NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
457320 |
2kqm   |
16606 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kqm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 254
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.478
_Stereo_assign_list.Total_e_high_states 181.966
_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 180 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.074 0 0
1 4 ILE QG 44 no 100.0 98.4 0.169 0.172 0.003 17 8 no 0.087 0 0
1 5 GLN QB 122 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.124 0 0
1 6 MET QB 174 no 100.0 100.0 0.769 0.769 0.000 6 0 no 0.000 0 0
1 6 MET QG 248 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QB 138 no 100.0 99.9 0.911 0.912 0.001 8 0 no 0.060 0 0
1 8 GLN QE 247 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 8 GLN QG 246 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 9 SER QB 173 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 10 PRO QB 126 no 90.0 100.0 0.280 0.280 0.000 9 2 no 0.000 0 0
1 10 PRO QD 84 no 100.0 100.0 2.946 2.947 0.001 12 3 no 0.049 0 0
1 10 PRO QG 118 no 100.0 100.0 0.313 0.313 0.000 10 2 no 0.027 0 0
1 13 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 13 LEU QD 184 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 SER QB 172 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 VAL QG 117 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.084 0 0
1 18 GLY QA 150 no 65.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 19 ASP QB 58 no 100.0 99.7 0.422 0.423 0.001 14 0 no 0.096 0 0
1 20 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 20 ARG QG 80 no 100.0 99.9 1.557 1.558 0.002 12 1 no 0.064 0 0
1 21 VAL QG 137 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 23 ILE QG 96 no 100.0 99.6 1.222 1.227 0.005 11 2 no 0.105 0 0
1 25 CYS QB 20 no 100.0 100.0 0.401 0.401 0.000 21 7 no 0.007 0 0
1 26 GLN QB 171 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLN QE 245 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 26 GLN QG 244 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 28 SER QB 146 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 29 GLN QB 54 no 100.0 99.9 0.615 0.615 0.001 15 5 no 0.069 0 0
1 29 GLN QE 100 no 100.0 98.7 0.044 0.044 0.001 11 6 no 0.082 0 0
1 29 GLN QG 152 no 100.0 99.3 0.400 0.403 0.003 7 1 no 0.087 0 0
1 30 ASP QB 136 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
1 33 ASN QB 170 no 95.0 100.0 0.495 0.495 0.000 6 0 no 0.032 0 0
1 33 ASN QD 208 no 100.0 100.0 1.035 1.035 0.000 3 0 no 0.041 0 0
1 34 TYR QB 50 no 100.0 100.0 0.149 0.149 0.000 15 2 no 0.000 0 0
1 35 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 30 12 no 0.099 0 0
1 36 ASN QB 46 no 100.0 99.8 1.751 1.755 0.004 16 4 no 0.122 0 0
1 36 ASN QD 198 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 37 TRP QB 66 no 100.0 100.0 0.039 0.039 0.000 14 2 no 0.000 0 0
1 38 TYR QB 202 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 GLN QB 72 no 100.0 100.0 0.730 0.730 0.000 14 4 no 0.049 0 0
1 39 GLN QE 22 no 100.0 99.9 0.988 0.990 0.001 21 8 no 0.132 0 0
1 40 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 40 GLN QG 243 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QB 148 no 25.0 93.0 0.034 0.037 0.003 8 5 no 0.075 0 0
1 41 LYS QD 154 no 100.0 99.6 3.784 3.800 0.016 7 3 no 0.242 0 0
1 41 LYS QE 158 no 100.0 98.9 0.744 0.752 0.008 7 4 no 0.139 0 0
1 41 LYS QG 183 no 85.0 100.0 0.049 0.049 0.000 6 4 no 0.014 0 0
1 42 PRO QD 102 no 100.0 99.6 3.629 3.643 0.013 11 8 no 0.139 0 0
1 44 LYS QB 71 no 100.0 98.4 0.498 0.507 0.008 14 4 no 0.228 0 0
1 44 LYS QD 179 no 100.0 0.0 0.000 0.010 0.010 6 2 no 0.181 0 0
1 44 LYS QG 242 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QB 95 no 100.0 99.9 1.183 1.184 0.001 11 2 no 0.115 0 0
1 46 PRO QD 241 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.051 0 0
1 47 LYS QG 240 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 53 no 100.0 98.6 1.946 1.973 0.027 15 5 no 0.226 0 0
1 48 LEU QD 6 no 100.0 0.0 0.000 0.003 0.003 26 8 no 0.106 0 0
1 49 LEU QB 98 no 100.0 100.0 2.654 2.654 0.000 11 4 no 0.046 0 0
1 49 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 22 14 no 0.105 0 0
1 50 ILE QG 8 no 100.0 99.9 2.914 2.916 0.003 25 3 no 0.077 0 0
1 51 TYR QB 157 no 100.0 99.9 0.037 0.037 0.000 7 4 no 0.021 0 0
1 52 ASP QB 48 no 95.0 88.2 0.053 0.060 0.007 16 5 no 0.127 0 0
1 54 SER QB 239 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 60 no 100.0 100.0 0.156 0.156 0.000 14 1 no 0.000 0 0
1 55 ASN QD 145 no 95.0 86.6 0.009 0.010 0.001 8 4 no 0.067 0 0
1 56 LEU QB 34 no 100.0 100.0 3.810 3.811 0.001 18 6 no 0.061 0 0
1 56 LEU QD 14 no 0.0 0.0 0.000 0.002 0.002 22 8 no 0.105 0 0
1 57 GLU QB 40 no 95.0 97.9 0.096 0.098 0.002 17 3 no 0.063 0 0
1 57 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.052 0 0
1 59 GLY QA 238 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 2 no 100.0 100.0 32.582 32.584 0.002 37 13 no 0.062 0 0
1 61 PRO QB 113 no 100.0 99.5 0.727 0.731 0.004 10 0 no 0.090 0 0
1 61 PRO QD 68 no 100.0 100.0 1.292 1.292 0.000 14 3 no 0.020 0 0
1 61 PRO QG 94 no 100.0 100.0 0.052 0.052 0.000 11 2 no 0.000 0 0
1 62 SER QB 169 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ARG QB 254 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 PHE QB 12 no 100.0 99.8 0.140 0.140 0.000 23 10 no 0.034 0 0
1 65 SER QB 237 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLY QA 57 no 100.0 99.9 1.091 1.093 0.001 14 0 no 0.110 0 0
1 67 SER QB 236 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 68 GLY QA 188 no 10.0 100.0 0.004 0.004 0.000 5 0 no 0.000 0 0
1 70 GLY QA 112 no 100.0 99.9 0.424 0.424 0.000 10 0 no 0.047 0 0
1 72 ASP QB 235 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PHE QB 42 no 45.0 99.9 0.015 0.015 0.000 17 5 no 0.009 0 0
1 75 PHE QB 38 no 100.0 100.0 2.388 2.388 0.001 17 1 no 0.064 0 0
1 77 ILE QG 234 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 80 LEU QD 65 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.051 0 0
1 81 GLN QB 204 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 GLN QE 76 no 50.0 93.3 0.027 0.029 0.002 13 4 no 0.085 0 0
1 81 GLN QG 120 no 100.0 100.0 1.317 1.317 0.000 10 3 no 0.032 0 0
1 82 PRO QB 140 no 100.0 99.9 0.681 0.682 0.000 8 1 no 0.041 0 0
1 82 PRO QD 26 no 100.0 99.3 0.114 0.115 0.001 20 9 no 0.065 0 0
1 82 PRO QG 168 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 83 GLU QG 197 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 84 ASP QB 10 no 85.0 95.8 0.259 0.271 0.011 23 2 no 0.229 0 0
1 85 ILE QG 74 no 100.0 99.8 1.463 1.466 0.003 13 1 no 0.083 0 0
1 89 HIS QB 207 no 60.0 100.0 0.917 0.917 0.000 3 0 no 0.041 0 0
1 90 CYS QB 33 no 80.0 100.0 0.052 0.053 0.000 18 6 no 0.014 0 0
1 91 GLN QB 124 no 100.0 99.9 2.605 2.607 0.002 9 1 no 0.108 0 0
1 91 GLN QG 93 no 25.0 92.8 0.083 0.089 0.006 11 2 no 0.103 0 0
1 92 GLN QB 78 no 100.0 100.0 0.201 0.201 0.000 12 0 no 0.026 0 0
1 92 GLN QE 30 no 0.0 0.0 0.000 0.006 0.006 18 0 no 0.171 0 0
1 92 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 93 TYR QB 187 no 100.0 99.8 0.221 0.221 0.000 5 0 no 0.040 0 0
1 94 ASP QB 18 no 100.0 99.7 2.369 2.377 0.008 21 2 no 0.127 0 0
1 95 ASN QB 201 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 ASN QD 233 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 96 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 96 LEU QD 28 no 15.0 60.6 0.034 0.056 0.022 19 4 no 0.172 0 0
1 97 PRO QB 253 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.062 0 0
1 97 PRO QD 178 no 55.0 99.3 0.067 0.068 0.000 6 2 no 0.090 0 0
1 97 PRO QG 196 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 98 TYR QB 232 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PHE QB 195 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.133 0 0
1 101 GLY QA 231 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLN QB 230 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLN QE 194 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.160 0 0
1 103 GLY QA 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LYS QB 110 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.068 0 0
1 105 LYS QG 167 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 106 LEU QB 24 no 100.0 99.4 0.425 0.427 0.002 20 2 no 0.070 0 0
1 106 LEU QD 250 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 107 GLU QB 109 no 100.0 100.0 0.239 0.239 0.000 10 0 no 0.000 0 0
1 108 ILE QG 64 no 100.0 99.9 2.210 2.212 0.002 14 2 no 0.088 0 0
1 109 LYS QB 36 no 100.0 99.4 1.383 1.392 0.008 17 0 no 0.128 0 0
2 3 ASP QB 177 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 4 ILE QG 43 no 100.0 98.8 0.261 0.264 0.003 17 8 no 0.078 0 0
2 5 GLN QB 121 no 0.0 0.0 0.000 0.006 0.006 10 4 no 0.123 0 0
2 6 MET QB 166 no 100.0 100.0 0.768 0.768 0.000 6 0 no 0.000 0 0
2 6 MET QG 228 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 GLN QB 132 no 100.0 99.9 1.329 1.331 0.002 8 0 no 0.116 0 0
2 8 GLN QE 227 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
2 8 GLN QG 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
2 9 SER QB 165 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
2 10 PRO QB 125 no 100.0 100.0 0.371 0.371 0.000 9 2 no 0.000 0 0
2 10 PRO QD 83 no 100.0 100.0 3.158 3.158 0.001 12 3 no 0.044 0 0
2 10 PRO QG 116 no 100.0 100.0 0.382 0.382 0.000 10 2 no 0.001 0 0
2 13 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.009 0 0
2 13 LEU QD 182 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 16 SER QB 164 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 17 VAL QG 115 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.083 0 0
2 18 GLY QA 149 no 55.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
2 19 ASP QB 56 no 100.0 99.7 0.390 0.391 0.001 14 0 no 0.100 0 0
2 20 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
2 20 ARG QG 79 no 100.0 99.8 1.321 1.323 0.002 12 1 no 0.080 0 0
2 21 VAL QG 131 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
2 23 ILE QG 92 no 100.0 99.5 1.194 1.200 0.005 11 2 no 0.100 0 0
2 25 CYS QB 19 no 100.0 100.0 0.492 0.492 0.000 21 7 no 0.012 0 0
2 26 GLN QB 163 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
2 26 GLN QE 225 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
2 26 GLN QG 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
2 28 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
2 29 GLN QB 52 no 100.0 99.9 0.654 0.655 0.001 15 5 no 0.047 0 0
2 29 GLN QE 99 no 100.0 99.6 0.045 0.045 0.000 11 6 no 0.030 0 0
2 29 GLN QG 151 no 100.0 99.4 0.481 0.484 0.003 7 1 no 0.078 0 0
2 30 ASP QB 130 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.074 0 0
2 33 ASN QB 162 no 100.0 99.9 0.593 0.594 0.001 6 0 no 0.051 0 0
2 33 ASN QD 206 no 100.0 100.0 1.057 1.057 0.000 3 0 no 0.056 0 0
2 34 TYR QB 49 no 100.0 100.0 0.175 0.175 0.000 15 2 no 0.000 0 0
2 35 LEU QB 129 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 35 LEU QD 3 no 100.0 0.0 0.000 0.001 0.001 30 12 no 0.054 0 0
2 36 ASN QB 45 no 100.0 99.9 1.676 1.679 0.002 16 4 no 0.091 0 0
2 36 ASN QD 193 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
2 37 TRP QB 63 no 100.0 100.0 0.033 0.033 0.000 14 2 no 0.000 0 0
2 38 TYR QB 200 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 39 GLN QB 70 no 100.0 100.0 0.847 0.847 0.000 14 4 no 0.044 0 0
2 39 GLN QE 21 no 100.0 99.8 1.013 1.015 0.002 21 8 no 0.133 0 0
2 40 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.054 0 0
2 40 GLN QG 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
2 41 LYS QB 147 no 30.0 97.0 0.072 0.074 0.002 8 5 no 0.072 0 0
2 41 LYS QD 153 no 100.0 99.5 3.593 3.611 0.018 7 3 no 0.251 0 0
2 41 LYS QE 156 no 95.0 98.8 0.714 0.723 0.009 7 4 no 0.132 0 0
2 41 LYS QG 181 no 75.0 100.0 0.048 0.048 0.000 6 4 no 0.013 0 0
2 42 PRO QD 101 no 100.0 99.6 3.100 3.113 0.013 11 8 no 0.132 0 0
2 44 LYS QB 69 no 100.0 99.0 0.542 0.547 0.005 14 4 no 0.164 0 0
2 44 LYS QD 176 no 0.0 0.0 0.000 0.013 0.013 6 2 no 0.184 0 0
2 44 LYS QG 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
2 46 PRO QB 91 no 100.0 99.9 1.096 1.096 0.001 11 2 no 0.101 0 0
2 46 PRO QD 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 LYS QB 128 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
2 47 LYS QG 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 LEU QB 51 no 100.0 98.6 1.250 1.267 0.017 15 5 no 0.215 0 0
2 48 LEU QD 5 no 100.0 0.0 0.000 0.003 0.003 26 8 no 0.100 0 0
2 49 LEU QB 97 no 100.0 100.0 2.688 2.689 0.000 11 4 no 0.041 0 0
2 49 LEU QD 15 no 100.0 0.0 0.000 0.001 0.001 22 14 no 0.089 0 0
2 50 ILE QG 7 no 100.0 99.9 2.729 2.731 0.003 25 3 no 0.066 0 0
2 51 TYR QB 155 no 100.0 99.8 0.039 0.039 0.000 7 4 no 0.018 0 0
2 52 ASP QB 47 no 85.0 88.7 0.043 0.049 0.005 16 5 no 0.114 0 0
2 54 SER QB 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 ASN QB 59 no 100.0 100.0 0.169 0.169 0.000 14 1 no 0.000 0 0
2 55 ASN QD 142 no 100.0 77.3 0.007 0.009 0.002 8 4 no 0.073 0 0
2 56 LEU QB 32 no 100.0 100.0 3.557 3.558 0.001 18 6 no 0.063 0 0
2 56 LEU QD 13 no 100.0 0.0 0.000 0.002 0.002 22 8 no 0.079 0 0
2 57 GLU QB 39 no 75.0 98.5 0.061 0.062 0.001 17 3 no 0.055 0 0
2 57 GLU QG 81 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.071 0 0
2 59 GLY QA 218 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.153 0 0
2 60 VAL QG 1 no 100.0 100.0 34.871 34.873 0.002 37 13 no 0.083 0 0
2 61 PRO QB 107 no 100.0 99.5 0.720 0.723 0.004 10 0 no 0.076 0 0
2 61 PRO QD 67 no 100.0 100.0 1.314 1.314 0.000 14 3 no 0.029 0 0
2 61 PRO QG 90 no 95.0 100.0 0.056 0.056 0.000 11 2 no 0.000 0 0
2 62 SER QB 161 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 63 ARG QB 252 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 64 PHE QB 11 no 100.0 99.6 0.124 0.124 0.001 23 10 no 0.055 0 0
2 65 SER QB 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 GLY QA 55 no 100.0 100.0 1.245 1.245 0.000 14 0 no 0.055 0 0
2 67 SER QB 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
2 68 GLY QA 186 no 15.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
2 70 GLY QA 106 no 100.0 99.9 0.443 0.443 0.000 10 0 no 0.041 0 0
2 72 ASP QB 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 73 PHE QB 41 no 55.0 99.9 0.014 0.014 0.000 17 5 no 0.012 0 0
2 75 PHE QB 37 no 100.0 100.0 2.398 2.399 0.001 17 1 no 0.065 0 0
2 77 ILE QG 214 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 80 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
2 80 LEU QD 62 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.054 0 0
2 81 GLN QB 203 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 81 GLN QE 75 no 70.0 98.6 0.088 0.089 0.001 13 4 no 0.065 0 0
2 81 GLN QG 119 no 100.0 100.0 1.502 1.502 0.000 10 3 no 0.003 0 0
2 82 PRO QB 139 no 100.0 100.0 0.646 0.646 0.000 8 1 no 0.044 0 0
2 82 PRO QD 25 no 100.0 99.4 0.108 0.109 0.001 20 9 no 0.065 0 0
2 82 PRO QG 160 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.033 0 0
2 83 GLU QG 192 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
2 84 ASP QB 9 no 100.0 97.6 0.360 0.369 0.009 23 2 no 0.197 0 0
2 85 ILE QG 73 no 100.0 99.7 1.118 1.122 0.004 13 1 no 0.095 0 0
2 89 HIS QB 205 no 85.0 99.8 0.999 1.002 0.002 3 0 no 0.156 0 0
2 90 CYS QB 31 no 100.0 100.0 0.050 0.050 0.000 18 6 no 0.000 0 0
2 91 GLN QB 123 no 95.0 100.0 2.436 2.437 0.001 9 1 no 0.072 0 0
2 91 GLN QG 89 no 15.0 86.8 0.050 0.058 0.008 11 2 no 0.110 0 0
2 92 GLN QB 77 no 100.0 100.0 0.172 0.172 0.000 12 0 no 0.021 0 0
2 92 GLN QE 29 no 100.0 0.0 0.000 0.005 0.005 18 0 no 0.143 0 0
2 92 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
2 93 TYR QB 185 no 100.0 99.7 0.242 0.243 0.001 5 0 no 0.068 0 0
2 94 ASP QB 17 no 100.0 99.6 2.132 2.141 0.008 21 2 no 0.120 0 0
2 95 ASN QB 199 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.047 0 0
2 95 ASN QD 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
2 96 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 96 LEU QD 27 no 20.0 86.9 0.133 0.153 0.020 19 4 no 0.155 0 0
2 97 PRO QB 251 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.056 0 0
2 97 PRO QD 175 no 60.0 100.0 0.068 0.068 0.000 6 2 no 0.011 0 0
2 97 PRO QG 191 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 98 TYR QB 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
2 100 PHE QB 190 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0
2 101 GLY QA 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 102 GLN QB 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 102 GLN QE 189 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.137 0 0
2 103 GLY QA 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 105 LYS QB 104 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.085 0 0
2 105 LYS QG 159 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.192 0 0
2 106 LEU QB 23 no 100.0 98.7 0.346 0.351 0.004 20 2 no 0.141 0 0
2 106 LEU QD 249 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 107 GLU QB 103 no 100.0 100.0 0.243 0.243 0.000 10 0 no 0.017 0 0
2 108 ILE QG 61 no 100.0 99.9 2.080 2.082 0.002 14 2 no 0.085 0 0
2 109 LYS QB 35 no 100.0 98.9 1.354 1.368 0.014 17 0 no 0.197 0 0
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