NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439811 |
2k79   |
15912 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k79
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 212
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 9.0
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 8.5
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 65.600
_Stereo_assign_list.Total_e_high_states 496.672
_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 3 PRO QB 185 no 100.0 100.0 0.020 0.020 0.000 6 2 no 0.000 0 0
1 3 PRO QG 203 no 100.0 93.6 3.140 3.354 0.214 4 2 no 0.424 0 0
1 4 GLU QB 159 no 100.0 84.6 2.044 2.415 0.371 8 4 no 0.069 0 0
1 4 GLU QG 189 no 100.0 97.5 6.424 6.590 0.165 6 4 no 0.361 0 0
1 5 GLU QG 140 no 100.0 93.2 5.020 5.386 0.366 9 2 yes 0.605 0 1
1 7 LEU QB 95 no 100.0 100.0 1.813 1.813 0.000 13 4 no 0.000 0 0
1 7 LEU QD 54 no 100.0 100.0 2.583 2.583 0.000 17 5 no 0.000 0 0
1 8 VAL QG 53 no 100.0 99.9 3.629 3.631 0.002 17 5 no 0.050 0 0
1 9 ILE QG 48 no 100.0 80.7 2.849 3.529 0.680 17 2 yes 0.661 0 1
1 11 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 11 LEU QD 11 no 100.0 96.5 6.149 6.373 0.224 27 6 no 0.367 0 0
1 12 TYR QB 115 no 100.0 100.0 1.101 1.101 0.000 11 0 no 0.000 0 0
1 13 ASP QB 180 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLN QB 151 no 100.0 100.0 0.028 0.028 0.000 8 0 no 0.000 0 0
1 17 ASN QB 202 no 100.0 0.0 0.000 0.049 0.049 4 2 no 0.222 0 0
1 17 ASN QD 210 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 19 PRO QB 158 no 100.0 0.0 0.000 0.032 0.032 8 4 no 0.179 0 0
1 19 PRO QD 97 no 100.0 100.0 0.001 0.001 0.000 13 5 no 0.000 0 0
1 20 GLN QB 90 no 100.0 100.0 0.199 0.199 0.000 13 1 no 0.000 0 0
1 20 GLN QE 212 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 GLU QB 179 yes 100.0 100.0 0.133 0.133 0.000 6 0 no 0.000 0 0
1 22 LEU QB 55 no 100.0 0.0 0.000 0.059 0.059 17 6 no 0.243 0 0
1 22 LEU QD 21 no 100.0 35.2 1.066 3.027 1.960 23 12 yes 1.183 1 1
1 24 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 24 LEU QD 7 no 100.0 99.6 7.472 7.503 0.031 30 8 no 0.176 0 0
1 25 ARG QB 155 no 100.0 1.5 0.001 0.046 0.046 8 2 no 0.214 0 0
1 25 ARG QG 103 no 100.0 0.8 0.001 0.084 0.083 12 2 no 0.214 0 0
1 27 ASP QB 138 no 100.0 29.8 0.026 0.087 0.061 9 0 no 0.294 0 0
1 29 GLU QG 79 no 100.0 90.0 4.526 5.030 0.504 14 2 no 0.187 0 0
1 30 TYR QB 63 no 100.0 30.0 0.006 0.019 0.013 16 6 no 0.116 0 0
1 31 TYR QB 34 no 100.0 83.4 0.985 1.180 0.196 19 5 no 0.442 0 0
1 32 LEU QB 52 no 100.0 97.5 0.522 0.535 0.014 17 5 no 0.117 0 0
1 32 LEU QD 12 no 100.0 99.6 8.674 8.708 0.034 27 11 no 0.154 0 0
1 33 LEU QB 86 no 100.0 100.0 0.135 0.135 0.000 14 5 no 0.000 0 0
1 33 LEU QD 15 no 100.0 97.2 0.916 0.942 0.027 25 15 no 0.163 0 0
1 35 SER QB 71 no 100.0 94.3 0.070 0.074 0.004 15 5 no 0.273 0 0
1 36 SER QB 166 no 100.0 100.0 0.273 0.273 0.000 7 0 no 0.000 0 0
1 37 GLU QG 178 no 100.0 93.2 0.523 0.561 0.038 6 0 no 0.176 0 0
1 38 ILE QG 65 no 100.0 100.0 0.088 0.088 0.000 15 0 no 0.297 0 0
1 39 HIS QB 24 no 100.0 97.7 5.253 5.379 0.126 21 4 no 0.355 0 0
1 40 TRP QB 70 no 100.0 0.0 0.000 0.126 0.126 15 5 no 0.355 0 0
1 41 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 42 ARG QB 51 no 100.0 100.0 0.064 0.064 0.000 17 5 no 0.000 0 0
1 42 ARG QG 29 no 100.0 0.0 0.000 0.928 0.928 20 4 yes 0.963 0 1
1 43 VAL QG 44 no 100.0 99.4 4.518 4.544 0.027 18 6 no 0.163 0 0
1 44 GLN QB 47 no 100.0 100.0 0.050 0.050 0.000 18 11 no 0.000 0 0
1 44 GLN QE 147 no 100.0 100.0 0.806 0.806 0.000 9 9 no 0.000 0 0
1 44 GLN QG 32 no 100.0 90.9 2.158 2.374 0.216 20 12 no 0.442 0 0
1 45 ASP QB 78 no 100.0 100.0 0.144 0.144 0.000 14 2 no 0.000 0 0
1 46 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 47 ASN QB 102 no 100.0 13.4 0.006 0.047 0.041 12 2 no 0.202 0 0
1 47 ASN QD 208 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 48 GLY QA 170 no 100.0 0.0 0.000 0.020 0.020 7 2 no 0.143 0 0
1 49 HIS QB 139 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 50 GLU QB 105 yes 100.0 29.2 0.577 1.976 1.399 12 4 yes 0.672 0 1
1 51 GLY QA 96 no 100.0 100.0 0.059 0.059 0.000 13 5 no 0.243 0 0
1 52 TYR QB 60 no 100.0 73.8 1.326 1.797 0.471 16 3 yes 0.686 0 1
1 54 PRO QB 26 yes 100.0 99.9 0.477 0.477 0.000 21 9 no 0.022 0 0
1 54 PRO QD 20 no 100.0 0.0 0.000 0.242 0.242 23 12 no 0.492 0 0
1 54 PRO QG 39 no 100.0 100.0 0.159 0.159 0.000 19 9 no 0.000 0 0
1 55 SER QB 153 no 100.0 61.9 1.182 1.910 0.728 8 1 no 0.000 0 0
1 56 SER QB 113 no 100.0 99.1 1.431 1.444 0.013 11 0 no 0.112 0 0
1 57 TYR QB 62 no 100.0 60.7 0.454 0.747 0.294 16 6 no 0.000 0 0
1 58 LEU QB 22 no 100.0 0.3 0.001 0.334 0.333 22 7 yes 0.542 0 1
1 58 LEU QD 13 no 100.0 77.1 4.949 6.415 1.466 25 8 yes 0.853 0 2
1 59 VAL QG 59 no 100.0 83.3 0.393 0.472 0.079 16 3 no 0.278 0 0
1 60 GLU QG 116 no 100.0 71.6 1.086 1.517 0.431 11 1 yes 0.656 0 1
1 61 LYS QB 36 no 100.0 69.2 0.303 0.438 0.135 19 6 no 0.367 0 0
1 61 LYS QD 88 no 100.0 99.8 0.022 0.023 0.000 14 7 no 0.006 0 0
1 61 LYS QE 190 no 100.0 100.0 0.125 0.125 0.000 6 5 no 0.006 0 0
1 62 SER QB 194 no 100.0 100.0 0.052 0.052 0.000 5 0 no 0.000 0 0
1 63 PRO QB 184 no 100.0 100.0 0.188 0.188 0.000 6 2 no 0.000 0 0
1 63 PRO QD 169 no 100.0 100.0 0.089 0.089 0.000 7 2 no 0.000 0 0
2 3 ASN QB 145 no 100.0 69.1 0.053 0.077 0.024 9 5 no 0.154 0 0
2 3 ASN QD 209 no 100.0 0.0 0.000 0.024 0.024 3 3 no 0.154 0 0
2 4 ASN QB 134 no 100.0 0.4 0.000 0.072 0.072 10 4 no 0.218 0 0
2 4 ASN QD 205 no 100.0 0.0 0.000 0.024 0.024 4 4 no 0.155 0 0
2 5 LEU QB 35 no 100.0 100.0 0.279 0.279 0.000 19 6 no 0.012 0 0
2 5 LEU QD 1 no 100.0 92.7 20.330 21.928 1.598 44 18 yes 0.649 0 1
2 6 GLU QB 77 no 100.0 96.6 0.307 0.318 0.011 14 0 no 0.099 0 0
2 8 TYR QB 8 no 100.0 98.0 1.386 1.414 0.028 28 2 no 0.168 0 0
2 8 TYR QD 38 no 100.0 99.9 42.224 42.259 0.035 19 7 no 0.187 0 0
2 9 GLU QB 128 no 100.0 0.0 0.000 0.078 0.078 10 2 no 0.280 0 0
2 10 TRP QB 57 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 11 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
2 12 ASN QB 61 no 100.0 98.3 2.094 2.129 0.035 16 5 no 0.143 0 0
2 12 ASN QD 23 no 100.0 90.5 2.125 2.348 0.222 22 8 no 0.472 0 0
2 13 LYS QG 137 no 100.0 32.2 0.014 0.042 0.029 9 0 no 0.129 0 0
2 14 SER QB 177 no 100.0 67.1 0.100 0.149 0.049 6 0 no 0.221 0 0
2 15 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
2 16 SER QB 165 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 17 ARG QB 193 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 17 ARG QG 164 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 18 ASP QB 150 no 100.0 74.4 0.348 0.467 0.119 8 0 no 0.278 0 0
2 19 LYS QD 136 no 100.0 100.0 1.517 1.517 0.001 9 0 no 0.018 0 0
2 21 GLU QB 84 no 100.0 100.0 0.040 0.040 0.000 14 4 no 0.199 0 0
2 21 GLU QG 50 no 100.0 100.0 0.059 0.059 0.000 17 4 no 0.243 0 0
2 22 LYS QB 133 no 100.0 76.8 0.301 0.392 0.091 10 4 no 0.302 0 0
2 22 LYS QD 188 no 100.0 50.9 0.056 0.109 0.054 6 4 no 0.232 0 0
2 22 LYS QE 98 no 100.0 33.2 0.054 0.164 0.109 13 12 no 0.232 0 0
2 22 LYS QG 144 yes 100.0 100.0 0.110 0.110 0.000 9 5 no 0.000 0 0
2 23 LEU QB 118 no 100.0 100.0 0.008 0.008 0.000 11 4 no 0.088 0 0
2 23 LEU QD 28 no 100.0 96.0 6.572 6.843 0.270 21 10 yes 0.517 0 1
2 24 LEU QB 37 no 100.0 99.7 2.277 2.283 0.006 19 7 no 0.000 0 0
2 24 LEU QD 5 no 100.0 85.3 6.056 7.104 1.047 34 12 no 0.176 0 0
2 25 LEU QB 94 no 100.0 100.0 0.389 0.389 0.000 13 4 no 0.000 0 0
2 25 LEU QD 119 yes 100.0 94.6 0.444 0.469 0.026 11 6 yes 0.545 0 1
2 26 ASP QB 149 no 100.0 100.0 0.075 0.075 0.000 8 0 no 0.000 0 0
2 28 GLY QA 200 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 LYS QB 154 no 100.0 100.0 0.130 0.130 0.000 8 2 no 0.000 0 0
2 29 LYS QE 160 no 100.0 83.0 4.652 5.602 0.950 8 6 no 0.001 0 0
2 31 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 33 PHE QB 18 no 100.0 100.0 0.756 0.756 0.000 23 5 no 0.000 0 0
2 34 MET QB 127 no 100.0 82.5 3.324 4.027 0.703 10 2 yes 0.839 0 1
2 34 MET QG 69 no 100.0 0.4 0.001 0.225 0.224 15 4 no 0.427 0 0
2 35 VAL QG 2 no 100.0 94.8 30.730 32.409 1.679 42 9 yes 0.857 0 1
2 36 ARG QB 40 no 100.0 90.5 2.199 2.431 0.232 18 2 no 0.412 0 0
2 36 ARG QD 152 no 100.0 97.6 3.275 3.356 0.081 8 1 no 0.285 0 0
2 37 ASP QB 163 no 100.0 49.3 0.140 0.285 0.145 7 0 no 0.380 0 0
2 41 PRO QB 173 no 100.0 0.0 0.000 0.017 0.017 7 5 no 0.123 0 0
2 41 PRO QD 171 no 100.0 90.5 0.192 0.212 0.020 7 3 no 0.141 0 0
2 41 PRO QG 196 no 100.0 100.0 0.035 0.035 0.000 5 4 no 0.141 0 0
2 42 GLY QA 162 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
2 44 TYR QB 106 no 100.0 99.4 0.244 0.246 0.001 12 6 no 0.177 0 0
2 44 TYR QD 19 yes 100.0 58.2 2.465 4.235 1.770 23 10 yes 1.318 1 1
2 44 TYR QE 183 yes 100.0 98.4 11.177 11.360 0.183 6 2 no 0.302 0 0
2 47 SER QB 80 no 100.0 84.1 1.408 1.676 0.267 14 3 no 0.343 0 0
2 48 VAL QG 9 no 100.0 19.3 3.306 17.139 13.832 28 14 no 0.143 0 0
2 49 PHE QB 117 no 100.0 100.0 0.165 0.165 0.000 11 3 no 0.000 0 0
2 49 PHE QD 30 yes 100.0 99.4 21.924 22.052 0.128 20 8 no 0.200 0 0
2 49 PHE QE 130 yes 100.0 97.9 13.739 14.036 0.297 10 3 no 0.000 0 0
2 51 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
2 53 ILE QG 124 no 100.0 97.6 0.178 0.182 0.004 10 0 no 0.065 0 0
2 54 ILE QG 176 no 100.0 100.0 0.052 0.052 0.000 6 0 no 0.000 0 0
2 55 SER QB 199 no 100.0 62.3 0.019 0.030 0.011 4 0 no 0.106 0 0
2 56 GLU QB 175 no 100.0 100.0 0.006 0.006 0.000 6 0 no 0.074 0 0
2 57 ASN QB 132 no 100.0 100.0 0.022 0.022 0.000 10 4 no 0.000 0 0
2 57 ASN QD 204 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 58 PRO QB 168 no 100.0 98.6 0.421 0.427 0.006 7 2 no 0.077 0 0
2 58 PRO QD 206 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 59 CYS QB 111 no 100.0 0.0 0.000 0.066 0.066 11 0 no 0.234 0 0
2 60 ILE QG 161 no 100.0 100.0 2.348 2.348 0.000 7 0 no 0.000 0 0
2 61 LYS QB 46 no 100.0 92.8 0.400 0.431 0.031 18 8 no 0.143 0 0
2 62 HIS QB 123 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 63 TYR QB 25 yes 100.0 100.0 0.266 0.266 0.000 21 7 no 0.352 0 0
2 63 TYR QE 31 yes 100.0 98.1 17.636 17.971 0.335 20 11 no 0.434 0 0
2 65 ILE QG 93 no 100.0 0.0 0.000 1.738 1.738 13 4 no 0.000 0 0
2 66 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
2 66 LYS QE 182 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 67 GLU QG 75 yes 100.0 33.3 0.123 0.369 0.246 14 0 no 0.496 0 0
2 69 ASN QB 192 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 70 ASP QB 122 no 100.0 92.3 1.267 1.373 0.106 10 0 no 0.294 0 0
2 71 SER QB 191 no 100.0 77.5 0.046 0.060 0.013 5 0 no 0.116 0 0
2 72 PRO QB 107 no 100.0 86.6 0.245 0.283 0.038 12 7 no 0.189 0 0
2 72 PRO QD 146 no 100.0 62.4 0.199 0.319 0.120 9 7 no 0.296 0 0
2 72 PRO QG 109 no 100.0 0.0 0.000 0.068 0.068 12 8 no 0.189 0 0
2 73 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 74 ARG QB 33 no 100.0 100.0 0.007 0.007 0.000 19 2 no 0.086 0 0
2 74 ARG QD 101 no 100.0 89.7 0.027 0.031 0.003 12 2 no 0.175 0 0
2 75 TYR QB 100 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
2 76 TYR QB 67 no 100.0 100.0 0.004 0.004 0.000 15 3 no 0.065 0 0
2 77 VAL QG 16 no 100.0 100.0 0.956 0.956 0.000 24 3 no 0.000 0 0
2 79 GLU QB 89 no 100.0 63.1 0.544 0.862 0.318 13 0 yes 0.513 0 1
2 80 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
2 80 LYS QG 74 no 100.0 97.2 0.568 0.585 0.016 14 0 no 0.127 0 0
2 81 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
2 82 VAL QG 10 no 100.0 99.9 7.410 7.418 0.008 27 3 no 0.065 0 0
2 83 PHE QB 73 no 100.0 100.0 0.013 0.013 0.000 15 7 no 0.000 0 0
2 83 PHE QD 14 yes 100.0 87.1 10.216 11.733 1.517 25 11 yes 1.091 1 1
2 83 PHE QE 17 yes 100.0 60.9 1.108 1.819 0.711 24 13 no 0.497 0 0
2 84 ASP QB 195 no 100.0 100.0 0.522 0.522 0.000 5 2 no 0.000 0 0
2 85 SER QB 174 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 86 ILE QG 66 no 100.0 100.0 1.086 1.086 0.000 15 3 no 0.000 0 0
2 87 PRO QB 167 no 100.0 100.0 2.054 2.054 0.000 7 1 no 0.000 0 0
2 87 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
2 87 PRO QG 120 no 100.0 100.0 0.068 0.068 0.000 11 7 no 0.260 0 0
2 88 LEU QB 56 no 100.0 71.1 0.545 0.766 0.221 17 8 no 0.000 0 0
2 88 LEU QD 27 no 100.0 98.5 6.191 6.282 0.092 21 10 no 0.000 0 0
2 89 LEU QB 104 no 100.0 0.0 0.000 0.044 0.044 12 4 no 0.209 0 0
2 89 LEU QD 3 no 100.0 91.9 18.703 20.343 1.640 36 10 yes 0.679 0 1
2 90 ILE QG 58 no 100.0 86.8 0.956 1.101 0.145 16 3 no 0.164 0 0
2 91 GLN QB 131 no 100.0 87.6 0.339 0.388 0.048 10 4 no 0.219 0 0
2 91 GLN QE 197 no 100.0 100.0 1.497 1.497 0.000 5 5 no 0.000 0 0
2 91 GLN QG 108 no 100.0 95.5 0.216 0.226 0.010 12 8 no 0.101 0 0
2 92 TYR QB 49 no 100.0 100.0 0.433 0.433 0.000 17 4 no 0.000 0 0
2 93 HIS QB 156 no 100.0 0.0 0.000 0.004 0.004 8 3 no 0.063 0 0
2 94 GLN QB 87 no 100.0 43.5 6.011 13.831 7.820 14 6 no 0.003 0 0
2 94 GLN QE 187 no 100.0 100.0 0.274 0.274 0.000 6 4 no 0.000 0 0
2 94 GLN QG 181 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 95 TYR QB 143 no 100.0 100.0 1.916 1.916 0.000 9 5 no 0.080 0 0
2 95 TYR QD 186 yes 100.0 99.6 28.525 28.650 0.125 6 3 no 0.335 0 0
2 95 TYR QE 207 yes 100.0 100.0 0.537 0.537 0.000 3 2 no 0.000 0 0
2 96 ASN QB 82 no 100.0 99.9 0.263 0.263 0.000 14 4 no 0.010 0 0
2 96 ASN QD 72 no 100.0 100.0 1.065 1.065 0.000 15 6 no 0.010 0 0
2 98 GLY QA 211 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 99 GLY QA 126 no 100.0 93.7 0.971 1.037 0.065 10 2 no 0.215 0 0
2 100 LEU QB 142 no 100.0 98.7 0.462 0.468 0.006 9 4 no 0.077 0 0
2 100 LEU QD 45 no 100.0 98.1 6.728 6.855 0.128 18 7 no 0.297 0 0
2 101 VAL QG 198 yes 100.0 100.0 0.112 0.112 0.000 4 0 no 0.000 0 0
2 103 ARG QG 121 no 100.0 63.6 0.102 0.160 0.058 10 0 no 0.241 0 0
2 104 LEU QB 68 no 100.0 100.0 0.089 0.089 0.000 15 4 no 0.297 0 0
2 104 LEU QD 4 no 100.0 99.4 6.888 6.929 0.041 35 9 no 0.148 0 0
2 106 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.022 0 0
2 106 TYR QD 157 yes 100.0 100.0 11.186 11.186 0.000 8 4 no 0.001 0 0
2 106 TYR QE 172 yes 100.0 100.0 12.709 12.709 0.000 7 4 no 0.000 0 0
2 107 PRO QB 81 no 100.0 100.0 0.384 0.384 0.000 14 4 no 0.000 0 0
2 107 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
2 107 PRO QG 64 no 100.0 45.8 0.039 0.086 0.047 16 8 no 0.216 0 0
2 108 VAL QG 6 no 100.0 17.1 2.676 15.663 12.987 32 12 no 0.156 0 0
2 109 CYS QB 125 no 100.0 0.0 0.000 0.029 0.029 10 2 no 0.170 0 0
2 110 GLY QA 201 no 100.0 100.0 0.079 0.079 0.000 4 2 no 0.000 0 0
stop_
save_
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