NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623917 |
6f0y   |
34201 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6f0y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 265
_Stereo_assign_list.Swap_count 48
_Stereo_assign_list.Swap_percentage 18.1
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 9.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 56.492
_Stereo_assign_list.Total_e_high_states 845.568
_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 MET QB 154 no 70.0 100.0 0.083 0.083 0.000 17 7 no 0.013 0 0
1 3 MET QG 208 no 10.0 100.0 0.005 0.005 0.000 11 2 no 0.000 0 0
1 4 GLY QA 187 yes 100.0 100.0 0.240 0.240 0.000 14 4 no 0.000 0 0
1 5 SER QB 249 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 6 ILE QG 36 no 100.0 98.4 4.963 5.045 0.083 41 23 no 0.128 0 0
1 7 VAL QG 9 no 100.0 95.9 17.707 18.467 0.760 80 45 no 0.229 0 0
1 8 SER QB 30 yes 100.0 99.8 6.033 6.044 0.011 52 39 no 0.249 0 0
1 9 LEU QB 50 yes 100.0 97.3 0.522 0.536 0.015 34 19 no 0.144 0 0
1 9 LEU QD 1 no 100.0 97.8 31.133 31.820 0.687 103 38 no 0.281 0 0
1 10 LEU QB 121 yes 100.0 100.0 0.110 0.110 0.000 21 10 no 0.000 0 0
1 10 LEU QD 24 no 100.0 92.7 24.307 26.220 1.913 54 22 yes 1.244 2 2
1 11 GLY QA 151 no 50.0 100.0 0.063 0.063 0.000 17 5 no 0.000 0 0
1 12 ILE QG 68 no 100.0 100.0 0.635 0.635 0.000 29 18 no 0.000 0 0
1 13 LYS QB 77 no 100.0 54.7 1.254 2.293 1.040 28 18 no 0.146 0 0
1 13 LYS QD 226 no 100.0 96.8 0.269 0.278 0.009 8 8 no 0.112 0 0
1 13 LYS QG 63 yes 80.0 66.6 2.735 4.109 1.374 30 15 yes 1.458 2 6
1 14 VAL QG 21 no 90.0 88.9 20.356 22.891 2.535 58 18 yes 2.100 6 12
1 15 LEU QB 131 yes 100.0 93.1 1.275 1.370 0.095 20 11 no 0.277 0 0
1 15 LEU QD 26 no 90.0 75.4 7.713 10.230 2.517 53 20 yes 1.715 10 13
1 16 ASN QB 222 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 16 ASN QD 168 no 100.0 97.5 1.266 1.298 0.032 16 5 no 0.449 0 0
1 17 ASN QB 117 no 60.0 57.1 0.743 1.300 0.558 22 13 no 0.052 0 0
1 17 ASN QD 160 no 100.0 23.6 0.101 0.430 0.328 17 10 no 0.133 0 0
1 18 PRO QB 100 yes 90.0 98.9 1.133 1.146 0.013 24 16 no 0.318 0 0
1 18 PRO QD 248 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 18 PRO QG 192 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0
1 20 LYS QB 56 yes 90.0 72.7 2.453 3.373 0.920 32 18 no 0.832 0 3
1 20 LYS QD 240 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 20 LYS QE 84 yes 80.0 84.4 1.878 2.227 0.348 26 13 no 0.832 0 6
1 20 LYS QG 69 no 90.0 65.5 0.298 0.455 0.157 29 20 yes 1.252 1 1
1 21 PHE QB 116 yes 100.0 100.0 1.667 1.667 0.000 22 12 no 0.003 0 0
1 23 ASP QB 205 no 50.0 89.9 0.212 0.236 0.024 12 6 yes 1.350 1 2
1 24 PRO QB 147 no 90.0 32.8 0.006 0.017 0.011 18 10 no 0.281 0 0
1 24 PRO QD 141 no 10.0 100.0 0.001 0.001 0.000 19 14 no 0.000 0 0
1 24 PRO QG 174 no 20.0 100.0 0.002 0.002 0.000 16 10 no 0.000 0 0
1 25 TYR QB 118 no 100.0 98.2 0.160 0.163 0.003 22 14 no 0.118 0 0
1 26 GLU QB 251 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 26 GLU QG 241 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 27 PHE QB 247 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.052 0 0
1 28 GLU QG 139 no 90.0 67.1 0.130 0.193 0.064 19 11 no 0.000 0 0
1 29 ILE QG 181 no 100.0 100.0 0.271 0.271 0.000 15 7 no 0.000 0 0
1 31 PHE QB 99 no 100.0 99.9 2.189 2.191 0.001 24 15 no 0.000 0 0
1 32 GLU QB 75 no 80.0 68.4 0.786 1.148 0.363 28 15 no 0.297 0 0
1 32 GLU QG 225 no 60.0 48.6 0.199 0.409 0.210 8 7 no 0.598 0 1
1 33 CYS QB 49 yes 100.0 100.0 1.533 1.533 0.000 34 17 no 0.005 0 0
1 34 LEU QB 180 yes 100.0 100.0 0.364 0.364 0.000 15 7 no 0.000 0 0
1 34 LEU QD 18 no 100.0 97.0 16.188 16.695 0.507 62 28 yes 1.448 2 2
1 35 GLU QB 37 no 80.0 64.0 0.091 0.143 0.051 41 26 no 0.434 0 0
1 35 GLU QG 42 no 80.0 84.8 0.014 0.017 0.003 37 21 no 0.181 0 0
1 36 SER QB 40 yes 90.0 79.4 0.731 0.920 0.189 39 23 no 0.490 0 0
1 37 LEU QB 125 yes 100.0 97.1 0.726 0.748 0.022 21 12 no 0.289 0 0
1 37 LEU QD 2 no 100.0 98.6 32.556 33.012 0.456 95 51 no 0.308 0 0
1 38 LYS QB 159 no 40.0 4.3 0.003 0.071 0.068 17 9 no 0.347 0 0
1 38 LYS QD 221 yes 100.0 85.7 0.685 0.800 0.114 9 4 no 0.062 0 0
1 38 LYS QE 171 no 70.0 24.5 0.273 1.116 0.843 16 8 yes 1.354 6 7
1 38 LYS QG 124 yes 100.0 93.7 0.760 0.811 0.051 21 11 no 0.347 0 0
1 39 HIS QB 188 no 100.0 100.0 0.496 0.496 0.000 14 5 no 0.000 0 0
1 40 ASP QB 158 yes 90.0 87.7 0.621 0.708 0.087 17 8 no 0.331 0 0
1 41 LEU QB 106 yes 100.0 100.0 0.152 0.152 0.000 23 12 no 0.000 0 0
1 41 LEU QD 6 no 100.0 99.8 28.259 28.312 0.053 84 36 no 0.162 0 0
1 42 GLU QB 184 no 100.0 77.0 1.556 2.020 0.464 15 11 no 0.000 0 0
1 42 GLU QG 157 yes 100.0 78.2 1.187 1.517 0.330 17 8 no 0.864 0 1
1 43 TRP QB 60 no 100.0 89.1 0.834 0.936 0.102 31 21 no 0.333 0 0
1 44 LYS QB 246 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 44 LYS QD 220 no 100.0 100.0 0.000 0.000 0.000 10 10 no 0.038 0 0
1 44 LYS QE 255 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 LYS QG 53 no 50.0 5.6 0.017 0.300 0.284 33 16 yes 1.056 1 1
1 45 LEU QB 43 yes 100.0 99.2 0.580 0.585 0.005 37 25 no 0.218 0 0
1 45 LEU QD 4 no 100.0 93.4 7.966 8.526 0.560 89 46 no 0.189 0 0
1 47 TYR QB 194 no 100.0 100.0 1.670 1.670 0.000 14 10 no 0.023 0 0
1 48 VAL QG 16 no 100.0 99.2 24.535 24.721 0.186 66 28 no 0.797 0 2
1 49 GLY QA 254 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 50 SER QB 170 no 100.0 98.0 0.045 0.046 0.001 16 7 no 0.580 0 1
1 51 SER QB 200 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 52 ARG QB 167 no 60.0 28.4 0.119 0.419 0.300 16 5 yes 0.840 0 6
1 52 ARG QD 265 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 ARG QG 189 no 40.0 98.6 0.144 0.146 0.002 14 6 no 0.621 0 4
1 53 SER QB 51 no 40.0 37.1 0.082 0.221 0.139 33 14 no 0.585 0 1
1 54 LEU QB 177 no 100.0 100.0 0.005 0.005 0.000 15 4 no 0.004 0 0
1 54 LEU QD 95 no 100.0 100.0 2.757 2.757 0.000 24 11 no 0.058 0 0
1 55 ASP QB 211 no 90.0 0.5 0.000 0.001 0.001 11 5 no 0.122 0 0
1 56 HIS QB 203 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 57 ASP QB 179 no 60.0 72.1 0.184 0.255 0.071 15 7 no 0.797 0 3
1 58 GLN QB 81 no 30.0 95.4 0.008 0.008 0.000 27 18 no 0.000 0 0
1 58 GLN QE 35 no 70.0 52.2 2.077 3.979 1.903 42 23 yes 1.117 2 7
1 59 GLU QB 178 no 100.0 0.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 59 GLU QG 52 no 40.0 22.6 0.044 0.193 0.149 33 16 no 0.625 0 3
1 60 LEU QB 191 no 100.0 100.0 0.277 0.277 0.000 14 7 no 0.000 0 0
1 60 LEU QD 22 no 100.0 99.9 21.963 21.991 0.028 57 22 no 0.029 0 0
1 61 ASP QB 143 no 100.0 37.0 0.016 0.045 0.028 18 6 no 0.255 0 0
1 62 SER QB 93 yes 90.0 52.7 0.589 1.116 0.528 24 10 no 0.906 0 2
1 63 ILE QG 32 yes 100.0 100.0 0.299 0.299 0.000 43 21 no 0.000 0 0
1 64 LEU QB 212 yes 90.0 90.6 0.504 0.556 0.052 11 6 no 0.000 0 0
1 64 LEU QD 39 no 90.0 81.3 15.748 19.376 3.628 39 16 yes 2.154 6 10
1 65 VAL QG 14 no 100.0 92.9 17.522 18.871 1.349 76 32 no 0.282 0 0
1 66 GLY QA 65 yes 100.0 100.0 0.633 0.633 0.000 30 16 no 0.000 0 0
1 67 PRO QB 137 no 100.0 0.0 0.000 0.000 0.000 19 9 no 0.000 0 0
1 67 PRO QD 245 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 PRO QG 264 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 VAL QG 15 no 100.0 97.9 27.643 28.246 0.603 74 38 no 0.216 0 0
1 69 PRO QB 129 no 90.0 70.7 0.032 0.046 0.013 21 17 no 0.316 0 0
1 69 PRO QD 163 no 40.0 90.5 0.002 0.002 0.000 17 13 no 0.042 0 0
1 69 PRO QG 164 no 100.0 0.0 0.000 0.000 0.000 17 14 no 0.000 0 0
1 70 VAL QG 27 no 100.0 96.3 21.299 22.121 0.822 53 21 yes 1.162 1 2
1 71 GLY QA 126 no 100.0 100.0 0.544 0.544 0.000 21 13 no 0.000 0 0
1 72 VAL QG 41 no 100.0 88.7 15.391 17.356 1.966 37 15 no 0.347 0 0
1 73 ASN QB 198 no 100.0 91.0 0.078 0.086 0.008 13 6 no 0.157 0 0
1 73 ASN QD 133 no 100.0 98.7 2.173 2.201 0.029 20 12 no 0.206 0 0
1 74 LYS QB 72 yes 100.0 95.5 2.829 2.963 0.134 28 10 no 0.314 0 0
1 74 LYS QD 227 no 100.0 100.0 0.019 0.019 0.000 7 4 no 0.207 0 0
1 74 LYS QE 263 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 LYS QG 169 no 100.0 100.0 0.135 0.135 0.000 16 6 no 0.000 0 0
1 75 PHE QB 204 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 76 VAL QG 31 no 90.0 91.2 6.574 7.209 0.634 49 18 yes 1.291 3 6
1 77 PHE QB 85 yes 100.0 99.8 1.532 1.535 0.003 26 15 no 0.079 0 0
1 78 SER QB 71 no 40.0 55.5 0.263 0.475 0.211 28 7 no 0.281 0 0
1 80 ASP QB 232 no 40.0 100.0 0.001 0.001 0.000 6 3 no 0.000 0 0
1 81 PRO QD 219 no 80.0 100.0 0.007 0.007 0.000 10 8 no 0.000 0 0
1 81 PRO QG 162 no 100.0 0.0 0.000 0.000 0.000 17 13 no 0.000 0 0
1 82 PRO QB 183 yes 100.0 60.2 0.378 0.628 0.250 15 11 no 0.000 0 0
1 82 PRO QD 216 no 40.0 18.3 0.029 0.158 0.129 10 4 no 0.057 0 0
1 82 PRO QG 202 no 100.0 0.0 0.000 0.000 0.000 13 9 no 0.000 0 0
1 83 SER QB 34 no 50.0 6.1 0.135 2.214 2.079 42 21 yes 2.082 2 14
1 85 GLU QB 64 yes 100.0 99.2 0.259 0.261 0.002 30 16 no 0.071 0 0
1 85 GLU QG 257 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 86 LEU QB 58 no 100.0 91.7 5.022 5.476 0.454 31 14 no 0.143 0 0
1 86 LEU QD 20 no 100.0 87.7 8.543 9.743 1.200 59 35 yes 1.352 4 10
1 87 ILE QG 104 yes 100.0 100.0 0.473 0.473 0.000 23 11 no 0.000 0 0
1 88 PRO QB 197 no 100.0 100.0 0.020 0.020 0.000 13 5 no 0.280 0 0
1 88 PRO QD 190 no 10.0 100.0 0.000 0.000 0.000 14 7 no 0.000 0 0
1 88 PRO QG 223 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 90 SER QB 215 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 91 GLU QB 132 no 100.0 99.9 0.032 0.032 0.000 20 12 no 0.280 0 0
1 91 GLU QG 207 no 10.0 73.2 0.004 0.005 0.001 12 8 no 0.105 0 0
1 92 LEU QB 182 no 100.0 0.0 0.000 0.000 0.000 15 11 no 0.000 0 0
1 92 LEU QD 13 no 100.0 99.0 12.347 12.469 0.121 76 28 no 0.258 0 0
1 93 VAL QG 110 no 100.0 99.9 7.571 7.579 0.009 22 8 no 0.129 0 0
1 94 SER QB 262 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 95 VAL QG 61 no 100.0 82.9 16.387 19.758 3.371 30 12 no 0.104 0 0
1 97 VAL QG 29 no 100.0 99.2 22.547 22.725 0.178 52 18 no 0.147 0 0
1 98 ILE QG 83 no 100.0 100.0 0.768 0.768 0.000 26 12 no 0.000 0 0
1 99 LEU QB 79 no 100.0 100.0 0.038 0.038 0.000 27 16 no 0.000 0 0
1 99 LEU QD 17 no 100.0 94.9 14.925 15.720 0.795 62 23 no 0.142 0 0
1 100 LEU QB 62 no 100.0 98.6 3.001 3.044 0.043 30 14 no 0.239 0 0
1 100 LEU QD 10 no 100.0 99.4 28.562 28.722 0.160 79 35 no 0.239 0 0
1 101 SER QB 48 no 90.0 92.7 0.014 0.015 0.001 35 22 no 0.273 0 0
1 102 CYS QB 134 no 100.0 97.0 0.020 0.021 0.001 20 15 no 0.181 0 0
1 103 SER QB 74 no 20.0 8.6 0.009 0.104 0.095 28 13 no 0.611 0 2
1 104 TYR QB 210 no 100.0 100.0 0.033 0.033 0.000 11 5 no 0.308 0 0
1 105 ASP QB 166 no 80.0 100.0 0.340 0.340 0.000 16 5 no 0.032 0 0
1 106 GLY QA 230 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 107 ARG QB 153 no 80.0 83.8 0.068 0.081 0.013 17 6 no 0.571 0 1
1 107 ARG QD 217 no 30.0 68.8 0.009 0.013 0.004 10 6 no 0.000 0 0
1 108 GLU QB 237 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 108 GLU QG 70 no 70.0 99.2 1.385 1.396 0.012 29 21 no 0.273 0 0
1 109 PHE QB 136 no 30.0 77.6 0.119 0.153 0.034 19 9 no 0.319 0 0
1 110 VAL QG 3 no 100.0 99.6 23.332 23.427 0.095 94 44 no 0.316 0 0
1 111 ARG QB 33 yes 100.0 97.3 0.409 0.420 0.011 43 30 no 0.147 0 0
1 111 ARG QD 67 yes 90.0 89.1 1.088 1.220 0.133 30 22 no 0.628 0 1
1 111 ARG QG 108 yes 100.0 89.0 1.647 1.850 0.203 23 16 yes 1.050 1 2
1 112 VAL QG 11 no 100.0 99.9 33.512 33.562 0.050 79 39 no 0.203 0 0
1 113 GLY QA 90 no 100.0 100.0 0.141 0.141 0.000 25 15 no 0.000 0 0
1 114 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 23 11 no 0.000 0 0
1 115 TYR QB 175 yes 100.0 99.7 2.009 2.015 0.007 16 11 no 0.104 0 0
1 116 VAL QG 19 no 100.0 98.5 6.257 6.352 0.095 59 24 no 0.843 0 1
1 117 ASN QB 101 yes 100.0 99.9 1.663 1.665 0.002 24 18 no 0.082 0 0
1 117 ASN QD 57 yes 90.0 94.7 1.770 1.869 0.099 32 26 no 0.253 0 0
1 118 ASN QB 128 no 90.0 76.2 0.117 0.153 0.037 21 17 no 0.493 0 0
1 118 ASN QD 259 no 20.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 119 GLU QB 112 no 100.0 100.0 0.178 0.178 0.000 22 10 no 0.000 0 0
1 119 GLU QG 80 no 100.0 50.0 0.000 0.000 0.000 27 17 no 0.017 0 0
1 120 TYR QB 138 yes 100.0 100.0 0.587 0.587 0.000 19 10 no 0.000 0 0
1 121 ASP QB 172 no 50.0 9.2 0.032 0.342 0.310 16 9 no 0.887 0 5
1 122 GLU QB 55 yes 100.0 100.0 0.314 0.314 0.000 32 18 no 0.000 0 0
1 122 GLU QG 123 no 90.0 81.9 0.001 0.001 0.000 21 11 no 0.080 0 0
1 123 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 123 GLU QG 250 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 124 GLU QB 73 no 100.0 100.0 0.059 0.059 0.000 28 12 no 0.255 0 0
1 124 GLU QG 89 yes 100.0 100.0 0.470 0.470 0.000 25 13 no 0.000 0 0
1 125 LEU QB 119 no 100.0 100.0 0.411 0.411 0.000 21 8 no 0.000 0 0
1 125 LEU QD 7 no 100.0 96.8 25.184 26.026 0.842 84 43 no 0.094 0 0
1 126 ARG QB 76 no 60.0 67.4 0.071 0.105 0.034 28 18 no 0.592 0 2
1 126 ARG QD 94 no 50.0 69.0 0.128 0.186 0.058 24 11 yes 1.149 1 2
1 126 ARG QG 239 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 127 GLU QB 148 yes 90.0 92.5 0.458 0.495 0.037 18 12 no 0.609 0 1
1 127 GLU QG 59 no 80.0 99.1 0.071 0.072 0.001 31 18 no 0.414 0 0
1 128 ASN QB 92 no 100.0 100.0 1.221 1.221 0.000 25 18 no 0.000 0 0
1 128 ASN QD 54 no 40.0 14.1 0.032 0.230 0.198 33 19 no 0.102 0 0
1 129 PRO QB 161 no 100.0 74.5 0.000 0.000 0.000 17 11 no 0.025 0 0
1 129 PRO QD 87 no 30.0 100.0 0.007 0.007 0.000 26 18 no 0.000 0 0
1 129 PRO QG 213 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 130 PRO QD 243 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 130 PRO QG 111 no 100.0 99.9 1.006 1.008 0.002 22 10 no 0.068 0 0
1 132 LYS QB 114 no 80.0 53.5 0.008 0.016 0.007 22 11 no 0.196 0 0
1 132 LYS QD 218 no 70.0 77.5 1.056 1.362 0.306 10 7 yes 1.455 6 6
1 132 LYS QE 242 no 70.0 3.9 0.019 0.505 0.485 4 2 no 0.784 0 3
1 132 LYS QG 105 no 70.0 3.2 0.025 0.768 0.743 23 12 yes 1.139 3 6
1 133 VAL QG 5 no 100.0 98.8 20.288 20.543 0.255 88 43 no 0.302 0 0
1 134 GLN QB 44 no 100.0 93.9 0.480 0.512 0.031 36 23 no 0.349 0 0
1 134 GLN QE 28 no 100.0 99.6 0.345 0.346 0.002 53 26 no 0.068 0 0
1 134 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 35 16 no 0.000 0 0
1 135 VAL QG 8 no 100.0 87.9 11.240 12.783 1.543 82 35 no 0.349 0 0
1 136 ASP QB 146 no 90.0 87.1 0.009 0.011 0.001 18 10 no 0.166 0 0
1 137 HIS QB 113 yes 100.0 99.7 1.001 1.004 0.003 22 11 no 0.117 0 0
1 138 ILE QG 88 yes 100.0 100.0 2.481 2.481 0.000 25 8 no 0.000 0 0
1 139 VAL QG 23 no 100.0 93.4 50.558 54.137 3.579 55 32 no 0.887 0 5
1 140 ARG QB 96 no 60.0 79.5 0.546 0.686 0.140 24 12 yes 1.384 4 6
1 140 ARG QD 224 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 140 ARG QG 195 no 80.0 69.0 0.371 0.538 0.167 14 11 yes 1.290 1 1
1 140 ARG QH2 261 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 141 ASN QB 109 yes 100.0 100.0 0.995 0.995 0.000 23 20 no 0.000 0 0
1 141 ASN QD 176 no 100.0 99.9 0.189 0.189 0.000 16 12 no 0.031 0 0
1 142 ILE QG 156 yes 100.0 92.1 1.536 1.668 0.132 17 8 no 0.146 0 0
1 143 LEU QB 45 no 100.0 84.3 2.479 2.942 0.463 36 30 no 0.020 0 0
1 143 LEU QD 12 no 100.0 81.5 9.335 11.457 2.123 78 47 no 0.147 0 0
1 145 GLU QB 173 no 100.0 100.0 0.145 0.145 0.000 16 10 no 0.000 0 0
1 145 GLU QG 78 no 100.0 100.0 0.620 0.620 0.000 27 16 no 0.032 0 0
1 146 LYS QB 82 no 100.0 98.0 0.079 0.081 0.002 27 19 no 0.490 0 0
1 146 LYS QD 107 no 100.0 100.0 0.045 0.045 0.000 23 16 no 0.178 0 0
1 146 LYS QE 228 yes 100.0 85.8 1.029 1.198 0.170 7 5 no 0.532 0 4
1 146 LYS QG 66 no 90.0 27.0 0.463 1.716 1.252 30 22 no 0.532 0 4
1 147 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 24 14 no 0.000 0 0
1 147 PRO QD 256 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 147 PRO QG 196 yes 100.0 79.1 0.366 0.463 0.097 13 5 no 0.000 0 0
1 148 ARG QB 145 no 50.0 88.2 0.453 0.514 0.061 18 8 no 0.488 0 0
1 148 ARG QD 260 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 148 ARG QG 144 no 80.0 64.5 0.035 0.055 0.019 18 7 no 0.449 0 0
1 149 VAL QG 25 no 100.0 97.5 22.700 23.276 0.575 54 27 no 0.628 0 1
1 151 ARG QB 97 no 90.0 36.3 0.001 0.002 0.001 24 14 no 0.060 0 0
1 151 ARG QD 122 no 30.0 2.5 0.007 0.301 0.294 21 11 no 0.748 0 4
1 151 ARG QG 238 no 50.0 79.8 0.006 0.007 0.001 5 4 no 0.060 0 0
1 152 PHE QB 186 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 153 ASN QB 214 no 70.0 48.5 0.035 0.072 0.037 10 2 no 0.078 0 0
1 153 ASN QD 185 no 80.0 24.9 0.035 0.140 0.105 14 2 no 0.852 0 3
1 154 ILE QG 150 no 100.0 99.4 5.067 5.096 0.029 17 4 no 0.289 0 0
1 155 VAL QG 38 no 100.0 97.6 23.590 24.178 0.588 40 22 yes 1.185 1 1
1 156 TRP QB 152 yes 100.0 94.7 0.954 1.008 0.053 17 6 no 0.221 0 0
1 157 ASP QB 193 no 50.0 33.5 0.057 0.169 0.113 14 10 no 0.677 0 1
1 158 ASN QB 91 yes 90.0 88.6 2.167 2.445 0.278 25 16 yes 1.100 1 1
1 158 ASN QD 47 no 100.0 94.1 0.770 0.819 0.049 35 18 no 0.144 0 0
1 159 GLU QB 86 no 100.0 98.3 1.657 1.685 0.028 26 17 no 0.289 0 0
1 159 GLU QG 235 no 40.0 19.8 0.002 0.010 0.008 5 1 no 0.258 0 0
1 160 ASN QB 127 no 60.0 78.2 0.052 0.066 0.015 21 16 no 0.229 0 0
1 160 ASN QD 140 no 50.0 42.6 0.098 0.229 0.131 19 14 yes 1.020 1 1
1 161 GLU QB 120 no 30.0 37.6 0.037 0.098 0.061 21 10 no 0.336 0 0
1 161 GLU QG 229 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 163 ASP QB 165 no 100.0 100.0 0.027 0.027 0.000 16 2 no 0.317 0 0
1 164 LEU QB 102 yes 100.0 97.4 0.572 0.587 0.015 23 9 no 0.161 0 0
1 164 LEU QD 142 no 100.0 100.0 1.960 1.960 0.000 18 6 no 0.000 0 0
1 165 TYR QB 130 no 70.0 66.8 0.034 0.051 0.017 20 9 no 0.344 0 0
1 166 PRO QB 201 no 70.0 100.0 0.030 0.030 0.000 13 9 no 0.000 0 0
1 166 PRO QD 155 no 70.0 78.3 0.002 0.003 0.001 17 8 no 0.162 0 0
1 166 PRO QG 253 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 167 PRO QB 199 no 100.0 99.9 0.056 0.056 0.000 13 8 no 0.364 0 0
1 167 PRO QD 149 no 50.0 84.3 0.087 0.103 0.016 18 13 no 0.665 0 1
1 167 PRO QG 252 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 GLU QB 233 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 168 GLU QG 258 no 10.0 54.9 0.000 0.001 0.000 1 0 no 0.057 0 0
1 169 GLN QB 209 no 30.0 69.3 0.015 0.022 0.007 11 5 no 0.262 0 0
1 169 GLN QE 236 no 10.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 170 PRO QB 206 no 40.0 97.9 0.015 0.015 0.000 12 7 no 0.025 0 0
1 170 PRO QD 135 no 60.0 85.5 0.043 0.051 0.007 19 9 no 0.262 0 0
1 170 PRO QG 244 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.025 0 0
1 171 GLY QA 234 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 172 VAL QG 231 no 70.0 83.6 1.346 1.610 0.264 6 2 yes 1.132 1 4
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