NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638304 |
6nx4   |
30569 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nx4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 239
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 6.7
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.058
_Stereo_assign_list.Total_e_high_states 127.974
_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 7 GLU QB 239 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 GLU QG 167 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 9 ILE QG 53 yes 85.0 59.6 0.119 0.199 0.080 7 1 no 0.805 0 3
1 11 GLY QA 166 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 12 LEU QB 238 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 LEU QD 207 no 85.0 15.8 0.009 0.058 0.049 2 2 no 0.884 0 2
1 13 GLY QA 187 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 14 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 LEU QD 206 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 MET QB 157 no 100.0 100.0 0.014 0.014 0.000 3 1 no 0.395 0 0
1 16 TYR QB 156 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 16 TYR QD 205 no 100.0 100.0 2.426 2.426 0.000 2 2 no 0.000 0 0
1 16 TYR QE 204 no 100.0 100.0 2.425 2.425 0.000 2 2 no 0.000 0 0
1 17 SER QB 186 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 18 GLN QB 237 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 GLN QG 203 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 20 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 23 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QB 202 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 LEU QD 236 no 25.0 47.2 0.051 0.109 0.058 1 1 no 0.884 0 2
1 26 ASP QB 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 185 no 20.0 18.8 0.098 0.518 0.421 2 1 yes 1.696 2 7
1 28 SER QB 142 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 LEU QB 201 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 LEU QD 134 no 35.0 63.1 0.099 0.156 0.058 4 3 no 0.884 0 2
1 30 LYS QB 155 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 30 LYS QD 235 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 LYS QG 234 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 GLU QB 40 no 90.0 99.6 0.014 0.014 0.000 8 3 no 0.384 0 0
1 31 GLU QG 200 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 GLU QB 106 no 90.0 81.7 0.030 0.037 0.007 5 4 no 0.424 0 0
1 33 GLU QG 133 no 100.0 100.0 0.005 0.005 0.000 4 3 no 0.213 0 0
1 34 GLU QB 132 no 90.0 66.5 0.008 0.012 0.004 4 3 no 0.424 0 0
1 34 GLU QG 138 no 5.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
1 35 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASN QD 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QB 154 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 36 LYS QD 169 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 36 LYS QE 137 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 LYS QG 60 no 5.0 100.0 0.002 0.002 0.000 7 4 no 0.000 0 0
1 38 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 38 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 38 LYS QE 105 no 65.0 6.6 0.006 0.093 0.087 5 4 no 0.823 0 2
1 38 LYS QG 79 no 100.0 96.7 0.090 0.093 0.003 6 4 no 0.823 0 2
1 39 GLY QA 218 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 PHE QB 126 no 10.0 5.4 0.002 0.044 0.042 4 2 no 0.575 0 1
1 40 PHE QD 199 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 PHE QE 175 no 100.0 100.0 5.183 5.183 0.000 2 0 no 0.000 0 0
1 41 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TYR QB 184 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 42 TYR QD 39 no 100.0 97.7 7.230 7.404 0.173 8 3 yes 1.058 1 4
1 42 TYR QE 153 no 100.0 100.0 2.292 2.292 0.000 3 1 no 0.000 0 0
1 43 LEU QB 23 no 100.0 63.3 0.693 1.095 0.402 10 5 no 0.000 0 0
1 43 LEU QD 64 no 80.0 86.0 1.957 2.275 0.318 7 5 no 0.993 0 9
1 44 LEU QB 7 yes 100.0 99.7 0.431 0.432 0.001 15 6 no 0.112 0 0
1 44 LEU QD 14 no 90.0 96.4 5.635 5.844 0.209 13 6 no 0.975 0 5
1 45 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 45 LYS QD 131 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 45 LYS QE 198 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 48 GLU QG 20 no 50.0 11.6 0.008 0.072 0.064 11 3 yes 1.169 1 1
1 50 GLY QA 84 no 100.0 100.0 0.745 0.745 0.000 5 0 no 0.000 0 0
1 51 ASP QB 174 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.156 0 0
1 52 ARG QB 217 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 ARG QG 216 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 53 GLN QE 215 no 15.0 69.7 0.173 0.248 0.075 1 0 yes 1.224 1 1
1 53 GLN QG 173 no 95.0 32.2 0.019 0.060 0.041 2 0 no 0.976 0 1
1 54 SER QB 74 no 95.0 90.9 0.011 0.013 0.001 6 2 no 0.000 0 0
1 55 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 MET QG 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 ILE QG 172 no 100.0 100.0 0.099 0.099 0.000 2 0 no 0.553 0 1
1 57 LEU QB 19 no 30.0 100.0 0.002 0.002 0.000 11 3 no 0.000 0 0
1 57 LEU QD 91 no 100.0 100.0 1.945 1.945 0.000 5 2 no 0.000 0 0
1 58 VAL QG 5 no 85.0 84.6 7.033 8.316 1.283 22 9 yes 1.755 6 14
1 60 ARG QB 124 yes 100.0 100.0 0.173 0.173 0.000 4 2 no 0.000 0 0
1 60 ARG QG 233 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 62 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 62 PHE QD 130 no 15.0 98.6 0.017 0.017 0.000 4 3 no 0.000 0 0
1 62 PHE QE 110 no 100.0 100.0 2.710 2.711 0.000 5 5 no 0.000 0 0
1 63 ASP QB 214 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 GLY QA 129 no 100.0 100.0 0.011 0.011 0.000 4 3 no 0.267 0 0
1 66 GLN QB 117 no 15.0 52.5 0.168 0.320 0.152 4 1 yes 1.204 1 2
1 66 GLN QG 213 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 ASN QB 152 no 5.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 67 ASN QD 232 no 100.0 93.3 0.099 0.106 0.007 1 1 no 0.459 0 0
1 68 LEU QB 31 no 100.0 100.0 0.053 0.053 0.000 9 5 no 0.669 0 1
1 68 LEU QD 1 no 100.0 99.8 5.086 5.097 0.011 33 15 no 0.267 0 0
1 69 SER QB 65 no 75.0 9.4 0.037 0.400 0.363 7 6 yes 1.289 1 2
1 70 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 70 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 70 PRO QG 123 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 71 ASP QB 212 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 ARG QB 34 no 100.0 100.0 0.019 0.019 0.000 8 2 no 0.238 0 0
1 72 ARG QD 78 yes 90.0 72.0 0.288 0.400 0.112 6 4 no 0.000 0 0
1 72 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 73 CYS QB 151 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 74 GLN QB 211 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 GLN QG 197 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 ASP QB 231 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 76 TRP QB 43 yes 100.0 70.8 1.459 2.061 0.602 8 5 no 0.772 0 3
1 77 LEU QB 8 yes 100.0 100.0 0.136 0.136 0.000 14 4 no 0.000 0 0
1 77 LEU QD 230 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 80 LEU QB 38 yes 100.0 100.0 0.235 0.235 0.000 8 3 no 0.000 0 0
1 80 LEU QD 229 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 81 HIS QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 83 TYR QB 104 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 83 TYR QD 86 no 100.0 100.0 8.182 8.182 0.000 5 1 no 0.000 0 0
1 83 TYR QE 83 no 100.0 100.0 2.055 2.055 0.000 5 0 no 0.000 0 0
1 84 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 84 ASN QD 196 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 87 LEU QB 27 no 20.0 100.0 0.011 0.011 0.000 10 8 no 0.000 0 0
1 87 LEU QD 10 no 80.0 81.2 1.629 2.006 0.377 14 8 yes 1.579 3 6
1 88 GLU QB 77 no 100.0 100.0 0.026 0.026 0.000 6 4 no 0.213 0 0
1 88 GLU QG 37 no 95.0 82.8 0.004 0.004 0.001 8 3 no 0.235 0 0
1 89 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 89 MET QG 122 no 100.0 100.0 0.044 0.044 0.000 4 2 no 0.498 0 0
1 91 ASP QB 103 no 85.0 89.7 0.000 0.000 0.000 5 4 no 0.060 0 0
1 92 CYS QB 116 yes 90.0 89.7 0.121 0.135 0.014 4 1 no 0.477 0 0
1 93 ASP QB 102 no 95.0 46.5 0.000 0.000 0.000 5 4 no 0.060 0 0
1 94 GLU QB 70 no 90.0 89.2 0.058 0.065 0.007 6 1 no 0.344 0 0
1 94 GLU QG 183 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 95 GLY QA 195 no 85.0 57.7 0.000 0.001 0.000 2 2 no 0.066 0 0
1 96 GLY QA 90 no 55.0 27.0 0.006 0.024 0.018 5 2 no 0.232 0 0
1 97 GLU QB 150 no 100.0 100.0 0.005 0.005 0.000 3 1 no 0.320 0 0
1 97 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 98 TYR QB 82 no 100.0 100.0 0.040 0.040 0.000 5 0 no 0.333 0 0
1 98 TYR QD 228 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 98 TYR QE 227 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 99 ASP QB 165 yes 95.0 92.8 0.112 0.121 0.009 3 2 no 0.319 0 0
1 100 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 101 MET QB 164 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 101 MET QG 149 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 102 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 102 GLN QG 99 no 50.0 56.8 0.081 0.143 0.062 5 3 no 0.811 0 5
1 103 ASP QB 114 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.019 0 0
1 104 GLU QB 119 no 80.0 80.9 0.009 0.011 0.002 4 2 no 0.195 0 0
1 105 PRO QG 226 no 100.0 100.0 0.041 0.041 0.000 1 1 no 0.903 0 1
1 107 TYR QB 113 no 100.0 100.0 0.459 0.459 0.000 4 1 no 0.000 0 0
1 107 TYR QD 46 no 100.0 94.8 8.535 9.001 0.466 8 6 yes 1.605 2 10
1 107 TYR QE 210 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 MET QB 98 yes 100.0 85.2 0.235 0.275 0.041 5 3 no 0.903 0 1
1 108 MET QG 194 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 109 MET QB 182 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 109 MET QG 225 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 110 LEU QB 36 no 100.0 100.0 0.041 0.041 0.000 8 3 no 0.904 0 1
1 110 LEU QD 4 no 90.0 87.7 7.424 8.468 1.044 27 12 yes 2.191 7 8
1 112 ARG QB 148 no 100.0 100.0 0.005 0.005 0.000 3 1 no 0.135 0 0
1 113 GLU QB 68 no 5.0 39.2 0.026 0.067 0.041 7 7 no 0.217 0 0
1 113 GLU QG 193 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 115 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 115 GLU QG 209 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.021 0 0
1 116 MET QB 224 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 116 MET QG 163 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 117 LEU QB 147 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 117 LEU QD 2 no 70.0 38.0 0.698 1.838 1.140 30 18 yes 1.804 12 14
1 118 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 118 PHE QD 146 no 25.0 100.0 0.008 0.008 0.000 3 1 no 0.000 0 0
1 118 PHE QE 141 no 10.0 100.0 0.015 0.015 0.000 3 0 no 0.000 0 0
1 120 GLY QA 85 no 5.0 100.0 0.027 0.027 0.000 5 1 no 0.000 0 0
1 121 GLY QA 223 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 122 TYR QB 192 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 122 TYR QD 222 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 123 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 124 LEU QB 26 no 100.0 100.0 0.121 0.121 0.000 10 7 no 0.000 0 0
1 124 LEU QD 6 no 90.0 81.0 4.742 5.851 1.109 18 10 yes 2.118 8 8
1 125 GLU QB 97 no 80.0 62.4 0.029 0.046 0.017 5 3 no 0.309 0 0
1 125 GLU QG 181 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 126 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 126 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 126 LYS QE 67 no 35.0 56.0 0.072 0.129 0.057 7 7 no 0.667 0 3
1 126 LYS QG 17 yes 90.0 86.1 1.663 1.932 0.268 12 7 no 0.667 0 5
1 127 ASP QB 109 no 60.0 87.2 0.248 0.284 0.036 5 5 no 0.480 0 0
1 128 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 128 PRO QD 45 no 80.0 95.7 0.717 0.749 0.032 8 6 no 0.623 0 2
1 128 PRO QG 47 yes 100.0 96.4 0.173 0.179 0.006 8 7 no 0.355 0 0
1 129 GLN QB 144 no 30.0 0.5 0.001 0.134 0.133 3 1 no 0.829 0 5
1 129 GLN QE 221 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 129 GLN QG 180 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 130 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 130 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 130 ARG QG 80 no 40.0 35.7 0.431 1.209 0.778 6 5 no 0.214 0 0
1 131 SER QB 220 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 132 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 133 ASP QB 128 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 134 LEU QB 18 no 10.0 99.9 0.055 0.055 0.000 11 3 no 0.028 0 0
1 134 LEU QD 3 no 95.0 90.2 7.178 7.954 0.776 28 16 yes 1.994 4 5
1 135 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 137 GLN QB 58 no 35.0 70.4 0.192 0.273 0.081 7 4 no 0.074 0 0
1 137 GLN QE 191 yes 100.0 47.2 0.160 0.339 0.179 2 2 no 0.000 0 0
1 137 GLN QG 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 140 GLU QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 GLU QG 73 no 55.0 15.7 0.036 0.228 0.192 6 2 yes 0.681 0 11
1 143 MET QB 24 yes 95.0 98.7 0.153 0.155 0.002 10 6 no 0.199 0 0
1 143 MET QG 54 no 5.0 55.8 0.113 0.203 0.090 7 2 no 0.830 0 3
1 144 GLU QB 16 no 50.0 97.1 0.487 0.502 0.015 13 10 no 0.902 0 16
1 144 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 146 MET QB 107 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 146 MET QG 95 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 147 LYS QB 162 no 100.0 100.0 0.010 0.010 0.000 3 2 no 0.452 0 0
1 148 GLY QA 33 yes 100.0 100.0 0.156 0.156 0.000 8 1 no 0.000 0 0
1 149 ARG QB 179 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 149 ARG QD 161 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 149 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 150 LEU QB 13 no 70.0 97.5 0.481 0.494 0.012 13 4 no 0.452 0 0
1 150 LEU QD 160 no 50.0 50.2 1.197 2.385 1.188 3 2 yes 1.422 10 22
1 152 ASN QB 49 no 100.0 100.0 0.066 0.066 0.000 7 0 no 0.325 0 0
1 153 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 153 GLN QE 219 no 25.0 72.6 0.280 0.386 0.106 1 1 no 0.509 0 1
1 153 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 154 TYR QB 12 yes 100.0 100.0 0.175 0.175 0.000 13 3 no 0.000 0 0
1 154 TYR QD 9 no 100.0 100.0 5.096 5.096 0.000 14 7 no 0.000 0 0
1 154 TYR QE 25 no 100.0 100.0 1.962 1.962 0.000 10 7 no 0.000 0 0
1 155 TYR QB 159 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 155 TYR QD 35 no 100.0 100.0 4.445 4.445 0.000 8 3 no 0.000 0 0
1 155 TYR QE 140 no 100.0 100.0 5.113 5.113 0.000 3 0 no 0.000 0 0
1 156 GLN QB 15 no 75.0 100.0 0.007 0.007 0.000 13 8 no 0.000 0 0
1 156 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 157 LYS QB 208 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 157 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 157 LYS QE 168 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 157 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 159 GLU QB 11 no 40.0 40.1 0.035 0.087 0.052 14 10 no 0.426 0 0
1 159 GLU QG 158 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 160 GLU QB 30 no 70.0 25.1 0.017 0.070 0.052 9 5 no 0.448 0 0
1 160 GLU QG 28 no 100.0 100.0 0.005 0.005 0.000 10 9 no 0.213 0 0
1 162 TRP QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 164 GLN QB 44 no 100.0 100.0 0.003 0.003 0.000 8 6 no 0.133 0 0
1 164 GLN QE 178 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 164 GLN QG 76 no 50.0 58.3 0.021 0.036 0.015 6 4 no 0.391 0 0
1 165 MET QB 93 no 100.0 100.0 0.019 0.019 0.000 5 3 no 0.441 0 0
1 165 MET QG 143 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 166 GLU QB 87 no 5.0 32.7 0.004 0.013 0.009 5 2 no 0.248 0 0
1 166 GLU QG 190 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 167 GLU QB 189 no 45.0 18.0 0.001 0.005 0.004 2 2 no 0.213 0 0
1 167 GLU QG 188 no 45.0 18.7 0.001 0.005 0.004 2 2 no 0.213 0 0
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