NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424055 |
2fi2   |
6957 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fi2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 220
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.465
_Stereo_assign_list.Total_e_high_states 152.867
_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 ASP QB 190 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 PRO QB 220 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLY QA 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QB 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 170 no 95.0 100.0 0.794 0.794 0.000 5 0 no 0.065 0 0
1 6 PRO QG 214 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 189 no 55.0 87.8 0.004 0.005 0.001 4 0 no 0.066 0 0
1 7 GLU QG 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 10 ARG QB 110 no 50.0 95.2 0.043 0.046 0.002 10 0 no 0.198 0 0
1 10 ARG QD 75 no 100.0 99.6 1.409 1.415 0.006 12 1 no 0.148 0 0
1 10 ARG QG 166 no 95.0 100.0 0.081 0.081 0.000 6 0 no 0.000 0 0
1 11 LEU QB 188 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QD 165 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 15 CYS QB 169 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 PHE QB 80 no 100.0 99.6 0.425 0.427 0.002 12 2 no 0.080 0 0
1 17 HIS QB 164 no 100.0 98.7 0.256 0.260 0.003 6 0 no 0.098 0 0
1 19 GLU QB 69 no 100.0 99.3 2.258 2.274 0.016 12 0 no 0.177 0 0
1 23 GLY QA 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 PRO QD 146 yes 100.0 12.3 0.112 0.908 0.796 7 2 no 0.196 0 0
1 24 PRO QG 60 no 100.0 90.0 2.875 3.196 0.321 14 4 no 0.289 0 0
1 25 GLN QE 109 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.080 0 0
1 25 GLN QG 163 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.107 0 0
1 26 GLU QB 117 no 100.0 0.0 0.000 0.024 0.024 10 2 no 0.308 0 0
1 26 GLU QG 79 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.110 0 0
1 28 LEU QB 90 no 100.0 100.0 2.125 2.125 0.000 12 4 no 0.046 0 0
1 28 LEU QD 4 no 100.0 0.0 0.000 0.006 0.006 50 20 no 0.154 0 0
1 30 GLN QB 82 no 100.0 99.6 0.967 0.972 0.004 12 3 no 0.128 0 0
1 30 GLN QE 31 no 75.0 86.9 0.347 0.400 0.052 19 5 no 0.308 0 0
1 30 GLN QG 97 no 35.0 55.7 0.055 0.098 0.043 11 0 no 0.582 0 4
1 31 LEU QB 40 no 100.0 100.0 0.882 0.882 0.000 17 4 no 0.000 0 0
1 31 LEU QD 6 no 0.0 0.0 0.000 0.001 0.001 42 10 no 0.059 0 0
1 32 ARG QD 89 no 0.0 0.0 0.000 0.001 0.001 12 4 no 0.096 0 0
1 33 GLU QG 42 no 95.0 98.5 0.621 0.631 0.010 17 6 no 0.213 0 0
1 34 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.020 0 0
1 34 LEU QD 30 no 100.0 0.0 0.000 0.003 0.003 20 10 no 0.213 0 0
1 35 CYS QB 35 no 45.0 72.9 0.022 0.030 0.008 18 4 no 0.165 0 0
1 36 ARG QD 68 no 100.0 88.3 0.189 0.214 0.025 12 0 no 0.178 0 0
1 36 ARG QG 116 no 95.0 99.6 2.089 2.098 0.009 10 2 no 0.163 0 0
1 37 GLN QE 122 no 75.0 79.3 0.106 0.134 0.028 10 4 no 0.278 0 0
1 37 GLN QG 162 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 TRP QB 74 no 100.0 98.5 0.286 0.290 0.004 12 1 no 0.117 0 0
1 39 LEU QB 95 no 55.0 99.9 0.064 0.064 0.000 12 5 no 0.024 0 0
1 39 LEU QD 9 no 90.0 0.0 0.000 0.061 0.061 38 12 no 0.267 0 0
1 40 ARG QB 172 no 65.0 100.0 0.317 0.317 0.000 5 1 no 0.000 0 0
1 41 PRO QD 38 no 100.0 91.7 0.063 0.068 0.006 17 3 no 0.140 0 0
1 42 GLU QG 161 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.122 0 0
1 43 VAL QG 138 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.123 0 0
1 44 ARG QB 131 no 100.0 100.0 0.461 0.461 0.000 9 4 no 0.004 0 0
1 44 ARG QD 142 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.055 0 0
1 45 SER QB 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 88 no 100.0 85.8 0.004 0.005 0.001 12 4 no 0.174 0 0
1 46 LYS QE 87 no 0.0 0.0 0.000 0.006 0.006 12 4 no 0.112 0 0
1 47 GLU QB 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QG 160 no 95.0 0.0 0.000 0.004 0.004 6 0 no 0.175 0 0
1 49 MET QB 106 no 45.0 25.6 0.004 0.015 0.011 11 5 no 0.220 0 0
1 49 MET QG 51 no 70.0 100.0 0.009 0.009 0.000 15 6 no 0.000 0 0
1 51 GLU QG 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 49 no 95.0 97.0 0.214 0.221 0.007 15 2 no 0.091 0 0
1 52 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.038 0 0
1 53 LEU QB 115 no 100.0 100.0 1.398 1.399 0.000 10 2 no 0.039 0 0
1 53 LEU QD 18 no 0.0 0.0 0.000 0.002 0.002 24 10 no 0.070 0 0
1 54 VAL QG 11 no 100.0 0.0 0.000 0.008 0.008 36 14 no 0.173 0 0
1 55 LEU QB 53 no 100.0 99.8 3.112 3.118 0.006 15 8 no 0.122 0 0
1 55 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.020 0 0
1 57 GLN QB 187 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLN QE 137 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 GLN QG 141 no 75.0 99.8 0.306 0.307 0.000 8 4 no 0.059 0 0
1 58 PHE QB 45 no 100.0 99.6 0.791 0.795 0.003 16 6 no 0.081 0 0
1 59 LEU QB 94 no 100.0 99.9 0.577 0.577 0.001 12 5 no 0.050 0 0
1 59 LEU QD 21 no 0.0 0.0 0.000 0.021 0.021 22 12 no 0.178 0 0
1 60 GLY QA 192 no 100.0 100.0 0.015 0.015 0.000 4 3 no 0.147 0 0
1 62 LEU QB 23 no 100.0 97.7 0.408 0.418 0.010 21 14 no 0.148 0 0
1 62 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 50 18 no 0.061 0 0
1 63 PRO QB 174 no 100.0 99.9 1.526 1.527 0.001 5 2 no 0.065 0 0
1 63 PRO QD 14 no 100.0 96.1 0.295 0.307 0.012 29 12 no 0.161 0 0
1 63 PRO QG 98 no 95.0 98.1 0.056 0.057 0.001 11 1 no 0.073 0 0
1 64 PRO QB 219 no 10.0 99.2 0.007 0.007 0.000 1 0 no 0.024 0 0
1 64 PRO QD 186 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 PRO QG 208 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 46 no 100.0 97.6 0.458 0.469 0.011 16 8 no 0.161 0 0
1 67 GLN QB 36 no 100.0 99.9 2.001 2.002 0.002 18 8 no 0.058 0 0
1 67 GLN QE 25 no 100.0 99.5 3.980 4.001 0.021 21 15 no 0.147 0 0
1 67 GLN QG 19 no 100.0 99.9 6.068 6.071 0.003 22 8 no 0.065 0 0
1 69 ARG QB 185 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 69 ARG QG 136 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 GLN QE 63 no 100.0 99.7 0.972 0.975 0.003 13 4 no 0.095 0 0
1 73 GLN QE 125 no 100.0 88.4 0.056 0.064 0.007 10 5 no 0.243 0 0
1 74 ARG QD 159 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.170 0 0
1 75 PRO QB 121 no 100.0 100.0 2.980 2.981 0.000 10 4 no 0.043 0 0
1 75 PRO QD 93 no 50.0 96.9 0.049 0.051 0.002 12 5 no 0.088 0 0
1 75 PRO QG 127 no 65.0 100.0 0.423 0.423 0.000 9 1 no 0.039 0 0
1 76 GLY QA 194 no 100.0 100.0 0.168 0.168 0.000 3 0 no 0.000 0 0
1 77 SER QB 144 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.087 0 0
1 78 PRO QB 102 no 100.0 100.0 0.001 0.001 0.000 11 4 no 0.060 0 0
1 78 PRO QD 65 no 100.0 99.9 2.945 2.949 0.004 13 7 no 0.094 0 0
1 78 PRO QG 33 no 70.0 100.0 0.570 0.570 0.000 19 10 no 0.038 0 0
1 79 GLU QB 184 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QG 58 no 100.0 99.1 0.540 0.544 0.005 14 4 no 0.114 0 0
1 80 GLU QG 73 no 75.0 70.7 0.009 0.012 0.004 12 1 no 0.092 0 0
1 84 LEU QB 105 no 65.0 99.0 0.177 0.179 0.002 11 5 no 0.117 0 0
1 84 LEU QD 13 no 100.0 99.6 11.553 11.603 0.050 34 15 no 0.349 0 0
1 85 VAL QG 16 no 100.0 0.0 0.000 0.002 0.002 26 8 no 0.097 0 0
1 86 ASP QB 78 no 40.0 99.3 0.011 0.011 0.000 12 2 no 0.026 0 0
1 88 LEU QB 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LEU QD 158 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 89 ARG QG 157 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ARG QB 207 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 92 PRO QD 206 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 ASP QB 182 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 PRO QB 218 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.057 0 0
2 5 GLY QA 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 PRO QB 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 PRO QD 168 no 80.0 100.0 0.627 0.627 0.000 5 0 no 0.071 0 0
2 6 PRO QG 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 GLU QB 181 no 60.0 93.1 0.004 0.004 0.000 4 0 no 0.053 0 0
2 7 GLU QG 202 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 ARG QB 108 no 70.0 99.4 0.217 0.218 0.001 10 0 no 0.108 0 0
2 10 ARG QD 72 no 100.0 99.7 1.279 1.284 0.004 12 1 no 0.163 0 0
2 10 ARG QG 156 no 80.0 100.0 0.053 0.053 0.000 6 0 no 0.000 0 0
2 11 LEU QB 180 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 LEU QD 155 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 13 PHE QB 128 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
2 15 CYS QB 167 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 16 PHE QB 77 no 100.0 99.7 0.402 0.404 0.001 12 2 no 0.076 0 0
2 17 HIS QB 154 no 100.0 98.8 0.263 0.267 0.003 6 0 no 0.084 0 0
2 19 GLU QB 67 no 100.0 99.4 2.331 2.345 0.014 12 0 no 0.144 0 0
2 23 GLY QA 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 PRO QB 120 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 24 PRO QD 145 no 100.0 0.0 0.000 0.011 0.011 7 0 no 0.201 0 0
2 24 PRO QG 54 no 100.0 99.0 3.016 3.048 0.031 14 2 no 0.197 0 0
2 25 GLN QE 107 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.072 0 0
2 25 GLN QG 153 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.148 0 0
2 26 GLU QB 76 yes 85.0 72.9 0.202 0.278 0.075 12 2 no 0.426 0 0
2 26 GLU QG 57 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.109 0 0
2 28 LEU QB 86 no 100.0 100.0 2.086 2.086 0.000 12 4 no 0.013 0 0
2 28 LEU QD 3 no 0.0 0.0 0.000 0.006 0.006 50 20 no 0.114 0 0
2 30 GLN QB 99 no 100.0 99.7 0.762 0.764 0.003 11 2 no 0.085 0 0
2 30 GLN QE 61 no 95.0 0.0 0.000 0.282 0.282 14 6 no 0.426 0 0
2 30 GLN QG 135 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 31 LEU QB 39 no 100.0 100.0 0.999 0.999 0.000 17 4 no 0.000 0 0
2 31 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 42 10 no 0.053 0 0
2 32 ARG QD 85 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.107 0 0
2 33 GLU QG 41 no 100.0 98.7 0.679 0.688 0.009 17 6 no 0.168 0 0
2 34 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.040 0 0
2 34 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.056 0 0
2 35 CYS QB 34 no 45.0 78.6 0.027 0.034 0.007 18 4 no 0.173 0 0
2 36 ARG QD 66 no 100.0 89.6 0.161 0.179 0.019 12 0 no 0.171 0 0
2 36 ARG QG 113 no 95.0 99.6 2.294 2.304 0.010 10 2 no 0.159 0 0
2 37 GLN QE 119 no 60.0 74.8 0.094 0.126 0.032 10 4 no 0.242 0 0
2 37 GLN QG 152 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 38 TRP QB 71 no 100.0 98.6 0.277 0.281 0.004 12 1 no 0.106 0 0
2 39 LEU QB 92 no 70.0 99.9 0.067 0.067 0.000 12 5 no 0.036 0 0
2 39 LEU QD 8 no 95.0 0.0 0.000 0.074 0.074 38 12 no 0.288 0 0
2 40 ARG QB 171 no 75.0 100.0 0.295 0.295 0.000 5 1 no 0.043 0 0
2 41 PRO QD 37 no 100.0 84.5 0.055 0.065 0.010 17 3 no 0.133 0 0
2 42 GLU QG 151 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.120 0 0
2 43 VAL QG 134 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.122 0 0
2 44 ARG QB 130 no 100.0 99.8 0.440 0.441 0.001 9 4 no 0.095 0 0
2 44 ARG QD 140 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.046 0 0
2 45 SER QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
2 46 LYS QB 84 no 100.0 90.3 0.007 0.008 0.001 12 4 no 0.192 0 0
2 46 LYS QE 83 no 0.0 0.0 0.000 0.007 0.007 12 4 no 0.121 0 0
2 47 GLU QB 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 GLU QG 150 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.109 0 0
2 49 MET QB 104 no 35.0 58.7 0.010 0.017 0.007 11 5 no 0.210 0 0
2 49 MET QG 50 no 75.0 95.3 0.034 0.036 0.002 15 6 no 0.129 0 0
2 51 GLU QG 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 LEU QB 48 no 95.0 97.6 0.247 0.253 0.006 15 2 no 0.084 0 0
2 52 LEU QD 27 no 100.0 0.0 0.000 0.001 0.001 20 6 no 0.060 0 0
2 53 LEU QB 112 no 100.0 100.0 1.330 1.330 0.000 10 2 no 0.026 0 0
2 53 LEU QD 17 no 0.0 0.0 0.000 0.003 0.003 24 10 no 0.099 0 0
2 54 VAL QG 10 no 95.0 0.0 0.000 0.009 0.009 36 14 no 0.165 0 0
2 55 LEU QB 52 no 100.0 99.8 3.097 3.103 0.005 15 8 no 0.127 0 0
2 55 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
2 57 GLN QB 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 57 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 57 GLN QG 139 no 70.0 99.9 0.238 0.239 0.000 8 4 no 0.047 0 0
2 58 PHE QB 44 no 100.0 99.4 0.716 0.720 0.004 16 6 no 0.127 0 0
2 59 LEU QB 96 no 100.0 99.7 0.567 0.569 0.002 12 7 no 0.093 0 0
2 59 LEU QD 20 no 90.0 0.0 0.000 0.017 0.017 22 12 no 0.173 0 0
2 60 GLY QA 191 no 100.0 100.0 0.016 0.016 0.000 4 3 no 0.147 0 0
2 62 LEU QB 24 no 100.0 97.2 0.435 0.447 0.012 21 15 no 0.189 0 0
2 62 LEU QD 1 no 100.0 100.0 19.302 19.304 0.002 74 27 no 0.089 0 0
2 63 PRO QB 173 no 100.0 100.0 1.300 1.301 0.000 5 2 no 0.072 0 0
2 63 PRO QD 15 no 100.0 95.8 0.296 0.309 0.013 27 12 no 0.143 0 0
2 63 PRO QG 100 no 90.0 97.7 0.048 0.049 0.001 11 3 no 0.073 0 0
2 64 PRO QB 217 no 15.0 98.3 0.014 0.014 0.000 1 0 no 0.043 0 0
2 64 PRO QD 178 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 64 PRO QG 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 ILE QG 47 no 100.0 97.5 0.410 0.420 0.011 16 9 no 0.143 0 0
2 67 GLN QB 43 no 100.0 99.9 1.968 1.970 0.001 17 9 no 0.064 0 0
2 67 GLN QE 26 no 100.0 99.4 3.961 3.984 0.023 21 16 no 0.147 0 0
2 67 GLN QG 22 no 100.0 99.9 5.927 5.930 0.003 21 9 no 0.095 0 0
2 69 ARG QB 177 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
2 69 ARG QG 132 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 71 GLN QE 62 no 100.0 99.7 0.967 0.969 0.003 13 4 no 0.098 0 0
2 73 GLN QE 124 no 100.0 95.5 0.116 0.122 0.005 10 5 no 0.138 0 0
2 74 ARG QD 149 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.161 0 0
2 75 PRO QB 118 no 100.0 100.0 3.008 3.008 0.000 10 4 no 0.042 0 0
2 75 PRO QD 91 no 85.0 97.6 0.052 0.053 0.001 12 5 no 0.055 0 0
2 75 PRO QG 126 no 60.0 100.0 0.425 0.425 0.000 9 1 no 0.034 0 0
2 76 GLY QA 193 no 100.0 100.0 0.178 0.178 0.000 3 0 no 0.000 0 0
2 77 SER QB 143 no 0.0 0.0 0.000 0.002 0.002 8 6 no 0.117 0 0
2 78 PRO QB 101 no 100.0 100.0 0.001 0.001 0.000 11 4 no 0.050 0 0
2 78 PRO QD 64 no 100.0 99.9 3.053 3.056 0.003 13 7 no 0.117 0 0
2 78 PRO QG 32 no 85.0 99.9 0.764 0.764 0.001 19 10 no 0.051 0 0
2 79 GLU QB 176 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 79 GLU QG 55 no 95.0 99.0 0.435 0.439 0.004 14 4 no 0.154 0 0
2 80 GLU QG 70 no 75.0 69.7 0.010 0.014 0.004 12 1 no 0.125 0 0
2 84 LEU QB 103 no 65.0 99.3 0.143 0.144 0.001 11 5 no 0.086 0 0
2 84 LEU QD 12 no 100.0 99.6 11.177 11.226 0.049 34 15 no 0.401 0 0
2 85 VAL QG 7 no 80.0 80.2 11.930 14.869 2.939 40 13 yes 2.012 21 35
2 86 ASP QB 81 no 45.0 74.1 0.055 0.075 0.019 12 3 no 0.028 0 0
2 88 LEU QB 175 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 88 LEU QD 148 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
2 89 ARG QG 147 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.142 0 0
2 90 ARG QB 196 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
2 92 PRO QD 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
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