NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
535156 |
2lni   |
18166 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lni
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 208
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 1.9
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 59.966
_Stereo_assign_list.Total_e_high_states 741.677
_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 HIS QB 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 HIS QB 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 HIS QB 202 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 HIS QB 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 11 MET QG 129 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.249 0 0
1 12 ASN QB 175 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 12 ASN QD 64 no 30.0 99.1 0.032 0.033 0.000 13 6 no 0.077 0 0
1 13 PRO QB 140 no 100.0 100.0 0.465 0.465 0.000 6 2 no 0.002 0 0
1 13 PRO QD 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 13 PRO QG 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASP QB 43 no 100.0 100.0 1.627 1.628 0.001 15 6 no 0.092 0 0
1 15 LEU QB 67 no 100.0 100.0 0.940 0.940 0.000 12 3 no 0.000 0 0
1 15 LEU QD 27 no 100.0 99.9 5.843 5.847 0.004 18 9 no 0.091 0 0
1 17 LEU QB 40 no 100.0 99.9 5.646 5.653 0.006 15 5 no 0.216 0 0
1 17 LEU QD 6 no 100.0 99.9 20.283 20.305 0.022 36 16 no 0.189 0 0
1 18 MET QB 146 no 100.0 100.0 1.405 1.405 0.000 5 1 no 0.014 0 0
1 18 MET QG 13 no 100.0 99.9 3.156 3.159 0.003 23 7 no 0.120 0 0
1 19 VAL QG 1 no 100.0 50.0 14.471 28.922 14.451 44 15 no 0.223 0 0
1 20 LYS QB 19 no 100.0 41.4 8.302 20.066 11.764 19 6 no 0.196 0 0
1 20 LYS QG 88 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.103 0 0
1 21 ASN QB 110 no 100.0 100.0 0.422 0.422 0.000 8 3 no 0.000 0 0
1 21 ASN QD 53 no 100.0 99.9 0.655 0.656 0.001 14 5 no 0.065 0 0
1 22 LYS QB 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QD 168 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.176 0 0
1 22 LYS QE 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 23 GLY QA 148 no 95.0 100.0 1.454 1.455 0.000 5 3 no 0.039 0 0
1 24 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 24 ASN QD 145 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 25 GLU QB 109 no 100.0 99.1 0.933 0.941 0.008 8 3 no 0.256 0 0
1 25 GLU QG 42 no 100.0 99.3 2.313 2.330 0.017 15 6 no 0.242 0 0
1 26 CYS QB 95 no 100.0 99.5 1.008 1.014 0.005 9 2 no 0.190 0 0
1 27 PHE QB 127 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 27 PHE QD 126 no 80.0 34.0 0.029 0.086 0.056 6 0 no 0.440 0 0
1 27 PHE QE 207 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLN QE 196 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 28 GLN QG 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 61 no 100.0 99.9 0.522 0.523 0.001 13 4 no 0.109 0 0
1 29 LYS QD 52 no 100.0 99.6 2.955 2.965 0.011 14 5 no 0.256 0 0
1 29 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 LYS QG 76 no 100.0 99.8 3.068 3.073 0.005 11 3 no 0.112 0 0
1 31 ASP QB 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QB 206 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 TYR QD 55 no 100.0 100.0 12.570 12.570 0.000 14 7 no 0.080 0 0
1 32 TYR QE 85 no 100.0 100.0 25.878 25.890 0.012 10 2 no 0.355 0 0
1 33 PRO QB 118 no 100.0 100.0 0.882 0.883 0.000 7 3 no 0.052 0 0
1 34 GLN QB 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QE 32 no 100.0 99.6 1.193 1.198 0.004 17 7 no 0.225 0 0
1 36 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 36 MET QG 138 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 LYS QB 119 no 100.0 99.8 0.562 0.563 0.001 7 4 no 0.140 0 0
1 37 LYS QD 99 no 100.0 100.0 1.543 1.543 0.000 9 4 no 0.044 0 0
1 37 LYS QE 205 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 37 LYS QG 46 no 100.0 99.5 2.107 2.117 0.010 14 1 no 0.164 0 0
1 38 HIS QB 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TYR QD 50 yes 100.0 100.0 41.541 41.548 0.007 14 4 no 0.223 0 0
1 39 TYR QE 94 yes 100.0 99.8 10.826 10.849 0.023 9 2 no 0.284 0 0
1 41 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 41 GLU QG 84 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.118 0 0
1 43 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 44 LYS QB 147 no 100.0 100.0 1.555 1.555 0.000 5 2 no 0.000 0 0
1 44 LYS QD 141 no 100.0 100.0 0.289 0.289 0.000 6 3 no 0.000 0 0
1 44 LYS QE 174 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 LYS QG 49 no 100.0 99.9 0.411 0.412 0.001 14 4 no 0.110 0 0
1 45 ARG QB 48 no 100.0 100.0 0.893 0.893 0.000 14 4 no 0.036 0 0
1 45 ARG QD 83 no 100.0 0.0 0.000 0.009 0.009 10 2 no 0.249 0 0
1 45 ARG QG 39 no 100.0 99.6 1.097 1.102 0.005 15 5 no 0.172 0 0
1 46 ASN QB 45 no 95.0 99.5 0.633 0.637 0.003 15 8 no 0.147 0 0
1 46 ASN QD 11 no 100.0 99.7 0.804 0.806 0.003 26 12 no 0.100 0 0
1 47 PRO QD 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QG 104 no 100.0 99.7 1.461 1.465 0.004 8 2 no 0.190 0 0
1 48 LYS QB 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LYS QD 192 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 48 LYS QE 191 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.181 0 0
1 48 LYS QG 173 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 ASP QB 28 no 50.0 98.3 0.404 0.411 0.007 18 11 no 0.166 0 0
1 51 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QE 190 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.201 0 0
1 51 LYS QG 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 78 no 100.0 99.4 1.041 1.047 0.006 11 5 no 0.166 0 0
1 52 LEU QD 5 no 100.0 97.1 15.976 16.451 0.476 36 16 no 0.182 0 0
1 53 TYR QD 96 no 50.0 44.7 1.195 2.672 1.477 9 3 yes 2.052 9 21
1 53 TYR QE 93 no 50.0 23.2 2.270 9.799 7.529 9 1 yes 3.537 31 37
1 54 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 ASN QD 136 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.084 0 0
1 56 ARG QB 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QD 163 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0
1 56 ARG QG 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 TYR QD 16 no 100.0 100.0 13.721 13.723 0.002 20 4 no 0.186 0 0
1 60 TYR QE 208 no 100.0 100.0 0.004 0.004 0.000 1 1 no 0.145 0 0
1 62 LYS QB 177 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 LYS QD 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.077 0 0
1 62 LYS QG 172 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 LEU QD 4 no 100.0 99.9 8.576 8.584 0.008 36 13 no 0.254 0 0
1 64 LEU QB 80 no 100.0 36.1 0.646 1.790 1.145 11 7 no 0.000 0 0
1 64 LEU QD 18 no 100.0 23.8 5.853 24.586 18.734 20 9 yes 2.829 4 4
1 65 GLU QB 98 no 95.0 99.0 0.176 0.178 0.002 9 4 no 0.186 0 0
1 65 GLU QG 135 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 PHE QB 54 no 95.0 97.8 0.114 0.117 0.003 14 6 no 0.000 0 0
1 66 PHE QD 25 yes 95.0 95.7 27.188 28.398 1.210 18 4 yes 3.206 6 8
1 66 PHE QE 36 yes 95.0 95.9 37.537 39.148 1.611 16 7 yes 2.588 7 9
1 67 GLN QB 97 no 100.0 100.0 0.093 0.093 0.000 9 4 no 0.000 0 0
1 67 GLN QE 38 no 100.0 99.4 0.036 0.036 0.000 16 10 no 0.041 0 0
1 67 GLN QG 89 no 100.0 99.5 1.505 1.512 0.007 10 5 no 0.141 0 0
1 68 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 68 LEU QD 10 no 100.0 99.9 14.658 14.675 0.017 30 17 no 0.241 0 0
1 70 LEU QB 69 no 75.0 100.0 0.032 0.032 0.000 12 4 no 0.000 0 0
1 70 LEU QD 7 no 100.0 99.9 8.823 8.835 0.012 32 16 no 0.128 0 0
1 71 LYS QB 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QD 162 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QG 171 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 ASP QB 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0
1 75 GLU QB 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 CYS QB 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLN QB 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.049 0 0
1 78 GLN QG 33 no 100.0 100.0 0.537 0.537 0.000 16 4 no 0.012 0 0
1 79 LEU QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QD 15 no 100.0 98.4 11.689 11.883 0.194 20 2 yes 1.428 2 2
1 80 GLU QB 60 no 100.0 100.0 0.783 0.783 0.000 13 4 no 0.061 0 0
1 81 PRO QB 156 no 100.0 99.9 1.149 1.150 0.001 4 0 no 0.087 0 0
1 81 PRO QD 82 no 75.0 99.3 0.099 0.099 0.001 10 2 no 0.121 0 0
1 81 PRO QG 155 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 83 PHE QB 170 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 PHE QD 122 no 70.0 86.1 4.211 4.893 0.682 6 0 yes 2.504 3 7
1 84 ILE QG 47 no 100.0 100.0 0.434 0.434 0.000 14 4 no 0.028 0 0
1 85 LYS QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QD 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QE 153 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.175 0 0
1 85 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 TYR QB 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QD 73 no 45.0 57.3 0.131 0.229 0.098 11 2 yes 1.347 1 6
1 87 TYR QE 178 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.037 0 0
1 89 ARG QD 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QB 117 no 100.0 100.0 0.378 0.378 0.000 7 3 no 0.009 0 0
1 90 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.069 0 0
1 90 LYS QG 79 no 40.0 99.3 0.171 0.172 0.001 11 6 no 0.124 0 0
1 94 LEU QB 143 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 94 LEU QD 2 no 100.0 100.0 16.455 16.457 0.002 43 18 no 0.091 0 0
1 95 GLU QB 66 no 100.0 98.3 0.271 0.276 0.005 12 2 no 0.135 0 0
1 95 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 97 MET QB 108 no 40.0 100.0 0.012 0.012 0.000 8 3 no 0.000 0 0
1 97 MET QG 31 no 100.0 99.9 0.326 0.326 0.000 17 6 no 0.041 0 0
1 98 LYS QB 107 no 100.0 100.0 0.317 0.317 0.000 8 3 no 0.000 0 0
1 98 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.078 0 0
1 98 LYS QE 133 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 LYS QG 116 no 100.0 100.0 0.377 0.377 0.000 7 0 no 0.000 0 0
1 99 ASP QB 30 no 100.0 98.9 0.384 0.388 0.004 17 6 no 0.244 0 0
1 100 TYR QB 12 no 100.0 100.0 0.052 0.052 0.000 24 9 no 0.000 0 0
1 100 TYR QD 17 no 100.0 100.0 45.434 45.435 0.001 20 7 no 0.066 0 0
1 100 TYR QE 21 no 100.0 99.9 28.682 28.710 0.028 19 9 no 0.225 0 0
1 102 LYS QB 57 no 100.0 0.0 0.000 0.001 0.001 14 10 no 0.086 0 0
1 102 LYS QE 111 no 100.0 0.0 0.000 0.018 0.018 8 4 no 0.263 0 0
1 102 LYS QG 59 no 100.0 99.9 1.081 1.082 0.001 13 3 no 0.145 0 0
1 104 MET QB 68 no 0.0 0.0 0.000 0.003 0.003 12 4 no 0.118 0 0
1 104 MET QG 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASP QB 75 no 95.0 99.8 0.307 0.307 0.001 11 3 no 0.098 0 0
1 106 VAL QG 8 no 100.0 100.0 22.293 22.295 0.002 31 9 no 0.098 0 0
1 107 TYR QD 103 no 100.0 27.7 0.001 0.005 0.004 8 2 no 0.153 0 0
1 108 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 108 GLN QE 23 no 100.0 99.0 3.645 3.682 0.036 19 10 no 0.191 0 0
1 108 GLN QG 132 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 109 LYS QB 26 no 100.0 100.0 0.388 0.388 0.000 18 8 no 0.000 0 0
1 109 LYS QD 56 no 100.0 99.4 1.430 1.439 0.008 14 9 no 0.188 0 0
1 109 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 109 LYS QG 35 no 100.0 100.0 2.104 2.104 0.001 16 7 no 0.057 0 0
1 111 LEU QB 34 no 100.0 100.0 1.451 1.451 0.000 16 6 no 0.000 0 0
1 111 LEU QD 3 no 100.0 100.0 24.717 24.728 0.011 41 15 no 0.193 0 0
1 112 ASP QB 74 no 100.0 100.0 1.385 1.385 0.000 11 3 no 0.000 0 0
1 113 LEU QB 41 no 100.0 99.9 0.111 0.111 0.000 15 6 no 0.028 0 0
1 113 LEU QD 9 no 100.0 99.9 9.918 9.928 0.009 30 11 no 0.149 0 0
1 114 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 115 SER QB 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 SER QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 CYS QB 101 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 118 LYS QB 77 no 100.0 100.0 0.869 0.869 0.000 11 4 no 0.012 0 0
1 118 LYS QD 90 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.128 0 0
1 118 LYS QE 176 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 118 LYS QG 86 no 100.0 100.0 0.933 0.933 0.000 10 4 no 0.000 0 0
1 119 GLU QB 115 no 100.0 100.0 0.208 0.208 0.000 7 0 no 0.000 0 0
1 119 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.073 0 0
1 122 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 TYR QB 37 no 100.0 99.6 0.806 0.809 0.003 16 9 no 0.153 0 0
1 124 TYR QD 14 no 100.0 100.0 51.279 51.282 0.003 21 8 no 0.104 0 0
1 124 TYR QE 63 no 100.0 100.0 44.164 44.166 0.002 13 6 no 0.095 0 0
1 125 GLN QB 131 no 95.0 99.3 0.514 0.518 0.004 6 2 no 0.265 0 0
1 125 GLN QE 51 no 100.0 97.9 1.038 1.061 0.023 14 5 no 0.265 0 0
1 126 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 ARG QG 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 CYS QB 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 MET QB 44 no 100.0 99.9 1.251 1.252 0.001 15 8 no 0.133 0 0
1 128 MET QG 58 no 100.0 100.0 1.381 1.381 0.000 13 2 no 0.005 0 0
1 129 MET QB 130 no 100.0 99.7 0.723 0.725 0.002 6 1 no 0.124 0 0
1 129 MET QG 24 no 100.0 100.0 1.514 1.514 0.000 18 2 no 0.072 0 0
1 131 GLN QB 29 no 100.0 99.0 2.757 2.785 0.028 18 12 no 0.275 0 0
1 131 GLN QE 22 no 100.0 99.4 1.509 1.518 0.009 19 10 no 0.152 0 0
1 131 GLN QG 20 no 100.0 99.9 1.555 1.557 0.002 19 9 no 0.129 0 0
1 132 TYR QB 65 no 100.0 98.7 0.027 0.027 0.000 13 8 no 0.085 0 0
1 132 TYR QD 62 no 100.0 100.0 36.013 36.013 0.000 13 6 no 0.065 0 0
1 132 TYR QE 70 no 100.0 99.9 33.749 33.786 0.037 12 8 no 0.275 0 0
1 133 ASN QB 92 no 85.0 96.3 0.304 0.316 0.012 9 1 no 0.258 0 0
1 133 ASN QD 72 no 95.0 99.6 0.770 0.773 0.003 11 2 no 0.133 0 0
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