NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
432302 |
2jrl   |
15334 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jrl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 294
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 5.1
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 10.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 94.820
_Stereo_assign_list.Total_e_high_states 604.346
_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 242 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LYS QB 168 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 2 LYS QD 136 no 35.0 80.1 0.016 0.020 0.004 6 4 no 0.254 0 0
1 2 LYS QE 167 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 2 LYS QG 128 no 90.0 93.2 0.865 0.927 0.063 6 1 no 0.612 0 1
1 3 ARG QG 292 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 5 LEU QD 18 no 100.0 0.0 0.000 0.008 0.008 14 2 no 0.253 0 0
1 6 VAL QG 17 no 100.0 0.0 0.000 0.015 0.015 14 2 no 0.513 0 1
1 7 VAL QG 6 no 100.0 0.0 0.000 0.004 0.004 18 2 no 0.196 0 0
1 8 ASP QB 291 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 ASP QB 170 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 10 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 SER QB 258 no 90.0 29.8 0.001 0.005 0.003 2 2 no 0.256 0 0
1 17 LEU QB 100 yes 95.0 92.5 2.928 3.166 0.238 8 3 no 0.200 0 0
1 17 LEU QD 36 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.256 0 0
1 18 SER QB 250 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 21 LEU QB 216 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 21 LEU QD 40 no 25.0 65.3 0.006 0.010 0.003 11 2 no 0.163 0 0
1 22 GLU QB 160 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 22 GLU QG 159 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 23 GLU QB 241 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 24 GLU QB 166 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 26 TYR QB 98 no 95.0 100.0 0.001 0.001 0.000 8 2 no 0.095 0 0
1 26 TYR QD 42 no 100.0 100.0 3.753 3.753 0.000 11 4 no 0.000 0 0
1 26 TYR QE 52 no 100.0 100.0 1.689 1.689 0.000 10 3 no 0.000 0 0
1 27 HIS QB 215 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 28 PRO QB 86 no 100.0 81.0 4.694 5.795 1.101 8 1 yes 1.084 20 20
1 28 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 28 PRO QG 290 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ASP QB 165 no 15.0 100.0 0.007 0.007 0.000 5 2 no 0.000 0 0
1 32 LYS QB 145 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 32 LYS QG 50 no 100.0 50.3 0.892 1.776 0.883 10 2 yes 1.036 1 20
1 34 LEU QD 2 no 100.0 0.0 0.000 0.205 0.205 22 8 yes 0.632 0 11
1 35 ARG QB 214 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 35 ARG QD 108 no 100.0 32.7 0.208 0.635 0.427 7 2 yes 0.867 0 18
1 35 ARG QG 158 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 36 GLU QG 144 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 39 LYS QB 289 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 LYS QG 288 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 LYS QE 127 no 55.0 0.7 0.006 0.874 0.868 6 1 yes 1.441 7 13
1 42 LYS QG 190 no 100.0 100.0 0.004 0.004 0.000 4 1 no 0.181 0 0
1 43 GLU QB 294 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 GLU QG 85 no 75.0 100.0 0.013 0.013 0.000 8 1 no 0.000 0 0
1 44 LEU QB 68 yes 95.0 92.2 0.104 0.113 0.009 9 2 no 0.272 0 0
1 44 LEU QD 240 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PHE QB 239 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PHE QD 143 no 100.0 98.2 17.410 17.728 0.318 5 0 yes 0.606 0 19
1 45 PHE QE 60 no 100.0 82.8 45.326 54.737 9.412 9 1 yes 2.350 60 61
1 47 PRO QB 112 no 100.0 88.8 0.167 0.189 0.021 7 5 no 0.000 0 0
1 47 PRO QD 82 no 100.0 100.0 0.212 0.212 0.000 8 0 no 0.000 0 0
1 47 PRO QG 107 no 100.0 51.1 0.762 1.491 0.730 7 2 yes 0.970 0 20
1 48 VAL QG 4 no 100.0 0.0 0.000 0.022 0.022 20 2 no 0.342 0 0
1 50 VAL QG 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LEU QB 218 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 51 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.019 0 0
1 52 ASP QB 238 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 81 no 0.0 0.0 0.000 15.162 15.162 8 0 yes 3.684 40 40
1 54 TRP QB 287 no 60.0 100.0 0.054 0.054 0.000 1 0 no 0.000 0 0
1 55 MET QB 257 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 PRO QB 189 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 56 PRO QD 54 no 100.0 95.4 0.076 0.079 0.004 10 4 no 0.000 0 0
1 56 PRO QG 157 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 57 ASP QB 237 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLY QA 126 no 100.0 100.0 0.115 0.115 0.000 6 1 no 0.000 0 0
1 59 ASP QB 67 no 100.0 100.0 0.051 0.051 0.000 9 2 no 0.000 0 0
1 60 GLY QA 26 no 95.0 100.0 0.201 0.201 0.000 13 6 no 0.000 0 0
1 61 VAL QG 24 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.065 0 0
1 62 ASN QB 70 yes 100.0 93.2 2.067 2.217 0.150 9 3 no 0.635 0 7
1 63 PHE QB 156 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 63 PHE QD 134 no 55.0 82.6 0.074 0.089 0.016 6 3 no 0.000 0 0
1 63 PHE QE 236 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 249 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 66 PHE QB 188 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 66 PHE QD 286 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 PHE QE 12 no 100.0 99.7 13.278 13.318 0.040 15 4 no 0.324 0 0
1 68 LYS QB 187 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 68 LYS QE 213 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 68 LYS QG 186 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 69 GLU QB 185 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 69 GLU QG 184 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 70 ASN QB 183 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 70 ASN QD 174 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 SER QB 285 no 100.0 100.0 0.058 0.058 0.000 1 0 no 0.000 0 0
1 72 PRO QB 235 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 202 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 PRO QG 234 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 212 no 10.0 52.9 0.039 0.074 0.035 3 1 no 0.407 0 0
1 74 SER QB 233 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 76 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 VAL QG 96 no 100.0 0.0 0.000 1.203 1.203 8 2 no 0.000 0 0
1 81 GLY QA 284 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 HIS QB 232 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLY QA 80 no 100.0 91.8 1.805 1.967 0.162 8 0 no 0.507 0 1
1 84 SER QB 283 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 VAL QG 173 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QB 282 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 LYS QE 256 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 90 LYS QG 231 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QB 248 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 93 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 93 LYS QG 102 no 100.0 100.0 0.033 0.033 0.000 7 0 no 0.359 0 0
1 94 LYS QB 211 no 5.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 94 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 94 LYS QE 39 no 100.0 100.0 0.187 0.187 0.000 11 2 no 0.000 0 0
1 94 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 95 GLY QA 247 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 97 TYR QB 201 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 97 TYR QD 29 yes 100.0 100.0 6.091 6.092 0.000 12 1 no 0.092 0 0
1 97 TYR QE 66 yes 100.0 98.3 10.381 10.556 0.175 9 2 no 0.583 0 4
1 98 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 99 PHE QB 79 no 100.0 100.0 1.244 1.244 0.000 8 0 no 0.000 0 0
1 99 PHE QD 35 no 70.0 51.4 4.524 8.793 4.269 12 2 yes 2.459 42 62
1 99 PHE QE 142 no 70.0 56.1 0.149 0.266 0.117 5 0 no 0.690 0 6
1 100 LEU QB 94 no 100.0 100.0 0.045 0.045 0.000 8 2 no 0.000 0 0
1 100 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 101 GLU QG 200 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 102 LYS QD 281 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 LYS QE 280 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 LYS QG 279 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 104 PHE QB 199 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 104 PHE QD 59 yes 100.0 100.0 21.034 21.034 0.000 9 1 no 0.000 0 0
1 104 PHE QE 48 yes 100.0 99.5 38.095 38.294 0.199 10 1 no 0.521 0 2
1 105 SER QB 210 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 106 VAL QG 132 no 100.0 0.0 0.000 0.105 0.105 6 2 no 0.273 0 0
1 107 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 107 GLU QG 155 no 95.0 60.7 1.303 2.145 0.842 5 1 yes 1.461 7 17
1 108 ARG QB 198 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 108 ARG QD 278 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 109 PHE QB 65 no 100.0 98.4 3.364 3.420 0.056 9 2 no 0.346 0 0
1 109 PHE QD 23 no 95.0 95.2 10.825 11.373 0.548 14 4 yes 2.121 3 5
1 109 PHE QE 47 no 85.0 20.3 1.194 5.883 4.689 10 1 yes 2.042 15 29
1 110 LEU QB 110 no 100.0 98.7 0.048 0.049 0.001 7 3 no 0.000 0 0
1 110 LEU QD 10 yes 90.0 74.2 0.514 0.693 0.179 16 5 yes 1.337 1 1
1 114 LYS QB 277 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 LYS QG 124 no 95.0 100.0 0.139 0.139 0.000 6 1 no 0.000 0 0
1 115 HIS QB 154 no 100.0 96.8 0.867 0.896 0.029 5 1 no 0.251 0 0
1 117 PHE QB 93 no 100.0 99.6 1.090 1.094 0.004 8 2 no 0.254 0 0
1 117 PHE QD 20 no 100.0 100.0 19.430 19.430 0.000 14 3 no 0.000 0 0
1 117 PHE QE 16 no 100.0 100.0 39.233 39.234 0.000 14 2 no 0.059 0 0
1 118 GLU QB 276 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 GLU QG 255 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 120 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 120 TYR QD 58 no 50.0 4.6 0.166 3.637 3.471 9 1 yes 1.668 30 32
1 120 TYR QE 197 no 50.0 2.9 0.016 0.542 0.526 3 0 yes 1.035 10 10
2 1 MET QG 230 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 2 LYS QD 135 no 50.0 79.0 0.020 0.025 0.005 6 4 no 0.212 0 0
2 2 LYS QE 163 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 2 LYS QG 123 no 85.0 82.1 0.748 0.911 0.163 6 1 yes 1.024 2 3
2 3 ARG QG 275 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 5 LEU QD 15 no 100.0 0.0 0.000 0.003 0.003 14 2 no 0.226 0 0
2 6 VAL QG 14 no 100.0 0.0 0.000 0.023 0.023 14 2 no 0.671 0 1
2 7 VAL QG 5 no 100.0 0.0 0.000 0.009 0.009 18 2 no 0.287 0 0
2 8 ASP QB 274 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 ASP QB 169 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
2 10 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 16 SER QB 254 no 90.0 66.1 0.026 0.039 0.013 2 2 no 0.588 0 1
2 17 LEU QB 99 yes 95.0 84.7 3.432 4.051 0.619 8 3 no 0.155 0 0
2 17 LEU QD 33 no 100.0 0.0 0.000 0.039 0.039 12 2 no 0.588 0 1
2 18 SER QB 246 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 21 LEU QB 209 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 21 LEU QD 38 no 15.0 16.9 0.003 0.017 0.014 11 2 no 0.353 0 0
2 22 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 22 GLU QG 152 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 23 GLU QB 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 24 GLU QB 162 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 26 TYR QB 92 no 100.0 100.0 0.012 0.012 0.000 8 2 no 0.341 0 0
2 26 TYR QD 41 no 100.0 100.0 3.812 3.812 0.000 11 4 no 0.000 0 0
2 26 TYR QE 51 no 100.0 100.0 2.287 2.287 0.000 10 3 no 0.000 0 0
2 27 HIS QB 208 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 28 PRO QB 84 no 100.0 81.1 4.690 5.783 1.093 8 1 yes 1.073 19 20
2 28 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
2 28 PRO QG 273 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 29 ASP QB 161 no 5.0 100.0 0.002 0.002 0.000 5 2 no 0.000 0 0
2 32 LYS QB 140 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 32 LYS QG 49 no 100.0 51.6 0.906 1.754 0.849 10 2 yes 0.998 0 20
2 34 LEU QD 1 no 100.0 0.0 0.000 0.155 0.155 22 8 no 0.581 0 9
2 35 ARG QB 207 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 35 ARG QD 106 no 95.0 34.6 0.191 0.551 0.360 7 2 yes 0.867 0 14
2 35 ARG QG 151 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 36 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 39 LYS QB 272 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 39 LYS QG 271 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 42 LYS QE 122 no 65.0 19.5 0.190 0.974 0.784 6 1 yes 1.633 8 15
2 42 LYS QG 182 no 100.0 100.0 0.002 0.002 0.000 4 1 no 0.202 0 0
2 43 GLU QB 293 no 100.0 77.2 0.107 0.139 0.032 1 1 no 0.345 0 0
2 43 GLU QG 83 no 65.0 100.0 0.008 0.008 0.000 8 1 no 0.000 0 0
2 44 LEU QB 64 no 85.0 52.2 0.032 0.061 0.029 9 2 no 0.345 0 0
2 44 LEU QD 228 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 PHE QB 227 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 PHE QD 138 no 100.0 98.4 17.236 17.512 0.276 5 0 yes 0.654 0 13
2 45 PHE QE 57 no 100.0 83.0 43.927 52.948 9.021 9 1 yes 2.444 59 61
2 47 PRO QB 111 no 100.0 92.0 0.152 0.165 0.013 7 5 no 0.000 0 0
2 47 PRO QD 77 no 100.0 100.0 0.230 0.230 0.000 8 0 no 0.000 0 0
2 47 PRO QG 105 no 100.0 50.6 0.733 1.448 0.715 7 2 yes 0.937 0 20
2 48 VAL QG 3 no 100.0 0.0 0.000 0.035 0.035 20 2 no 0.327 0 0
2 50 VAL QG 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 51 LEU QB 217 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 51 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 52 ASP QB 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 53 VAL QG 76 no 100.0 0.0 0.000 16.318 16.318 8 0 yes 3.679 40 40
2 54 TRP QB 270 no 85.0 100.0 0.077 0.077 0.000 1 0 no 0.000 0 0
2 55 MET QB 253 no 10.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 56 PRO QB 181 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 56 PRO QD 53 no 100.0 97.1 0.086 0.088 0.003 10 4 no 0.000 0 0
2 56 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 57 ASP QB 225 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 GLY QA 121 no 100.0 100.0 0.109 0.109 0.000 6 1 no 0.000 0 0
2 59 ASP QB 63 no 100.0 100.0 0.058 0.058 0.000 9 2 no 0.000 0 0
2 60 GLY QA 25 no 100.0 100.0 0.221 0.221 0.000 13 6 no 0.000 0 0
2 61 VAL QG 22 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.064 0 0
2 62 ASN QB 69 yes 100.0 94.3 1.864 1.977 0.113 9 3 no 0.695 0 4
2 63 PHE QB 149 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 63 PHE QD 133 no 50.0 100.0 0.081 0.081 0.000 6 3 no 0.000 0 0
2 63 PHE QE 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 ASP QB 245 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 66 PHE QB 180 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 66 PHE QD 269 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 66 PHE QE 11 no 100.0 99.8 12.762 12.788 0.026 15 4 no 0.265 0 0
2 68 LYS QB 179 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 68 LYS QE 206 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 68 LYS QG 178 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 69 GLU QB 177 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 69 GLU QG 176 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 70 ASN QB 175 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 70 ASN QD 172 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 71 SER QB 268 no 80.0 100.0 0.042 0.042 0.000 1 0 no 0.000 0 0
2 72 PRO QB 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 PRO QD 196 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 72 PRO QG 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 73 ASP QB 205 no 10.0 53.4 0.026 0.048 0.022 3 1 no 0.200 0 0
2 74 SER QB 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 75 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
2 76 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 78 VAL QG 90 no 100.0 0.0 0.000 1.170 1.170 8 2 no 0.000 0 0
2 81 GLY QA 267 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 82 HIS QB 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 83 GLY QA 75 no 100.0 91.5 1.791 1.958 0.167 8 0 no 0.526 0 3
2 84 SER QB 266 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 89 VAL QG 171 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 90 LYS QB 265 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 90 LYS QE 252 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 90 LYS QG 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 93 LYS QB 244 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 93 LYS QD 103 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.010 0 0
2 93 LYS QG 101 no 100.0 100.0 0.028 0.028 0.000 7 0 no 0.340 0 0
2 94 LYS QB 204 no 15.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 94 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 94 LYS QE 37 no 100.0 100.0 0.196 0.196 0.000 11 2 no 0.000 0 0
2 94 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
2 95 GLY QA 243 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 97 TYR QB 195 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 97 TYR QD 27 yes 100.0 100.0 6.065 6.065 0.000 12 1 no 0.000 0 0
2 97 TYR QE 62 yes 100.0 98.3 10.139 10.315 0.175 9 2 no 0.559 0 3
2 98 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 99 PHE QB 74 no 100.0 100.0 1.158 1.158 0.000 8 0 no 0.000 0 0
2 99 PHE QD 32 no 70.0 50.0 4.318 8.641 4.323 12 2 yes 2.468 42 63
2 99 PHE QE 137 no 70.0 63.5 0.181 0.285 0.104 5 0 no 0.688 0 5
2 100 LEU QB 88 no 95.0 100.0 0.050 0.050 0.000 8 2 no 0.000 0 0
2 100 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
2 101 GLU QG 194 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 102 LYS QD 264 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 102 LYS QE 263 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 102 LYS QG 262 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 104 PHE QB 193 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 104 PHE QD 56 yes 100.0 100.0 20.913 20.913 0.000 9 1 no 0.000 0 0
2 104 PHE QE 46 yes 100.0 99.5 38.195 38.394 0.199 10 1 no 0.518 0 1
2 105 SER QB 203 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 106 VAL QG 130 no 100.0 0.0 0.000 0.122 0.122 6 2 no 0.299 0 0
2 107 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 107 GLU QG 148 no 95.0 61.7 1.332 2.159 0.827 5 1 yes 1.208 8 16
2 108 ARG QB 192 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 108 ARG QD 261 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 109 PHE QB 61 no 100.0 98.9 3.224 3.262 0.037 9 2 no 0.287 0 0
2 109 PHE QD 21 no 95.0 94.9 10.832 11.409 0.577 14 4 yes 2.126 4 5
2 109 PHE QE 45 no 45.0 8.1 0.520 6.381 5.862 10 1 yes 2.533 21 33
2 110 LEU QB 109 no 100.0 97.3 0.052 0.053 0.001 7 3 no 0.000 0 0
2 110 LEU QD 9 yes 90.0 73.0 0.497 0.681 0.183 16 5 yes 1.390 1 1
2 114 LYS QB 260 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 114 LYS QG 119 no 85.0 100.0 0.090 0.090 0.000 6 1 no 0.000 0 0
2 115 HIS QB 147 no 100.0 96.1 0.872 0.908 0.036 5 1 no 0.280 0 0
2 117 PHE QB 87 no 100.0 99.3 0.707 0.712 0.005 8 2 no 0.212 0 0
2 117 PHE QD 19 no 100.0 100.0 19.017 19.017 0.000 14 3 no 0.052 0 0
2 117 PHE QE 13 no 100.0 100.0 38.174 38.176 0.002 14 2 no 0.196 0 0
2 118 GLU QB 259 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 119 GLU QG 251 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 120 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 120 TYR QD 55 no 55.0 4.3 0.156 3.639 3.484 9 1 yes 1.703 31 33
2 120 TYR QE 191 no 55.0 16.5 0.097 0.585 0.488 3 0 yes 1.039 11 11
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