NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406625 |
1xoy   |
6341 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xoy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 249
_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 0.731
_Stereo_assign_list.Total_e_high_states 73.550
_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 2 SER QB 236 no 15.0 88.5 0.004 0.005 0.001 2 0 no 0.098 0 0
1 4 GLU QB 245 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLU QG 235 no 35.0 99.5 0.267 0.269 0.001 2 0 no 0.113 0 0
1 7 SER QB 234 no 25.0 97.9 0.074 0.075 0.002 2 0 no 0.105 0 0
1 8 GLN QB 121 no 95.0 52.5 0.006 0.011 0.005 7 1 no 0.178 0 0
1 8 GLN QE 249 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 GLN QG 174 no 65.0 99.8 0.302 0.303 0.001 5 2 no 0.103 0 0
1 9 ILE QG 120 no 15.0 95.6 0.077 0.081 0.004 7 0 no 0.137 0 0
1 10 PRO QB 72 no 70.0 100.0 0.002 0.002 0.000 11 5 no 0.000 0 0
1 10 PRO QD 9 no 100.0 99.1 0.001 0.001 0.000 22 8 no 0.110 0 0
1 10 PRO QG 36 no 100.0 30.4 0.000 0.001 0.001 14 5 no 0.102 0 0
1 11 LYS QB 210 no 5.0 75.5 0.003 0.004 0.001 3 0 no 0.137 0 0
1 11 LYS QE 248 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 LYS QG 166 no 25.0 96.4 0.006 0.007 0.000 5 1 no 0.070 0 0
1 12 GLY QA 114 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.141 0 0
1 13 GLN QB 35 no 100.0 99.3 1.143 1.151 0.008 14 5 no 0.164 0 0
1 13 GLN QE 42 no 100.0 16.8 0.000 0.002 0.002 14 11 no 0.141 0 0
1 13 GLN QG 178 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 14 VAL QG 8 no 70.0 99.5 4.539 4.562 0.023 22 2 no 0.319 0 0
1 15 ASP QB 54 no 100.0 15.4 0.000 0.000 0.000 12 0 no 0.029 0 0
1 16 LEU QB 79 no 90.0 99.9 0.460 0.460 0.000 10 2 no 0.069 0 0
1 16 LEU QD 62 no 80.0 99.6 2.312 2.320 0.009 12 6 no 0.164 0 0
1 17 LEU QB 88 no 100.0 100.0 0.003 0.003 0.000 10 4 no 0.096 0 0
1 17 LEU QD 4 no 85.0 99.6 1.471 1.477 0.006 26 9 no 0.146 0 0
1 18 ASP QB 143 no 100.0 99.2 0.320 0.323 0.003 6 1 no 0.096 0 0
1 19 PHE QB 26 no 10.0 81.8 0.039 0.047 0.009 15 3 no 0.171 0 0
1 20 ILE QG 24 no 35.0 87.6 0.093 0.106 0.013 15 0 no 0.312 0 0
1 21 ASP QB 78 no 95.0 100.0 1.228 1.228 0.001 10 2 no 0.066 0 0
1 22 TRP QB 33 no 55.0 87.8 0.022 0.025 0.003 14 1 no 0.156 0 0
1 23 SER QB 233 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 132 no 90.0 100.0 0.339 0.339 0.000 7 3 no 0.009 0 0
1 25 VAL QG 34 no 35.0 98.6 0.563 0.572 0.008 14 3 no 0.224 0 0
1 26 GLU QB 87 no 100.0 7.3 0.000 0.000 0.000 10 4 no 0.040 0 0
1 26 GLU QG 187 no 45.0 99.7 0.226 0.227 0.001 4 0 no 0.059 0 0
1 27 CYS QB 19 no 35.0 91.5 0.038 0.042 0.004 17 4 no 0.120 0 0
1 28 LEU QB 71 no 50.0 100.0 0.113 0.113 0.000 11 5 no 0.000 0 0
1 28 LEU QD 165 no 15.0 32.6 0.005 0.017 0.011 5 1 no 0.191 0 0
1 29 ASN QB 66 no 85.0 97.7 0.384 0.393 0.009 11 3 no 0.221 0 0
1 29 ASN QD 86 no 85.0 99.3 1.502 1.512 0.010 10 4 no 0.236 0 0
1 30 GLN QB 134 no 30.0 99.7 0.231 0.232 0.001 7 4 no 0.071 0 0
1 30 GLN QE 102 no 90.0 99.0 0.804 0.812 0.009 9 4 no 0.167 0 0
1 30 GLN QG 151 no 65.0 99.8 0.041 0.041 0.000 6 3 no 0.037 0 0
1 33 SER QB 186 no 15.0 99.8 0.318 0.318 0.001 4 0 no 0.076 0 0
1 34 HIS QB 65 no 90.0 99.6 1.238 1.243 0.005 11 2 no 0.153 0 0
1 35 SER QB 173 no 85.0 99.9 2.193 2.195 0.002 5 2 no 0.122 0 0
1 36 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 36 LEU QD 111 no 30.0 99.3 0.713 0.718 0.005 8 3 no 0.194 0 0
1 37 PRO QB 232 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 37 PRO QG 219 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 38 ASN QB 59 no 30.0 99.6 0.207 0.208 0.001 12 4 no 0.114 0 0
1 38 ASN QD 74 no 100.0 0.0 0.000 0.002 0.002 11 7 no 0.174 0 0
1 40 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 40 LEU QD 218 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 41 LYS QB 119 no 15.0 99.0 0.007 0.007 0.000 7 0 no 0.030 0 0
1 41 LYS QD 198 no 30.0 100.0 0.077 0.077 0.000 4 2 no 0.009 0 0
1 41 LYS QE 131 no 75.0 99.7 0.659 0.661 0.002 7 3 no 0.114 0 0
1 41 LYS QG 217 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.014 0 0
1 42 GLN QB 197 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.054 0 0
1 42 GLN QE 156 no 95.0 95.4 0.798 0.837 0.039 6 5 no 0.333 0 0
1 42 GLN QG 155 no 10.0 96.5 0.008 0.008 0.000 6 4 no 0.053 0 0
1 43 GLY QA 194 no 30.0 77.9 0.099 0.127 0.028 4 1 no 0.333 0 0
1 44 TYR QB 99 no 5.0 100.0 0.017 0.017 0.000 9 3 no 0.000 0 0
1 45 ARG QB 185 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 46 GLU QG 231 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASP QB 138 no 75.0 99.8 0.803 0.804 0.001 6 0 no 0.104 0 0
1 48 GLU QB 209 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 GLU QG 244 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLY QA 184 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QB 77 no 100.0 0.0 0.000 0.010 0.010 10 2 no 0.173 0 0
1 50 LEU QD 14 no 75.0 99.0 1.300 1.313 0.013 20 6 no 0.203 0 0
1 51 ASN QB 82 no 10.0 99.0 0.024 0.024 0.000 10 3 no 0.049 0 0
1 51 ASN QD 133 no 15.0 99.4 0.028 0.028 0.000 7 4 no 0.046 0 0
1 52 LEU QB 193 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 52 LEU QD 110 no 45.0 99.6 0.760 0.763 0.003 8 3 no 0.118 0 0
1 53 GLU QB 96 no 20.0 89.5 0.033 0.037 0.004 9 1 no 0.153 0 0
1 53 GLU QG 172 no 50.0 99.8 0.705 0.706 0.001 5 2 no 0.139 0 0
1 54 SER QB 46 no 100.0 0.0 0.000 0.001 0.001 13 4 no 0.107 0 0
1 55 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 58 GLU QB 127 no 25.0 93.5 0.013 0.014 0.001 7 2 no 0.076 0 0
1 58 GLU QG 130 no 25.0 98.6 0.090 0.091 0.001 7 3 no 0.117 0 0
1 59 GLN QB 230 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLN QE 208 no 55.0 98.6 0.314 0.318 0.004 3 0 no 0.186 0 0
1 60 LEU QB 101 no 40.0 91.2 0.111 0.122 0.011 9 4 no 0.241 0 0
1 60 LEU QD 11 no 65.0 99.5 2.270 2.282 0.012 21 7 no 0.159 0 0
1 61 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.057 0 0
1 61 LEU QD 1 no 55.0 97.4 0.675 0.693 0.018 47 15 no 0.211 0 0
1 62 ILE QG 192 no 20.0 99.3 0.032 0.032 0.000 4 1 no 0.042 0 0
1 63 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.040 0 0
1 64 ILE QG 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 PRO QB 176 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.009 0 0
1 65 PRO QD 7 no 15.0 99.1 0.000 0.000 0.000 24 8 no 0.008 0 0
1 65 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 66 PHE QB 76 no 55.0 90.9 0.314 0.345 0.032 10 1 no 0.283 0 0
1 67 ASN QB 50 no 40.0 88.8 0.214 0.241 0.027 13 6 no 0.283 0 0
1 67 ASN QD 61 no 100.0 99.4 1.983 1.994 0.011 12 6 no 0.171 0 0
1 68 GLN QB 85 no 35.0 99.0 0.221 0.223 0.002 10 4 no 0.172 0 0
1 68 GLN QE 129 no 100.0 55.3 0.000 0.001 0.000 7 3 no 0.086 0 0
1 68 GLN QG 243 no 25.0 99.7 0.095 0.095 0.000 1 0 no 0.063 0 0
1 69 VAL QG 16 no 70.0 99.1 0.405 0.409 0.004 19 5 no 0.172 0 0
1 70 ILE QG 23 no 80.0 92.2 0.108 0.117 0.009 15 0 no 0.125 0 0
1 71 LYS QB 162 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.060 0 0
1 71 LYS QD 222 no 5.0 32.9 0.000 0.000 0.000 3 2 no 0.040 0 0
1 71 LYS QE 221 no 10.0 79.8 0.020 0.024 0.005 3 2 no 0.254 0 0
1 71 LYS QG 109 no 70.0 97.4 0.381 0.392 0.010 8 2 no 0.285 0 0
1 72 LEU QB 17 no 10.0 89.2 0.022 0.025 0.003 18 8 no 0.170 0 0
1 72 LEU QD 31 no 45.0 99.5 0.347 0.349 0.002 15 7 no 0.112 0 0
1 73 HIS QB 63 no 100.0 99.7 0.001 0.001 0.000 11 0 no 0.058 0 0
1 74 SER QB 75 no 10.0 99.4 0.048 0.048 0.000 10 1 no 0.064 0 0
1 75 PHE QB 28 no 100.0 91.5 0.011 0.012 0.001 15 5 no 0.152 0 0
1 77 ILE QG 32 no 15.0 99.5 0.066 0.066 0.000 14 0 no 0.051 0 0
1 78 LYS QB 49 no 100.0 98.9 0.052 0.053 0.001 13 5 no 0.079 0 0
1 78 LYS QD 154 no 75.0 99.3 2.150 2.165 0.016 6 4 no 0.248 0 0
1 78 LYS QE 52 no 75.0 99.8 0.723 0.724 0.001 13 8 no 0.085 0 0
1 78 LYS QG 21 no 75.0 99.6 0.477 0.478 0.002 16 8 no 0.113 0 0
1 79 GLY QA 22 no 70.0 98.0 0.315 0.321 0.006 16 11 no 0.152 0 0
1 80 PRO QB 149 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 80 PRO QD 13 no 45.0 92.8 0.025 0.027 0.002 21 17 no 0.095 0 0
1 80 PRO QG 177 no 10.0 99.8 0.028 0.028 0.000 5 4 no 0.034 0 0
1 81 GLU QB 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QG 228 no 95.0 29.4 0.000 0.000 0.000 2 0 no 0.055 0 0
1 82 GLU QB 117 no 100.0 85.0 0.075 0.089 0.013 7 0 no 0.252 0 0
1 82 GLU QG 207 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 GLU QB 44 no 10.0 99.9 0.133 0.133 0.000 13 4 no 0.034 0 0
1 83 GLU QG 51 no 15.0 95.9 0.037 0.038 0.002 13 7 no 0.107 0 0
1 84 GLY QA 41 no 25.0 83.7 0.016 0.019 0.003 14 11 no 0.152 0 0
1 85 PRO QB 98 no 15.0 99.5 0.019 0.019 0.000 9 3 no 0.042 0 0
1 85 PRO QD 12 no 100.0 98.7 0.004 0.004 0.000 21 15 no 0.103 0 0
1 85 PRO QG 175 no 25.0 99.7 0.036 0.037 0.000 5 3 no 0.033 0 0
1 86 LYS QB 15 no 75.0 99.4 0.342 0.344 0.002 20 7 no 0.135 0 0
1 86 LYS QD 142 no 20.0 99.2 0.073 0.074 0.001 6 1 no 0.076 0 0
1 86 LYS QE 196 no 40.0 98.6 0.153 0.155 0.002 4 2 no 0.153 0 0
1 86 LYS QG 191 no 50.0 99.3 1.176 1.184 0.008 4 1 no 0.148 0 0
1 88 VAL QG 6 no 100.0 96.2 0.505 0.525 0.020 24 1 no 0.263 0 0
1 89 LYS QB 141 no 30.0 94.3 0.038 0.040 0.002 6 1 no 0.213 0 0
1 89 LYS QD 242 no 20.0 85.0 0.033 0.039 0.006 1 0 no 0.182 0 0
1 89 LYS QE 220 no 20.0 99.5 0.103 0.103 0.001 3 2 no 0.098 0 0
1 89 LYS QG 195 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 90 PHE QB 108 no 95.0 98.7 0.259 0.262 0.003 8 2 no 0.212 0 0
1 91 PHE QB 182 no 15.0 100.0 0.025 0.025 0.000 4 0 no 0.015 0 0
1 92 SER QB 161 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 93 ASN QB 171 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 93 ASN QD 113 no 30.0 99.5 0.371 0.373 0.002 8 4 no 0.118 0 0
1 94 LYS QB 190 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 94 LYS QE 238 no 15.0 98.4 0.110 0.112 0.002 2 1 no 0.168 0 0
1 95 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 95 GLU QG 170 no 10.0 72.4 0.005 0.008 0.002 5 2 no 0.148 0 0
1 96 HIS QB 181 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 MET QB 148 no 80.0 99.7 0.636 0.637 0.002 6 2 no 0.136 0 0
1 97 MET QG 216 no 65.0 99.6 0.453 0.455 0.002 3 1 no 0.124 0 0
1 98 CYS QB 58 no 0.0 0.0 0.000 0.003 0.003 12 4 no 0.112 0 0
1 99 PHE QB 125 no 10.0 80.8 0.027 0.033 0.006 7 2 no 0.193 0 0
1 100 SER QB 206 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 101 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.036 0 0
1 101 ASN QD 90 no 70.0 99.7 0.755 0.757 0.003 10 5 no 0.136 0 0
1 102 VAL QG 3 no 20.0 94.1 0.228 0.242 0.014 27 6 no 0.193 0 0
1 103 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 103 ASN QD 104 no 100.0 0.0 0.000 0.002 0.002 9 8 no 0.154 0 0
1 104 ASP QB 160 no 10.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 105 PHE QB 84 no 5.0 100.0 0.005 0.005 0.000 10 4 no 0.006 0 0
1 106 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 106 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 13 11 no 0.000 0 0
1 106 PRO QG 153 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 107 PRO QB 69 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.012 0 0
1 107 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 107 PRO QG 147 no 45.0 99.9 0.049 0.049 0.000 6 2 no 0.024 0 0
1 108 SER QB 140 no 90.0 98.8 1.311 1.327 0.016 6 1 no 0.229 0 0
1 109 ASP QB 83 no 5.0 99.7 0.064 0.064 0.000 10 4 no 0.043 0 0
1 112 GLU QB 164 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 112 GLU QG 68 no 80.0 99.9 1.145 1.146 0.002 11 4 no 0.135 0 0
1 113 LEU QB 39 no 5.0 43.1 0.010 0.024 0.014 14 8 no 0.165 0 0
1 113 LEU QD 5 no 100.0 99.9 8.606 8.615 0.009 26 15 no 0.277 0 0
1 115 GLU QB 180 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 GLU QG 227 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLU QB 205 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 116 GLU QG 189 no 80.0 99.5 0.689 0.692 0.003 4 1 no 0.212 0 0
1 117 ASN QB 38 no 10.0 53.6 0.019 0.035 0.016 14 6 no 0.193 0 0
1 117 ASN QD 89 no 100.0 99.9 2.444 2.447 0.003 10 5 no 0.153 0 0
1 118 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.005 0 0
1 118 LEU QD 57 no 80.0 98.3 0.861 0.876 0.015 12 4 no 0.287 0 0
1 119 LYS QB 80 no 5.0 100.0 0.044 0.044 0.000 10 3 no 0.001 0 0
1 119 LYS QD 237 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 119 LYS QE 150 no 30.0 96.9 0.125 0.129 0.004 6 3 no 0.206 0 0
1 119 LYS QG 215 no 30.0 85.4 0.002 0.002 0.000 3 1 no 0.055 0 0
1 120 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.051 0 0
1 121 LYS QB 70 no 55.0 97.8 0.126 0.128 0.003 11 5 no 0.153 0 0
1 121 LYS QE 247 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.011 0 0
1 122 PRO QB 25 no 100.0 100.0 1.130 1.130 0.000 15 3 no 0.026 0 0
1 122 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 122 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.060 0 0
1 123 VAL QG 18 no 100.0 100.0 0.007 0.007 0.000 17 1 no 0.151 0 0
1 124 VAL QG 139 no 10.0 97.3 0.066 0.067 0.002 6 1 no 0.096 0 0
1 125 LEU QB 169 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 125 LEU QD 2 no 100.0 99.5 4.161 4.183 0.022 32 12 no 0.174 0 0
1 126 LYS QB 204 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 126 LYS QG 159 no 20.0 97.6 0.015 0.016 0.000 5 0 no 0.087 0 0
1 127 TYR QB 105 no 5.0 96.1 0.073 0.076 0.003 8 0 no 0.154 0 0
1 128 VAL QG 158 no 15.0 98.6 0.125 0.127 0.002 5 0 no 0.140 0 0
1 129 LYS QB 214 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 129 LYS QD 213 no 30.0 98.3 0.325 0.331 0.005 3 1 no 0.200 0 0
1 129 LYS QE 246 no 20.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 129 LYS QG 188 no 30.0 98.6 0.024 0.024 0.000 4 1 no 0.052 0 0
1 130 PHE QB 60 no 15.0 99.2 0.035 0.035 0.000 12 5 no 0.052 0 0
1 131 GLN QB 146 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 131 GLN QE 67 no 35.0 96.8 0.302 0.312 0.010 11 4 no 0.207 0 0
1 131 GLN QG 168 no 35.0 99.2 0.253 0.255 0.002 5 2 no 0.105 0 0
1 132 ASN QB 128 no 15.0 99.4 0.371 0.374 0.002 7 3 no 0.094 0 0
1 132 ASN QD 212 no 85.0 99.3 0.709 0.714 0.005 3 1 no 0.163 0 0
1 133 VAL QG 20 no 55.0 52.7 0.003 0.005 0.003 16 2 no 0.118 0 0
1 134 ARG QB 124 no 40.0 100.0 0.052 0.052 0.000 7 2 no 0.000 0 0
1 134 ARG QD 92 no 45.0 100.0 0.910 0.911 0.000 10 6 no 0.066 0 0
1 134 ARG QG 145 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.060 0 0
1 135 SER QB 203 no 15.0 98.0 0.017 0.017 0.000 3 0 no 0.075 0 0
1 136 LEU QB 27 no 25.0 100.0 0.058 0.058 0.000 15 4 no 0.011 0 0
1 136 LEU QD 10 no 20.0 89.7 0.024 0.027 0.003 21 6 no 0.123 0 0
1 138 ILE QG 116 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.127 0 0
1 139 PHE QB 48 no 100.0 74.6 0.002 0.003 0.001 13 5 no 0.213 0 0
1 140 ILE QG 202 no 25.0 100.0 0.042 0.042 0.000 3 0 no 0.000 0 0
1 141 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 141 GLU QG 97 no 5.0 100.0 0.004 0.004 0.000 9 2 no 0.000 0 0
1 143 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 143 ASN QD 29 no 75.0 99.5 1.100 1.106 0.006 15 6 no 0.154 0 0
1 144 GLN QB 157 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 144 GLN QE 40 no 30.0 98.9 0.200 0.202 0.002 14 9 no 0.093 0 0
1 144 GLN QG 144 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.025 0 0
1 145 SER QB 201 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 146 GLY QA 200 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 147 SER QB 47 no 45.0 99.9 0.568 0.568 0.001 13 5 no 0.073 0 0
1 148 GLU QB 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 148 GLU QG 199 no 15.0 45.7 0.002 0.005 0.003 3 0 no 0.174 0 0
1 149 VAL QG 115 no 80.0 99.6 0.847 0.850 0.003 7 0 no 0.157 0 0
1 151 LYS QB 167 no 15.0 99.3 0.009 0.009 0.000 5 2 no 0.034 0 0
1 151 LYS QD 239 no 20.0 98.5 0.043 0.043 0.001 2 2 no 0.075 0 0
1 151 LYS QG 224 no 35.0 99.4 0.061 0.061 0.000 3 3 no 0.064 0 0
1 152 VAL QG 56 no 15.0 97.0 0.133 0.137 0.004 12 3 no 0.117 0 0
1 153 GLN QB 211 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 153 GLN QE 223 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 153 GLN QG 152 no 35.0 95.1 0.054 0.057 0.003 6 4 no 0.143 0 0
1 154 LYS QB 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 LYS QD 225 no 95.0 99.7 1.486 1.491 0.005 2 0 no 0.136 0 0
1 154 LYS QG 241 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 155 ILE QG 240 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 157 LEU QB 136 no 5.0 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0
1 157 LEU QD 122 no 60.0 99.1 0.248 0.250 0.002 7 2 no 0.080 0 0
1 158 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.019 0 0
1 159 GLY QA 106 no 45.0 100.0 0.123 0.123 0.000 8 1 no 0.000 0 0
1 160 SER QB 55 no 10.0 45.7 0.006 0.012 0.007 12 2 no 0.134 0 0
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