NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
525976 |
2l7n   |
17363 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 216
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 13.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 25.426
_Stereo_assign_list.Total_e_high_states 293.123
_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 ASP QB 174 no 35.0 100.0 0.051 0.051 0.000 5 1 no 0.020 0 0
1 4 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 4 PRO QD 178 no 5.0 99.8 0.011 0.011 0.000 5 5 no 0.020 0 0
1 4 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 5 PHE QB 145 no 40.0 36.2 0.013 0.036 0.023 8 0 no 0.350 0 0
1 7 GLY QA 190 no 10.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 8 PRO QB 144 no 30.0 100.0 0.016 0.016 0.000 9 6 no 0.000 0 0
1 8 PRO QD 132 no 40.0 78.1 0.021 0.026 0.006 10 7 no 0.314 0 0
1 8 PRO QG 176 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 9 LEU QB 149 no 80.0 7.1 0.003 0.044 0.041 8 4 no 0.740 0 2
1 9 LEU QD 140 no 70.0 72.2 0.111 0.154 0.043 9 4 no 0.695 0 1
1 10 GLU QB 195 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 10 GLU QG 188 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 MET QB 74 no 85.0 99.3 0.188 0.189 0.001 14 5 no 0.167 0 0
1 11 MET QG 76 no 100.0 99.9 0.168 0.168 0.000 14 6 no 0.039 0 0
1 12 ASP QB 159 yes 90.0 95.0 0.115 0.121 0.006 7 2 no 0.297 0 0
1 13 SER QB 164 no 60.0 86.9 0.017 0.019 0.003 7 4 no 0.158 0 0
1 15 LEU QB 40 no 100.0 97.9 4.100 4.190 0.089 18 7 no 0.915 0 2
1 15 LEU QD 4 no 95.0 98.5 5.350 5.430 0.080 41 24 no 0.792 0 3
1 16 SER QB 193 no 90.0 67.5 0.462 0.684 0.222 3 2 no 0.943 0 6
1 17 VAL QG 108 no 75.0 62.7 0.187 0.299 0.111 11 3 no 0.943 0 2
1 18 VAL QG 55 no 85.0 95.0 4.399 4.630 0.232 16 14 no 0.967 0 6
1 19 GLN QB 38 no 100.0 98.5 2.149 2.182 0.034 19 11 no 0.805 0 1
1 19 GLN QE 95 no 100.0 99.7 0.506 0.507 0.002 13 10 no 0.114 0 0
1 19 GLN QG 23 no 90.0 98.7 0.184 0.187 0.002 23 16 no 0.122 0 0
1 20 ASN QB 49 no 95.0 83.8 0.512 0.611 0.099 16 4 yes 1.209 1 2
1 20 ASN QD 65 no 95.0 55.2 0.044 0.080 0.036 15 6 no 0.805 0 1
1 21 LEU QB 72 no 25.0 100.0 0.013 0.013 0.000 14 4 no 0.006 0 0
1 21 LEU QD 15 no 95.0 92.8 5.072 5.468 0.396 30 17 yes 1.740 1 10
1 22 GLU QB 148 no 5.0 60.8 0.071 0.117 0.046 8 3 no 0.278 0 0
1 22 GLU QG 47 no 100.0 99.9 0.904 0.906 0.001 17 10 no 0.129 0 0
1 23 LYS QG 67 no 90.0 100.0 0.433 0.433 0.000 15 7 no 0.021 0 0
1 24 ASP QB 64 no 90.0 62.4 0.248 0.398 0.149 15 5 no 0.454 0 0
1 25 LEU QB 44 no 100.0 91.1 3.145 3.454 0.309 17 5 yes 1.103 1 8
1 25 LEU QD 22 no 95.0 94.1 10.659 11.329 0.670 24 12 yes 2.250 4 7
1 26 GLN QB 107 no 95.0 94.4 1.294 1.372 0.077 11 2 yes 1.129 1 2
1 26 GLN QG 192 no 40.0 61.4 0.229 0.372 0.144 3 2 no 0.736 0 10
1 27 GLU QB 88 no 100.0 100.0 1.038 1.038 0.000 13 5 no 0.000 0 0
1 27 GLU QG 111 no 45.0 51.4 0.393 0.764 0.371 11 4 yes 0.838 0 13
1 28 ILE QG 96 no 100.0 99.1 0.040 0.040 0.000 12 2 no 0.076 0 0
1 29 LYS QE 172 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 29 LYS QG 113 no 25.0 86.5 0.054 0.062 0.008 11 5 no 0.297 0 0
1 33 ARG QB 106 no 100.0 99.5 0.429 0.431 0.002 11 2 no 0.178 0 0
1 33 ARG QG 61 no 70.0 26.8 0.017 0.063 0.046 15 4 no 0.634 0 1
1 34 ASP QB 36 no 50.0 80.7 0.490 0.607 0.117 19 6 no 0.723 0 5
1 35 GLY QA 206 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 LYS QB 39 no 100.0 99.7 0.228 0.229 0.001 18 5 no 0.103 0 0
1 36 LYS QD 184 no 65.0 22.9 0.038 0.164 0.126 4 2 no 0.808 0 5
1 36 LYS QG 26 no 90.0 76.4 0.085 0.111 0.026 22 10 no 0.723 0 1
1 37 LEU QB 29 no 100.0 98.9 0.828 0.837 0.009 21 8 no 0.210 0 0
1 37 LEU QD 11 no 80.0 49.3 1.162 2.356 1.194 31 7 yes 1.652 9 20
1 38 LYS QB 94 no 85.0 69.5 0.257 0.370 0.113 13 9 no 0.872 0 2
1 38 LYS QD 153 no 75.0 42.8 0.044 0.102 0.058 8 6 no 0.906 0 3
1 38 LYS QG 92 no 60.0 72.7 0.044 0.061 0.017 13 7 no 0.722 0 2
1 39 PRO QB 162 no 95.0 99.5 0.638 0.641 0.003 7 3 no 0.136 0 0
1 39 PRO QD 152 no 100.0 77.6 3.725 4.799 1.074 8 6 no 0.906 0 2
1 39 PRO QG 166 no 50.0 98.5 0.030 0.030 0.000 7 5 no 0.071 0 0
1 40 LEU QB 124 no 85.0 85.3 0.379 0.444 0.065 10 2 no 0.584 0 1
1 40 LEU QD 115 no 70.0 58.0 2.108 3.637 1.529 11 6 yes 2.799 10 15
1 41 PRO QB 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLY QA 182 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QB 158 no 20.0 90.6 0.011 0.012 0.001 7 2 no 0.094 0 0
1 43 GLU QG 147 no 65.0 59.5 0.047 0.078 0.032 8 2 no 0.537 0 2
1 45 MET QB 187 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 MET QG 59 no 80.0 66.7 0.043 0.064 0.021 15 3 no 0.290 0 0
1 46 GLU QB 131 no 60.0 31.6 0.016 0.050 0.034 10 6 no 0.352 0 0
1 46 GLU QG 128 no 75.0 80.8 0.048 0.059 0.011 10 5 no 0.443 0 0
1 47 LYS QB 181 no 60.0 94.4 0.975 1.033 0.057 4 0 no 0.655 0 3
1 47 LYS QD 205 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 LYS QE 204 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 LYS QG 139 no 10.0 100.0 0.004 0.004 0.000 9 4 no 0.000 0 0
1 48 CYS QB 126 no 10.0 95.6 0.007 0.008 0.000 10 3 no 0.079 0 0
1 50 GLN QG 103 no 80.0 93.8 0.140 0.150 0.009 12 7 no 0.294 0 0
1 51 ASP QB 97 no 80.0 37.1 0.006 0.015 0.010 12 3 no 0.527 0 1
1 52 LEU QB 19 no 100.0 99.8 1.055 1.057 0.002 25 10 no 0.078 0 0
1 52 LEU QD 20 no 85.0 74.6 7.090 9.505 2.415 25 13 yes 2.230 12 24
1 53 GLY QA 90 no 100.0 99.3 0.285 0.287 0.002 13 6 no 0.000 0 0
1 54 ASN QB 110 no 100.0 100.0 0.008 0.008 0.000 11 4 no 0.000 0 0
1 54 ASN QD 78 no 85.0 97.8 0.391 0.400 0.009 14 8 no 0.294 0 0
1 55 SER QB 41 no 45.0 70.1 0.037 0.053 0.016 18 9 no 0.533 0 1
1 57 LYS QB 216 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 LYS QE 215 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 LYS QG 101 no 100.0 100.0 0.001 0.001 0.000 12 5 no 0.102 0 0
1 59 VAL QG 10 no 90.0 91.8 4.831 5.265 0.433 35 14 yes 1.613 4 6
1 60 SER QB 165 no 95.0 80.3 0.051 0.064 0.013 7 5 no 0.510 0 4
1 61 SER QB 194 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 63 ILE QG 56 no 95.0 96.8 0.090 0.093 0.003 15 2 no 0.202 0 0
1 65 LYS QB 138 no 70.0 82.2 0.003 0.004 0.001 9 4 no 0.305 0 0
1 65 LYS QD 214 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 65 LYS QE 213 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 65 LYS QG 161 no 10.0 81.4 0.002 0.003 0.000 7 3 no 0.097 0 0
1 66 LEU QB 109 no 70.0 99.8 0.216 0.216 0.000 11 4 no 0.094 0 0
1 66 LEU QD 16 no 85.0 82.6 7.855 9.511 1.656 28 8 yes 2.478 15 21
1 67 LEU QB 191 no 85.0 62.3 0.002 0.004 0.001 3 2 no 0.099 0 0
1 67 LEU QD 157 no 60.0 16.0 0.028 0.177 0.149 7 2 no 0.595 0 7
1 68 GLY QA 180 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ILE QG 133 no 15.0 91.4 0.022 0.025 0.002 9 2 no 0.190 0 0
1 73 GLY QA 200 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 GLU QB 212 no 5.0 37.3 0.000 0.001 0.001 1 1 no 0.112 0 0
1 75 GLU QG 211 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 76 ASN QB 168 no 90.0 93.1 0.072 0.077 0.005 6 0 yes 1.193 1 1
1 76 ASN QD 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 TYR QB 121 yes 75.0 92.1 0.375 0.408 0.032 10 0 no 0.494 0 0
1 79 GLY QA 123 no 100.0 100.0 2.547 2.547 0.000 10 2 no 0.039 0 0
1 80 ILE QG 120 no 80.0 81.3 0.006 0.008 0.001 10 0 no 0.107 0 0
1 83 ARG QB 66 no 10.0 48.8 0.000 0.000 0.000 15 7 no 0.037 0 0
1 83 ARG QD 143 no 20.0 81.0 0.001 0.002 0.000 9 6 no 0.081 0 0
1 83 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 84 ASP QB 81 no 90.0 100.0 0.315 0.315 0.000 13 1 no 0.009 0 0
1 85 VAL QG 27 no 100.0 100.0 8.068 8.068 0.000 21 3 no 0.016 0 0
1 87 GLY QA 102 no 100.0 87.8 4.695 5.347 0.653 12 6 no 0.364 0 0
1 88 GLY QA 60 no 100.0 83.1 1.494 1.797 0.304 15 4 no 0.000 0 0
1 89 LEU QB 31 no 75.0 99.9 0.320 0.321 0.000 21 10 no 0.039 0 0
1 89 LEU QD 8 no 80.0 74.6 4.030 5.403 1.373 35 9 yes 1.698 9 23
1 90 ARG QB 53 no 40.0 1.1 0.002 0.206 0.204 16 9 no 0.364 0 0
1 90 ARG QD 210 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 90 ARG QG 48 no 65.0 87.7 0.576 0.656 0.080 17 11 yes 1.383 7 11
1 91 SER QB 160 no 90.0 96.8 1.057 1.093 0.035 7 3 no 0.470 0 0
1 92 LEU QB 45 no 100.0 100.0 0.524 0.524 0.000 17 7 no 0.000 0 0
1 92 LEU QD 6 no 100.0 100.0 13.929 13.930 0.001 36 19 no 0.113 0 0
1 94 GLN QB 63 no 90.0 75.2 0.173 0.230 0.057 15 5 no 0.716 0 2
1 94 GLN QE 186 no 100.0 97.6 0.227 0.233 0.006 4 4 no 0.190 0 0
1 94 GLN QG 77 no 75.0 40.8 0.041 0.100 0.059 14 7 no 0.741 0 2
1 97 ARG QB 84 no 100.0 99.9 0.713 0.714 0.001 13 4 no 0.070 0 0
1 97 ARG QD 79 no 85.0 83.7 0.670 0.800 0.130 14 9 no 0.588 0 1
1 97 ARG QG 125 no 20.0 21.5 0.002 0.010 0.008 10 3 no 0.290 0 0
1 98 GLY QA 156 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 99 VAL QG 2 no 100.0 100.0 14.607 14.613 0.006 42 12 no 0.099 0 0
1 102 LEU QB 68 no 80.0 34.7 0.060 0.172 0.113 15 8 no 0.872 0 2
1 102 LEU QD 13 no 100.0 99.3 4.628 4.658 0.030 30 12 no 0.736 0 1
1 104 SER QB 167 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 ASP QB 52 no 55.0 36.7 0.160 0.437 0.277 16 8 no 0.472 0 0
1 106 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 106 PRO QD 69 no 100.0 100.0 0.072 0.072 0.000 15 11 no 0.001 0 0
1 106 PRO QG 80 no 70.0 56.3 0.019 0.033 0.014 14 10 no 0.248 0 0
1 108 VAL QG 3 no 95.0 88.0 5.174 5.878 0.704 42 21 yes 1.461 3 16
1 109 GLN QB 32 no 100.0 100.0 1.659 1.659 0.000 20 7 no 0.000 0 0
1 109 GLN QG 25 no 100.0 99.7 1.351 1.355 0.004 22 8 no 0.072 0 0
1 111 ILE QG 70 no 100.0 99.9 0.554 0.554 0.000 14 0 no 0.064 0 0
1 112 VAL QG 1 no 100.0 99.8 8.664 8.683 0.020 46 16 no 0.130 0 0
1 113 LEU QB 75 no 100.0 100.0 0.059 0.059 0.000 14 6 no 0.000 0 0
1 113 LEU QD 7 no 100.0 99.8 19.238 19.277 0.039 35 9 no 0.297 0 0
1 114 ASP QB 58 no 95.0 100.0 0.060 0.060 0.000 15 3 no 0.000 0 0
1 117 SER QB 122 no 25.0 58.3 0.310 0.531 0.221 10 2 yes 1.067 2 14
1 118 ASP QB 209 no 5.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 119 VAL QG 9 no 100.0 99.9 10.416 10.423 0.007 35 14 no 0.333 0 0
1 120 LEU QB 87 no 95.0 98.4 0.288 0.292 0.005 13 5 no 0.304 0 0
1 120 LEU QD 33 no 80.0 70.8 1.921 2.715 0.793 20 9 yes 1.773 6 8
1 121 ASP QB 198 no 100.0 14.9 0.001 0.009 0.008 2 1 no 0.204 0 0
1 122 LYS QD 73 no 100.0 99.9 1.066 1.067 0.001 14 5 no 0.065 0 0
1 122 LYS QE 208 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 122 LYS QG 86 no 20.0 89.5 0.116 0.129 0.014 13 5 no 0.129 0 0
1 124 SER QB 170 no 70.0 3.9 0.003 0.067 0.065 6 2 no 0.695 0 1
1 126 LEU QB 35 no 100.0 88.5 1.346 1.522 0.175 19 6 no 0.026 0 0
1 126 LEU QD 57 no 65.0 40.6 0.539 1.327 0.788 15 3 yes 1.145 9 16
1 127 ILE QG 82 no 95.0 93.7 0.968 1.033 0.065 13 2 no 0.098 0 0
1 128 GLU QB 46 no 100.0 100.0 0.655 0.655 0.000 17 9 no 0.000 0 0
1 128 GLU QG 37 no 95.0 96.8 1.642 1.696 0.054 19 9 no 0.917 0 1
1 129 GLU QB 114 no 45.0 55.8 0.129 0.232 0.102 11 6 no 0.320 0 0
1 129 GLU QG 89 no 100.0 91.9 1.654 1.800 0.147 13 6 no 0.699 0 1
1 131 LYS QB 127 no 50.0 50.6 0.124 0.246 0.121 10 4 yes 1.458 1 1
1 131 LYS QG 173 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 132 LYS QE 203 no 60.0 12.6 0.030 0.238 0.208 1 0 yes 1.196 1 6
1 132 LYS QG 137 no 25.0 26.9 0.008 0.031 0.022 9 4 no 0.405 0 0
1 134 SER QB 196 no 85.0 35.0 0.009 0.027 0.018 2 0 no 0.284 0 0
1 135 GLY QA 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 HIS QB 83 no 45.0 29.9 0.037 0.123 0.086 13 4 no 0.943 0 3
1 137 PRO QB 163 no 90.0 65.6 0.000 0.001 0.000 7 4 no 0.082 0 0
1 137 PRO QD 136 no 25.0 41.8 0.001 0.002 0.001 9 4 no 0.082 0 0
1 138 GLY QA 169 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 139 ASP QB 93 no 50.0 49.8 0.119 0.238 0.119 13 9 no 0.943 0 3
1 140 PRO QB 130 no 100.0 100.0 0.036 0.036 0.000 10 6 no 0.000 0 0
1 140 PRO QD 54 no 90.0 30.5 0.005 0.017 0.012 16 10 no 0.484 0 0
1 140 PRO QG 42 no 100.0 100.0 1.805 1.805 0.000 18 10 no 0.000 0 0
1 141 GLU QB 112 no 100.0 100.0 0.359 0.359 0.000 11 5 no 0.000 0 0
1 141 GLU QG 135 no 95.0 94.2 0.067 0.072 0.004 9 4 no 0.163 0 0
1 142 SER QB 100 no 55.0 84.7 0.232 0.274 0.042 12 5 no 0.901 0 1
1 143 GLN QB 185 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 143 GLN QE 177 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 143 GLN QG 118 no 20.0 24.8 0.001 0.004 0.003 11 8 no 0.201 0 0
1 144 GLN QB 151 no 80.0 55.8 0.576 1.034 0.457 8 6 yes 1.186 1 2
1 144 GLN QG 175 no 95.0 31.6 0.013 0.042 0.029 5 3 no 0.602 0 1
1 145 ARG QB 51 no 100.0 100.0 0.274 0.274 0.000 16 6 no 0.000 0 0
1 145 ARG QG 62 no 70.0 69.1 1.008 1.458 0.450 15 5 yes 1.776 3 7
1 146 LEU QB 28 no 75.0 85.1 0.488 0.573 0.085 21 8 no 0.000 0 0
1 146 LEU QD 24 no 85.0 90.6 2.534 2.796 0.262 22 8 yes 1.117 1 5
1 148 GLN QB 142 no 50.0 81.3 0.034 0.042 0.008 9 6 no 0.673 0 2
1 148 GLN QE 207 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 148 GLN QG 129 no 90.0 56.1 0.211 0.376 0.165 10 6 yes 1.043 1 4
1 149 VAL QG 12 no 95.0 93.2 10.839 11.632 0.793 31 14 yes 1.873 6 9
1 151 LYS QB 189 no 40.0 2.4 0.002 0.087 0.084 3 0 no 0.519 0 1
1 153 VAL QG 17 no 100.0 99.8 6.307 6.317 0.010 26 10 no 0.258 0 0
1 155 GLN QB 99 no 100.0 100.0 1.226 1.226 0.000 12 5 no 0.000 0 0
1 155 GLN QE 171 no 100.0 95.4 0.876 0.918 0.042 6 4 no 0.644 0 2
1 155 GLN QG 134 no 85.0 76.7 0.312 0.407 0.095 9 4 no 0.644 0 5
1 157 LEU QB 71 no 90.0 97.2 0.527 0.543 0.015 14 4 no 0.529 0 1
1 157 LEU QD 14 no 95.0 92.4 4.010 4.339 0.329 30 16 yes 1.829 3 5
1 158 ASN QB 98 no 100.0 99.8 0.227 0.228 0.000 12 4 no 0.081 0 0
1 158 ASN QD 116 yes 85.0 89.0 0.629 0.707 0.078 11 7 no 0.868 0 2
1 159 ARG QB 50 no 100.0 78.0 2.501 3.208 0.707 16 6 no 0.868 0 2
1 159 ARG QG 85 no 45.0 90.6 0.036 0.040 0.004 13 5 no 0.274 0 0
1 160 CYS QB 18 yes 85.0 95.6 1.804 1.888 0.084 25 9 no 0.615 0 2
1 161 VAL QG 5 no 100.0 92.8 24.647 26.549 1.902 40 14 yes 1.539 3 6
1 162 SER QB 155 no 45.0 46.5 0.046 0.100 0.053 7 0 yes 1.109 1 2
1 163 CYS QB 202 no 10.0 100.0 0.075 0.075 0.000 1 0 no 0.019 0 0
1 164 LEU QB 43 no 100.0 100.0 1.392 1.392 0.000 18 12 no 0.027 0 0
1 164 LEU QD 30 no 100.0 100.0 6.050 6.051 0.001 21 9 no 0.136 0 0
1 165 PRO QB 34 no 100.0 99.8 1.062 1.063 0.002 20 14 no 0.156 0 0
1 165 PRO QD 21 no 100.0 100.0 3.172 3.172 0.000 25 20 no 0.047 0 0
1 165 PRO QG 105 no 80.0 100.0 0.647 0.647 0.000 12 10 no 0.002 0 0
1 166 GLY QA 141 no 60.0 69.5 0.006 0.009 0.003 9 5 no 0.137 0 0
1 167 GLN QB 91 no 65.0 47.1 0.027 0.056 0.030 13 7 no 0.272 0 0
1 167 GLN QE 199 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 167 GLN QG 104 no 60.0 33.4 0.009 0.027 0.018 12 8 no 0.212 0 0
1 168 ARG QB 146 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 168 ARG QG 201 yes 95.0 89.2 0.132 0.148 0.016 1 0 no 0.565 0 1
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