no 0.293 0 0
1 57 ASP QB 35 no 40.0 4.2 0.058 1.374 1.316 25 25 no 0.428 0 0
1 58 GLU QB 135 no 70.0 76.6 0.854 1.116 0.262 13 10 yes 1.386 9 15
1 58 GLU QG 37 yes 75.0 16.9 0.146 0.867 0.721 24 24 no 0.428 0 0
1 59 LYS QB 52 yes 75.0 42.9 0.584 1.363 0.779 21 19 yes 1.049 1 17
1 59 LYS QD 129 no 45.0 51.2 0.179 0.350 0.171 14 14 yes 1.087 1 3
1 59 LYS QG 1 no 90.0 21.8 1.711 7.860 6.148 49 46 yes 3.942 26 59
1 60 MET QB 140 no 100.0 60.1 0.525 0.873 0.348 13 12 no 0.287 0 0
1 60 MET QG 24 no 70.0 23.5 0.144 0.614 0.470 26 24 no 0.378 0 0
1 61 LYS QB 105 no 95.0 93.5 1.448 1.549 0.100 15 14 no 0.384 0 0
1 61 LYS QD 189 no 45.0 37.9 0.002 0.004 0.003 9 9 no 0.107 0 0
1 61 LYS QG 95 no 50.0 37.6 0.309 0.822 0.513 16 16 no 0.375 0 0
1 63 LEU QB 182 no 50.0 6.2 0.021 0.340 0.318 10 10 no 0.570 0 1
1 64 ASP QB 128 yes 85.0 86.7 0.957 1.104 0.147 14 14 no 0.427 0 0
1 66 ASN QB 27 yes 90.0 48.8 2.642 5.416 2.773 26 26 yes 4.054 7 11
1 67 GLN QB 68 no 75.0 6.2 0.048 0.784 0.735 19 18 no 0.907 0 10
1 67 GLN QE 57 no 70.0 16.6 0.568 3.421 2.852 20 18 yes 2.506 9 17
1 67 GLN QG 34 yes 90.0 37.9 1.713 4.524 2.811 25 24 yes 1.162 5 41
1 68 ASP QB 139 no 75.0 27.4 0.257 0.938 0.681 13 12 yes 1.123 1 9
1 69 SER QB 104 no 40.0 27.2 0.235 0.862 0.627 15 14 no 0.283 0 0
1 70 GLU QB 219 no 85.0 9.2 0.001 0.009 0.008 7 7 no 0.147 0 0
1 70 GLU QG 53 no 40.0 45.5 2.906 6.382 3.476 21 20 yes 2.969 17 21
1 71 LEU QB 169 no 55.0 2.0 0.040 1.969 1.929 11 11 yes 1.676 4 15
1 72 ARG QB 89 no 100.0 81.5 0.786 0.965 0.178 17 17 no 0.358 0 0
1 72 ARG QD 60 no 100.0 87.4 1.216 1.391 0.175 20 19 no 0.435 0 0
1 72 ARG QG 45 no 100.0 83.3 0.767 0.921 0.154 23 23 no 0.279 0 0
1 73 PHE QB 78 no 90.0 11.2 0.034 0.300 0.266 18 18 no 0.211 0 0
1 74 SER QB 218 no 90.0 73.4 0.022 0.029 0.008 7 7 no 0.498 0 0
1 75 GLU QB 51 no 55.0 7.4 0.021 0.288 0.266 22 22 no 0.705 0 5
1 76 TYR QB 23 no 100.0 60.5 2.188 3.618 1.430 27 26 yes 1.805 6 8
1 77 TRP QB 196 no 30.0 95.3 0.005 0.005 0.000 8 7 no 0.066 0 0
1 78 ARG QB 116 no 100.0 64.8 0.266 0.410 0.144 14 13 no 0.440 0 0
1 78 ARG QD 217 no 55.0 86.3 0.331 0.383 0.052 7 7 no 0.224 0 0
1 78 ARG QG 72 no 100.0 79.4 0.622 0.784 0.162 18 13 no 0.413 0 0
1 79 LEU QB 232 no 95.0 64.7 0.322 0.497 0.176 5 5 no 0.857 0 4
1 81 GLY QA 134 no 70.0 32.1 0.390 1.214 0.824 13 9 yes 1.472 9 11
1 82 GLU QB 94 no 95.0 38.8 0.140 0.362 0.222 16 16 no 0.451 0 0
1 82 GLU QG 50 yes 100.0 60.4 0.758 1.255 0.497 22 22 no 0.502 0 1
1 83 LEU QB 158 no 55.0 21.1 0.015 0.072 0.057 12 12 no 0.203 0 0
1 85 LYS QB 157 no 80.0 10.1 0.066 0.653 0.587 12 12 no 0.943 0 1
1 85 LYS QD 249 no 65.0 72.0 0.591 0.821 0.230 2 2 no 0.466 0 0
1 85 LYS QE 71 yes 80.0 27.0 0.588 2.178 1.589 19 19 yes 3.108 4 8
1 85 LYS QG 127 no 85.0 46.8 0.010 0.022 0.012 14 14 no 0.198 0 0
1 86 GLU QB 30 no 50.0 37.9 0.344 0.909 0.564 25 22 yes 1.439 4 17
1 86 GLU QG 5 no 75.0 26.8 0.384 1.434 1.050 39 39 yes 1.088 1 10
1 87 VAL QG 239 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 ARG QB 17 no 100.0 88.0 0.257 0.292 0.035 29 27 no 0.337 0 0
1 88 ARG QD 248 no 15.0 87.5 0.001 0.001 0.000 2 2 no 0.000 0 0
1 88 ARG QG 67 no 40.0 42.2 0.328 0.778 0.450 19 17 yes 1.010 1 12
1 89 LYS QB 195 yes 85.0 63.0 0.166 0.264 0.098 8 7 no 0.453 0 0
1 89 LYS QD 181 no 45.0 15.6 0.144 0.924 0.780 10 10 yes 1.619 3 4
1 89 LYS QE 209 no 55.0 45.7 0.573 1.253 0.681 7 6 yes 1.801 5 11
1 89 LYS QG 22 no 60.0 35.2 0.868 2.465 1.597 27 26 yes 1.007 2 14
1 90 GLU QB 126 no 100.0 47.8 1.034 2.162 1.128 14 14 no 0.451 0 0
1 90 GLU QG 88 no 35.0 41.2 0.307 0.746 0.439 17 17 no 0.177 0 0
1 91 LYS QB 258 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 93 LEU QB 46 no 45.0 14.0 0.071 0.509 0.438 22 19 no 0.572 0 1
1 94 GLY QA 113 no 100.0 19.6 0.120 0.611 0.492 14 12 yes 0.739 0 14
1 96 ARG QB 103 no 60.0 11.4 0.199 1.744 1.545 15 14 yes 1.729 7 10
1 96 ARG QD 188 no 70.0 79.6 0.226 0.284 0.058 9 9 yes 1.277 3 4
1 96 ARG QG 216 yes 100.0 97.3 0.157 0.162 0.004 7 7 no 0.198 0 0
1 97 LYS QB 177 no 75.0 65.8 0.001 0.002 0.001 10 9 no 0.148 0 0
1 97 LYS QD 204 no 85.0 21.4 0.149 0.695 0.546 8 8 yes 1.303 1 5
1 97 LYS QE 180 yes 90.0 63.3 1.413 2.233 0.820 10 10 yes 1.042 1 6
1 97 LYS QG 41 no 45.0 11.2 1.736 15.560 13.824 23 22 yes 4.351 36 44
1 98 LYS QB 215 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.148 0 0
1 98 LYS QD 168 no 60.0 0.3 0.002 0.592 0.590 11 11 no 0.076 0 0
1 98 LYS QE 214 no 60.0 85.3 0.780 0.915 0.135 7 7 no 0.380 0 0
1 98 LYS QG 125 yes 75.0 46.8 0.558 1.192 0.634 14 14 yes 1.753 5 5
2 1 MET QB 59 no 65.0 72.5 1.038 1.432 0.395 20 19 yes 2.261 8 21
2 1 MET QG 3 no 90.0 83.7 9.091 10.857 1.766 44 41 yes 1.712 13 23
2 4 GLU QB 213 no 40.0 8.2 0.399 4.855 4.456 7 7 yes 2.822 17 18
2 4 GLU QG 167 no 70.0 43.7 0.228 0.521 0.293 11 11 no 0.882 0 3
2 6 LEU QB 166 no 90.0 49.8 0.015 0.031 0.016 11 11 no 0.227 0 0
2 8 GLU QB 109 no 100.0 99.9 1.504 1.506 0.002 15 15 no 0.177 0 0
2 8 GLU QG 77 no 65.0 74.1 5.092 6.868 1.776 18 18 yes 2.629 4 23
2 9 LEU QB 108 no 90.0 78.5 0.481 0.613 0.132 15 15 no 0.350 0 0
2 9 LEU QD 220 no 15.0 88.9 0.019 0.021 0.002 6 2 no 0.156 0 0
2 10 GLU QB 227 yes 100.0 84.5 1.750 2.071 0.321 6 6 no 0.416 0 0
2 10 GLU QG 153 no 10.0 100.0 0.001 0.001 0.000 12 11 no 0.000 0 0
2 13 ILE QG 83 no 70.0 41.9 0.630 1.505 0.875 17 16 yes 1.217 3 10
2 14 GLU QB 124 no 5.0 38.8 0.028 0.072 0.044 14 14 no 0.718 0 2
2 14 GLU QG 165 no 90.0 76.3 0.099 0.130 0.031 11 11 no 0.574 0 2
2 16 VAL QG 183 no 100.0 0.0 0.000 0.003 0.003 9 1 no 0.110 0 0
2 18 SER QB 240 no 60.0 30.4 0.059 0.195 0.136 4 3 no 0.880 0 3
2 20 PHE QB 14 yes 100.0 84.6 2.766 3.269 0.503 31 28 yes 1.013 1 1
2 21 PHE QB 58 no 100.0 25.6 1.065 4.156 3.091 20 19 yes 1.719 20 40
2 23 PHE QB 47 no 90.0 57.6 2.502 4.344 1.842 22 20 yes 1.216 10 26
2 25 GLY QA 156 no 100.0 24.2 0.321 1.328 1.007 12 12 yes 1.812 3 3
2 26 ARG QB 48 no 65.0 66.4 1.471 2.215 0.745 22 21 yes 2.060 13 29
2 26 ARG QD 123 no 60.0 34.6 0.650 1.878 1.228 14 14 yes 2.216 8 12
2 27 GLU QB 138 no 85.0 40.6 0.035 0.085 0.050 13 12 no 0.943 0 1
2 27 GLU QG 87 no 40.0 9.3 0.080 0.860 0.779 17 17 no 0.957 0 10
2 28 GLY QA 242 no 30.0 7.0 0.005 0.077 0.071 3 2 no 0.393 0 0
2 29 ARG QB 203 no 85.0 4.8 0.003 0.064 0.061 8 8 no 0.384 0 0
2 29 ARG QD 226 no 55.0 19.6 0.420 2.141 1.721 6 6 yes 1.030 1 11
2 29 ARG QG 202 no 70.0 20.5 0.771 3.768 2.997 8 8 yes 3.083 2 3
2 30 LYS QB 147 no 60.0 10.4 0.073 0.709 0.636 13 13 no 0.958 0 4
2 31 GLY QA 225 yes 100.0 37.2 2.668 7.164 4.496 6 6 yes 2.169 20 27
2 32 SER QB 63 no 65.0 45.5 0.582 1.280 0.698 20 20 no 0.677 0 1
2 33 LEU QB 152 yes 100.0 89.5 0.462 0.517 0.055 12 11 no 0.859 0 1
2 33 LEU QD 257 no 15.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
2 34 ASN QB 146 no 70.0 42.8 0.736 1.719 0.983 13 13 no 0.793 0 4
2 36 ASN QB 56 yes 85.0 44.0 0.930 2.114 1.184 20 18 yes 1.409 4 4
2 37 GLU QB 93 no 50.0 2.9 0.031 1.078 1.047 16 16 no 0.904 0 6
2 37 GLU QG 122 no 90.0 17.4 0.169 0.970 0.801 14 14 no 0.778 0 3
2 38 PHE QB 8 no 50.0 20.0 0.048 0.241 0.192 37 37 no 0.473 0 0
2 39 LYS QB 164 no 80.0 38.6 0.048 0.125 0.077 11 11 no 0.127 0 0
2 39 LYS QD 187 yes 75.0 81.6 0.450 0.551 0.101 9 9 no 0.435 0 0
2 39 LYS QG 11 no 75.0 40.0 2.104 5.259 3.155 33 31 yes 1.048 2 3
2 40 GLU QB 70 yes 80.0 62.3 1.552 2.492 0.940 19 19 no 0.790 0 4
2 40 GLU QG 55 no 70.0 9.8 0.211 2.159 1.948 21 21 no 0.904 0 7
2 41 LEU QB 16 no 100.0 43.1 1.739 4.038 2.299 30 29 yes 2.082 11 22
2 44 GLN QB 54 no 70.0 23.6 0.413 1.752 1.338 21 21 no 0.902 0 6
2 44 GLN QG 206 no 55.0 74.5 0.295 0.396 0.101 7 5 no 0.451 0 0
2 45 GLN QB 208 no 70.0 51.6 0.667 1.291 0.624 7 6 yes 1.361 6 6
2 45 GLN QE 186 no 60.0 18.7 0.225 1.201 0.976 9 9 yes 2.184 3 4
2 45 GLN QG 75 no 65.0 54.1 2.316 4.282 1.967 18 17 yes 1.668 16 45
2 46 LEU QB 201 no 75.0 80.9 0.068 0.085 0.016 8 8 no 0.760 0 3
2 47 PRO QB 224 no 95.0 35.1 0.263 0.750 0.487 6 6 yes 1.799 4 5
2 47 PRO QD 245 no 75.0 61.5 0.046 0.075 0.029 3 3 no 0.305 0 0
2 48 HIS QB 9 no 65.0 18.9 0.874 4.614 3.740 36 35 yes 2.301 15 48
2 49 LEU QB 212 no 65.0 92.2 0.531 0.576 0.045 7 7 no 0.311 0 0
2 50 LEU QB 247 no 95.0 94.0 0.021 0.023 0.001 2 2 no 0.311 0 0
2 51 LYS QB 174 no 80.0 48.4 0.267 0.552 0.285 10 8 no 0.678 0 2
2 51 LYS QD 244 no 80.0 2.2 0.000 0.005 0.005 3 3 no 0.178 0 0
2 51 LYS QE 92 no 60.0 36.0 0.885 2.462 1.577 16 16 yes 2.126 13 26
2 51 LYS QG 38 yes 95.0 70.8 2.655 3.749 1.094 23 15 yes 1.857 4 8
2 52 ASP QB 107 no 50.0 7.3 1.625 22.111 20.487 15 15 yes 6.027 22 31
2 54 GLY QA 115 no 50.0 10.4 0.238 2.291 2.054 14 13 yes 2.985 3 9
2 55 SER QB 160 no 75.0 6.9 0.081 1.172 1.092 11 9 yes 1.388 8 11
2 57 ASP QB 15 no 40.0 0.7 0.019 2.793 2.774 30 28 yes 1.056 4 37
2 58 GLU QB 179 no 60.0 53.1 0.217 0.408 0.191 10 10 no 0.622 0 2
2 58 GLU QG 20 no 50.0 1.8 0.074 4.065 3.991 28 28 yes 1.709 8 27
2 59 LYS QB 86 no 85.0 7.7 0.010 0.126 0.116 17 17 no 0.384 0 0
2 59 LYS QD 85 no 35.0 9.0 0.227 2.511 2.284 17 17 yes 4.678 8 18
2 59 LYS QG 2 no 90.0 37.7 3.170 8.412 5.242 46 40 yes 3.192 19 22
2 60 MET QB 176 no 100.0 73.7 0.976 1.324 0.348 10 9 no 0.287 0 0
2 60 MET QG 26 no 75.0 17.5 0.099 0.569 0.470 26 26 no 0.378 0 0
2 61 LYS QB 74 yes 80.0 42.9 0.707 1.648 0.941 18 17 no 0.808 0 6
2 61 LYS QD 185 no 55.0 48.7 0.002 0.004 0.002 9 9 no 0.107 0 0
2 61 LYS QG 39 no 50.0 21.4 0.202 0.943 0.741 23 20 yes 1.114 1 11
2 63 LEU QB 223 no 55.0 8.3 0.031 0.371 0.340 6 6 no 0.570 0 1
2 64 ASP QB 64 no 50.0 14.0 0.299 2.128 1.829 19 16 yes 1.765 6 13
2 66 ASN QB 21 no 70.0 45.6 1.205 2.643 1.438 27 26 yes 1.352 3 19
2 67 GLN QB 145 no 35.0 15.6 0.094 0.605 0.510 13 13 no 0.882 0 7
2 67 GLN QE 121 no 65.0 18.4 0.179 0.972 0.793 14 14 no 0.941 0 5
2 67 GLN QG 62 no 80.0 43.7 0.847 1.939 1.092 20 20 no 0.344 0 0
2 68 ASP QB 120 no 85.0 26.6 0.293 1.102 0.809 14 14 yes 1.299 4 13
2 69 SER QB 119 yes 75.0 54.5 0.470 0.862 0.392 14 14 no 0.283 0 0
2 70 GLU QB 200 no 90.0 15.3 0.017 0.112 0.095 8 8 no 0.404 0 0
2 70 GLU QG 76 no 40.0 0.6 0.004 0.697 0.693 18 18 yes 1.264 2 2
2 71 LEU QB 151 no 55.0 3.8 0.075 2.004 1.929 12 11 yes 1.959 15 19
2 72 ARG QB 66 no 100.0 61.8 0.289 0.468 0.178 19 17 no 0.358 0 0
2 72 ARG QD 61 no 100.0 62.9 0.775 1.232 0.456 20 20 yes 1.461 2 4
2 72 ARG QG 36 no 100.0 26.5 0.365 1.375 1.010 24 24 yes 1.620 7 9
2 73 PHE QB 29 yes 95.0 82.0 3.237 3.949 0.711 25 22 yes 1.121 1 21
2 74 SER QB 207 no 85.0 81.6 0.021 0.026 0.005 7 6 no 0.498 0 0
2 75 GLU QB 25 no 60.0 13.5 0.050 0.372 0.322 26 25 no 0.705 0 5
2 75 GLU QG 256 no 35.0 97.3 0.015 0.016 0.000 1 1 no 0.092 0 0
2 76 TYR QB 19 no 100.0 43.2 0.639 1.479 0.840 28 25 no 0.304 0 0
2 77 TRP QB 199 no 35.0 97.8 0.011 0.011 0.000 8 8 no 0.066 0 0
2 78 ARG QB 118 no 100.0 69.4 0.332 0.479 0.146 14 14 no 0.440 0 0
2 78 ARG QD 198 no 55.0 67.7 0.461 0.680 0.220 8 8 yes 1.231 3 12
2 78 ARG QG 114 yes 100.0 74.7 0.113 0.151 0.038 14 13 no 0.280 0 0
2 79 LEU QB 221 no 100.0 90.8 0.945 1.041 0.096 6 5 no 0.342 0 0
2 81 GLY QA 192 no 35.0 52.6 0.008 0.015 0.007 8 6 no 0.223 0 0
2 82 GLU QB 65 no 100.0 66.0 0.487 0.737 0.251 19 17 no 0.451 0 0
2 82 GLU QG 28 no 80.0 10.2 0.188 1.849 1.660 25 22 yes 1.395 3 12
2 83 LEU QB 161 no 55.0 27.4 0.021 0.078 0.057 11 10 no 0.203 0 0
2 85 LYS QB 101 no 85.0 29.1 0.275 0.943 0.668 15 12 yes 1.200 1 5
2 85 LYS QD 255 no 40.0 68.1 0.010 0.014 0.005 1 1 no 0.266 0 0
2 85 LYS QE 117 no 85.0 89.3 1.707 1.913 0.205 14 14 no 0.251 0 0
2 85 LYS QG 163 no 85.0 46.0 0.010 0.022 0.012 11 11 no 0.198 0 0
2 86 GLU QB 44 no 65.0 26.7 0.208 0.776 0.569 23 23 no 0.907 0 8
2 86 GLU QG 10 yes 95.0 19.8 0.426 2.151 1.726 36 36 yes 1.665 2 4
2 87 VAL QG 238 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 88 ARG QB 33 no 100.0 86.5 0.224 0.259 0.035 25 24 no 0.337 0 0
2 88 ARG QG 144 yes 95.0 92.3 0.121 0.131 0.010 13 13 no 0.000 0 0
2 89 LYS QB 222 no 100.0 76.7 0.038 0.050 0.012 6 6 no 0.453 0 0
2 89 LYS QD 175 yes 85.0 73.0 0.722 0.990 0.267 10 9 no 0.446 0 0
2 89 LYS QE 243 yes 85.0 63.8 0.194 0.304 0.110 3 3 no 0.305 0 0
2 89 LYS QG 12 no 80.0 36.0 2.679 7.450 4.771 32 30 yes 2.504 33 54
2 90 GLU QB 155 no 100.0 71.5 1.667 2.333 0.666 12 12 no 0.177 0 0
2 90 GLU QG 69 no 75.0 47.7 3.874 8.122 4.249 19 19 yes 1.428 12 19
2 91 LYS QB 254 yes 100.0 100.0 0.194 0.194 0.000 1 1 no 0.000 0 0
2 93 LEU QB 106 yes 100.0 98.8 0.813 0.823 0.010 15 15 no 0.178 0 0
2 94 GLY QA 100 no 100.0 68.3 2.787 4.081 1.294 15 9 yes 2.096 3 22
2 96 ARG QB 143 no 65.0 4.1 0.003 0.080 0.077 13 13 no 0.404 0 0
2 96 ARG QD 194 no 50.0 70.8 0.497 0.702 0.205 8 7 yes 1.782 2 4
2 96 ARG QG 193 no 50.0 3.0 0.022 0.737 0.715 8 7 yes 1.489 5 10
2 97 LYS QB 178 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.148 0 0
2 97 LYS QD 197 no 70.0 20.2 0.137 0.678 0.541 8 8 yes 2.522 3 7
2 97 LYS QE 150 no 60.0 45.6 1.235 2.706 1.471 12 11 yes 1.879 4 19
2 97 LYS QG 84 yes 100.0 14.4 1.691 11.776 10.084 17 17 yes 2.984 21 24
2 98 LYS QB 211 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.148 0 0
2 98 LYS QD 162 no 60.0 0.2 0.001 0.591 0.590 11 11 no 0.076 0 0
2 98 LYS QE 210 no 60.0 85.3 0.780 0.915 0.135 7 7 yes 1.570 7 11
2 98 LYS QG 102 no 60.0 17.7 0.211 1.195 0.984 15 14 yes 1.895 5 5
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