NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650523 |
6wqe   |
27284 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6wqe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 264
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.437
_Stereo_assign_list.Total_e_high_states 362.302
_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 QG 264 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 MET QB 237 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 2 MET QG 90 no 100.0 88.8 0.453 0.511 0.057 13 6 no 0.274 0 0
1 3 GLY QA 30 no 100.0 92.9 2.792 3.005 0.213 18 5 no 0.443 0 0
1 4 MET QB 99 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 4 MET QG 88 no 75.0 39.2 0.003 0.009 0.005 13 5 no 0.102 0 0
1 5 VAL QG 10 no 100.0 99.1 9.549 9.632 0.082 26 13 no 0.319 0 0
1 6 PHE QB 116 no 100.0 99.9 9.325 9.338 0.013 11 2 no 0.129 0 0
1 8 GLY QA 92 no 100.0 87.1 0.463 0.531 0.069 13 8 no 0.304 0 0
1 9 LEU QB 207 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 9 LEU QD 8 no 100.0 100.0 10.679 10.683 0.005 28 10 no 0.094 0 0
1 10 MET QB 64 no 80.0 21.3 0.020 0.094 0.074 15 6 no 0.369 0 0
1 10 MET QG 104 no 100.0 98.4 1.242 1.262 0.020 12 5 no 0.223 0 0
1 11 GLU QB 103 no 100.0 99.9 4.853 4.860 0.007 12 5 no 0.099 0 0
1 11 GLU QG 138 no 100.0 98.4 2.730 2.774 0.044 10 2 no 0.188 0 0
1 12 LEU QB 102 no 100.0 100.0 0.041 0.041 0.000 12 5 no 0.000 0 0
1 12 LEU QD 2 no 100.0 99.0 5.793 5.852 0.059 31 15 no 0.284 0 0
1 13 ILE QG 74 no 100.0 99.1 8.197 8.272 0.075 14 4 no 0.305 0 0
1 14 GLU QB 137 no 100.0 90.2 0.517 0.573 0.056 10 2 no 0.247 0 0
1 14 GLU QG 45 no 100.0 98.3 1.172 1.192 0.020 16 6 no 0.112 0 0
1 15 ASP QB 151 no 100.0 98.0 1.800 1.836 0.037 9 1 no 0.220 0 0
1 16 GLU QB 28 no 100.0 100.0 0.009 0.009 0.000 18 4 no 0.000 0 0
1 16 GLU QG 48 no 100.0 100.0 0.244 0.244 0.000 16 8 no 0.000 0 0
1 17 PHE QB 52 no 100.0 100.0 0.143 0.143 0.000 15 0 no 0.000 0 0
1 18 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 19 TYR QB 87 no 100.0 100.0 0.008 0.008 0.000 13 5 no 0.109 0 0
1 20 GLU QB 206 yes 100.0 100.0 0.116 0.116 0.000 6 1 no 0.000 0 0
1 20 GLU QG 178 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 22 LEU QB 54 no 100.0 87.7 0.496 0.566 0.070 15 1 no 0.292 0 0
1 22 LEU QD 39 no 100.0 100.0 1.269 1.269 0.000 17 8 no 0.000 0 0
1 23 ASP QB 110 no 100.0 97.1 0.528 0.544 0.016 11 1 no 0.043 0 0
1 25 LEU QB 21 no 100.0 91.3 1.968 2.155 0.187 20 8 no 0.305 0 0
1 25 LEU QD 4 no 100.0 67.9 0.129 0.190 0.061 30 13 no 0.280 0 0
1 26 LEU QB 73 no 100.0 81.0 0.385 0.476 0.090 14 2 no 0.321 0 0
1 26 LEU QD 191 no 100.0 99.0 2.622 2.649 0.027 7 2 no 0.192 0 0
1 27 GLU QB 115 no 100.0 99.6 3.715 3.731 0.016 11 2 no 0.147 0 0
1 27 GLU QG 94 no 100.0 100.0 1.826 1.826 0.000 12 2 no 0.000 0 0
1 28 SER QB 86 no 90.0 14.9 0.022 0.149 0.127 13 5 no 0.421 0 0
1 29 CYS QB 217 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 30 GLU QB 263 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 GLU QG 262 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LEU QB 136 no 100.0 100.0 1.770 1.770 0.000 10 2 no 0.000 0 0
1 31 LEU QD 196 no 10.0 93.8 0.003 0.003 0.000 7 4 no 0.057 0 0
1 32 GLN QB 220 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 32 GLN QG 205 no 100.0 100.0 0.004 0.004 0.000 6 1 no 0.157 0 0
1 33 SER QB 246 no 100.0 100.0 0.030 0.030 0.000 3 0 no 0.000 0 0
1 34 GLU QB 219 no 100.0 100.0 0.029 0.029 0.000 5 1 no 0.196 0 0
1 35 GLY QA 140 no 95.0 85.3 0.168 0.197 0.029 10 3 no 0.196 0 0
1 36 ILE QG 78 no 20.0 25.6 0.031 0.123 0.091 13 1 no 0.369 0 0
1 37 TYR QB 212 no 65.0 6.5 0.009 0.134 0.125 6 3 no 0.443 0 0
1 39 SER QB 245 no 100.0 96.8 1.871 1.934 0.063 3 0 no 0.291 0 0
1 40 VAL QG 53 no 5.0 34.9 0.051 0.145 0.094 15 1 no 0.273 0 0
1 41 GLY QA 150 no 100.0 100.0 0.053 0.053 0.000 9 1 no 0.000 0 0
1 42 SER QB 101 no 100.0 92.6 0.871 0.941 0.070 12 5 no 0.314 0 0
1 43 TYR QB 135 no 100.0 97.8 2.998 3.065 0.067 10 2 no 0.331 0 0
1 44 ASP QB 146 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 45 HIS QB 227 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLN QB 158 no 100.0 100.0 0.136 0.136 0.000 9 3 no 0.000 0 0
1 46 GLN QG 139 no 100.0 100.0 0.048 0.048 0.000 10 3 no 0.216 0 0
1 47 GLU QB 43 no 100.0 90.4 0.165 0.182 0.018 16 4 no 0.216 0 0
1 47 GLU QG 118 no 100.0 99.2 5.239 5.282 0.043 11 3 no 0.236 0 0
1 48 LEU QB 161 no 100.0 100.0 1.333 1.333 0.000 9 4 no 0.000 0 0
1 48 LEU QD 5 no 100.0 100.0 0.255 0.255 0.000 29 10 no 0.000 0 0
1 49 LEU QB 155 no 100.0 100.0 0.099 0.099 0.000 9 2 no 0.363 0 0
1 49 LEU QD 208 no 100.0 100.0 0.050 0.050 0.000 6 2 no 0.266 0 0
1 50 GLN QB 157 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 50 GLN QG 123 no 100.0 96.8 4.544 4.693 0.149 11 4 no 0.370 0 0
1 51 LEU QB 32 no 100.0 94.7 6.463 6.827 0.364 18 8 no 0.475 0 0
1 51 LEU QD 14 no 100.0 97.2 4.012 4.128 0.116 22 6 no 0.301 0 0
1 52 VAL QG 18 no 100.0 97.5 9.383 9.619 0.236 21 8 no 0.376 0 0
1 53 VAL QG 93 no 100.0 100.0 1.742 1.742 0.000 12 2 no 0.000 0 0
1 54 LYS QB 69 no 100.0 99.1 2.390 2.411 0.021 15 8 no 0.174 0 0
1 54 LYS QD 198 no 100.0 97.7 6.538 6.694 0.155 7 5 no 0.370 0 0
1 54 LYS QE 249 no 95.0 100.0 0.398 0.398 0.000 3 2 no 0.000 0 0
1 54 LYS QG 75 no 100.0 90.4 1.324 1.465 0.141 14 5 no 0.366 0 0
1 55 LEU QB 60 no 100.0 100.0 0.567 0.567 0.000 15 5 no 0.000 0 0
1 55 LEU QD 1 no 100.0 99.7 4.907 4.923 0.017 35 15 no 0.152 0 0
1 56 SER QB 27 no 90.0 13.7 0.029 0.212 0.183 18 4 no 0.443 0 0
1 57 GLU QB 114 no 100.0 35.8 0.055 0.154 0.099 11 2 no 0.258 0 0
1 57 GLU QG 190 no 100.0 91.2 1.164 1.277 0.113 7 2 no 0.368 0 0
1 58 VAL QG 20 no 100.0 97.8 2.566 2.624 0.058 20 4 no 0.275 0 0
1 59 SER QB 26 no 35.0 14.1 0.002 0.014 0.012 18 4 no 0.151 0 0
1 60 SER QB 252 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 VAL QG 6 no 100.0 100.0 18.860 18.862 0.001 29 12 no 0.066 0 0
1 62 PRO QB 80 no 100.0 100.0 0.002 0.002 0.000 13 3 no 0.094 0 0
1 62 PRO QD 67 no 100.0 99.4 1.504 1.513 0.010 15 7 no 0.182 0 0
1 62 PRO QG 204 no 100.0 92.1 0.279 0.302 0.024 6 1 no 0.260 0 0
1 63 VAL QG 42 no 100.0 100.0 8.995 8.995 0.000 16 4 no 0.000 0 0
1 65 GLU QB 160 no 10.0 94.8 0.154 0.162 0.008 9 4 no 0.120 0 0
1 65 GLU QG 236 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 66 LEU QB 59 no 100.0 98.8 5.618 5.686 0.068 15 5 no 0.297 0 0
1 66 LEU QD 16 no 50.0 15.8 0.007 0.045 0.038 22 9 no 0.206 0 0
1 67 VAL QG 3 no 100.0 99.4 1.966 1.978 0.012 30 8 no 0.138 0 0
1 68 ARG QB 187 no 100.0 99.0 1.831 1.850 0.019 7 1 no 0.161 0 0
1 68 ARG QG 171 no 100.0 100.0 3.084 3.084 0.000 8 2 no 0.000 0 0
1 69 LEU QB 177 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 69 LEU QD 200 no 100.0 100.0 2.180 2.180 0.000 6 0 no 0.000 0 0
1 70 PHE QB 113 no 95.0 39.1 0.023 0.059 0.036 11 2 no 0.284 0 0
1 71 GLY QA 57 yes 100.0 100.0 0.148 0.148 0.000 15 4 no 0.000 0 0
1 72 LYS QB 235 no 100.0 100.0 0.043 0.043 0.000 4 1 no 0.000 0 0
1 72 LYS QG 234 no 100.0 100.0 0.008 0.008 0.000 4 1 no 0.113 0 0
1 73 LYS QB 216 no 100.0 99.9 0.230 0.230 0.000 5 0 no 0.033 0 0
1 73 LYS QD 156 no 100.0 88.0 0.926 1.053 0.126 9 3 no 0.326 0 0
1 73 LYS QG 203 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 74 LEU QB 77 no 100.0 98.6 7.837 7.947 0.110 14 6 no 0.304 0 0
1 74 LEU QD 9 no 100.0 100.0 8.601 8.601 0.000 26 10 no 0.000 0 0
1 75 PHE QB 186 no 20.0 100.0 0.001 0.001 0.000 7 1 no 0.000 0 0
1 76 VAL QG 29 no 100.0 99.4 2.670 2.686 0.016 18 5 no 0.171 0 0
1 77 GLU QB 66 no 100.0 100.0 0.209 0.209 0.000 15 7 no 0.000 0 0
1 77 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 78 LEU QB 72 no 100.0 97.5 3.192 3.273 0.081 14 2 no 0.318 0 0
1 78 LEU QD 24 no 100.0 98.6 2.872 2.914 0.042 19 6 no 0.263 0 0
1 79 ILE QG 40 no 100.0 88.6 2.784 3.140 0.357 16 1 no 0.360 0 0
1 80 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 80 GLU QG 15 no 100.0 82.2 0.034 0.041 0.007 22 8 no 0.214 0 0
1 81 GLY QA 215 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 82 HIS QB 51 no 100.0 100.0 3.020 3.021 0.001 15 0 no 0.081 0 0
1 83 PRO QB 154 no 100.0 74.3 0.057 0.077 0.020 9 2 no 0.156 0 0
1 83 PRO QD 153 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 84 GLU QB 189 no 100.0 99.1 0.017 0.017 0.000 7 2 no 0.159 0 0
1 84 GLU QG 226 no 80.0 21.6 0.033 0.151 0.118 4 0 no 0.421 0 0
1 85 ILE QG 149 no 100.0 96.6 2.690 2.783 0.094 9 1 no 0.366 0 0
1 87 ASN QB 71 no 100.0 99.9 0.092 0.092 0.000 14 2 no 0.026 0 0
1 88 GLU QB 145 no 100.0 98.6 0.417 0.423 0.006 9 0 no 0.105 0 0
1 88 GLU QG 248 no 100.0 98.5 1.051 1.066 0.015 3 2 no 0.159 0 0
1 89 MET QB 36 no 100.0 99.6 4.405 4.422 0.018 17 6 no 0.180 0 0
1 89 MET QG 89 no 100.0 94.9 2.645 2.789 0.143 13 6 no 0.323 0 0
1 90 LYS QB 65 no 100.0 88.7 0.162 0.183 0.021 15 7 no 0.159 0 0
1 90 LYS QD 197 no 100.0 96.4 2.472 2.565 0.093 7 5 no 0.323 0 0
1 90 LYS QE 244 no 100.0 98.9 3.435 3.474 0.039 3 0 no 0.208 0 0
1 90 LYS QG 91 no 100.0 100.0 0.269 0.269 0.000 13 8 no 0.000 0 0
1 91 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 92 SER QB 176 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.037 0 0
1 93 PHE QB 126 no 100.0 98.2 2.387 2.430 0.043 10 0 no 0.193 0 0
1 94 ASP QB 33 no 100.0 99.5 4.572 4.595 0.023 17 3 no 0.137 0 0
1 95 LEU QB 129 no 100.0 100.0 3.396 3.396 0.000 10 1 no 0.000 0 0
1 95 LEU QD 19 no 100.0 92.6 0.650 0.702 0.052 20 4 no 0.292 0 0
1 96 LEU QB 55 no 100.0 94.8 0.282 0.297 0.015 15 3 no 0.153 0 0
1 96 LEU QD 12 no 100.0 99.4 6.058 6.096 0.038 24 8 no 0.272 0 0
1 97 SER QB 175 no 95.0 42.4 0.002 0.004 0.002 7 0 no 0.167 0 0
1 98 LYS QB 185 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 98 LYS QD 105 no 60.0 17.2 0.019 0.113 0.094 12 7 no 0.366 0 0
1 98 LYS QE 194 no 100.0 99.0 6.528 6.594 0.066 7 3 no 0.245 0 0
1 98 LYS QG 211 no 15.0 100.0 0.011 0.011 0.000 6 3 no 0.000 0 0
1 99 ILE QG 184 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 100 ASP QB 202 no 100.0 100.0 0.016 0.016 0.000 6 1 no 0.170 0 0
1 101 SER QB 214 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 102 PHE QB 167 no 100.0 100.0 0.278 0.278 0.000 8 1 no 0.003 0 0
1 103 ILE QG 166 no 85.0 98.4 1.460 1.483 0.023 8 1 no 0.226 0 0
1 104 HIS QB 128 no 100.0 0.0 0.000 0.001 0.001 10 1 no 0.067 0 0
1 105 VAL QG 98 no 100.0 100.0 0.092 0.092 0.000 12 4 no 0.298 0 0
1 106 GLU QB 134 no 100.0 93.2 0.219 0.235 0.016 10 2 no 0.144 0 0
1 106 GLU QG 233 no 100.0 99.7 0.035 0.035 0.000 4 1 no 0.231 0 0
1 107 VAL QG 25 no 100.0 100.0 0.300 0.300 0.000 18 2 no 0.000 0 0
1 108 TYR QB 170 no 100.0 100.0 0.270 0.270 0.000 8 2 no 0.000 0 0
1 109 LYS QB 47 no 100.0 99.9 2.561 2.562 0.002 16 7 no 0.062 0 0
1 109 LYS QD 174 no 100.0 98.8 1.211 1.226 0.015 8 3 no 0.146 0 0
1 109 LYS QE 195 no 100.0 100.0 0.026 0.026 0.000 7 4 no 0.158 0 0
1 109 LYS QG 117 no 100.0 95.8 0.280 0.292 0.012 11 3 no 0.146 0 0
1 110 LEU QB 35 no 100.0 99.9 4.763 4.767 0.004 17 4 no 0.090 0 0
1 110 LEU QD 76 no 100.0 100.0 0.048 0.048 0.000 14 6 no 0.000 0 0
1 111 TYR QB 125 no 100.0 100.0 0.630 0.630 0.000 10 0 no 0.000 0 0
1 112 PRO QB 232 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 112 PRO QD 152 no 100.0 100.0 0.245 0.245 0.000 9 2 no 0.000 0 0
1 112 PRO QG 218 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 113 GLN QB 221 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 113 GLN QG 210 no 100.0 100.0 0.385 0.385 0.000 6 3 no 0.000 0 0
1 115 GLU QB 231 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 115 GLU QG 201 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 116 LEU QB 251 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QD 193 no 100.0 100.0 0.101 0.101 0.000 7 3 no 0.000 0 0
1 117 PRO QD 261 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 LYS QB 121 no 100.0 100.0 0.591 0.591 0.000 11 4 no 0.000 0 0
1 118 LYS QE 255 no 100.0 100.0 2.591 2.591 0.000 2 1 no 0.000 0 0
1 118 LYS QG 173 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 119 PHE QB 148 no 100.0 100.0 0.016 0.016 0.000 9 1 no 0.170 0 0
1 121 CYS QB 165 no 100.0 69.6 0.265 0.381 0.116 8 1 no 0.356 0 0
1 122 ASP QB 46 no 100.0 98.3 1.129 1.149 0.020 16 7 no 0.180 0 0
1 123 ARG QB 97 no 100.0 95.9 0.689 0.718 0.029 12 4 no 0.184 0 0
1 123 ARG QD 106 no 100.0 94.5 0.402 0.426 0.023 12 8 no 0.144 0 0
1 123 ARG QG 84 no 100.0 99.9 1.995 1.997 0.002 13 4 no 0.061 0 0
1 124 LEU QB 38 no 100.0 95.1 0.803 0.844 0.042 17 7 no 0.265 0 0
1 124 LEU QD 17 no 100.0 97.8 0.999 1.021 0.022 22 11 no 0.180 0 0
1 125 GLY QA 183 no 100.0 100.0 0.063 0.063 0.000 7 1 no 0.000 0 0
1 126 ASP QB 213 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 127 ASN QB 133 no 100.0 98.0 0.311 0.317 0.006 10 2 no 0.105 0 0
1 128 ASP QB 31 no 100.0 100.0 0.366 0.367 0.000 18 7 no 0.028 0 0
1 129 ILE QG 63 no 100.0 99.0 4.023 4.063 0.040 15 6 no 0.153 0 0
1 130 ARG QB 37 no 100.0 97.3 0.804 0.826 0.022 17 7 no 0.180 0 0
1 130 ARG QD 49 no 100.0 98.2 6.618 6.737 0.120 16 9 no 0.279 0 0
1 130 ARG QG 96 no 100.0 100.0 2.980 2.980 0.000 12 4 no 0.001 0 0
1 131 LEU QB 7 no 100.0 94.1 0.830 0.883 0.052 28 6 no 0.276 0 0
1 131 LEU QD 192 no 100.0 100.0 0.067 0.067 0.000 7 3 no 0.000 0 0
1 132 HIS QB 144 no 100.0 100.0 2.413 2.413 0.000 9 0 no 0.029 0 0
1 133 TYR QB 163 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 134 GLN QB 83 no 75.0 66.3 0.001 0.001 0.000 13 4 no 0.073 0 0
1 134 GLN QG 132 no 95.0 93.3 0.029 0.031 0.002 10 2 no 0.205 0 0
1 135 SER QB 225 no 100.0 100.0 0.622 0.622 0.000 4 0 no 0.000 0 0
1 136 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 136 LYS QG 247 no 70.0 97.2 0.120 0.123 0.003 3 1 no 0.192 0 0
1 137 ARG QB 260 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 137 ARG QG 254 no 100.0 100.0 0.217 0.217 0.000 2 1 no 0.000 0 0
1 138 PRO QB 243 no 100.0 100.0 1.137 1.137 0.000 3 0 no 0.000 0 0
1 138 PRO QD 259 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.128 0 0
1 138 PRO QG 182 no 100.0 94.6 0.262 0.277 0.015 7 1 no 0.159 0 0
1 139 PHE QB 44 no 100.0 99.6 0.553 0.556 0.002 16 6 no 0.103 0 0
1 141 SER QB 172 no 100.0 100.0 1.797 1.797 0.000 8 3 no 0.000 0 0
1 142 PHE QB 100 no 100.0 100.0 0.007 0.007 0.000 12 5 no 0.112 0 0
1 144 GLU QB 147 no 100.0 99.6 0.001 0.001 0.000 9 1 no 0.049 0 0
1 144 GLU QG 41 no 100.0 68.6 0.037 0.054 0.017 16 3 no 0.101 0 0
1 145 GLY QA 120 no 100.0 95.5 0.208 0.218 0.010 11 4 no 0.161 0 0
1 146 LEU QB 242 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 146 LEU QD 62 no 100.0 99.6 0.798 0.801 0.003 15 6 no 0.142 0 0
1 147 LEU QB 188 no 100.0 96.6 1.593 1.649 0.056 7 2 no 0.274 0 0
1 147 LEU QD 23 no 100.0 96.9 1.824 1.882 0.058 19 5 no 0.276 0 0
1 148 ASP QB 34 no 100.0 98.9 8.057 8.147 0.090 17 4 no 0.298 0 0
1 149 GLY QA 109 no 100.0 100.0 1.479 1.479 0.000 11 1 no 0.000 0 0
1 150 CYS QB 130 no 100.0 100.0 0.052 0.052 0.000 10 2 no 0.292 0 0
1 152 GLU QB 181 no 100.0 100.0 0.009 0.009 0.000 7 1 no 0.113 0 0
1 153 TYR QB 108 yes 100.0 97.5 0.124 0.127 0.003 11 1 no 0.086 0 0
1 154 PHE QB 162 no 100.0 96.4 3.280 3.402 0.122 8 0 no 0.289 0 0
1 155 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 155 LYS QD 230 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 155 LYS QE 253 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 155 LYS QG 229 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 156 GLU QB 79 no 100.0 100.0 0.481 0.481 0.000 13 2 no 0.001 0 0
1 156 GLU QG 169 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 157 ASP QB 143 no 100.0 100.0 0.038 0.038 0.000 9 0 no 0.009 0 0
1 158 PHE QB 50 no 100.0 99.9 0.315 0.315 0.000 15 0 no 0.083 0 0
1 160 ILE QG 82 no 100.0 94.9 3.222 3.397 0.175 13 4 no 0.402 0 0
1 161 SER QB 112 no 100.0 100.0 4.529 4.530 0.000 11 2 no 0.074 0 0
1 162 ARG QB 111 no 100.0 99.7 4.387 4.398 0.011 11 2 no 0.117 0 0
1 162 ARG QD 124 no 100.0 71.0 0.041 0.058 0.017 11 7 no 0.134 0 0
1 162 ARG QG 241 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 164 PRO QB 142 no 100.0 99.9 2.485 2.487 0.002 10 5 no 0.088 0 0
1 164 PRO QD 81 no 100.0 100.0 0.000 0.000 0.000 13 4 no 0.034 0 0
1 164 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 165 GLU QB 180 no 100.0 99.7 0.630 0.631 0.002 7 1 no 0.088 0 0
1 165 GLU QG 240 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 167 GLN QB 61 no 100.0 26.0 0.009 0.035 0.026 15 6 no 0.134 0 0
1 167 GLN QG 56 no 100.0 83.8 0.791 0.944 0.153 15 4 no 0.262 0 0
1 168 ASP QB 179 no 100.0 100.0 0.032 0.032 0.000 7 1 no 0.000 0 0
1 169 SER QB 224 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 170 GLU QB 250 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 GLU QG 239 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 172 ASP QB 199 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 173 VAL QG 22 no 100.0 99.8 8.109 8.124 0.015 19 3 no 0.140 0 0
1 174 ILE QG 107 no 15.0 96.5 0.163 0.169 0.006 11 1 no 0.141 0 0
1 175 PHE QB 13 no 100.0 100.0 0.035 0.035 0.000 22 5 no 0.000 0 0
1 176 ASN QB 95 no 100.0 100.0 1.072 1.072 0.000 12 3 no 0.000 0 0
1 177 ILE QG 11 no 100.0 97.8 6.597 6.748 0.151 25 7 no 0.293 0 0
1 179 ARG QB 168 no 100.0 87.1 1.029 1.182 0.152 8 2 no 0.307 0 0
1 179 ARG QD 228 no 100.0 98.9 3.378 3.414 0.037 4 1 no 0.212 0 0
1 179 ARG QG 223 no 35.0 22.0 0.019 0.085 0.066 5 3 no 0.294 0 0
1 181 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 181 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 181 PRO QG 141 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 182 ARG QB 222 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 182 ARG QD 209 no 100.0 100.0 1.127 1.127 0.000 6 3 no 0.000 0 0
1 182 ARG QG 58 no 100.0 65.5 0.073 0.111 0.038 15 5 no 0.307 0 0
1 183 GLY QA 238 no 100.0 41.5 0.060 0.144 0.084 3 0 no 0.308 0 0
1 185 GLU QB 258 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 186 ASN QB 257 no 100.0 100.0 0.025 0.025 0.000 1 0 no 0.214 0 0
1 187 LEU QB 256 no 15.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
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