NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
557696 |
2lyk   |
17893 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 254
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 5.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 56.546
_Stereo_assign_list.Total_e_high_states 539.986
_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 250 no 25.0 81.0 0.007 0.009 0.002 2 1 no 0.086 0 0
1 1 MET QG 224 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 ILE QG 86 no 100.0 100.0 2.146 2.146 0.000 13 6 no 0.064 0 0
1 3 ILE QG 102 no 100.0 99.7 0.217 0.217 0.001 12 5 no 0.077 0 0
1 4 ASN QB 230 no 5.0 93.6 0.109 0.116 0.007 4 1 no 0.000 0 0
1 4 ASN QD 112 no 90.0 10.6 0.002 0.015 0.013 11 2 no 0.233 0 0
1 5 ASN QB 152 no 100.0 98.8 0.402 0.407 0.005 10 5 no 0.147 0 0
1 5 ASN QD 80 no 100.0 99.4 0.418 0.421 0.002 14 9 no 0.115 0 0
1 6 LEU QB 140 no 95.0 99.6 1.434 1.441 0.006 11 7 no 0.146 0 0
1 6 LEU QD 40 no 100.0 0.0 0.000 0.010 0.010 16 10 no 0.214 0 0
1 7 LYS QB 204 no 95.0 100.0 0.490 0.490 0.000 6 3 no 0.032 0 0
1 7 LYS QD 172 no 80.0 100.0 2.340 2.341 0.001 8 2 no 0.104 0 0
1 7 LYS QE 248 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 7 LYS QG 130 no 100.0 99.2 0.705 0.711 0.005 11 5 no 0.146 0 0
1 8 LEU QB 104 no 35.0 86.5 0.007 0.009 0.001 12 6 no 0.146 0 0
1 8 LEU QD 38 no 100.0 99.9 11.282 11.295 0.013 16 7 no 0.184 0 0
1 9 ILE QG 196 no 100.0 100.0 0.001 0.001 0.000 7 4 no 0.132 0 0
1 10 ARG QB 54 no 95.0 99.4 0.716 0.721 0.005 15 9 no 0.123 0 0
1 10 ARG QD 64 no 100.0 99.0 2.162 2.183 0.021 14 5 no 0.339 0 0
1 10 ARG QG 34 no 65.0 99.3 0.292 0.293 0.002 17 5 no 0.154 0 0
1 11 GLU QB 223 no 100.0 100.0 0.204 0.204 0.000 4 0 no 0.000 0 0
1 11 GLU QG 176 no 100.0 99.3 2.167 2.182 0.015 8 3 no 0.245 0 0
1 12 LYS QB 58 no 95.0 99.9 1.586 1.588 0.002 14 2 no 0.134 0 0
1 12 LYS QD 238 no 90.0 99.9 0.971 0.972 0.001 4 3 no 0.132 0 0
1 12 LYS QE 252 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 13 LYS QB 236 no 100.0 99.8 0.783 0.784 0.001 4 2 no 0.126 0 0
1 13 LYS QD 166 no 100.0 99.4 2.203 2.215 0.013 8 1 no 0.257 0 0
1 13 LYS QE 94 no 100.0 99.4 0.769 0.773 0.004 13 8 no 0.150 0 0
1 13 LYS QG 158 no 55.0 61.4 0.026 0.043 0.017 9 4 no 0.216 0 0
1 14 LYS QB 171 no 10.0 100.0 0.011 0.011 0.000 8 2 no 0.000 0 0
1 14 LYS QD 150 no 100.0 78.1 0.002 0.003 0.001 10 4 no 0.126 0 0
1 14 LYS QE 247 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QG 170 no 100.0 100.0 0.118 0.118 0.000 8 2 no 0.000 0 0
1 15 ILE QG 98 no 85.0 98.6 1.126 1.142 0.016 12 4 no 0.270 0 0
1 16 SER QB 246 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QB 30 no 100.0 99.2 1.783 1.796 0.014 18 7 no 0.172 0 0
1 17 GLN QE 138 no 35.0 99.9 0.509 0.510 0.001 11 6 no 0.081 0 0
1 17 GLN QG 122 no 65.0 95.2 0.320 0.336 0.016 11 4 no 0.302 0 0
1 18 SER QB 235 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 19 GLU QB 208 no 50.0 92.9 0.078 0.083 0.006 5 1 no 0.248 0 0
1 19 GLU QG 68 no 90.0 94.5 0.617 0.653 0.036 14 6 no 0.284 0 0
1 20 LEU QB 63 no 100.0 99.0 0.643 0.650 0.007 14 5 no 0.275 0 0
1 20 LEU QD 6 no 100.0 98.0 13.471 13.741 0.270 31 13 no 0.284 0 0
1 23 LEU QB 162 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.047 0 0
1 23 LEU QD 32 no 100.0 77.7 2.999 3.861 0.862 18 10 no 0.239 0 0
1 24 LEU QB 129 no 25.0 98.0 0.029 0.030 0.001 11 5 no 0.076 0 0
1 24 LEU QD 8 no 100.0 97.7 14.502 14.849 0.347 31 14 no 0.233 0 0
1 25 GLU QB 229 no 45.0 100.0 0.006 0.006 0.000 4 1 no 0.000 0 0
1 25 GLU QG 222 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 14 no 100.0 99.7 4.697 4.709 0.012 24 8 no 0.252 0 0
1 27 SER QB 154 no 55.0 96.0 0.207 0.216 0.009 10 6 no 0.295 0 0
1 28 ARG QB 52 no 55.0 90.5 0.129 0.143 0.014 15 8 no 0.295 0 0
1 28 ARG QD 106 no 55.0 99.0 0.190 0.192 0.002 12 8 no 0.187 0 0
1 28 ARG QG 137 no 60.0 99.0 1.402 1.417 0.015 11 6 no 0.302 0 0
1 29 GLN QB 85 no 90.0 99.1 0.034 0.034 0.000 13 6 no 0.056 0 0
1 29 GLN QE 93 no 100.0 99.8 3.435 3.443 0.008 13 8 no 0.165 0 0
1 29 GLN QG 51 no 80.0 98.7 0.415 0.421 0.006 15 8 no 0.230 0 0
1 31 ILE QG 12 no 100.0 99.3 0.904 0.910 0.007 25 9 no 0.139 0 0
1 32 ASN QB 198 no 90.0 99.2 0.007 0.007 0.000 6 1 no 0.032 0 0
1 32 ASN QD 22 no 80.0 98.8 0.602 0.609 0.007 20 10 no 0.166 0 0
1 33 GLY QA 82 no 80.0 99.2 0.846 0.853 0.007 14 10 no 0.515 0 1
1 34 ILE QG 182 no 100.0 91.1 2.229 2.447 0.218 8 4 no 0.124 0 0
1 35 GLU QB 136 no 100.0 99.3 2.075 2.090 0.015 11 6 no 0.337 0 0
1 35 GLU QG 16 no 100.0 98.7 2.561 2.593 0.032 23 10 no 0.251 0 0
1 36 LYS QB 212 no 50.0 96.1 0.156 0.163 0.006 5 2 no 0.268 0 0
1 36 LYS QD 181 no 100.0 99.0 1.294 1.307 0.013 8 4 no 0.227 0 0
1 36 LYS QE 186 no 100.0 98.4 0.682 0.692 0.011 8 5 no 0.283 0 0
1 36 LYS QG 180 no 50.0 95.0 0.430 0.452 0.023 8 4 no 0.278 0 0
1 37 ASN QB 194 no 10.0 77.4 0.012 0.016 0.004 7 3 no 0.268 0 0
1 37 ASN QD 70 no 65.0 94.7 0.538 0.568 0.030 14 7 no 0.278 0 0
1 38 LYS QB 108 no 90.0 91.5 1.410 1.541 0.132 12 9 no 0.224 0 0
1 38 LYS QD 110 yes 80.0 10.9 0.101 0.926 0.826 12 10 yes 2.656 2 5
1 38 LYS QE 188 no 70.0 18.2 0.167 0.917 0.750 8 7 no 0.179 0 0
1 38 LYS QG 90 no 60.0 27.4 0.285 1.041 0.756 13 7 yes 2.515 3 4
1 39 TYR QB 240 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 39 TYR QD 50 no 90.0 94.1 17.515 18.613 1.098 15 8 yes 1.770 10 16
1 39 TYR QE 135 no 90.0 86.5 13.478 15.584 2.106 11 6 yes 2.808 4 11
1 40 ASN QB 149 no 90.0 99.0 0.294 0.297 0.003 10 4 no 0.124 0 0
1 40 ASN QD 121 no 90.0 30.6 0.468 1.531 1.063 11 4 no 0.449 0 0
1 41 PRO QB 60 no 100.0 99.8 0.857 0.858 0.002 14 4 no 0.143 0 0
1 41 PRO QD 145 no 75.0 99.8 0.095 0.096 0.000 10 3 no 0.044 0 0
1 41 PRO QG 165 no 25.0 44.2 0.001 0.002 0.001 8 1 no 0.086 0 0
1 42 SER QB 207 no 10.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 43 LEU QB 120 no 95.0 99.7 0.894 0.897 0.003 11 4 no 0.156 0 0
1 43 LEU QD 67 no 0.0 0.0 0.000 0.016 0.016 14 6 no 0.284 0 0
1 44 GLN QB 76 no 100.0 98.6 2.871 2.912 0.041 14 8 no 0.294 0 0
1 44 GLN QE 75 no 100.0 97.7 0.812 0.832 0.020 14 8 no 0.211 0 0
1 44 GLN QG 185 no 100.0 99.9 1.227 1.227 0.001 8 5 no 0.096 0 0
1 45 LEU QB 221 no 100.0 100.0 0.012 0.012 0.000 4 0 no 0.179 0 0
1 45 LEU QD 18 no 100.0 99.9 7.864 7.873 0.008 21 9 no 0.158 0 0
1 47 LEU QB 44 no 100.0 99.6 0.860 0.864 0.004 15 6 no 0.143 0 0
1 47 LEU QD 4 no 100.0 99.9 3.831 3.837 0.005 32 12 no 0.199 0 0
1 48 LYS QB 234 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 LYS QD 89 no 100.0 97.5 0.505 0.517 0.013 13 7 no 0.204 0 0
1 48 LYS QE 96 no 100.0 98.9 0.911 0.921 0.011 13 10 no 0.233 0 0
1 48 LYS QG 46 no 100.0 99.7 0.421 0.422 0.001 15 7 no 0.085 0 0
1 49 ILE QG 203 no 100.0 100.0 1.225 1.225 0.000 6 3 no 0.013 0 0
1 51 TYR QB 220 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 TYR QD 200 yes 100.0 100.0 13.715 13.715 0.000 6 2 no 0.015 0 0
1 52 TYR QB 56 no 100.0 42.9 2.280 5.319 3.039 15 10 no 0.042 0 0
1 52 TYR QD 128 yes 100.0 65.9 15.818 24.015 8.196 11 5 no 0.093 0 0
1 52 TYR QE 214 yes 100.0 99.9 0.806 0.807 0.001 5 4 no 0.089 0 0
1 53 LEU QB 101 no 100.0 91.9 0.091 0.099 0.008 12 5 no 0.226 0 0
1 53 LEU QD 10 no 100.0 99.7 1.488 1.492 0.004 30 11 no 0.155 0 0
1 54 ASN QB 175 no 70.0 24.5 0.002 0.008 0.006 8 3 no 0.226 0 0
1 54 ASN QD 211 no 100.0 99.9 0.878 0.879 0.001 5 2 no 0.057 0 0
1 56 PRO QB 193 no 80.0 98.0 0.951 0.971 0.020 7 3 no 0.250 0 0
1 56 PRO QD 228 no 10.0 98.2 0.004 0.004 0.000 4 1 no 0.037 0 0
1 56 PRO QG 245 no 60.0 100.0 0.376 0.376 0.000 2 0 no 0.037 0 0
1 57 LEU QB 160 no 100.0 100.0 0.329 0.329 0.000 9 5 no 0.014 0 0
1 57 LEU QD 3 no 100.0 69.5 8.915 12.819 3.903 32 12 yes 1.654 1 2
1 58 GLU QB 192 no 75.0 100.0 0.316 0.316 0.000 7 3 no 0.000 0 0
1 58 GLU QG 74 no 100.0 99.1 3.657 3.691 0.034 14 8 no 0.324 0 0
1 59 ASP QB 116 no 95.0 96.2 1.002 1.041 0.039 11 3 no 0.305 0 0
1 60 ILE QG 42 no 95.0 98.6 0.346 0.351 0.005 15 4 no 0.115 0 0
1 61 PHE QB 142 no 100.0 98.5 0.116 0.117 0.002 10 2 no 0.176 0 0
1 61 PHE QD 20 yes 95.0 94.2 26.569 28.207 1.637 20 7 yes 3.303 5 10
1 61 PHE QE 115 yes 95.0 93.1 13.578 14.577 0.999 11 3 yes 3.170 3 4
1 62 GLN QB 156 no 100.0 99.2 0.788 0.795 0.007 9 2 no 0.194 0 0
1 62 GLN QE 36 no 75.0 98.9 0.629 0.636 0.007 17 7 no 0.223 0 0
1 62 GLN QG 28 no 100.0 98.8 1.298 1.314 0.015 19 10 no 0.222 0 0
1 63 TRP QB 79 no 100.0 99.1 1.716 1.731 0.015 14 9 no 0.291 0 0
1 64 GLN QB 127 no 100.0 98.9 2.420 2.446 0.026 11 5 no 0.257 0 0
1 64 GLN QE 26 no 100.0 99.7 3.117 3.127 0.010 19 9 no 0.222 0 0
1 64 GLN QG 24 no 100.0 99.7 0.877 0.879 0.002 19 6 no 0.100 0 0
1 65 PRO QB 254 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 1 MET QB 249 no 15.0 37.5 0.001 0.001 0.001 2 1 no 0.113 0 0
2 1 MET QG 219 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 2 ILE QG 84 no 100.0 100.0 1.894 1.895 0.000 13 6 no 0.049 0 0
2 3 ILE QG 100 no 100.0 99.9 0.216 0.217 0.000 12 5 no 0.049 0 0
2 4 ASN QB 227 no 15.0 81.6 0.419 0.514 0.095 4 1 no 0.000 0 0
2 4 ASN QD 111 no 90.0 16.3 0.003 0.021 0.017 11 2 no 0.301 0 0
2 5 ASN QB 151 no 100.0 98.7 0.287 0.291 0.004 10 5 no 0.119 0 0
2 5 ASN QD 78 no 100.0 99.3 0.495 0.498 0.003 14 9 no 0.177 0 0
2 6 LEU QB 139 no 95.0 99.2 1.457 1.469 0.012 11 7 no 0.247 0 0
2 6 LEU QD 39 no 100.0 0.0 0.000 0.006 0.006 16 10 no 0.145 0 0
2 7 LYS QB 202 no 75.0 100.0 0.363 0.363 0.000 6 3 no 0.020 0 0
2 7 LYS QD 169 no 80.0 99.7 1.497 1.500 0.004 8 2 no 0.142 0 0
2 7 LYS QE 244 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 LYS QG 126 no 100.0 99.5 0.544 0.546 0.003 11 5 no 0.115 0 0
2 8 LEU QB 103 no 45.0 99.9 0.019 0.019 0.000 12 6 no 0.023 0 0
2 8 LEU QD 37 no 100.0 99.8 10.604 10.622 0.018 16 7 no 0.209 0 0
2 9 ILE QG 195 no 5.0 54.8 0.002 0.003 0.001 7 4 no 0.111 0 0
2 10 ARG QB 53 no 100.0 99.8 1.674 1.678 0.004 15 9 no 0.129 0 0
2 10 ARG QD 62 no 95.0 95.4 2.100 2.201 0.101 14 5 no 0.752 0 4
2 10 ARG QG 33 no 85.0 99.1 0.387 0.390 0.003 17 5 no 0.209 0 0
2 11 GLU QB 218 no 100.0 100.0 0.237 0.237 0.000 4 0 no 0.000 0 0
2 11 GLU QG 174 no 100.0 99.2 2.031 2.048 0.016 8 3 no 0.227 0 0
2 12 LYS QB 57 no 85.0 99.9 1.574 1.576 0.002 14 2 no 0.099 0 0
2 12 LYS QD 237 no 100.0 99.9 1.168 1.170 0.001 4 3 no 0.111 0 0
2 12 LYS QE 251 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 12 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
2 13 LYS QB 233 no 100.0 99.9 0.595 0.596 0.001 4 2 no 0.104 0 0
2 13 LYS QD 164 no 100.0 99.8 2.119 2.122 0.003 8 1 no 0.167 0 0
2 13 LYS QE 92 no 100.0 99.6 0.663 0.665 0.003 13 8 no 0.107 0 0
2 13 LYS QG 157 no 35.0 40.0 0.009 0.023 0.014 9 4 no 0.222 0 0
2 14 LYS QB 168 no 5.0 100.0 0.002 0.002 0.000 8 2 no 0.000 0 0
2 14 LYS QD 148 no 100.0 54.7 0.001 0.001 0.001 10 4 no 0.100 0 0
2 14 LYS QE 243 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 LYS QG 167 no 100.0 100.0 0.087 0.087 0.000 8 2 no 0.000 0 0
2 15 ILE QG 97 no 95.0 99.4 1.022 1.028 0.006 12 4 no 0.311 0 0
2 16 SER QB 242 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 GLN QB 29 no 100.0 99.3 1.873 1.886 0.013 18 7 no 0.284 0 0
2 17 GLN QE 134 no 35.0 99.5 0.325 0.326 0.002 11 6 no 0.109 0 0
2 17 GLN QG 119 no 55.0 94.9 0.145 0.153 0.008 11 4 no 0.196 0 0
2 18 SER QB 232 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 19 GLU QB 206 no 55.0 92.4 0.088 0.096 0.007 5 1 no 0.230 0 0
2 19 GLU QG 66 no 80.0 93.4 0.487 0.522 0.034 14 6 no 0.311 0 0
2 20 LEU QB 61 no 100.0 98.6 0.519 0.526 0.007 14 5 no 0.255 0 0
2 20 LEU QD 5 no 100.0 98.4 13.645 13.869 0.224 31 13 no 0.256 0 0
2 23 LEU QB 161 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
2 23 LEU QD 31 no 100.0 75.3 3.113 4.137 1.024 18 10 no 0.215 0 0
2 24 LEU QB 125 no 10.0 46.1 0.000 0.001 0.000 11 5 no 0.055 0 0
2 24 LEU QD 7 no 100.0 97.9 13.422 13.712 0.290 31 14 no 0.286 0 0
2 25 GLU QB 226 no 45.0 100.0 0.004 0.004 0.000 4 1 no 0.000 0 0
2 25 GLU QG 217 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 26 VAL QG 13 no 100.0 99.6 5.022 5.041 0.019 24 8 no 0.263 0 0
2 27 SER QB 153 no 55.0 98.7 0.161 0.164 0.002 10 6 no 0.152 0 0
2 28 ARG QB 49 no 60.0 94.8 0.121 0.127 0.007 15 8 no 0.159 0 0
2 28 ARG QD 105 no 50.0 98.7 0.323 0.327 0.004 12 8 no 0.254 0 0
2 28 ARG QG 133 no 60.0 99.2 1.448 1.460 0.012 11 6 no 0.211 0 0
2 29 GLN QB 83 no 90.0 96.9 0.039 0.040 0.001 13 6 no 0.096 0 0
2 29 GLN QE 91 no 100.0 99.7 3.129 3.138 0.008 13 8 no 0.194 0 0
2 29 GLN QG 48 no 95.0 96.8 0.347 0.358 0.012 15 8 no 0.263 0 0
2 31 ILE QG 11 no 100.0 99.4 0.720 0.725 0.005 25 9 no 0.131 0 0
2 32 ASN QB 197 no 90.0 98.8 0.007 0.007 0.000 6 1 no 0.035 0 0
2 32 ASN QD 21 no 65.0 97.6 0.443 0.454 0.011 20 10 no 0.211 0 0
2 33 GLY QA 81 no 95.0 98.8 0.653 0.661 0.008 14 10 no 0.481 0 0
2 34 ILE QG 179 no 100.0 86.0 2.224 2.585 0.361 8 4 no 0.166 0 0
2 35 GLU QB 132 no 100.0 97.6 1.820 1.866 0.046 11 6 no 0.524 0 1
2 35 GLU QG 15 no 100.0 98.6 2.670 2.707 0.037 23 10 no 0.284 0 0
2 36 LYS QB 210 no 40.0 95.9 0.074 0.078 0.003 5 2 no 0.190 0 0
2 36 LYS QD 178 no 95.0 98.8 1.454 1.472 0.018 8 4 no 0.223 0 0
2 36 LYS QE 184 no 90.0 98.8 0.583 0.590 0.007 8 5 no 0.224 0 0
2 36 LYS QG 177 no 50.0 94.8 0.335 0.354 0.018 8 4 no 0.283 0 0
2 37 ASN QB 191 no 15.0 100.0 0.013 0.013 0.000 7 3 no 0.000 0 0
2 37 ASN QD 69 no 60.0 97.0 0.821 0.846 0.025 14 7 no 0.283 0 0
2 38 LYS QB 107 no 85.0 76.8 0.323 0.421 0.098 12 9 no 0.243 0 0
2 38 LYS QD 109 yes 90.0 34.2 0.197 0.577 0.380 12 10 yes 1.813 1 1
2 38 LYS QE 187 no 80.0 33.0 0.156 0.473 0.317 8 7 no 0.190 0 0
2 38 LYS QG 88 no 50.0 11.1 0.078 0.703 0.625 13 7 yes 2.371 2 2
2 39 TYR QB 239 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 39 TYR QD 47 no 95.0 94.3 16.556 17.551 0.995 15 8 yes 2.037 7 10
2 39 TYR QE 131 no 95.0 93.1 16.304 17.507 1.203 11 6 yes 2.483 6 7
2 40 ASN QB 147 no 90.0 98.8 0.294 0.298 0.003 10 4 no 0.166 0 0
2 40 ASN QD 118 no 90.0 22.3 0.491 2.200 1.709 11 4 no 0.135 0 0
2 41 PRO QB 59 no 100.0 99.8 0.819 0.821 0.001 14 4 no 0.087 0 0
2 41 PRO QD 143 no 80.0 97.8 0.162 0.166 0.004 10 3 no 0.135 0 0
2 41 PRO QG 163 no 30.0 26.2 0.001 0.002 0.002 8 1 no 0.143 0 0
2 42 SER QB 205 no 5.0 98.8 0.000 0.000 0.000 5 1 no 0.009 0 0
2 43 LEU QB 117 no 95.0 99.5 0.982 0.987 0.005 11 4 no 0.177 0 0
2 43 LEU QD 65 no 100.0 0.0 0.000 0.008 0.008 14 6 no 0.242 0 0
2 44 GLN QB 73 no 100.0 98.5 3.146 3.194 0.048 14 8 no 0.351 0 0
2 44 GLN QE 72 no 100.0 98.2 0.936 0.953 0.017 14 8 no 0.191 0 0
2 44 GLN QG 183 no 100.0 99.9 1.230 1.232 0.002 8 5 no 0.138 0 0
2 45 LEU QB 216 no 100.0 100.0 0.012 0.012 0.000 4 0 no 0.180 0 0
2 45 LEU QD 17 no 100.0 99.9 7.843 7.852 0.009 21 9 no 0.206 0 0
2 47 LEU QB 43 no 100.0 99.7 0.882 0.885 0.002 15 6 no 0.124 0 0
2 47 LEU QD 2 no 100.0 99.9 4.004 4.009 0.005 32 12 no 0.194 0 0
2 48 LYS QB 231 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.019 0 0
2 48 LYS QD 87 no 100.0 97.8 0.688 0.704 0.016 13 7 no 0.291 0 0
2 48 LYS QE 95 no 100.0 99.0 1.073 1.084 0.011 13 10 no 0.280 0 0
2 48 LYS QG 45 no 100.0 99.4 0.391 0.393 0.002 15 7 no 0.136 0 0
2 49 ILE QG 201 no 100.0 100.0 1.335 1.336 0.000 6 3 no 0.051 0 0
2 51 TYR QB 215 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 51 TYR QD 199 yes 100.0 100.0 12.306 12.307 0.000 6 2 no 0.053 0 0
2 52 TYR QB 55 no 100.0 40.3 2.008 4.987 2.980 15 10 no 0.055 0 0
2 52 TYR QD 124 yes 100.0 68.6 15.486 22.561 7.074 11 5 no 0.090 0 0
2 52 TYR QE 213 yes 100.0 99.7 0.938 0.941 0.003 5 4 no 0.140 0 0
2 53 LEU QB 99 no 100.0 98.4 0.084 0.085 0.001 12 5 no 0.107 0 0
2 53 LEU QD 9 no 100.0 99.9 1.746 1.749 0.003 30 11 no 0.100 0 0
2 54 ASN QB 173 no 75.0 92.1 0.008 0.008 0.001 8 3 no 0.066 0 0
2 54 ASN QD 209 no 100.0 99.5 1.351 1.359 0.007 5 2 no 0.230 0 0
2 56 PRO QB 190 no 65.0 93.3 0.482 0.517 0.035 7 3 no 0.324 0 0
2 56 PRO QD 225 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 56 PRO QG 241 no 85.0 99.7 0.717 0.719 0.002 2 0 no 0.120 0 0
2 57 LEU QB 159 no 100.0 100.0 0.300 0.300 0.000 9 5 no 0.017 0 0
2 57 LEU QD 1 no 100.0 72.6 8.773 12.091 3.318 32 12 yes 2.519 4 6
2 58 GLU QB 189 no 60.0 100.0 0.118 0.118 0.000 7 3 no 0.000 0 0
2 58 GLU QG 71 no 100.0 99.3 3.269 3.291 0.022 14 8 no 0.250 0 0
2 59 ASP QB 114 no 100.0 97.1 1.147 1.181 0.034 11 3 no 0.249 0 0
2 60 ILE QG 41 no 100.0 98.0 0.286 0.292 0.006 15 4 no 0.144 0 0
2 61 PHE QB 141 no 85.0 98.5 0.161 0.163 0.002 10 2 no 0.200 0 0
2 61 PHE QD 19 yes 85.0 78.8 19.407 24.615 5.208 20 7 yes 3.088 17 32
2 61 PHE QE 113 yes 85.0 79.2 10.569 13.347 2.778 11 3 yes 3.292 11 13
2 62 GLN QB 155 no 100.0 99.4 0.724 0.729 0.004 9 2 no 0.139 0 0
2 62 GLN QE 35 no 80.0 99.5 0.728 0.732 0.004 17 7 no 0.139 0 0
2 62 GLN QG 27 no 100.0 98.7 1.567 1.587 0.020 19 10 no 0.259 0 0
2 63 TRP QB 77 no 100.0 99.1 1.397 1.409 0.012 14 9 no 0.204 0 0
2 64 GLN QB 123 no 100.0 99.0 2.301 2.325 0.023 11 5 no 0.232 0 0
2 64 GLN QE 25 no 100.0 99.4 2.732 2.749 0.017 19 9 no 0.259 0 0
2 64 GLN QG 23 no 100.0 100.0 0.741 0.742 0.000 19 6 no 0.051 0 0
2 65 PRO QB 253 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
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