NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608043 |
5j8h   |
30063 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5j8h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 272
_Stereo_assign_list.Swap_count 47
_Stereo_assign_list.Swap_percentage 17.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 4.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.143
_Stereo_assign_list.Total_e_high_states 305.115
_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 2 ASP QB 186 no 80.0 47.5 0.057 0.119 0.063 6 3 no 0.865 0 1
1 3 GLN QB 94 yes 80.0 96.1 0.182 0.189 0.007 12 7 no 0.265 0 0
1 3 GLN QE 272 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.038 0 0
1 3 GLN QG 199 no 50.0 40.7 0.001 0.002 0.001 6 5 no 0.090 0 0
1 4 LEU QB 37 no 10.0 92.2 0.158 0.172 0.013 18 10 yes 1.048 1 2
1 4 LEU QD 8 no 100.0 99.1 19.932 20.114 0.182 27 15 yes 1.167 2 3
1 6 GLU QB 256 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 6 GLU QG 83 no 40.0 77.0 0.001 0.001 0.000 13 10 no 0.056 0 0
1 7 GLU QB 64 no 10.0 100.0 0.001 0.001 0.000 15 14 no 0.000 0 0
1 7 GLU QG 53 no 40.0 98.1 0.013 0.013 0.000 16 15 no 0.070 0 0
1 8 GLN QB 15 no 10.0 28.1 0.005 0.019 0.014 24 23 no 0.342 0 0
1 8 GLN QE 245 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 8 GLN QG 63 no 45.0 95.3 0.067 0.070 0.003 15 14 no 0.901 0 1
1 9 ILE QG 25 yes 100.0 96.7 0.250 0.259 0.009 20 8 no 0.359 0 0
1 11 GLU QB 85 no 100.0 100.0 0.006 0.006 0.000 13 13 no 0.342 0 0
1 11 GLU QG 122 no 95.0 43.1 0.002 0.006 0.003 10 9 no 0.229 0 0
1 12 PHE QB 87 no 100.0 100.0 0.020 0.020 0.000 12 4 no 0.504 0 1
1 12 PHE QD 24 no 100.0 99.9 7.004 7.010 0.006 21 16 no 0.342 0 0
1 12 PHE QE 116 no 100.0 100.0 7.339 7.339 0.000 10 7 no 0.059 0 0
1 13 LYS QB 52 yes 100.0 100.0 2.968 2.969 0.001 16 11 no 0.073 0 0
1 13 LYS QD 44 no 20.0 85.2 0.060 0.070 0.010 17 13 yes 1.028 1 2
1 13 LYS QG 23 yes 100.0 99.9 1.098 1.098 0.001 21 15 no 0.054 0 0
1 14 GLU QB 143 no 50.0 41.2 0.037 0.089 0.052 8 4 no 0.516 0 2
1 14 GLU QG 171 no 80.0 77.0 0.019 0.024 0.006 7 5 no 0.361 0 0
1 16 PHE QB 50 no 90.0 81.1 0.002 0.002 0.000 16 10 no 0.207 0 0
1 16 PHE QD 252 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 16 PHE QE 114 no 100.0 99.8 4.377 4.386 0.008 10 4 no 0.185 0 0
1 17 SER QB 244 yes 100.0 100.0 0.132 0.132 0.000 3 1 no 0.000 0 0
1 18 LEU QB 93 no 50.0 66.5 0.074 0.111 0.037 12 7 no 0.809 0 1
1 18 LEU QD 49 no 60.0 59.5 0.139 0.233 0.094 16 9 no 0.450 0 0
1 19 PHE QB 161 no 85.0 68.6 0.066 0.096 0.030 7 2 no 0.865 0 1
1 19 PHE QD 20 no 100.0 99.1 4.005 4.041 0.036 21 9 no 0.809 0 1
1 19 PHE QE 99 no 100.0 100.0 4.597 4.598 0.001 12 9 no 0.078 0 0
1 20 ASP QB 124 no 100.0 89.2 0.020 0.023 0.002 9 2 no 0.144 0 0
1 21 LYS QB 135 no 100.0 75.7 0.241 0.318 0.077 9 7 no 0.762 0 2
1 21 LYS QD 152 no 70.0 18.7 0.022 0.117 0.095 8 6 no 0.762 0 2
1 21 LYS QE 100 yes 75.0 98.9 0.487 0.493 0.005 12 11 no 0.310 0 0
1 21 LYS QG 81 no 40.0 26.0 0.045 0.174 0.129 13 9 no 0.901 0 5
1 22 ASP QB 218 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 23 GLY QA 159 yes 100.0 100.0 0.330 0.330 0.000 7 1 no 0.000 0 0
1 24 ASP QB 176 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 25 GLY QA 185 no 100.0 100.0 0.005 0.005 0.000 6 3 no 0.000 0 0
1 27 ILE QG 86 no 100.0 100.0 0.023 0.023 0.000 12 3 no 0.000 0 0
1 30 LYS QB 69 no 55.0 58.1 0.744 1.282 0.537 14 10 no 0.598 0 3
1 30 LYS QD 121 no 55.0 50.8 0.010 0.019 0.010 10 8 no 0.559 0 1
1 30 LYS QE 156 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 30 LYS QG 68 no 60.0 4.5 0.000 0.011 0.010 14 10 no 0.284 0 0
1 31 GLU QB 78 no 100.0 100.0 0.000 0.000 0.000 13 8 no 0.019 0 0
1 31 GLU QG 84 yes 100.0 95.2 0.414 0.435 0.021 13 11 no 0.416 0 0
1 32 LEU QB 34 yes 100.0 99.8 1.090 1.093 0.002 18 8 no 0.152 0 0
1 32 LEU QD 43 no 100.0 97.9 7.091 7.239 0.149 17 9 yes 1.369 1 3
1 33 GLY QA 92 no 100.0 99.9 2.339 2.341 0.002 12 7 no 0.151 0 0
1 35 VAL QG 6 no 100.0 97.7 16.421 16.812 0.391 33 19 no 0.901 0 5
1 36 MET QB 42 no 100.0 98.8 0.091 0.092 0.001 17 8 no 0.357 0 0
1 36 MET QG 267 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 ARG QB 264 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 ARG QD 75 no 95.0 100.0 0.029 0.029 0.000 13 7 no 0.532 0 1
1 37 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 38 SER QB 184 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 39 LEU QB 51 no 50.0 100.0 0.100 0.100 0.000 16 11 no 0.090 0 0
1 39 LEU QD 48 no 100.0 100.0 1.019 1.020 0.000 16 9 no 0.060 0 0
1 40 GLY QA 223 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 41 GLN QB 91 yes 85.0 99.3 0.706 0.711 0.005 12 7 no 0.169 0 0
1 41 GLN QE 231 no 100.0 100.0 0.002 0.002 0.000 4 3 no 0.169 0 0
1 41 GLN QG 134 no 80.0 79.6 0.066 0.082 0.017 9 7 no 0.870 0 2
1 42 ASN QB 181 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 42 ASN QD 212 no 55.0 99.5 0.336 0.338 0.002 5 3 no 0.139 0 0
1 43 PRO QB 71 no 60.0 7.2 0.003 0.036 0.033 14 11 no 0.298 0 0
1 43 PRO QD 21 no 95.0 96.4 3.007 3.118 0.111 21 14 no 0.309 0 0
1 43 PRO QG 72 no 100.0 100.0 0.056 0.056 0.000 14 12 no 0.287 0 0
1 45 GLU QB 109 yes 100.0 100.0 0.169 0.169 0.000 11 8 no 0.000 0 0
1 45 GLU QG 271 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 47 GLU QB 22 yes 100.0 100.0 0.644 0.644 0.000 21 15 no 0.069 0 0
1 47 GLU QG 132 no 55.0 99.6 0.060 0.060 0.000 9 6 no 0.347 0 0
1 48 LEU QB 13 yes 100.0 99.9 1.162 1.163 0.001 25 11 no 0.097 0 0
1 48 LEU QD 4 no 100.0 98.2 8.867 9.028 0.161 34 19 no 0.542 0 1
1 49 GLN QB 55 yes 100.0 99.7 0.173 0.174 0.001 15 5 no 0.085 0 0
1 49 GLN QE 180 no 35.0 99.8 0.095 0.095 0.000 6 1 no 0.048 0 0
1 49 GLN QG 263 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 50 ASP QB 101 yes 100.0 100.0 0.529 0.529 0.000 11 1 no 0.013 0 0
1 51 MET QB 57 no 60.0 99.6 0.148 0.149 0.001 15 8 yes 1.194 1 1
1 51 MET QG 211 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 52 ILE QG 56 no 80.0 70.0 0.050 0.071 0.021 15 6 no 0.097 0 0
1 53 ASN QB 113 yes 95.0 99.9 0.657 0.657 0.001 10 3 no 0.103 0 0
1 53 ASN QD 125 no 100.0 100.0 1.977 1.977 0.001 9 4 no 0.074 0 0
1 54 GLU QB 106 no 15.0 33.3 0.047 0.141 0.094 11 6 no 0.859 0 3
1 54 GLU QG 108 yes 100.0 95.5 0.260 0.272 0.012 11 8 no 0.266 0 0
1 55 VAL QG 2 no 100.0 92.5 9.880 10.681 0.801 35 14 no 0.169 0 0
1 56 ASP QB 88 no 100.0 100.0 0.015 0.015 0.000 12 6 no 0.000 0 0
1 58 ASP QB 226 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 GLY QA 177 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 60 ASN QD 216 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 61 GLY QA 139 yes 100.0 100.0 0.287 0.287 0.000 8 0 no 0.000 0 0
1 63 ILE QG 74 yes 100.0 99.9 2.872 2.875 0.002 13 6 no 0.144 0 0
1 64 ASP QB 141 no 60.0 98.6 0.382 0.387 0.005 8 3 no 0.997 0 8
1 65 PHE QB 131 no 100.0 100.0 0.004 0.004 0.000 9 6 no 0.000 0 0
1 65 PHE QD 147 no 95.0 99.8 1.632 1.635 0.003 8 5 no 0.207 0 0
1 65 PHE QE 19 no 95.0 99.2 2.591 2.612 0.021 22 14 no 0.018 0 0
1 66 PRO QB 151 no 100.0 99.0 0.036 0.036 0.000 8 6 no 0.432 0 0
1 66 PRO QD 98 yes 100.0 92.5 3.928 4.247 0.319 12 9 yes 1.098 3 6
1 66 PRO QG 154 no 100.0 99.0 0.036 0.036 0.000 8 7 no 0.432 0 0
1 67 GLU QB 120 no 85.0 96.9 0.039 0.040 0.001 10 8 no 0.001 0 0
1 67 GLU QG 103 no 90.0 100.0 0.001 0.001 0.000 11 5 no 0.000 0 0
1 68 PHE QB 65 yes 100.0 100.0 0.146 0.146 0.000 14 4 no 0.000 0 0
1 68 PHE QD 33 no 95.0 99.5 4.762 4.785 0.023 18 8 no 0.496 0 0
1 68 PHE QE 251 no 60.0 99.9 2.475 2.477 0.002 3 2 no 0.083 0 0
1 69 LEU QB 16 yes 90.0 85.4 0.517 0.605 0.089 23 10 yes 1.091 1 2
1 69 LEU QD 10 no 100.0 99.9 7.116 7.120 0.004 26 18 no 0.098 0 0
1 71 MET QB 104 no 95.0 99.9 0.056 0.056 0.000 11 6 no 0.786 0 2
1 71 MET QG 215 yes 100.0 100.0 0.446 0.446 0.000 5 4 no 0.018 0 0
1 72 MET QB 140 no 75.0 89.5 0.028 0.032 0.003 8 3 no 0.496 0 0
1 72 MET QG 270 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 ARG QB 198 no 90.0 75.1 0.001 0.002 0.000 6 5 no 0.094 0 0
1 74 ARG QD 170 yes 100.0 94.7 0.268 0.283 0.015 7 5 no 0.251 0 0
1 74 ARG QG 102 no 80.0 69.8 0.036 0.052 0.016 11 5 no 0.342 0 0
1 75 LYS QB 214 no 40.0 37.1 0.017 0.045 0.028 5 4 no 0.751 0 1
1 75 LYS QD 169 yes 95.0 83.7 0.286 0.342 0.056 7 5 no 0.440 0 0
1 75 LYS QE 230 no 40.0 94.5 0.027 0.029 0.002 4 3 no 0.137 0 0
1 75 LYS QG 175 no 40.0 3.1 0.002 0.059 0.057 7 6 no 0.440 0 0
1 76 MET QB 126 no 90.0 7.8 0.000 0.006 0.005 9 5 no 0.340 0 0
1 76 MET QG 77 no 80.0 86.2 0.044 0.051 0.007 13 8 no 0.751 0 1
1 77 LYS QB 130 yes 95.0 70.1 0.155 0.221 0.066 9 6 no 0.751 0 1
1 77 LYS QD 197 no 100.0 97.8 0.017 0.018 0.000 6 5 no 0.412 0 0
1 77 LYS QG 196 no 90.0 93.9 0.018 0.019 0.001 6 5 no 0.412 0 0
1 78 ASP QB 160 yes 100.0 99.4 0.247 0.248 0.001 7 2 no 0.110 0 0
1 80 ASP QB 250 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 81 SER QB 179 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.077 0 0
1 82 GLU QB 195 no 55.0 23.4 0.017 0.074 0.057 6 5 no 0.749 0 2
1 82 GLU QG 249 no 5.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 83 GLU QB 73 no 55.0 56.8 0.060 0.106 0.046 14 13 no 0.749 0 2
1 83 GLU QG 217 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 84 GLU QB 129 no 55.0 71.0 0.021 0.029 0.008 9 6 no 0.445 0 0
1 84 GLU QG 150 no 85.0 98.5 0.025 0.026 0.000 8 6 no 0.456 0 0
1 85 ILE QG 41 no 100.0 100.0 0.003 0.003 0.000 17 4 no 0.105 0 0
1 86 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 20 15 no 0.000 0 0
1 86 ARG QG 36 no 100.0 100.0 0.008 0.008 0.000 18 9 no 0.000 0 0
1 87 GLU QB 183 no 65.0 84.2 0.087 0.103 0.016 6 3 no 0.516 0 3
1 87 GLU QG 67 no 80.0 6.5 0.007 0.102 0.096 14 10 yes 1.029 1 2
1 89 PHE QB 17 yes 95.0 24.2 0.621 2.565 1.944 22 12 no 0.007 0 0
1 89 PHE QD 29 no 70.0 99.7 0.198 0.198 0.001 20 12 no 0.066 0 0
1 89 PHE QE 119 no 40.0 100.0 0.042 0.042 0.000 10 8 no 0.000 0 0
1 90 ARG QB 146 yes 85.0 54.0 0.186 0.343 0.158 8 5 no 0.768 0 5
1 90 ARG QD 191 no 50.0 22.8 0.041 0.178 0.137 6 4 no 0.768 0 7
1 90 ARG QG 248 no 65.0 20.6 0.034 0.163 0.130 3 2 no 0.556 0 8
1 91 VAL QG 40 no 100.0 99.7 5.517 5.535 0.018 17 2 no 0.303 0 0
1 92 PHE QB 190 yes 100.0 100.0 1.944 1.944 0.000 6 4 no 0.007 0 0
1 92 PHE QD 96 no 100.0 99.9 4.875 4.879 0.003 12 8 no 0.202 0 0
1 92 PHE QE 182 no 100.0 100.0 4.503 4.503 0.000 6 3 no 0.000 0 0
1 93 ASP QB 163 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 94 LYS QB 222 no 95.0 99.9 0.000 0.000 0.000 4 1 no 0.056 0 0
1 94 LYS QD 234 no 70.0 10.5 0.009 0.088 0.079 4 4 no 0.490 0 0
1 94 LYS QE 204 no 90.0 99.3 0.050 0.051 0.000 6 6 no 0.608 0 2
1 94 LYS QG 189 no 70.0 15.0 0.013 0.088 0.075 6 4 no 0.490 0 0
1 95 ASP QB 229 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 96 GLY QA 210 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 97 ASN QB 145 no 5.0 100.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 97 ASN QD 188 no 95.0 88.8 0.011 0.013 0.001 6 4 no 0.378 0 0
1 98 GLY QA 187 no 100.0 30.9 0.001 0.002 0.001 6 4 no 0.202 0 0
1 99 TYR QB 165 no 95.0 99.7 0.014 0.014 0.000 7 4 no 0.505 0 1
1 99 TYR QD 133 no 100.0 100.0 4.793 4.793 0.000 9 7 no 0.003 0 0
1 99 TYR QE 174 no 100.0 99.6 2.242 2.250 0.008 7 6 no 0.371 0 0
1 100 ILE QG 90 no 100.0 100.0 0.014 0.014 0.000 12 7 no 0.000 0 0
1 101 SER QB 112 no 80.0 97.8 0.026 0.027 0.001 10 0 no 0.298 0 0
1 104 GLU QB 194 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 104 GLU QG 115 no 60.0 97.3 1.155 1.187 0.032 10 7 yes 1.486 12 16
1 105 LEU QB 164 no 50.0 99.4 0.037 0.037 0.000 7 4 no 0.863 0 1
1 105 LEU QD 27 no 95.0 99.5 2.527 2.539 0.012 20 10 no 0.098 0 0
1 106 ARG QB 76 yes 85.0 83.6 0.941 1.125 0.184 13 8 no 0.768 0 5
1 106 ARG QD 111 no 65.0 63.1 0.124 0.197 0.073 11 11 no 0.768 0 5
1 106 ARG QG 137 no 45.0 93.0 0.405 0.436 0.031 9 8 no 0.571 0 7
1 107 HIS QB 178 no 55.0 60.4 0.001 0.002 0.001 6 1 no 0.127 0 0
1 108 VAL QG 3 no 100.0 96.0 5.397 5.624 0.227 34 19 no 0.898 0 9
1 109 MET QB 80 yes 100.0 100.0 1.117 1.117 0.000 13 9 no 0.039 0 0
1 109 MET QG 38 yes 100.0 94.4 0.176 0.187 0.011 18 11 no 0.318 0 0
1 111 ASN QB 158 no 35.0 99.3 0.243 0.244 0.002 7 1 no 0.898 0 9
1 111 ASN QD 269 no 20.0 99.5 0.022 0.022 0.000 1 1 no 0.049 0 0
1 112 LEU QB 31 yes 100.0 100.0 0.101 0.101 0.000 19 10 no 0.000 0 0
1 112 LEU QD 5 no 100.0 98.8 10.396 10.519 0.123 34 21 no 0.623 0 2
1 113 GLY QA 206 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 114 GLU QB 45 yes 100.0 99.6 1.008 1.012 0.004 17 14 no 0.188 0 0
1 114 GLU QG 89 no 90.0 76.2 0.016 0.021 0.005 12 7 no 0.366 0 0
1 115 LYS QB 82 no 100.0 100.0 0.000 0.000 0.000 13 10 no 0.004 0 0
1 115 LYS QE 255 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 115 LYS QG 60 no 85.0 48.9 0.002 0.004 0.002 15 11 no 0.004 0 0
1 116 LEU QB 18 no 100.0 92.8 0.006 0.007 0.000 22 13 no 0.131 0 0
1 116 LEU QD 9 no 100.0 94.9 18.007 18.967 0.960 26 14 no 0.188 0 0
1 118 ASP QB 205 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 119 GLU QB 62 no 50.0 99.1 0.007 0.007 0.000 15 13 no 0.036 0 0
1 119 GLU QG 193 no 100.0 100.0 0.000 0.000 0.000 6 5 no 0.068 0 0
1 120 GLU QB 136 no 100.0 100.0 0.000 0.000 0.000 9 8 no 0.071 0 0
1 120 GLU QG 142 no 100.0 100.0 0.004 0.004 0.000 8 4 no 0.226 0 0
1 121 VAL QG 7 no 100.0 95.4 17.397 18.235 0.838 27 13 yes 1.204 3 6
1 122 ASP QB 66 yes 100.0 100.0 0.237 0.237 0.000 14 5 no 0.000 0 0
1 123 GLU QB 168 no 20.0 100.0 0.001 0.001 0.000 7 5 no 0.000 0 0
1 123 GLU QG 173 yes 80.0 99.0 0.214 0.216 0.002 7 6 no 0.115 0 0
1 124 MET QB 254 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 124 MET QG 213 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 125 ILE QG 12 yes 100.0 100.0 0.861 0.861 0.000 25 10 no 0.006 0 0
1 126 ARG QB 61 no 60.0 63.1 0.059 0.093 0.034 15 12 no 0.768 0 2
1 126 ARG QD 172 no 50.0 35.0 0.054 0.154 0.100 7 6 no 0.768 0 2
1 126 ARG QG 228 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.003 0 0
1 127 GLU QB 128 no 100.0 100.0 0.005 0.005 0.000 9 6 no 0.318 0 0
1 127 GLU QG 155 no 100.0 100.0 0.001 0.001 0.000 8 8 no 0.000 0 0
1 129 ASP QB 46 no 100.0 100.0 0.007 0.007 0.000 16 7 no 0.000 0 0
1 130 ILE QG 54 yes 100.0 100.0 0.120 0.120 0.000 15 2 no 0.000 0 0
1 131 ASP QB 107 no 50.0 51.4 0.004 0.008 0.004 11 8 no 0.371 0 0
1 133 ASP QB 209 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 134 GLY QA 157 no 35.0 100.0 0.001 0.001 0.000 7 1 no 0.000 0 0
1 135 GLN QB 39 yes 100.0 96.7 0.404 0.418 0.014 18 12 no 0.505 0 1
1 135 GLN QE 253 no 50.0 100.0 0.140 0.141 0.000 3 3 no 0.034 0 0
1 135 GLN QG 59 no 5.0 100.0 0.000 0.000 0.000 15 10 no 0.000 0 0
1 136 VAL QG 1 no 100.0 100.0 5.404 5.405 0.001 47 20 no 0.086 0 0
1 137 ASN QB 243 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 137 ASN QD 233 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 138 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 138 TYR QD 95 no 100.0 100.0 15.953 15.953 0.000 12 8 no 0.000 0 0
1 138 TYR QE 32 no 100.0 99.9 16.301 16.310 0.009 19 15 no 0.371 0 0
1 139 GLU QB 79 no 95.0 15.2 0.008 0.050 0.042 13 9 no 0.559 0 2
1 139 GLU QG 70 no 70.0 90.8 0.040 0.044 0.004 14 11 no 0.516 0 1
1 140 GLU QB 118 no 100.0 100.0 0.010 0.010 0.000 10 8 no 0.182 0 0
1 140 GLU QG 14 no 85.0 95.8 0.041 0.043 0.002 24 14 no 0.388 0 0
1 141 PHE QB 26 no 85.0 41.3 0.022 0.053 0.031 20 9 no 0.559 0 1
1 141 PHE QD 127 no 95.0 100.0 1.158 1.158 0.000 9 6 no 0.000 0 0
1 141 PHE QE 35 no 100.0 99.8 15.253 15.283 0.030 18 9 no 0.438 0 0
1 142 VAL QG 11 no 95.0 99.4 7.803 7.847 0.044 25 7 no 0.496 0 0
1 143 GLN QB 268 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 143 GLN QE 240 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 143 GLN QG 225 no 55.0 86.2 0.109 0.127 0.018 4 2 yes 1.233 1 1
1 144 MET QB 149 no 85.0 97.1 0.093 0.096 0.003 8 6 no 0.744 0 2
1 144 MET QG 220 no 20.0 51.5 0.010 0.020 0.010 4 0 no 0.425 0 0
1 145 MET QB 28 no 40.0 55.6 0.056 0.101 0.045 20 11 no 0.480 0 0
1 148 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 148 LYS QD 123 no 10.0 100.0 0.002 0.002 0.000 10 10 no 0.000 0 0
1 148 LYS QE 138 no 100.0 0.0 0.000 0.000 0.000 9 9 no 0.000 0 0
1 148 LYS QG 110 no 5.0 100.0 0.000 0.000 0.000 11 9 no 0.000 0 0
2 4 ASN QB 247 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 4 ASN QD 246 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 6 PHE QB 261 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 HIS QB 239 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 8 PHE QB 266 yes 95.0 100.0 0.199 0.199 0.000 1 0 no 0.024 0 0
2 8 PHE QD 58 no 60.0 92.5 2.738 2.961 0.222 15 10 no 0.318 0 0
2 9 LYS QB 208 yes 95.0 100.0 0.226 0.226 0.000 5 2 no 0.007 0 0
2 9 LYS QD 167 no 85.0 90.9 0.053 0.058 0.005 7 5 no 0.656 0 3
2 9 LYS QE 203 no 5.0 100.0 0.000 0.000 0.000 6 6 no 0.000 0 0
2 9 LYS QG 224 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 10 GLU QB 238 yes 90.0 99.7 0.819 0.822 0.002 3 0 no 0.186 0 0
2 12 TRP QB 260 yes 90.0 99.8 0.167 0.168 0.000 2 0 no 0.080 0 0
2 13 LYS QB 162 no 25.0 92.5 0.178 0.193 0.014 7 3 no 0.718 0 8
2 13 LYS QD 202 no 95.0 99.9 0.071 0.071 0.000 6 6 no 0.760 0 3
2 13 LYS QE 201 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
2 13 LYS QG 192 yes 85.0 71.3 0.177 0.248 0.071 6 5 no 0.760 0 3
2 14 HIS QB 237 no 100.0 97.8 0.003 0.003 0.000 3 0 no 0.234 0 0
2 16 ILE QG 262 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 17 GLN QB 219 yes 80.0 100.0 0.556 0.556 0.000 4 0 no 0.035 0 0
2 17 GLN QE 232 no 25.0 71.9 0.182 0.253 0.071 4 4 no 0.760 0 3
2 17 GLN QG 242 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 18 LYS QB 166 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
2 18 LYS QD 148 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
2 18 LYS QE 200 no 80.0 99.8 0.045 0.045 0.000 6 6 no 0.623 0 2
2 18 LYS QG 227 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
2 20 LYS QB 241 yes 95.0 97.1 0.120 0.124 0.004 3 1 no 0.267 0 0
2 20 LYS QD 153 no 90.0 86.9 0.013 0.014 0.002 8 7 no 0.303 0 0
2 20 LYS QE 144 no 100.0 100.0 0.046 0.046 0.000 8 5 no 0.840 0 1
2 20 LYS QG 259 no 85.0 91.6 0.003 0.003 0.000 2 0 no 0.235 0 0
2 21 HIS QB 258 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 PRO QB 265 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 24 ASP QB 257 no 80.0 99.5 0.030 0.030 0.000 2 0 no 0.773 0 1
2 25 PRO QB 207 no 20.0 6.3 0.005 0.075 0.070 5 2 no 0.030 0 0
2 25 PRO QD 236 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 25 PRO QG 221 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 26 TRP QB 235 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.289 0 0
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