NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598026 |
2n83   |
25833 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n83
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 304
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 3.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 16.383
_Stereo_assign_list.Total_e_high_states 326.114
_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 GLY QA 215 no 90.0 94.9 0.384 0.405 0.021 4 0 no 0.310 0 0
1 2 LEU QB 146 no 90.0 43.2 0.007 0.016 0.009 6 0 no 0.220 0 0
1 2 LEU QD 31 no 100.0 95.0 2.192 2.307 0.115 17 4 no 0.887 0 1
1 3 TYR QB 46 no 100.0 100.0 0.944 0.944 0.000 12 1 no 0.000 0 0
1 4 SER QB 245 no 10.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 5 SER QB 184 no 60.0 100.0 0.420 0.420 0.000 5 1 no 0.000 0 0
1 6 LEU QB 54 no 100.0 98.3 1.989 2.024 0.034 12 9 no 0.185 0 0
1 6 LEU QD 12 no 100.0 99.2 2.225 2.242 0.017 22 15 no 0.186 0 0
1 7 PRO QB 132 no 30.0 47.5 0.052 0.110 0.058 7 4 no 0.204 0 0
1 7 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 7 PRO QG 183 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 8 PRO QB 280 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QD 284 no 100.0 100.0 0.349 0.349 0.000 2 1 no 0.000 0 0
1 8 PRO QG 176 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 LYS QB 81 no 100.0 100.0 0.031 0.031 0.000 9 5 no 0.000 0 0
1 10 LYS QD 248 no 100.0 99.4 4.977 5.005 0.028 3 1 no 0.293 0 0
1 10 LYS QG 133 no 100.0 0.0 0.000 0.004 0.004 7 5 no 0.125 0 0
1 11 ARG QB 214 no 100.0 0.0 0.000 0.064 0.064 4 0 no 0.274 0 0
1 11 ARG QD 182 no 100.0 0.0 0.000 0.043 0.043 5 1 no 0.378 0 0
1 11 ARG QG 131 no 100.0 100.0 0.004 0.004 0.000 7 4 no 0.204 0 0
1 12 GLU QB 175 no 100.0 95.4 0.466 0.488 0.022 5 0 no 0.215 0 0
1 12 GLU QG 300 no 70.0 82.7 0.119 0.144 0.025 1 0 no 0.500 0 0
1 13 GLU QB 128 no 100.0 99.2 4.229 4.262 0.034 7 3 no 0.293 0 0
1 13 GLU QG 154 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 14 VAL QG 19 no 100.0 96.4 1.568 1.627 0.059 19 8 no 0.554 0 1
1 15 GLU QB 58 no 100.0 91.6 0.282 0.308 0.026 11 5 no 0.232 0 0
1 15 GLU QG 108 no 80.0 58.2 0.078 0.134 0.056 8 6 no 0.554 0 1
1 16 LYS QB 181 no 100.0 98.9 0.551 0.557 0.006 5 1 no 0.152 0 0
1 16 LYS QE 304 no 100.0 99.7 1.919 1.925 0.007 1 1 no 0.171 0 0
1 16 LYS QG 279 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 104 no 50.0 92.9 0.122 0.131 0.009 8 3 no 0.171 0 0
1 17 LEU QD 79 no 100.0 96.7 3.869 4.001 0.132 9 4 no 0.490 0 0
1 18 LEU QB 66 no 100.0 100.0 0.024 0.024 0.000 10 5 no 0.000 0 0
1 18 LEU QD 47 no 100.0 99.8 10.004 10.019 0.015 12 3 no 0.232 0 0
1 19 ASN QB 49 no 90.0 99.3 1.247 1.256 0.009 12 4 no 0.168 0 0
1 19 ASN QD 303 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 GLY QA 213 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 SER QB 103 no 90.0 96.7 2.461 2.546 0.085 8 3 no 0.396 0 0
1 23 GLY QA 174 no 30.0 55.7 0.024 0.043 0.019 5 0 no 0.307 0 0
1 24 ASP QB 64 yes 100.0 69.7 0.338 0.485 0.147 10 4 no 0.626 0 2
1 27 ARG QB 130 no 100.0 100.0 0.162 0.162 0.000 7 4 no 0.000 0 0
1 27 ARG QD 102 no 100.0 99.4 0.118 0.119 0.001 8 3 no 0.065 0 0
1 27 ARG QG 101 no 90.0 100.0 0.041 0.041 0.000 8 3 no 0.000 0 0
1 28 HIS QB 55 no 100.0 93.4 0.230 0.247 0.016 11 0 no 0.366 0 0
1 29 LEU QB 42 yes 100.0 55.6 0.140 0.252 0.112 13 2 no 0.395 0 0
1 29 LEU QD 2 no 100.0 99.3 7.503 7.554 0.050 40 17 no 0.377 0 0
1 31 GLY QA 45 no 100.0 0.9 0.000 0.010 0.009 12 0 no 0.307 0 0
1 32 GLU QB 56 no 100.0 97.7 3.077 3.150 0.074 11 3 no 0.377 0 0
1 32 GLU QG 93 no 100.0 95.8 0.576 0.601 0.025 8 1 no 0.299 0 0
1 33 LEU QB 23 no 100.0 100.0 1.653 1.653 0.000 18 5 no 0.000 0 0
1 33 LEU QD 1 no 100.0 99.6 7.478 7.505 0.027 50 17 no 0.223 0 0
1 34 GLY QA 212 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 TYR QB 18 no 80.0 89.6 1.404 1.566 0.162 19 5 no 0.348 0 0
1 36 GLN QB 92 no 100.0 100.0 0.687 0.687 0.000 8 1 no 0.008 0 0
1 36 GLN QE 302 no 100.0 93.1 0.191 0.205 0.014 1 1 no 0.262 0 0
1 36 GLN QG 219 no 100.0 85.2 0.716 0.840 0.125 4 1 no 0.528 0 1
1 37 PRO QB 189 no 100.0 95.1 5.561 5.847 0.285 5 2 yes 0.606 0 6
1 37 PRO QD 283 no 100.0 100.0 0.169 0.169 0.000 2 1 no 0.000 0 0
1 37 PRO QG 278 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 192 no 100.0 0.0 0.000 0.168 0.168 5 3 no 0.599 0 2
1 38 GLU QG 244 no 80.0 4.6 0.007 0.142 0.136 3 0 no 0.803 0 2
1 39 HIS QB 74 no 100.0 0.0 0.000 0.057 0.057 9 1 no 0.377 0 0
1 40 ILE QG 15 no 100.0 100.0 0.002 0.002 0.000 20 4 no 0.127 0 0
1 41 ASP QB 91 no 100.0 84.6 1.550 1.831 0.281 8 1 no 0.446 0 0
1 42 SER QB 173 no 30.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 43 PHE QB 145 no 30.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
1 45 HIS QB 243 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 GLU QB 73 no 100.0 100.0 0.584 0.584 0.000 9 0 no 0.000 0 0
1 46 GLU QG 211 no 30.0 95.2 0.134 0.141 0.007 4 0 no 0.254 0 0
1 48 CYS QB 98 no 90.0 97.7 1.087 1.112 0.025 8 2 no 0.505 0 1
1 49 PRO QB 78 no 100.0 95.8 2.177 2.272 0.095 9 2 no 0.411 0 0
1 49 PRO QD 250 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 49 PRO QG 150 no 10.0 0.7 0.002 0.277 0.275 6 1 yes 0.610 0 7
1 50 VAL QG 4 no 100.0 98.4 10.684 10.856 0.172 32 17 no 0.419 0 0
1 51 ARG QB 188 no 20.0 93.2 0.348 0.373 0.025 5 2 no 0.505 0 1
1 51 ARG QD 301 no 70.0 100.0 0.780 0.780 0.000 1 1 no 0.000 0 0
1 51 ARG QG 277 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 149 no 100.0 100.0 0.063 0.063 0.000 6 1 no 0.328 0 0
1 53 LEU QD 6 no 100.0 96.7 14.038 14.523 0.485 29 7 yes 0.806 0 8
1 54 LEU QB 123 no 100.0 100.0 0.043 0.043 0.000 7 1 no 0.000 0 0
1 54 LEU QD 26 no 100.0 100.0 12.093 12.096 0.002 18 8 no 0.105 0 0
1 56 SER QB 144 no 80.0 99.9 1.396 1.397 0.001 6 0 no 0.102 0 0
1 57 TRP QB 90 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.021 0 0
1 60 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 60 GLN QE 89 no 100.0 81.6 0.124 0.152 0.028 8 1 no 0.238 0 0
1 60 GLN QG 88 no 100.0 97.0 0.790 0.814 0.024 8 1 no 0.381 0 0
1 61 ASP QB 125 no 100.0 96.0 2.774 2.889 0.115 7 2 no 0.887 0 1
1 62 SER QB 276 no 50.0 34.7 0.008 0.023 0.015 2 0 no 0.354 0 0
1 65 LEU QB 87 no 100.0 98.4 1.560 1.584 0.025 8 1 no 0.241 0 0
1 65 LEU QD 33 no 90.0 99.8 2.974 2.980 0.006 16 7 no 0.224 0 0
1 66 ASP QB 210 no 80.0 97.8 0.439 0.449 0.010 4 0 no 0.259 0 0
1 68 LEU QB 38 yes 100.0 77.4 0.138 0.179 0.041 14 3 no 0.302 0 0
1 68 LEU QD 9 no 100.0 99.6 2.416 2.425 0.009 25 10 no 0.188 0 0
1 69 LEU QB 187 no 100.0 100.0 0.035 0.035 0.000 5 2 no 0.000 0 0
1 69 LEU QD 27 no 100.0 97.9 12.428 12.701 0.273 18 10 no 0.603 0 2
1 72 LEU QB 51 no 70.0 81.9 0.111 0.135 0.025 12 5 no 0.394 0 0
1 72 LEU QD 25 no 90.0 77.0 0.991 1.288 0.296 18 8 yes 0.703 0 6
1 73 ARG QB 299 no 90.0 96.7 0.985 1.018 0.034 1 0 no 0.436 0 0
1 73 ARG QD 298 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 ARG QG 222 no 90.0 87.4 0.682 0.780 0.098 4 3 no 0.494 0 0
1 74 ARG QB 122 no 100.0 100.0 0.045 0.045 0.000 7 1 no 0.000 0 0
1 74 ARG QD 282 no 100.0 93.9 1.331 1.418 0.086 2 1 no 0.494 0 0
1 74 ARG QG 275 no 90.0 100.0 0.097 0.097 0.000 2 0 no 0.000 0 0
1 75 ILE QG 97 yes 100.0 100.0 0.144 0.144 0.000 8 2 no 0.000 0 0
1 76 GLN QB 274 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLN QG 273 no 90.0 99.9 1.649 1.650 0.001 2 0 no 0.072 0 0
1 77 ARG QB 121 no 100.0 88.3 2.468 2.795 0.327 7 1 yes 0.751 0 8
1 77 ARG QD 209 no 100.0 91.3 1.070 1.171 0.102 4 0 no 0.623 0 1
1 77 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 79 ASP QB 172 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 80 LEU QB 57 no 100.0 100.0 0.003 0.003 0.000 11 5 no 0.125 0 0
1 80 LEU QD 16 no 100.0 96.4 8.954 9.287 0.333 20 10 no 0.609 0 3
1 81 VAL QG 7 no 100.0 95.8 2.200 2.296 0.096 29 17 no 0.419 0 0
1 82 GLU QB 156 no 100.0 88.0 3.170 3.604 0.434 6 3 yes 0.612 0 7
1 82 GLU QG 191 no 90.0 75.1 0.195 0.260 0.065 5 3 no 0.504 0 1
1 83 SER QB 129 no 100.0 94.2 1.752 1.860 0.108 7 4 no 0.503 0 1
1 84 LEU QB 39 no 100.0 91.8 1.454 1.585 0.131 14 6 no 0.352 0 0
1 84 LEU QD 34 no 100.0 97.0 10.080 10.391 0.311 16 9 yes 0.690 0 7
1 85 CYS QB 242 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 86 SER QB 241 no 100.0 100.0 0.346 0.346 0.000 3 0 no 0.000 0 0
1 87 GLU QB 272 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QG 297 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 SER QB 247 no 100.0 99.4 1.131 1.138 0.007 3 1 no 0.000 0 0
1 92 SER QB 271 no 30.0 88.1 0.491 0.557 0.066 2 0 no 0.688 0 1
2 1 ILE QG 240 no 40.0 83.5 0.343 0.410 0.068 3 0 no 0.437 0 0
2 3 GLN QB 99 no 100.0 93.1 2.441 2.622 0.181 8 3 no 0.504 0 1
2 3 GLN QE 22 no 60.0 84.2 0.636 0.756 0.120 18 4 no 0.482 0 0
2 3 GLN QG 96 no 0.0 0.0 0.000 0.016 0.016 8 2 no 0.237 0 0
2 4 GLN QB 239 no 100.0 0.0 0.000 0.017 0.017 3 0 no 0.348 0 0
2 4 GLN QE 208 no 100.0 0.0 0.000 0.248 0.248 4 0 no 0.703 0 2
2 4 GLN QG 143 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.157 0 0
2 5 TRP QB 24 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
2 6 ILE QG 60 no 100.0 0.0 0.000 0.081 0.081 10 0 no 0.500 0 0
2 7 GLN QB 171 no 100.0 100.0 0.349 0.349 0.000 5 0 no 0.000 0 0
2 7 GLN QE 246 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 7 GLN QG 218 no 90.0 100.0 0.095 0.095 0.000 4 1 no 0.000 0 0
2 8 SER QB 142 no 50.0 99.1 0.313 0.316 0.003 6 0 no 0.154 0 0
2 9 LYS QB 72 no 40.0 78.1 0.097 0.125 0.027 9 0 no 0.248 0 0
2 9 LYS QD 170 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 9 LYS QE 207 no 40.0 93.3 0.553 0.593 0.040 4 0 no 0.469 0 0
2 9 LYS QG 141 no 100.0 0.0 0.000 0.039 0.039 6 0 no 0.389 0 0
2 10 ARG QB 119 no 20.0 9.2 0.003 0.031 0.028 7 0 no 0.288 0 0
2 10 ARG QD 270 no 10.0 99.9 0.052 0.052 0.000 2 0 no 0.023 0 0
2 10 ARG QG 206 no 100.0 72.0 1.306 1.815 0.508 4 0 no 0.769 0 8
2 11 GLU QB 205 no 100.0 93.8 0.852 0.908 0.056 4 0 no 0.433 0 0
2 11 GLU QG 204 no 50.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
2 12 ASP QB 186 no 90.0 93.6 0.195 0.208 0.013 5 2 no 0.364 0 0
2 13 ILE QG 180 no 90.0 71.6 0.034 0.047 0.013 5 1 no 0.512 0 1
2 14 VAL QG 14 no 100.0 100.0 13.109 13.109 0.000 20 1 no 0.031 0 0
2 15 ASN QB 217 no 10.0 31.6 0.037 0.117 0.080 4 1 no 0.310 0 0
2 15 ASN QD 296 yes 100.0 100.0 0.196 0.196 0.000 1 0 no 0.000 0 0
2 16 GLN QB 80 no 100.0 0.0 0.000 0.017 0.017 9 5 no 0.162 0 0
2 16 GLN QE 67 no 40.0 98.5 0.684 0.695 0.011 10 7 no 0.326 0 0
2 16 GLN QG 238 no 70.0 99.0 0.803 0.811 0.008 3 0 no 0.224 0 0
2 17 MET QB 59 no 100.0 0.0 0.000 0.094 0.094 10 0 no 0.478 0 0
2 17 MET QG 120 no 20.0 88.9 0.013 0.015 0.002 7 1 no 0.106 0 0
2 19 GLU QB 237 no 100.0 100.0 0.025 0.025 0.000 3 0 no 0.311 0 0
2 19 GLU QG 43 no 100.0 99.7 2.708 2.716 0.009 13 6 no 0.200 0 0
2 21 CYS QB 118 no 80.0 96.2 0.423 0.439 0.017 7 0 no 0.188 0 0
2 22 LEU QB 203 no 100.0 100.0 0.253 0.253 0.000 4 0 no 0.000 0 0
2 22 LEU QD 37 no 100.0 57.8 0.010 0.018 0.008 14 2 no 0.231 0 0
2 23 ASN QB 236 no 100.0 100.0 0.217 0.217 0.000 3 0 no 0.000 0 0
2 23 ASN QD 281 no 40.0 100.0 0.038 0.038 0.000 2 1 no 0.000 0 0
2 24 GLN QB 269 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.180 0 0
2 24 GLN QE 295 no 100.0 100.0 0.458 0.458 0.000 1 0 no 0.000 0 0
2 24 GLN QG 202 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 25 SER QB 201 no 90.0 88.0 0.421 0.478 0.057 4 0 no 0.260 0 0
2 26 LEU QB 71 yes 100.0 99.7 0.156 0.157 0.001 9 0 no 0.073 0 0
2 26 LEU QD 28 no 100.0 99.1 1.049 1.058 0.009 17 0 no 0.280 0 0
2 27 ASP QB 140 no 100.0 91.4 2.197 2.404 0.208 6 0 no 0.453 0 0
2 29 LEU QB 117 no 100.0 86.6 0.187 0.216 0.029 7 0 no 0.194 0 0
2 29 LEU QD 13 no 100.0 98.8 1.411 1.428 0.017 21 4 no 0.408 0 0
2 30 LEU QB 116 no 80.0 39.2 0.242 0.617 0.375 7 0 yes 0.693 0 7
2 30 LEU QD 17 no 100.0 96.3 5.231 5.434 0.202 19 0 no 0.646 0 2
2 31 SER QB 169 no 90.0 5.0 0.002 0.033 0.032 5 0 no 0.556 0 1
2 32 ARG QB 41 no 50.0 0.2 0.001 0.258 0.257 13 2 no 0.688 0 4
2 32 ARG QD 107 no 90.0 100.0 1.476 1.476 0.000 8 5 no 0.004 0 0
2 32 ARG QG 200 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 ASP QB 235 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 34 LEU QB 139 no 80.0 40.2 0.069 0.171 0.102 6 0 no 0.650 0 3
2 34 LEU QD 3 no 100.0 96.1 5.149 5.359 0.210 35 16 no 0.529 0 1
2 35 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 36 MET QB 61 no 100.0 95.4 6.218 6.516 0.298 10 2 no 0.599 0 2
2 36 MET QG 114 no 10.0 85.9 0.003 0.004 0.000 7 0 no 0.070 0 0
2 37 LYS QB 153 no 100.0 58.7 0.030 0.052 0.021 6 2 no 0.306 0 0
2 37 LYS QD 168 no 100.0 99.9 1.767 1.768 0.001 5 0 no 0.070 0 0
2 37 LYS QG 234 no 20.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 38 GLU QB 233 no 100.0 100.0 0.022 0.022 0.000 3 0 no 0.272 0 0
2 38 GLU QG 268 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 ASP QB 138 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.148 0 0
2 40 TYR QB 113 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 41 GLU QB 137 no 100.0 93.1 0.607 0.652 0.045 6 0 no 0.235 0 0
2 41 GLU QG 86 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.239 0 0
2 42 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.068 0 0
2 42 LEU QD 63 no 80.0 95.0 0.489 0.514 0.025 10 4 no 0.373 0 0
2 43 VAL QG 30 no 100.0 99.3 7.248 7.298 0.050 17 4 no 0.291 0 0
2 44 SER QB 70 no 10.0 0.3 0.000 0.056 0.056 9 0 no 0.332 0 0
2 46 LYS QB 167 no 100.0 95.3 2.012 2.112 0.100 5 0 no 0.461 0 0
2 46 LYS QD 232 no 70.0 78.5 0.040 0.051 0.011 3 0 no 0.713 0 1
2 46 LYS QE 199 no 100.0 85.9 1.110 1.292 0.182 4 0 no 0.668 0 1
2 46 LYS QG 198 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 47 PRO QB 267 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 PRO QD 266 no 100.0 100.0 0.408 0.408 0.000 2 0 no 0.000 0 0
2 47 PRO QG 265 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 ARG QB 166 no 70.0 90.6 0.153 0.168 0.016 5 0 no 0.208 0 0
2 49 ARG QD 148 no 50.0 84.4 0.037 0.044 0.007 6 1 no 0.201 0 0
2 49 ARG QG 95 no 0.0 0.0 0.000 0.019 0.019 8 2 no 0.424 0 0
2 51 SER QB 136 no 100.0 98.9 0.666 0.673 0.007 6 0 no 0.227 0 0
2 52 LYS QB 112 yes 100.0 55.9 0.336 0.601 0.265 7 0 no 0.392 0 0
2 52 LYS QD 165 no 100.0 39.3 0.156 0.398 0.242 5 0 no 0.611 0 4
2 52 LYS QE 231 no 100.0 84.7 3.707 4.377 0.670 3 0 yes 0.834 0 11
2 52 LYS QG 111 no 100.0 0.0 0.000 0.130 0.130 7 0 no 0.507 0 1
2 53 VAL QG 36 yes 100.0 92.5 0.102 0.110 0.008 14 2 no 0.183 0 0
2 54 ARG QB 216 no 100.0 99.7 0.539 0.541 0.002 4 1 no 0.103 0 0
2 54 ARG QD 264 no 50.0 100.0 0.109 0.109 0.000 2 0 no 0.000 0 0
2 54 ARG QG 263 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 GLN QB 179 no 100.0 99.2 0.620 0.625 0.005 5 1 no 0.218 0 0
2 55 GLN QE 35 no 0.0 0.0 0.000 0.024 0.024 16 14 no 0.291 0 0
2 55 GLN QG 127 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
2 56 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 56 LEU QD 85 no 100.0 100.0 1.669 1.669 0.000 8 0 no 0.000 0 0
2 57 LEU QB 197 no 100.0 100.0 0.013 0.013 0.000 4 0 no 0.193 0 0
2 57 LEU QD 40 no 100.0 98.6 2.825 2.866 0.042 13 1 no 0.365 0 0
2 58 ASP QB 185 no 70.0 100.0 0.505 0.505 0.000 5 2 no 0.013 0 0
2 61 ASP QB 196 no 40.0 100.0 0.019 0.019 0.000 4 0 no 0.000 0 0
2 62 ILE QG 164 no 100.0 100.0 0.063 0.063 0.000 5 0 no 0.350 0 0
2 63 GLN QB 50 no 30.0 94.7 0.229 0.242 0.013 12 5 no 0.212 0 0
2 63 GLN QE 48 no 100.0 79.4 1.326 1.670 0.344 12 4 yes 0.827 0 6
2 63 GLN QG 29 no 100.0 97.9 0.931 0.951 0.020 17 2 no 0.222 0 0
2 64 GLY QA 52 no 100.0 0.0 0.000 0.017 0.017 12 6 no 0.243 0 0
2 65 GLU QB 163 no 10.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
2 65 GLU QG 77 no 30.0 100.0 0.069 0.069 0.000 9 2 no 0.004 0 0
2 66 GLU QB 155 no 100.0 100.0 0.014 0.014 0.000 6 3 no 0.361 0 0
2 66 GLU QG 190 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 67 PHE QB 21 no 60.0 2.7 0.001 0.046 0.045 18 4 no 0.331 0 0
2 69 LYS QB 162 no 40.0 36.7 0.039 0.106 0.067 5 0 no 0.567 0 1
2 69 LYS QD 110 no 100.0 99.1 0.689 0.695 0.006 7 0 no 0.175 0 0
2 69 LYS QE 76 no 100.0 95.3 1.572 1.650 0.078 9 2 no 0.552 0 2
2 69 LYS QG 230 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 70 VAL QG 5 no 100.0 93.6 4.525 4.834 0.310 31 7 no 0.526 0 1
2 71 ILE QG 161 no 100.0 70.8 0.084 0.119 0.035 5 0 no 0.282 0 0
2 72 VAL QG 8 no 100.0 98.4 4.072 4.136 0.064 25 2 no 0.341 0 0
2 73 GLN QB 195 no 90.0 72.0 0.709 0.984 0.275 4 0 no 0.675 0 5
2 73 GLN QE 294 no 10.0 99.6 0.028 0.028 0.000 1 0 no 0.034 0 0
2 73 GLN QG 229 no 100.0 98.8 1.963 1.986 0.023 3 0 no 0.316 0 0
2 74 LYS QB 84 no 90.0 93.0 0.086 0.093 0.007 8 0 no 0.125 0 0
2 74 LYS QD 228 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 74 LYS QE 147 no 100.0 98.5 3.002 3.046 0.044 6 1 no 0.465 0 0
2 74 LYS QG 262 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 75 LEU QB 261 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.237 0 0
2 75 LEU QD 20 no 100.0 95.0 3.233 3.403 0.170 18 3 no 0.741 0 3
2 76 LYS QB 44 no 50.0 38.3 0.170 0.443 0.273 12 0 no 0.814 0 3
2 76 LYS QD 194 no 80.0 14.1 0.001 0.009 0.007 4 0 no 0.275 0 0
2 76 LYS QE 160 no 30.0 96.2 0.284 0.295 0.011 5 0 no 0.213 0 0
2 76 LYS QG 109 no 90.0 96.8 1.105 1.141 0.036 7 0 no 0.297 0 0
2 77 ASP QB 260 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.136 0 0
2 78 ASN QB 159 no 70.0 93.4 0.125 0.134 0.009 5 0 no 0.174 0 0
2 78 ASN QD 293 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 79 LYS QB 221 no 60.0 96.3 1.614 1.675 0.061 4 2 no 0.544 0 1
2 79 LYS QD 292 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 79 LYS QE 291 no 40.0 100.0 0.255 0.255 0.000 1 0 no 0.000 0 0
2 79 LYS QG 193 no 90.0 100.0 0.488 0.488 0.000 4 0 no 0.022 0 0
2 80 GLN QB 158 no 100.0 100.0 0.053 0.053 0.000 5 0 no 0.000 0 0
2 80 GLN QE 11 no 100.0 70.3 1.383 1.968 0.585 22 7 yes 1.033 1 10
2 80 GLN QG 178 no 70.0 83.2 0.191 0.230 0.039 5 1 no 0.309 0 0
2 81 MET QB 126 no 100.0 70.2 0.213 0.303 0.090 7 3 no 0.402 0 0
2 81 MET QG 62 no 100.0 0.0 0.000 0.067 0.067 10 4 no 0.544 0 1
2 82 GLY QA 152 no 100.0 100.0 0.010 0.010 0.000 6 2 no 0.107 0 0
2 83 LEU QB 83 no 80.0 21.1 0.067 0.317 0.250 8 0 no 0.890 0 3
2 83 LEU QD 10 no 90.0 97.9 4.131 4.218 0.087 22 5 no 0.516 0 1
2 84 GLN QB 69 no 100.0 99.8 0.157 0.157 0.000 9 0 no 0.043 0 0
2 84 GLN QE 65 no 100.0 0.0 0.000 0.050 0.050 10 5 no 0.402 0 0
2 84 GLN QG 134 no 100.0 92.9 1.220 1.314 0.093 6 0 no 0.500 0 1
2 85 PRO QB 259 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 85 PRO QG 258 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 86 TYR QB 227 no 100.0 100.0 0.028 0.028 0.000 3 0 no 0.003 0 0
2 87 PRO QB 94 no 90.0 94.9 0.112 0.118 0.006 8 2 no 0.151 0 0
2 87 PRO QD 68 no 100.0 100.0 0.006 0.006 0.000 9 0 no 0.227 0 0
2 87 PRO QG 75 no 100.0 89.3 0.069 0.077 0.008 9 2 no 0.485 0 0
2 88 GLU QB 226 no 20.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 88 GLU QG 225 no 20.0 98.8 0.141 0.143 0.002 3 0 no 0.130 0 0
2 89 ILE QG 224 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 90 LEU QB 157 no 100.0 85.9 2.397 2.789 0.392 5 0 yes 0.830 0 9
2 90 LEU QD 151 no 100.0 93.5 4.287 4.583 0.296 6 2 no 0.229 0 0
2 91 VAL QG 124 no 100.0 99.3 6.760 6.809 0.048 7 2 no 0.312 0 0
2 92 VAL QG 82 no 80.0 88.1 0.930 1.056 0.126 9 6 no 0.574 0 2
2 93 SER QB 257 no 60.0 92.3 0.133 0.144 0.011 2 0 no 0.265 0 0
2 94 ARG QB 256 no 90.0 92.7 0.004 0.005 0.000 2 0 no 0.194 0 0
2 94 ARG QG 249 no 100.0 0.0 0.000 0.037 0.037 3 2 no 0.389 0 0
2 95 SER QB 290 no 80.0 100.0 0.030 0.030 0.000 1 0 no 0.000 0 0
2 96 PRO QB 255 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 96 PRO QD 289 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 96 PRO QG 288 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.088 0 0
2 97 SER QB 223 no 50.0 95.0 0.031 0.033 0.002 3 0 no 0.127 0 0
2 98 LEU QB 220 no 100.0 100.0 0.006 0.006 0.000 4 2 no 0.241 0 0
2 98 LEU QD 106 no 100.0 99.4 4.108 4.134 0.025 8 5 no 0.394 0 0
2 99 ASN QB 254 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 100 LEU QD 177 no 90.0 99.0 2.693 2.721 0.027 5 1 no 0.277 0 0
2 101 LEU QB 287 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 101 LEU QD 253 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 102 GLN QG 252 no 10.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
2 103 ASN QB 251 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 104 LYS QB 286 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 104 LYS QG 285 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
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