NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
419187 |
2e8j   |
15142 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e8j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 208
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 3.933
_Stereo_assign_list.Total_e_high_states 71.250
_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 6 MET QG 188 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 VAL QG 104 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 10 GLU QB 172 no 100.0 80.8 0.091 0.113 0.022 5 0 no 0.146 0 0
1 10 GLU QG 132 no 100.0 99.5 1.537 1.545 0.008 7 2 no 0.085 0 0
1 13 LEU QB 68 no 100.0 45.8 0.028 0.060 0.033 9 1 no 0.166 0 0
1 13 LEU QD 14 no 100.0 100.0 3.510 3.510 0.000 14 6 no 0.000 0 0
1 14 LYS QG 122 no 100.0 100.0 0.054 0.054 0.000 7 0 no 0.000 0 0
1 15 ARG QG 142 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LEU QB 66 no 100.0 94.1 0.482 0.512 0.030 9 0 no 0.161 0 0
1 16 LEU QD 131 no 100.0 99.1 0.557 0.562 0.005 7 2 no 0.071 0 0
1 17 GLN QB 65 no 100.0 0.0 0.000 0.156 0.156 9 0 no 0.390 0 0
1 17 GLN QG 96 no 100.0 0.0 0.000 0.028 0.028 8 0 no 0.137 0 0
1 18 SER QB 141 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.154 0 0
1 19 GLN QG 103 no 100.0 0.0 0.000 0.009 0.009 8 2 no 0.094 0 0
1 20 LYS QD 206 no 100.0 100.0 0.018 0.018 0.000 2 1 no 0.000 0 0
1 20 LYS QG 148 no 100.0 100.0 0.019 0.019 0.000 6 1 no 0.000 0 0
1 21 GLY QA 154 no 100.0 100.0 0.002 0.002 0.000 6 2 no 0.046 0 0
1 22 VAL QG 12 no 100.0 100.0 2.380 2.380 0.000 14 3 no 0.000 0 0
1 23 GLN QB 64 no 100.0 0.0 0.000 0.002 0.002 9 0 no 0.049 0 0
1 25 ILE QG 147 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 26 ILE QG 95 no 100.0 100.0 2.066 2.066 0.000 8 0 no 0.007 0 0
1 27 VAL QG 10 no 100.0 100.0 0.012 0.012 0.000 14 2 no 0.000 0 0
1 28 VAL QG 4 no 100.0 100.0 0.798 0.798 0.000 20 8 no 0.000 0 0
1 29 ASN QB 8 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.030 0 0
1 31 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 32 GLY QA 130 no 100.0 100.0 1.316 1.316 0.000 7 2 no 0.000 0 0
1 33 ILE QG 121 no 100.0 98.8 0.129 0.131 0.002 7 0 no 0.040 0 0
1 34 PRO QB 129 no 100.0 100.0 0.003 0.003 0.000 7 2 no 0.000 0 0
1 34 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 35 ILE QG 170 no 100.0 95.6 0.908 0.950 0.042 5 0 no 0.187 0 0
1 36 LYS QD 140 no 100.0 100.0 0.174 0.174 0.000 6 0 no 0.000 0 0
1 37 SER QB 22 no 100.0 100.0 0.098 0.098 0.000 12 0 no 0.000 0 0
1 39 MET QB 32 no 100.0 0.0 0.000 0.027 0.027 11 0 no 0.161 0 0
1 40 ASP QB 176 no 100.0 0.0 0.000 0.001 0.001 5 1 no 0.036 0 0
1 42 PRO QB 146 no 100.0 97.6 0.667 0.684 0.016 6 1 no 0.120 0 0
1 42 PRO QD 158 no 100.0 44.0 0.107 0.244 0.137 6 3 no 0.358 0 0
1 42 PRO QG 200 no 100.0 89.9 0.659 0.733 0.074 3 1 no 0.273 0 0
1 46 GLN QG 169 no 100.0 89.2 0.118 0.132 0.014 5 0 no 0.111 0 0
1 47 TYR QB 94 no 100.0 99.9 0.189 0.189 0.000 8 0 no 0.014 0 0
1 50 LEU QB 52 no 100.0 100.0 0.099 0.099 0.000 10 3 no 0.000 0 0
1 50 LEU QD 38 no 100.0 100.0 1.333 1.333 0.000 11 5 no 0.000 0 0
1 51 MET QB 26 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 51 MET QG 48 no 100.0 100.0 0.810 0.810 0.000 10 2 no 0.000 0 0
1 54 PHE QB 102 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 55 ILE QG 101 no 100.0 100.0 0.207 0.207 0.000 8 2 no 0.000 0 0
1 56 LEU QB 18 no 100.0 100.0 0.273 0.273 0.000 13 4 no 0.000 0 0
1 56 LEU QD 36 no 100.0 100.0 0.423 0.423 0.000 11 4 no 0.000 0 0
1 59 ARG QB 93 no 100.0 98.9 0.090 0.091 0.001 8 0 no 0.032 0 0
1 59 ARG QD 128 no 100.0 100.0 0.795 0.795 0.000 7 2 no 0.000 0 0
1 59 ARG QG 198 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 SER QB 197 no 100.0 100.0 1.204 1.204 0.000 3 0 no 0.000 0 0
1 62 VAL QG 24 no 100.0 0.0 0.000 0.001 0.001 12 1 no 0.029 0 0
1 63 ARG QD 196 no 100.0 100.0 0.550 0.550 0.000 3 0 no 0.003 0 0
1 64 ASP QB 92 no 100.0 100.0 0.054 0.054 0.000 8 0 no 0.000 0 0
1 65 ILE QG 182 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.019 0 0
1 67 PRO QB 187 no 100.0 80.0 0.354 0.443 0.089 4 2 no 0.298 0 0
1 67 PRO QD 153 no 100.0 72.0 0.228 0.316 0.089 6 2 no 0.298 0 0
1 67 PRO QG 204 no 100.0 100.0 0.771 0.771 0.000 2 0 no 0.000 0 0
1 68 GLN QB 152 no 100.0 98.7 0.029 0.029 0.000 6 2 no 0.019 0 0
1 68 GLN QG 178 no 100.0 100.0 0.029 0.029 0.000 5 2 no 0.000 0 0
1 69 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 70 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 71 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 73 PHE QB 63 no 100.0 100.0 0.058 0.058 0.000 9 0 no 0.000 0 0
1 74 LEU QB 47 no 100.0 0.0 0.000 0.057 0.057 10 2 no 0.186 0 0
1 74 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 75 ARG QB 109 no 100.0 0.8 0.000 0.035 0.034 8 3 no 0.186 0 0
1 75 ARG QD 134 no 100.0 100.0 0.000 0.000 0.000 7 5 no 0.017 0 0
1 75 ARG QG 160 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 ILE QG 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QG 195 no 100.0 100.0 0.206 0.206 0.000 3 0 no 0.005 0 0
1 78 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 79 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 79 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 80 LYS QB 51 no 100.0 100.0 0.499 0.499 0.000 10 3 no 0.000 0 0
1 80 LYS QE 157 no 100.0 100.0 0.765 0.765 0.000 6 3 no 0.000 0 0
1 80 LYS QG 112 no 100.0 98.2 0.096 0.098 0.002 8 4 no 0.042 0 0
1 81 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 82 GLU QB 118 no 100.0 56.0 0.034 0.061 0.027 7 0 no 0.164 0 0
1 83 ILE QG 208 no 100.0 99.8 1.551 1.555 0.004 1 0 no 0.061 0 0
1 84 MET QB 79 no 100.0 100.0 0.745 0.745 0.000 9 4 no 0.000 0 0
1 84 MET QG 20 no 100.0 100.0 0.050 0.050 0.000 13 8 no 0.000 0 0
1 85 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 87 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 87 PRO QG 186 no 100.0 80.2 0.435 0.542 0.108 4 2 no 0.280 0 0
1 88 ASP QB 139 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.031 0 0
1 89 LYS QB 90 no 100.0 56.3 0.039 0.070 0.031 8 0 no 0.175 0 0
1 89 LYS QG 89 no 100.0 0.0 0.000 0.025 0.025 8 0 no 0.137 0 0
1 90 ASP QB 168 no 100.0 89.9 0.262 0.291 0.029 5 0 no 0.160 0 0
1 91 TYR QB 73 no 100.0 99.6 2.498 2.508 0.010 9 2 no 0.099 0 0
1 92 PHE QB 29 no 100.0 4.0 0.010 0.237 0.227 12 4 no 0.362 0 0
1 93 LEU QB 35 no 100.0 24.6 0.004 0.016 0.012 11 4 no 0.109 0 0
1 93 LEU QD 16 no 100.0 100.0 0.428 0.428 0.000 13 2 no 0.000 0 0
1 95 VAL QG 6 no 100.0 100.0 1.323 1.323 0.000 15 6 no 0.000 0 0
1 96 ILE QG 167 no 100.0 97.5 1.283 1.316 0.033 5 0 no 0.143 0 0
1 97 GLN QB 46 no 100.0 0.0 0.000 0.023 0.023 10 2 no 0.152 0 0
1 97 GLN QG 175 no 100.0 31.4 0.008 0.025 0.017 5 1 no 0.130 0 0
1 98 ASN QB 56 no 100.0 95.6 0.908 0.950 0.042 10 6 no 0.142 0 0
1 99 PRO QB 194 no 100.0 100.0 0.022 0.022 0.000 3 0 no 0.000 0 0
1 99 PRO QD 40 no 100.0 97.4 0.923 0.948 0.025 11 7 no 0.142 0 0
1 99 PRO QG 108 no 100.0 19.1 0.134 0.700 0.567 8 3 yes 0.518 0 1
1 101 GLU QB 181 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.162 0 0
2 6 MET QG 185 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 9 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 10 GLU QB 166 no 100.0 85.8 0.128 0.149 0.021 5 0 no 0.143 0 0
2 10 GLU QG 127 no 100.0 99.9 1.487 1.490 0.002 7 2 no 0.043 0 0
2 13 LEU QB 67 no 100.0 42.4 0.023 0.055 0.032 9 1 no 0.153 0 0
2 13 LEU QD 13 no 100.0 100.0 3.919 3.919 0.000 14 6 no 0.000 0 0
2 14 LYS QG 117 no 100.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
2 15 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 16 LEU QB 61 no 100.0 95.5 0.475 0.497 0.022 9 0 no 0.143 0 0
2 16 LEU QD 126 no 100.0 98.9 0.555 0.561 0.006 7 2 no 0.079 0 0
2 17 GLN QB 60 no 100.0 0.0 0.000 0.156 0.156 9 0 no 0.390 0 0
2 17 GLN QG 88 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.124 0 0
2 18 SER QB 137 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.148 0 0
2 19 GLN QG 99 no 100.0 0.0 0.000 0.009 0.009 8 2 no 0.084 0 0
2 20 LYS QD 205 no 100.0 100.0 0.024 0.024 0.000 2 1 no 0.000 0 0
2 20 LYS QG 145 no 100.0 100.0 0.024 0.024 0.000 6 1 no 0.000 0 0
2 21 GLY QA 151 no 100.0 100.0 0.001 0.001 0.000 6 2 no 0.026 0 0
2 22 VAL QG 11 no 100.0 100.0 0.939 0.939 0.000 14 3 no 0.000 0 0
2 23 GLN QB 59 no 100.0 0.0 0.000 0.002 0.002 9 0 no 0.049 0 0
2 25 ILE QG 144 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 26 ILE QG 87 no 100.0 100.0 1.901 1.901 0.000 8 0 no 0.008 0 0
2 27 VAL QG 9 no 100.0 100.0 0.964 0.964 0.000 14 2 no 0.000 0 0
2 28 VAL QG 3 no 100.0 100.0 0.603 0.603 0.000 20 8 no 0.000 0 0
2 29 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
2 31 GLU QB 165 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.007 0 0
2 32 GLY QA 125 no 100.0 100.0 1.052 1.052 0.000 7 2 no 0.000 0 0
2 33 ILE QG 116 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.029 0 0
2 34 PRO QB 124 no 100.0 100.0 0.004 0.004 0.000 7 2 no 0.000 0 0
2 34 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 35 ILE QG 164 no 100.0 93.9 0.706 0.752 0.046 5 0 no 0.192 0 0
2 36 LYS QD 136 no 100.0 100.0 0.173 0.173 0.000 6 0 no 0.000 0 0
2 37 SER QB 21 no 100.0 100.0 0.144 0.144 0.000 12 0 no 0.005 0 0
2 39 MET QB 31 no 100.0 95.7 0.127 0.133 0.006 11 0 no 0.075 0 0
2 40 ASP QB 174 no 100.0 0.0 0.000 0.006 0.006 5 1 no 0.067 0 0
2 42 PRO QB 143 no 100.0 98.8 0.681 0.689 0.008 6 1 no 0.084 0 0
2 42 PRO QD 156 no 100.0 46.0 0.097 0.210 0.114 6 3 no 0.337 0 0
2 42 PRO QG 199 no 100.0 91.0 0.668 0.734 0.066 3 1 no 0.257 0 0
2 46 GLN QG 163 no 100.0 49.4 0.017 0.035 0.018 5 0 no 0.123 0 0
2 47 TYR QB 86 no 100.0 100.0 0.350 0.350 0.000 8 0 no 0.000 0 0
2 50 LEU QB 50 no 100.0 100.0 0.035 0.035 0.000 10 3 no 0.000 0 0
2 50 LEU QD 37 no 100.0 100.0 1.796 1.796 0.000 11 5 no 0.000 0 0
2 51 MET QB 25 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.027 0 0
2 51 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 54 PHE QB 98 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 55 ILE QG 97 no 100.0 100.0 0.019 0.019 0.000 8 2 no 0.000 0 0
2 56 LEU QB 17 no 100.0 100.0 0.020 0.020 0.000 13 4 no 0.000 0 0
2 56 LEU QD 34 no 100.0 100.0 0.025 0.025 0.000 11 4 no 0.000 0 0
2 59 ARG QB 85 no 100.0 99.8 0.110 0.110 0.000 8 0 no 0.015 0 0
2 59 ARG QD 123 no 100.0 100.0 0.877 0.877 0.000 7 2 no 0.003 0 0
2 59 ARG QG 193 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 60 SER QB 192 no 100.0 100.0 0.696 0.696 0.000 3 0 no 0.000 0 0
2 62 VAL QG 23 no 100.0 0.0 0.000 0.001 0.001 12 1 no 0.033 0 0
2 63 ARG QD 191 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 64 ASP QB 84 no 100.0 100.0 0.052 0.052 0.000 8 0 no 0.000 0 0
2 65 ILE QG 180 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
2 66 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
2 67 PRO QB 184 no 100.0 80.0 0.355 0.444 0.089 4 2 no 0.298 0 0
2 67 PRO QD 150 no 100.0 68.9 0.196 0.285 0.089 6 2 no 0.298 0 0
2 67 PRO QG 202 no 100.0 100.0 0.594 0.594 0.000 2 0 no 0.000 0 0
2 68 GLN QB 149 no 100.0 100.0 0.051 0.051 0.000 6 2 no 0.000 0 0
2 68 GLN QG 177 no 100.0 100.0 0.268 0.268 0.000 5 2 no 0.000 0 0
2 69 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
2 70 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 71 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
2 71 LEU QD 1 no 100.0 100.0 0.001 0.001 0.000 20 4 no 0.027 0 0
2 73 PHE QB 58 no 100.0 100.0 0.009 0.009 0.000 9 0 no 0.000 0 0
2 74 LEU QB 44 no 100.0 0.0 0.000 0.053 0.053 10 2 no 0.209 0 0
2 74 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 75 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
2 75 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
2 75 ARG QG 159 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.011 0 0
2 76 ILE QG 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 77 ARG QG 190 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 78 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 79 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
2 79 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 80 LYS QB 49 no 100.0 99.6 0.133 0.133 0.000 10 3 no 0.022 0 0
2 80 LYS QE 155 no 100.0 100.0 1.018 1.018 0.000 6 3 no 0.000 0 0
2 80 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 81 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 82 GLU QB 113 no 100.0 96.1 0.302 0.315 0.012 7 0 no 0.110 0 0
2 83 ILE QG 207 no 100.0 100.0 1.203 1.203 0.000 1 0 no 0.000 0 0
2 84 MET QB 77 no 100.0 100.0 0.721 0.721 0.000 9 4 no 0.000 0 0
2 84 MET QG 19 no 100.0 99.3 0.015 0.015 0.000 13 8 no 0.011 0 0
2 85 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 87 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
2 87 PRO QG 183 no 100.0 79.2 0.414 0.523 0.109 4 2 no 0.300 0 0
2 88 ASP QB 135 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.040 0 0
2 89 LYS QB 82 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.077 0 0
2 89 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
2 90 ASP QB 162 no 100.0 85.5 0.134 0.156 0.023 5 0 no 0.123 0 0
2 91 TYR QB 69 no 100.0 97.1 4.298 4.428 0.130 9 2 no 0.326 0 0
2 92 PHE QB 27 no 100.0 63.0 0.123 0.195 0.072 12 4 no 0.243 0 0
2 93 LEU QB 33 no 100.0 7.2 0.001 0.011 0.011 11 4 no 0.103 0 0
2 93 LEU QD 15 no 100.0 100.0 0.282 0.282 0.000 13 2 no 0.000 0 0
2 95 VAL QG 5 no 100.0 100.0 0.825 0.825 0.000 15 6 no 0.000 0 0
2 96 ILE QG 161 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.064 0 0
2 97 GLN QB 43 no 100.0 0.0 0.000 0.033 0.033 10 2 no 0.146 0 0
2 97 GLN QG 173 no 100.0 12.9 0.002 0.017 0.014 5 1 no 0.120 0 0
2 98 ASN QB 55 no 100.0 97.4 1.025 1.053 0.028 10 6 no 0.133 0 0
2 99 PRO QB 189 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 99 PRO QD 39 no 100.0 98.0 1.040 1.060 0.021 11 7 no 0.133 0 0
2 99 PRO QG 105 no 100.0 21.7 0.155 0.717 0.561 8 3 yes 0.503 0 1
2 101 GLU QB 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
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save_
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