NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
522397 |
2lko   |
18002 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lko
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 220
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.5
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 4.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.197
_Stereo_assign_list.Total_e_high_states 142.948
_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 4 MET QB 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLY QA 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 153 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 ILE QG 83 no 50.0 91.1 0.011 0.012 0.001 5 0 no 0.074 0 0
1 9 SER QB 201 no 100.0 99.8 1.472 1.475 0.003 2 1 no 0.188 0 0
1 10 ILE QG 89 no 80.0 99.3 1.700 1.713 0.012 5 2 no 0.321 0 0
1 11 PRO QB 157 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 11 PRO QD 11 no 90.0 99.0 0.169 0.171 0.002 11 3 no 0.117 0 0
1 11 PRO QG 220 no 20.0 100.0 0.070 0.070 0.000 1 1 no 0.000 0 0
1 12 GLU QB 219 no 80.0 99.2 0.157 0.158 0.001 1 0 no 0.127 0 0
1 12 GLU QG 152 no 95.0 95.6 0.492 0.515 0.023 3 0 no 0.332 0 0
1 13 LEU QB 14 no 100.0 99.5 2.936 2.952 0.016 10 0 no 0.191 0 0
1 13 LEU QD 5 no 100.0 96.7 1.085 1.123 0.037 14 0 no 0.405 0 0
1 15 ASP QB 32 no 25.0 83.5 0.051 0.061 0.010 8 0 no 0.341 0 0
1 16 TYR QB 151 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 TYR QD 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 TYR QE 195 yes 85.0 74.5 0.534 0.716 0.182 2 0 yes 1.379 2 3
1 17 ILE QG 10 no 100.0 97.9 2.191 2.237 0.047 11 0 no 0.258 0 0
1 18 LYS QB 194 no 25.0 100.0 0.045 0.045 0.000 2 0 no 0.000 0 0
1 18 LYS QE 193 no 95.0 99.5 1.275 1.281 0.006 2 0 no 0.216 0 0
1 18 LYS QG 115 no 80.0 99.0 1.150 1.162 0.012 4 0 no 0.296 0 0
1 19 VAL QG 8 no 100.0 97.0 2.204 2.271 0.067 13 1 no 0.445 0 0
1 20 PHE QB 82 no 40.0 99.5 0.222 0.223 0.001 5 0 no 0.135 0 0
1 21 LYS QB 86 no 45.0 87.6 0.149 0.170 0.021 5 1 no 0.253 0 0
1 21 LYS QD 218 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.090 0 0
1 21 LYS QE 200 no 45.0 96.0 0.102 0.106 0.004 2 1 no 0.214 0 0
1 21 LYS QG 192 no 30.0 47.4 0.004 0.008 0.004 2 0 no 0.166 0 0
1 22 PRO QD 191 no 100.0 99.6 1.938 1.946 0.008 2 0 no 0.285 0 0
1 23 LYS QB 190 no 90.0 87.9 0.364 0.414 0.050 2 0 no 0.404 0 0
1 23 LYS QD 189 no 80.0 98.8 0.663 0.671 0.008 2 0 no 0.201 0 0
1 23 LYS QE 217 no 45.0 97.8 0.381 0.390 0.009 1 0 no 0.259 0 0
1 23 LYS QG 188 no 60.0 89.8 0.184 0.204 0.021 2 0 no 0.298 0 0
1 24 LYS QB 150 no 45.0 89.8 0.032 0.035 0.004 3 0 no 0.149 0 0
1 24 LYS QD 216 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.105 0 0
1 24 LYS QE 187 no 100.0 99.5 2.082 2.093 0.011 2 0 no 0.273 0 0
1 24 LYS QG 114 no 50.0 76.5 0.111 0.145 0.034 4 0 no 0.289 0 0
1 25 LEU QB 149 no 55.0 90.1 0.047 0.052 0.005 3 0 no 0.220 0 0
1 25 LEU QD 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 148 no 40.0 55.2 0.069 0.125 0.056 3 0 no 0.386 0 0
1 27 LEU QD 81 no 75.0 82.7 0.185 0.224 0.039 5 0 no 0.366 0 0
1 28 LYS QB 147 no 75.0 98.7 0.399 0.404 0.005 3 0 no 0.194 0 0
1 28 LYS QD 215 no 30.0 97.0 0.029 0.030 0.001 1 0 no 0.134 0 0
1 28 LYS QG 146 no 30.0 94.0 0.133 0.142 0.009 3 0 no 0.228 0 0
1 29 GLY QA 120 no 90.0 96.8 0.482 0.498 0.016 4 1 no 0.349 0 0
1 30 TYR QB 185 no 35.0 78.9 0.055 0.070 0.015 2 0 no 0.180 0 0
1 30 TYR QD 184 no 75.0 81.9 2.390 2.918 0.528 2 0 yes 2.050 3 4
1 30 TYR QE 214 no 75.0 64.3 0.288 0.448 0.160 1 0 yes 1.082 2 5
1 31 LYS QB 80 no 70.0 90.0 0.208 0.231 0.023 5 0 no 0.318 0 0
1 31 LYS QD 113 no 95.0 99.6 1.863 1.872 0.008 4 0 no 0.176 0 0
1 31 LYS QG 183 no 90.0 7.1 0.001 0.009 0.008 2 0 no 0.233 0 0
1 32 GLN QB 43 no 100.0 99.6 0.729 0.732 0.003 7 2 no 0.190 0 0
1 32 GLN QE 67 no 80.0 95.7 0.023 0.024 0.001 6 4 no 0.093 0 0
1 32 GLN QG 121 no 95.0 99.4 0.295 0.296 0.002 4 2 no 0.105 0 0
1 33 TYR QB 112 no 45.0 42.1 0.020 0.047 0.027 4 0 no 0.455 0 0
1 34 TRP QB 111 no 100.0 99.2 0.651 0.656 0.005 4 0 no 0.180 0 0
1 35 CYS QB 79 no 70.0 99.5 0.460 0.462 0.002 5 0 no 0.105 0 0
1 37 PHE QB 34 no 95.0 99.7 1.090 1.094 0.003 8 2 no 0.188 0 0
1 38 LYS QB 119 no 40.0 94.4 0.053 0.056 0.003 4 1 no 0.183 0 0
1 38 LYS QD 110 no 100.0 99.7 2.031 2.036 0.006 4 0 no 0.214 0 0
1 38 LYS QE 213 no 10.0 97.5 0.032 0.033 0.001 1 0 no 0.073 0 0
1 38 LYS QG 182 no 45.0 94.2 0.167 0.178 0.010 2 0 no 0.180 0 0
1 39 ASP QB 88 no 100.0 99.5 2.228 2.238 0.011 5 2 no 0.228 0 0
1 41 SER QB 15 no 90.0 100.0 1.908 1.908 0.001 10 1 no 0.064 0 0
1 42 ILE QG 56 no 85.0 86.1 0.086 0.099 0.014 6 0 no 0.216 0 0
1 43 SER QB 9 no 90.0 98.5 0.309 0.314 0.005 11 0 no 0.161 0 0
1 44 CYS QB 24 no 100.0 99.2 1.768 1.783 0.015 9 1 no 0.207 0 0
1 45 TYR QB 145 no 80.0 94.1 0.147 0.156 0.009 3 0 no 0.240 0 0
1 46 LYS QB 181 no 100.0 100.0 0.134 0.134 0.000 2 0 no 0.000 0 0
1 46 LYS QD 212 no 50.0 94.0 0.155 0.165 0.010 1 0 no 0.255 0 0
1 46 LYS QE 144 no 85.0 97.4 0.330 0.339 0.009 3 0 no 0.256 0 0
1 46 LYS QG 31 no 100.0 99.9 1.797 1.799 0.002 8 0 no 0.122 0 0
1 47 SER QB 61 no 35.0 99.8 0.134 0.134 0.000 6 1 no 0.046 0 0
1 48 LYS QB 143 no 55.0 89.3 0.001 0.001 0.000 3 0 no 0.049 0 0
1 48 LYS QD 36 no 90.0 98.4 0.173 0.176 0.003 8 4 no 0.226 0 0
1 48 LYS QE 64 no 65.0 99.6 0.451 0.453 0.002 6 3 no 0.085 0 0
1 48 LYS QG 17 no 45.0 39.3 0.006 0.015 0.009 10 4 no 0.282 0 0
1 49 GLU QB 109 no 60.0 97.8 0.092 0.094 0.002 4 0 no 0.187 0 0
1 49 GLU QG 108 no 65.0 94.9 0.019 0.020 0.001 4 0 no 0.089 0 0
1 50 GLU QB 41 no 100.0 98.8 0.641 0.648 0.008 7 0 no 0.215 0 0
1 50 GLU QG 55 no 30.0 73.8 0.012 0.017 0.004 6 0 no 0.139 0 0
1 51 SER QB 107 no 70.0 99.5 0.236 0.237 0.001 4 0 no 0.096 0 0
1 52 SER QB 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 53 GLY QA 54 no 90.0 99.9 2.081 2.083 0.002 6 0 no 0.106 0 0
1 55 PRO QB 85 no 100.0 99.2 1.816 1.831 0.015 5 1 no 0.207 0 0
1 55 PRO QD 211 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 PRO QG 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 HIS QB 142 no 55.0 100.0 0.221 0.221 0.000 3 0 no 0.040 0 0
1 58 GLN QB 27 no 50.0 88.4 0.013 0.014 0.002 9 4 no 0.111 0 0
1 58 GLN QE 37 no 25.0 100.0 0.007 0.007 0.000 8 8 no 0.004 0 0
1 58 GLN QG 90 no 15.0 67.5 0.005 0.008 0.003 5 4 no 0.228 0 0
1 59 MET QB 156 no 25.0 70.4 0.036 0.051 0.015 3 1 no 0.309 0 0
1 59 MET QG 141 no 35.0 97.5 0.280 0.288 0.007 3 0 no 0.293 0 0
1 60 ASN QB 26 no 15.0 94.6 0.005 0.005 0.000 9 4 no 0.054 0 0
1 60 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 61 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 LEU QD 78 no 0.0 0.0 0.000 0.050 0.050 5 0 no 0.395 0 0
1 62 ARG QB 178 no 25.0 74.8 0.008 0.011 0.003 2 0 no 0.148 0 0
1 62 ARG QD 139 no 55.0 99.8 0.084 0.084 0.000 3 0 no 0.053 0 0
1 62 ARG QG 138 no 35.0 98.8 0.117 0.118 0.001 3 0 no 0.103 0 0
1 63 GLY QA 77 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.038 0 0
1 64 CYS QB 40 no 100.0 98.6 0.691 0.701 0.010 7 0 no 0.207 0 0
1 65 GLU QB 60 no 95.0 90.4 0.004 0.005 0.000 6 1 no 0.112 0 0
1 65 GLU QG 137 no 30.0 23.7 0.001 0.006 0.004 3 0 no 0.156 0 0
1 66 VAL QG 136 no 100.0 91.9 0.454 0.494 0.040 3 0 no 0.307 0 0
1 68 PRO QB 135 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.160 0 0
1 68 PRO QG 134 no 30.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 69 ASP QB 76 no 100.0 94.7 0.125 0.131 0.007 5 0 no 0.166 0 0
1 70 VAL QG 7 no 65.0 6.6 0.048 0.726 0.678 13 0 yes 1.056 2 20
1 71 ASN QB 63 no 100.0 99.2 0.958 0.965 0.007 6 2 no 0.234 0 0
1 71 ASN QD 202 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 ILE QG 106 no 25.0 99.4 0.025 0.025 0.000 4 0 no 0.042 0 0
1 73 SER QB 105 no 55.0 97.9 0.054 0.055 0.001 4 0 no 0.095 0 0
1 74 GLY QA 118 no 100.0 100.0 0.003 0.003 0.000 4 1 no 0.183 0 0
1 75 GLN QB 177 no 60.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 75 GLN QE 199 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.049 0 0
1 75 GLN QG 62 no 75.0 96.2 1.050 1.092 0.042 6 2 no 0.407 0 0
1 76 LYS QB 75 no 80.0 98.8 1.447 1.465 0.018 5 0 no 0.372 0 0
1 76 LYS QD 210 no 80.0 95.5 0.394 0.412 0.018 1 0 no 0.322 0 0
1 76 LYS QE 104 no 95.0 99.6 1.286 1.291 0.005 4 0 no 0.163 0 0
1 76 LYS QG 53 no 30.0 59.9 0.031 0.051 0.020 6 0 no 0.307 0 0
1 77 PHE QB 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 77 PHE QD 103 no 70.0 92.2 3.092 3.354 0.263 4 0 yes 1.304 1 5
1 78 ASN QB 30 no 95.0 99.1 1.049 1.059 0.009 8 0 no 0.151 0 0
1 80 LYS QB 132 no 65.0 99.9 0.180 0.180 0.000 3 0 no 0.040 0 0
1 80 LYS QD 28 no 75.0 95.8 0.223 0.233 0.010 9 5 no 0.187 0 0
1 80 LYS QE 44 no 90.0 99.1 0.606 0.612 0.006 7 3 no 0.175 0 0
1 80 LYS QG 18 no 10.0 22.1 0.000 0.002 0.001 10 5 no 0.112 0 0
1 81 LEU QB 74 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.176 0 0
1 81 LEU QD 23 no 100.0 100.0 0.964 0.964 0.000 9 0 no 0.001 0 0
1 82 LEU QB 102 no 95.0 99.9 0.765 0.766 0.000 4 0 no 0.090 0 0
1 82 LEU QD 22 no 100.0 100.0 7.423 7.423 0.000 9 0 no 0.022 0 0
1 83 ILE QG 176 no 50.0 98.5 0.095 0.096 0.001 2 0 no 0.172 0 0
1 84 PRO QB 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QD 25 no 100.0 99.4 1.051 1.057 0.006 9 2 no 0.177 0 0
1 84 PRO QG 155 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 85 VAL QG 1 no 100.0 99.7 2.803 2.812 0.009 21 5 no 0.259 0 0
1 87 GLU QB 52 no 100.0 100.0 2.158 2.158 0.000 6 0 no 0.000 0 0
1 87 GLU QG 131 no 5.0 73.0 0.010 0.013 0.004 3 0 no 0.099 0 0
1 88 GLY QA 59 no 100.0 100.0 0.487 0.487 0.000 6 1 no 0.000 0 0
1 89 MET QB 101 no 95.0 98.1 0.082 0.083 0.002 4 0 no 0.174 0 0
1 89 MET QG 42 no 100.0 97.3 0.348 0.357 0.010 7 2 no 0.361 0 0
1 90 ASN QB 13 no 90.0 92.4 0.058 0.063 0.005 11 4 no 0.115 0 0
1 90 ASN QD 4 no 95.0 98.7 0.097 0.098 0.001 15 8 no 0.074 0 0
1 91 GLU QB 84 no 100.0 99.7 1.174 1.177 0.003 5 1 no 0.175 0 0
1 91 GLU QG 21 no 100.0 96.8 1.553 1.604 0.051 9 0 no 0.396 0 0
1 92 ILE QG 51 no 50.0 99.6 0.224 0.224 0.001 6 0 no 0.068 0 0
1 93 TRP QB 100 no 60.0 99.5 1.145 1.152 0.006 4 0 no 0.265 0 0
1 94 LEU QB 58 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.022 0 0
1 94 LEU QD 57 no 90.0 99.9 0.589 0.590 0.000 6 1 no 0.084 0 0
1 95 ARG QB 29 no 100.0 99.0 0.163 0.165 0.002 8 0 no 0.091 0 0
1 95 ARG QD 73 no 95.0 99.1 1.400 1.413 0.012 5 0 no 0.219 0 0
1 95 ARG QH1 130 no 100.0 53.1 2.220 4.180 1.960 3 0 yes 1.802 17 18
1 95 ARG QH2 209 no 5.0 99.6 0.014 0.014 0.000 1 0 no 0.026 0 0
1 96 CYS QB 50 no 50.0 92.9 0.025 0.027 0.002 6 0 no 0.124 0 0
1 97 ASP QB 174 no 75.0 98.8 0.993 1.004 0.012 2 0 no 0.177 0 0
1 98 ASN QB 16 no 80.0 34.6 0.002 0.007 0.005 10 4 no 0.188 0 0
1 98 ASN QD 45 no 95.0 74.0 0.003 0.004 0.001 7 4 no 0.201 0 0
1 99 GLU QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLU QG 99 no 100.0 95.8 0.264 0.276 0.012 4 0 no 0.138 0 0
1 100 LYS QB 98 no 100.0 99.8 3.483 3.490 0.007 4 0 no 0.141 0 0
1 100 LYS QD 172 no 100.0 98.6 0.940 0.954 0.013 2 0 no 0.202 0 0
1 100 LYS QE 208 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 LYS QG 49 no 100.0 100.0 0.452 0.452 0.000 6 0 no 0.027 0 0
1 101 GLN QB 20 no 70.0 98.8 0.136 0.138 0.002 9 0 no 0.116 0 0
1 101 GLN QG 39 no 90.0 99.9 1.445 1.447 0.002 7 0 no 0.090 0 0
1 102 TYR QB 72 no 65.0 100.0 0.375 0.375 0.000 5 0 no 0.000 0 0
1 102 TYR QD 207 no 90.0 96.3 3.211 3.333 0.122 1 0 yes 1.499 1 1
1 102 TYR QE 171 no 90.0 95.5 7.059 7.389 0.330 2 0 yes 2.423 1 3
1 104 HIS QB 129 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.041 0 0
1 105 TRP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 MET QB 96 no 65.0 95.2 0.088 0.093 0.004 4 0 no 0.212 0 0
1 106 MET QG 71 no 70.0 99.3 0.500 0.503 0.003 5 0 no 0.181 0 0
1 109 CYS QB 95 no 50.0 98.6 0.005 0.005 0.000 4 0 no 0.029 0 0
1 110 ARG QB 94 no 90.0 99.9 1.090 1.091 0.001 4 0 no 0.097 0 0
1 110 ARG QD 170 no 15.0 99.7 0.022 0.022 0.000 2 0 no 0.035 0 0
1 110 ARG QG 206 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 LEU QB 128 no 35.0 91.6 0.033 0.035 0.003 3 0 no 0.226 0 0
1 111 LEU QD 169 no 20.0 99.2 0.008 0.008 0.000 2 0 no 0.038 0 0
1 113 SER QB 93 no 5.0 20.4 0.001 0.003 0.002 4 0 no 0.170 0 0
1 114 LYS QB 70 no 95.0 100.0 0.002 0.002 0.000 5 0 no 0.093 0 0
1 114 LYS QD 69 no 90.0 99.5 2.987 3.001 0.014 5 0 no 0.219 0 0
1 114 LYS QE 205 no 65.0 98.7 0.337 0.342 0.005 1 0 no 0.202 0 0
1 114 LYS QG 127 no 85.0 99.8 0.494 0.495 0.001 3 0 no 0.102 0 0
1 115 GLY QA 92 no 45.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 116 LYS QB 168 no 55.0 42.0 0.006 0.013 0.008 2 0 no 0.280 0 0
1 116 LYS QD 117 no 100.0 99.8 2.093 2.097 0.004 4 1 no 0.107 0 0
1 116 LYS QE 167 no 55.0 91.4 0.046 0.051 0.004 2 0 no 0.170 0 0
1 116 LYS QG 166 no 25.0 99.3 0.013 0.013 0.000 2 0 no 0.040 0 0
1 118 MET QB 126 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 118 MET QG 154 no 75.0 97.8 0.924 0.945 0.021 3 1 no 0.319 0 0
1 120 ASP QB 68 no 100.0 96.7 0.455 0.471 0.016 5 0 no 0.206 0 0
1 122 SER QB 165 no 35.0 95.5 0.042 0.044 0.002 2 0 no 0.184 0 0
1 123 TYR QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 TYR QD 163 no 80.0 80.1 0.073 0.091 0.018 2 0 no 0.786 0 3
1 124 ASN QB 3 no 100.0 99.8 1.433 1.436 0.003 15 5 no 0.120 0 0
1 124 ASN QD 35 no 50.0 100.0 0.004 0.004 0.000 8 4 no 0.000 0 0
1 125 LEU QB 116 no 100.0 99.8 1.581 1.584 0.002 4 1 no 0.120 0 0
1 125 LEU QD 204 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 126 GLU QB 125 no 80.0 97.1 0.046 0.048 0.001 3 0 no 0.101 0 0
1 126 GLU QG 48 no 80.0 99.5 0.492 0.494 0.003 6 0 no 0.107 0 0
1 127 VAL QG 2 no 100.0 99.7 1.684 1.688 0.005 16 1 no 0.247 0 0
1 128 GLN QB 33 no 100.0 99.9 5.891 5.896 0.005 8 2 no 0.086 0 0
1 128 GLN QE 65 no 100.0 99.7 0.940 0.943 0.003 6 4 no 0.123 0 0
1 128 GLN QG 87 no 95.0 98.8 0.233 0.236 0.003 5 2 no 0.123 0 0
1 129 ASN QB 6 no 90.0 99.8 3.380 3.387 0.007 14 5 no 0.202 0 0
1 129 ASN QD 12 no 10.0 8.1 0.001 0.009 0.008 11 4 no 0.315 0 0
1 130 ILE QG 47 no 90.0 99.2 0.581 0.586 0.005 6 0 no 0.202 0 0
1 131 LEU QB 38 no 100.0 99.8 0.830 0.832 0.001 7 0 no 0.085 0 0
1 131 LEU QD 91 no 100.0 99.9 0.883 0.883 0.001 4 0 no 0.124 0 0
1 132 SER QB 124 no 55.0 100.0 0.154 0.154 0.000 3 0 no 0.000 0 0
1 133 PHE QB 162 no 100.0 99.8 1.169 1.171 0.002 2 0 no 0.118 0 0
1 133 PHE QD 161 no 85.0 86.3 1.566 1.815 0.249 2 0 yes 1.284 3 3
1 134 LEU QB 46 no 55.0 73.4 0.077 0.105 0.028 6 0 no 0.354 0 0
1 134 LEU QD 19 no 85.0 55.5 0.344 0.619 0.275 9 0 yes 1.175 4 4
1 135 LYS QB 123 no 85.0 90.9 0.156 0.172 0.016 3 0 no 0.274 0 0
1 135 LYS QD 160 no 70.0 99.2 1.199 1.209 0.010 2 0 no 0.181 0 0
1 135 LYS QE 159 no 90.0 99.8 0.914 0.916 0.002 2 0 no 0.140 0 0
1 135 LYS QG 203 no 70.0 99.9 0.211 0.211 0.000 1 0 no 0.058 0 0
1 136 MET QB 158 no 90.0 99.0 0.006 0.006 0.000 2 0 no 0.272 0 0
1 136 MET QG 122 no 60.0 87.8 0.034 0.039 0.005 3 0 no 0.272 0 0
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