NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569881 |
2rt5   |
11504 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rt5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 213
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 357.404
_Stereo_assign_list.Total_e_high_states 1502.984
_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 VAL QG 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASP QB 177 no 25.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 3 MET QB 206 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 MET QG 170 no 20.0 80.6 0.000 0.001 0.000 3 1 no 0.045 0 0
1 4 VAL QG 58 no 100.0 100.0 3.884 3.884 0.000 10 0 no 0.036 0 0
1 5 GLN QB 81 no 100.0 100.0 2.320 2.321 0.001 8 2 no 0.058 0 0
1 5 GLN QG 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 102 no 100.0 99.8 1.450 1.453 0.003 7 6 no 0.089 0 0
1 6 LEU QD 20 no 100.0 99.9 15.518 15.529 0.012 30 14 no 0.134 0 0
1 7 LEU QB 153 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.051 0 0
1 7 LEU QD 53 no 100.0 100.0 4.596 4.596 0.000 11 3 no 0.023 0 0
1 8 LYS QG 205 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 LYS QB 185 no 45.0 28.0 0.001 0.002 0.002 2 1 no 0.182 0 0
1 10 TYR QB 117 no 100.0 100.0 0.151 0.151 0.000 6 4 no 0.000 0 0
1 10 TYR QD 37 no 100.0 100.0 45.835 45.852 0.017 15 7 no 0.186 0 0
1 10 TYR QE 36 no 100.0 99.9 48.435 48.496 0.062 15 7 no 0.293 0 0
1 11 PRO QB 184 no 100.0 100.0 0.096 0.096 0.000 2 1 no 0.000 0 0
1 11 PRO QD 183 no 100.0 100.0 0.006 0.006 0.000 2 1 no 0.134 0 0
1 11 PRO QG 152 no 100.0 100.0 0.617 0.617 0.000 4 2 no 0.000 0 0
1 12 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 13 VAL QG 11 no 100.0 100.0 9.195 9.198 0.003 35 16 no 0.069 0 0
1 14 TRP QB 49 no 100.0 96.9 0.003 0.003 0.000 12 6 no 0.078 0 0
1 15 GLN QB 107 no 95.0 100.0 0.089 0.089 0.000 6 0 no 0.000 0 0
1 15 GLN QG 141 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLY QA 112 no 100.0 100.0 0.197 0.197 0.000 6 1 no 0.024 0 0
1 17 LEU QB 62 no 100.0 100.0 0.396 0.396 0.000 10 2 no 0.028 0 0
1 17 LEU QD 25 no 100.0 99.8 9.887 9.911 0.023 25 4 no 0.135 0 0
1 18 LEU QB 131 no 100.0 100.0 0.450 0.450 0.000 5 3 no 0.000 0 0
1 18 LEU QD 23 no 100.0 99.9 21.241 21.253 0.012 27 11 no 0.133 0 0
1 20 LEU QB 111 no 100.0 100.0 0.012 0.012 0.000 6 1 no 0.000 0 0
1 20 LEU QD 9 no 100.0 98.0 7.334 7.487 0.153 39 15 no 0.326 0 0
1 21 LYS QB 75 no 100.0 99.8 4.452 4.462 0.009 9 4 no 0.163 0 0
1 21 LYS QD 129 no 90.0 94.3 0.037 0.039 0.002 5 2 no 0.133 0 0
1 21 LYS QE 118 no 95.0 99.9 0.025 0.025 0.000 6 5 no 0.257 0 0
1 21 LYS QG 151 no 100.0 97.1 0.244 0.251 0.007 4 2 no 0.209 0 0
1 22 ASN QB 175 no 100.0 100.0 0.080 0.080 0.000 2 0 no 0.000 0 0
1 23 ASP QB 140 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 VAL QG 7 no 100.0 100.0 18.232 18.233 0.001 39 9 no 0.043 0 0
1 28 GLN QB 106 no 100.0 100.0 0.879 0.879 0.000 6 0 no 0.000 0 0
1 28 GLN QG 63 no 100.0 99.8 0.976 0.978 0.002 10 3 no 0.073 0 0
1 29 LEU QB 42 no 100.0 99.8 0.455 0.456 0.001 13 6 no 0.047 0 0
1 29 LEU QD 10 no 100.0 98.8 15.558 15.740 0.182 36 11 no 0.382 0 0
1 30 HIS QB 169 no 95.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 31 PHE QB 57 no 100.0 99.9 2.881 2.885 0.004 11 6 no 0.098 0 0
1 31 PHE QD 30 no 100.0 100.0 50.132 50.133 0.000 17 7 no 0.038 0 0
1 32 VAL QG 4 no 100.0 100.0 29.588 29.596 0.008 42 16 no 0.080 0 0
1 33 SER QB 101 no 70.0 93.8 0.006 0.007 0.000 7 5 no 0.057 0 0
1 34 GLY QA 70 no 100.0 99.6 0.548 0.550 0.002 9 2 no 0.099 0 0
1 35 ASN QB 90 no 80.0 98.8 0.065 0.066 0.001 7 1 no 0.058 0 0
1 36 ASN QB 98 no 100.0 100.0 2.629 2.629 0.000 7 4 no 0.040 0 0
1 37 VAL QG 55 no 100.0 100.0 11.402 11.402 0.000 11 4 no 0.035 0 0
1 38 LEU QB 93 no 100.0 100.0 0.773 0.773 0.000 7 2 no 0.013 0 0
1 38 LEU QD 14 no 100.0 98.5 27.315 27.724 0.408 33 10 yes 2.036 2 2
1 40 HIS QB 96 no 100.0 100.0 1.076 1.076 0.000 7 3 no 0.040 0 0
1 41 ARG QB 130 no 95.0 99.7 0.338 0.339 0.001 5 3 no 0.069 0 0
1 41 ARG QD 155 no 65.0 97.2 0.079 0.081 0.002 4 3 no 0.000 0 0
1 41 ARG QG 125 no 100.0 100.0 0.065 0.065 0.000 5 1 no 0.020 0 0
1 42 SER QB 31 no 5.0 34.3 0.046 0.135 0.089 17 8 yes 1.379 1 2
1 43 LEU QB 154 no 100.0 100.0 0.618 0.618 0.000 4 3 no 0.000 0 0
1 43 LEU QD 2 no 100.0 99.7 24.057 24.117 0.061 50 30 no 0.251 0 0
1 44 PRO QB 204 no 80.0 99.4 0.013 0.013 0.000 1 0 no 0.029 0 0
1 44 PRO QD 78 no 55.0 94.1 0.004 0.005 0.000 9 5 no 0.069 0 0
1 44 PRO QG 95 no 100.0 98.7 0.431 0.437 0.006 7 3 no 0.233 0 0
1 45 LEU QB 116 no 100.0 99.8 1.123 1.126 0.003 6 4 no 0.124 0 0
1 45 LEU QD 69 no 100.0 99.8 1.466 1.470 0.004 9 2 no 0.218 0 0
1 46 SER QB 213 no 40.0 94.3 0.011 0.012 0.001 1 1 no 0.117 0 0
1 47 GLU QB 147 no 95.0 99.7 0.667 0.669 0.002 4 1 no 0.117 0 0
1 48 GLY QA 212 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 GLY QA 211 no 40.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 50 PRO QB 210 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 PRO QB 105 no 100.0 100.0 1.449 1.450 0.000 6 0 no 0.037 0 0
1 51 PRO QD 150 no 35.0 25.2 0.000 0.000 0.000 4 2 no 0.052 0 0
1 52 LEU QB 87 no 100.0 97.6 0.026 0.027 0.001 8 4 no 0.049 0 0
1 52 LEU QD 24 no 100.0 96.3 1.850 1.922 0.072 27 13 no 0.276 0 0
1 53 ARG QB 165 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 ARG QD 164 no 30.0 53.5 0.001 0.002 0.001 3 0 no 0.076 0 0
1 53 ARG QG 203 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 ILE QG 67 no 100.0 100.0 2.225 2.225 0.000 9 1 no 0.026 0 0
1 56 GLN QB 79 no 100.0 99.7 2.584 2.593 0.008 8 1 no 0.123 0 0
1 56 GLN QG 123 no 100.0 100.0 0.123 0.123 0.000 5 0 no 0.000 0 0
1 57 ARG QB 86 yes 100.0 28.8 22.131 76.733 54.602 8 4 yes 10.704 32 40
1 57 ARG QD 115 yes 100.0 29.5 15.758 53.488 37.730 6 4 yes 8.027 31 40
1 57 ARG QG 202 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 MET QB 182 no 100.0 100.0 0.143 0.143 0.000 2 1 no 0.000 0 0
1 58 MET QG 139 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 59 ARG QB 163 no 100.0 100.0 0.263 0.263 0.000 3 0 no 0.000 0 0
1 59 ARG QD 162 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.106 0 0
1 60 LEU QB 97 no 20.0 97.8 0.006 0.006 0.000 7 4 no 0.036 0 0
1 60 LEU QD 29 no 100.0 100.0 13.255 13.255 0.000 17 6 no 0.037 0 0
1 61 GLU QB 146 no 100.0 100.0 0.559 0.559 0.000 4 1 no 0.000 0 0
1 61 GLU QG 174 no 25.0 88.8 0.002 0.002 0.000 2 0 no 0.043 0 0
1 64 GLN QB 61 no 100.0 100.0 3.149 3.149 0.001 10 2 no 0.096 0 0
1 64 GLN QG 161 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 65 LEU QB 84 no 100.0 100.0 1.346 1.346 0.000 8 3 no 0.041 0 0
1 65 LEU QD 18 no 100.0 100.0 13.389 13.391 0.002 32 15 no 0.072 0 0
1 66 GLU QB 122 no 100.0 99.9 2.510 2.513 0.003 5 0 no 0.178 0 0
1 66 GLU QG 145 no 95.0 99.9 2.082 2.083 0.001 4 1 no 0.060 0 0
1 67 GLY QA 114 no 100.0 100.0 1.318 1.318 0.000 6 2 no 0.011 0 0
1 68 VAL QG 26 no 100.0 100.0 18.659 18.661 0.002 24 5 no 0.072 0 0
1 70 ARG QB 181 no 35.0 100.0 0.009 0.009 0.000 2 1 no 0.000 0 0
1 70 ARG QG 209 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 71 ARG QB 180 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 71 ARG QD 149 no 15.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 ARG QG 173 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 MET QB 89 no 100.0 100.0 0.153 0.153 0.000 7 1 no 0.018 0 0
1 72 MET QG 100 no 100.0 100.0 0.718 0.718 0.000 7 5 no 0.000 0 0
1 74 VAL QG 39 no 100.0 100.0 17.422 17.422 0.000 14 2 no 0.039 0 0
1 75 GLU QB 201 no 100.0 100.0 0.392 0.392 0.000 1 0 no 0.000 0 0
1 75 GLU QG 148 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 77 ASP QB 80 no 100.0 100.0 5.109 5.111 0.001 8 2 no 0.166 0 0
1 78 TYR QB 74 no 100.0 100.0 0.057 0.057 0.000 9 4 no 0.000 0 0
1 78 TYR QD 34 no 100.0 100.0 25.430 25.437 0.007 15 4 no 0.112 0 0
1 78 TYR QE 28 no 100.0 100.0 43.106 43.116 0.010 19 9 no 0.096 0 0
1 79 CYS QB 44 no 100.0 100.0 0.280 0.280 0.000 12 3 no 0.013 0 0
1 80 LEU QB 56 no 100.0 100.0 2.513 2.513 0.000 11 5 no 0.000 0 0
1 80 LEU QD 6 no 100.0 99.5 16.705 16.785 0.079 40 19 no 0.185 0 0
1 81 LEU QB 144 no 15.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 81 LEU QD 1 no 100.0 99.9 41.697 41.723 0.025 53 16 no 0.156 0 0
1 82 LEU QB 73 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.002 0 0
1 82 LEU QD 8 no 100.0 99.7 17.924 17.970 0.046 39 13 no 0.209 0 0
1 84 LEU QB 85 no 100.0 98.7 0.081 0.082 0.001 8 4 no 0.060 0 0
1 84 LEU QD 17 no 100.0 100.0 9.225 9.229 0.004 32 12 no 0.103 0 0
1 85 PRO QB 51 no 100.0 100.0 2.600 2.600 0.000 11 2 no 0.042 0 0
1 85 PRO QD 133 no 100.0 100.0 2.758 2.759 0.001 5 4 no 0.060 0 0
1 85 PRO QG 128 no 100.0 100.0 1.726 1.726 0.000 5 2 no 0.000 0 0
1 86 CYS QB 138 no 100.0 100.0 0.086 0.086 0.000 4 0 no 0.000 0 0
1 87 GLY QA 54 no 100.0 100.0 1.364 1.364 0.000 11 4 no 0.007 0 0
1 88 ARG QB 179 no 90.0 11.9 0.000 0.002 0.001 2 1 no 0.123 0 0
1 88 ARG QG 200 no 70.0 87.3 0.012 0.013 0.002 1 0 no 0.123 0 0
1 89 ASP QB 199 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 GLN QG 198 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 GLU QB 197 no 45.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 91 GLU QG 196 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 ASP QB 60 no 90.0 84.9 0.016 0.019 0.003 10 2 no 0.173 0 0
1 93 VAL QG 21 no 100.0 99.9 34.251 34.271 0.021 29 4 no 0.173 0 0
1 94 VAL QG 38 no 100.0 99.8 7.342 7.355 0.013 14 1 no 0.222 0 0
1 95 SER QB 168 no 100.0 97.9 0.614 0.628 0.013 3 1 no 0.222 0 0
1 96 GLN QB 160 no 95.0 99.1 0.000 0.000 0.000 3 0 no 0.049 0 0
1 96 GLN QG 159 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.088 0 0
1 98 GLU QG 195 no 10.0 14.1 0.000 0.002 0.002 1 0 no 0.192 0 0
1 99 SER QB 194 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 LEU QB 83 no 100.0 99.9 0.282 0.282 0.000 8 3 no 0.063 0 0
1 100 LEU QD 3 no 100.0 99.5 17.933 18.029 0.095 46 14 no 0.250 0 0
1 101 LYS QE 158 no 20.0 91.5 0.001 0.001 0.000 3 0 no 0.032 0 0
1 101 LYS QG 193 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.096 0 0
1 104 PHE QB 88 no 100.0 99.9 0.160 0.160 0.000 8 5 no 0.024 0 0
1 104 PHE QD 48 no 100.0 100.0 22.532 22.532 0.000 12 6 no 0.011 0 0
1 107 TYR QB 66 no 90.0 96.2 0.435 0.453 0.017 10 5 no 0.095 0 0
1 107 TYR QD 41 no 100.0 100.0 18.102 18.111 0.008 14 8 no 0.162 0 0
1 107 TYR QE 33 no 100.0 99.9 45.741 45.780 0.038 16 11 yes 1.221 11 20
1 108 LEU QD 19 no 100.0 99.8 17.444 17.476 0.032 31 6 no 0.196 0 0
1 109 GLN QB 157 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 109 GLN QG 192 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.099 0 0
1 111 LYS QB 72 no 100.0 100.0 0.338 0.338 0.000 9 3 no 0.000 0 0
1 111 LYS QD 208 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 111 LYS QE 132 no 40.0 99.5 0.102 0.103 0.001 5 4 no 0.072 0 0
1 111 LYS QG 71 no 100.0 100.0 1.788 1.788 0.000 9 3 no 0.000 0 0
1 112 GLN QB 104 no 100.0 100.0 1.728 1.729 0.000 6 0 no 0.050 0 0
1 112 GLN QG 137 no 100.0 100.0 0.090 0.090 0.000 4 0 no 0.000 0 0
1 115 GLY QA 32 no 100.0 100.0 3.550 3.550 0.000 16 3 no 0.000 0 0
1 117 ILE QG 121 no 100.0 99.9 0.175 0.175 0.000 5 0 no 0.045 0 0
1 118 ASN QB 110 no 100.0 100.0 0.075 0.075 0.000 6 1 no 0.000 0 0
1 119 VAL QG 47 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.098 0 0
1 120 PRO QB 191 no 100.0 98.2 0.441 0.449 0.008 1 0 no 0.145 0 0
1 120 PRO QD 127 no 85.0 99.9 0.096 0.096 0.000 5 2 no 0.036 0 0
1 122 PRO QD 190 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 124 SER QB 189 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 127 PRO QB 167 no 90.0 100.0 0.260 0.260 0.000 3 1 no 0.033 0 0
1 127 PRO QG 172 no 100.0 100.0 1.046 1.046 0.000 2 0 no 0.016 0 0
1 129 TYR QD 43 no 95.0 95.0 51.741 54.480 2.739 12 3 yes 3.700 7 7
1 129 TYR QE 46 no 95.0 94.9 35.528 37.445 1.916 12 5 yes 3.184 7 9
1 130 VAL QG 22 no 100.0 99.6 14.581 14.644 0.063 28 4 no 0.276 0 0
1 131 LEU QB 92 no 100.0 100.0 0.503 0.503 0.000 7 2 no 0.000 0 0
1 131 LEU QD 5 no 100.0 99.8 28.255 28.300 0.045 40 14 no 0.390 0 0
1 132 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 132 GLN QG 109 no 80.0 99.7 0.011 0.011 0.000 6 1 no 0.016 0 0
1 133 ILE QG 50 no 100.0 99.8 1.648 1.651 0.003 11 1 no 0.069 0 0
1 134 PHE QB 65 no 100.0 97.9 1.157 1.182 0.025 10 5 no 0.224 0 0
1 134 PHE QD 35 yes 100.0 100.0 43.921 43.923 0.001 15 5 no 0.057 0 0
1 135 PRO QB 91 no 100.0 100.0 0.543 0.543 0.000 7 2 no 0.009 0 0
1 136 PRO QB 156 no 100.0 99.9 1.019 1.020 0.001 3 0 no 0.079 0 0
1 136 PRO QD 113 no 100.0 100.0 0.545 0.545 0.000 6 2 no 0.000 0 0
1 136 PRO QG 120 no 100.0 100.0 1.262 1.262 0.000 5 0 no 0.033 0 0
1 137 CYS QB 166 no 75.0 100.0 0.010 0.010 0.000 3 1 no 0.000 0 0
1 138 GLU QG 188 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 139 PHE QB 94 no 30.0 98.1 0.022 0.023 0.000 7 3 no 0.093 0 0
1 139 PHE QD 77 no 100.0 99.8 4.646 4.656 0.010 9 5 no 0.237 0 0
1 143 HIS QB 143 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 144 LEU QB 68 no 100.0 100.0 0.838 0.838 0.000 9 2 no 0.016 0 0
1 144 LEU QD 16 no 100.0 100.0 28.088 28.101 0.013 33 12 no 0.132 0 0
1 146 ARG QB 136 no 85.0 99.7 0.475 0.477 0.002 4 0 no 0.074 0 0
1 147 LEU QB 52 no 100.0 100.0 3.602 3.602 0.000 11 3 no 0.000 0 0
1 147 LEU QD 27 no 100.0 99.0 7.168 7.237 0.069 22 14 no 0.185 0 0
1 149 PRO QB 171 no 95.0 99.5 0.083 0.083 0.000 2 0 no 0.064 0 0
1 149 PRO QD 135 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 150 ASP QB 134 no 75.0 94.7 0.217 0.230 0.012 4 0 no 0.210 0 0
1 151 LEU QB 99 no 100.0 99.5 0.020 0.020 0.000 7 5 no 0.031 0 0
1 151 LEU QD 13 no 100.0 98.4 6.756 6.868 0.112 34 23 no 0.266 0 0
1 152 LEU QB 45 no 100.0 100.0 4.502 4.503 0.001 12 4 no 0.052 0 0
1 152 LEU QD 59 no 100.0 99.5 0.361 0.362 0.002 10 1 no 0.089 0 0
1 155 ILE QG 119 no 100.0 100.0 2.166 2.166 0.000 5 0 no 0.028 0 0
1 157 ASN QB 187 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 160 PRO QB 108 no 100.0 99.9 2.146 2.148 0.002 6 1 no 0.070 0 0
1 160 PRO QD 103 no 100.0 99.9 5.034 5.038 0.004 6 0 no 0.174 0 0
1 161 HIS QB 40 no 100.0 100.0 4.421 4.421 0.000 14 5 no 0.008 0 0
1 162 LEU QB 126 no 100.0 100.0 0.467 0.467 0.000 5 2 no 0.000 0 0
1 162 LEU QD 15 no 100.0 99.4 18.597 18.704 0.106 33 11 no 0.230 0 0
1 163 MET QB 76 no 30.0 81.7 0.005 0.006 0.001 9 5 no 0.057 0 0
1 163 MET QG 64 no 100.0 99.9 0.354 0.355 0.001 10 5 no 0.049 0 0
1 164 ILE QG 186 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 165 VAL QG 12 no 100.0 80.7 32.333 40.061 7.728 34 11 no 0.072 0 0
2 8 GLU QB 142 no 60.0 3.4 7.522 221.499 213.977 4 1 yes 11.350 80 80
2 8 GLU QG 207 no 40.0 0.8 0.285 36.917 36.633 1 1 yes 6.998 20 20
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