NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636543 |
6i9b   |
27666 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6i9b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 250
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 3.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.773
_Stereo_assign_list.Total_e_high_states 475.534
_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 VAL QG 159 no 100.0 99.9 3.123 3.128 0.004 5 0 no 0.194 0 0
1 5 SER QB 227 no 30.0 96.6 0.004 0.005 0.000 2 0 no 0.047 0 0
1 7 GLU QG 158 no 45.0 97.4 0.014 0.014 0.000 5 0 no 0.082 0 0
1 8 ASP QB 114 no 25.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 9 LEU QB 90 no 100.0 80.4 0.139 0.173 0.034 8 2 no 0.203 0 0
1 9 LEU QD 70 no 100.0 98.8 0.519 0.525 0.006 9 3 no 0.116 0 0
1 10 LYS QB 122 no 90.0 95.9 0.226 0.235 0.010 7 3 no 0.272 0 0
1 10 LYS QE 121 no 100.0 94.1 0.198 0.211 0.012 7 3 no 0.272 0 0
1 11 GLU QB 215 no 65.0 96.0 0.210 0.219 0.009 3 1 no 0.135 0 0
1 11 GLU QG 233 no 100.0 87.8 0.228 0.260 0.032 2 1 no 0.250 0 0
1 12 CYS QB 53 no 100.0 99.3 1.935 1.949 0.014 10 4 no 0.168 0 0
1 13 LEU QB 113 no 100.0 60.6 0.011 0.018 0.007 7 1 no 0.252 0 0
1 13 LEU QD 97 no 100.0 99.9 10.779 10.785 0.006 8 5 no 0.344 0 0
1 14 LYS QB 143 no 10.0 25.6 0.001 0.002 0.002 6 2 no 0.112 0 0
1 14 LYS QD 226 no 100.0 94.4 1.045 1.107 0.062 2 0 no 0.788 0 1
1 14 LYS QG 120 no 95.0 52.5 0.039 0.075 0.035 7 2 no 0.481 0 0
1 15 LYS QB 142 no 100.0 100.0 0.085 0.085 0.000 6 2 no 0.341 0 0
1 15 LYS QD 214 no 70.0 78.8 0.064 0.081 0.017 3 1 no 0.357 0 0
1 15 LYS QE 194 no 60.0 86.5 0.989 1.144 0.155 4 1 no 0.357 0 0
1 15 LYS QG 74 no 100.0 75.5 0.058 0.078 0.019 9 4 no 0.281 0 0
1 16 GLN QB 112 no 100.0 93.2 0.004 0.005 0.000 7 1 no 0.099 0 0
1 17 LEU QB 92 no 95.0 100.0 0.005 0.005 0.000 8 3 no 0.000 0 0
1 17 LEU QD 73 no 100.0 94.7 5.434 5.739 0.305 9 4 yes 1.003 1 11
1 18 GLU QB 157 no 90.0 95.1 0.001 0.001 0.000 5 0 no 0.073 0 0
1 18 GLU QG 225 no 95.0 99.9 0.418 0.418 0.001 2 0 no 0.069 0 0
1 19 PHE QB 165 no 75.0 68.3 0.024 0.036 0.011 5 1 no 0.166 0 0
1 19 PHE QD 232 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 20 CYS QB 37 no 100.0 99.9 1.453 1.454 0.001 11 2 no 0.105 0 0
1 21 PHE QB 77 yes 100.0 44.6 0.625 1.401 0.776 9 5 no 0.000 0 0
1 21 PHE QD 101 no 100.0 100.0 16.508 16.509 0.001 8 7 no 0.052 0 0
1 21 PHE QE 231 no 100.0 99.0 2.602 2.628 0.025 2 1 no 0.231 0 0
1 23 ARG QB 250 no 40.0 100.0 0.025 0.025 0.000 1 1 no 0.000 0 0
1 23 ARG QD 177 no 100.0 99.7 2.704 2.712 0.008 5 4 no 0.169 0 0
1 23 ARG QG 249 no 40.0 68.9 0.007 0.009 0.003 1 1 no 0.169 0 0
1 24 GLU QB 89 no 55.0 96.8 0.242 0.250 0.008 8 2 no 0.161 0 0
1 24 GLU QG 197 no 35.0 88.8 0.299 0.337 0.038 4 2 no 0.438 0 0
1 25 ASN QB 88 yes 100.0 94.3 0.199 0.211 0.012 8 2 no 0.055 0 0
1 26 LEU QB 19 no 100.0 96.0 3.453 3.596 0.143 13 3 no 0.348 0 0
1 26 LEU QD 12 no 35.0 22.6 0.629 2.780 2.151 16 12 yes 1.334 21 32
1 27 SER QB 203 no 100.0 95.5 0.176 0.184 0.008 3 0 no 0.201 0 0
1 28 LYS QB 69 no 100.0 100.0 0.030 0.030 0.000 9 2 no 0.002 0 0
1 28 LYS QD 238 no 15.0 100.0 0.002 0.002 0.000 2 2 no 0.000 0 0
1 28 LYS QG 243 no 65.0 99.6 0.269 0.270 0.001 1 0 no 0.112 0 0
1 29 ASP QB 14 no 100.0 99.4 0.035 0.035 0.000 15 3 no 0.065 0 0
1 30 LEU QB 111 no 90.0 77.8 0.018 0.023 0.005 7 1 no 0.102 0 0
1 30 LEU QD 193 no 90.0 99.4 0.571 0.574 0.004 4 1 no 0.146 0 0
1 31 TYR QB 72 no 100.0 96.1 4.236 4.408 0.172 9 4 no 0.390 0 0
1 31 TYR QD 149 no 100.0 99.8 10.734 10.756 0.022 6 4 yes 1.629 19 20
1 31 TYR QE 237 no 100.0 97.5 14.191 14.557 0.367 2 2 no 0.000 0 0
1 32 LEU QB 8 no 100.0 84.8 0.763 0.901 0.137 17 8 no 0.613 0 1
1 32 LEU QD 23 yes 90.0 50.6 1.260 2.491 1.231 13 6 yes 1.405 2 27
1 33 ILE QG 61 no 100.0 99.9 2.677 2.680 0.003 9 0 no 0.168 0 0
1 34 SER QB 156 no 80.0 88.7 0.128 0.144 0.016 5 0 no 0.147 0 0
1 35 GLN QB 28 no 100.0 99.6 1.245 1.250 0.005 12 3 no 0.113 0 0
1 35 GLN QG 119 no 30.0 36.2 0.000 0.000 0.000 7 2 no 0.057 0 0
1 36 MET QB 48 no 100.0 90.9 0.057 0.062 0.006 10 2 no 0.254 0 0
1 36 MET QG 1 no 100.0 88.3 0.200 0.226 0.026 20 6 no 0.152 0 0
1 37 ASP QB 81 no 100.0 97.8 0.156 0.159 0.003 8 0 no 0.103 0 0
1 38 SER QB 187 no 75.0 100.0 0.093 0.093 0.000 4 0 no 0.021 0 0
1 39 ASP QB 110 no 100.0 95.4 2.728 2.861 0.132 7 1 no 0.424 0 0
1 40 GLN QB 43 no 70.0 35.7 0.030 0.085 0.055 11 7 no 0.242 0 0
1 40 GLN QG 173 no 90.0 83.6 0.178 0.213 0.035 5 2 no 0.389 0 0
1 41 PHE QB 22 no 100.0 83.7 0.052 0.062 0.010 13 6 no 0.176 0 0
1 41 PHE QD 15 no 100.0 99.9 56.164 56.197 0.033 15 7 no 0.303 0 0
1 41 PHE QE 236 no 95.0 69.6 0.303 0.436 0.132 2 2 no 0.424 0 0
1 42 ILE QG 10 no 100.0 98.3 1.298 1.322 0.023 16 6 no 0.217 0 0
1 43 PRO QB 7 no 100.0 90.9 0.000 0.000 0.000 17 6 no 0.007 0 0
1 43 PRO QD 32 no 100.0 98.9 0.099 0.100 0.001 12 8 no 0.400 0 0
1 43 PRO QG 78 no 100.0 100.0 0.053 0.053 0.000 9 7 no 0.000 0 0
1 44 ILE QG 13 no 100.0 97.4 1.212 1.244 0.032 15 1 no 0.406 0 0
1 45 TRP QB 25 no 100.0 99.4 0.161 0.162 0.001 12 0 no 0.064 0 0
1 47 VAL QG 60 no 100.0 99.5 3.248 3.262 0.015 9 0 no 0.185 0 0
1 49 ASN QB 45 no 100.0 99.9 0.808 0.808 0.001 10 0 no 0.059 0 0
1 50 MET QB 131 no 85.0 94.0 0.007 0.008 0.000 6 0 no 0.126 0 0
1 51 GLU QB 85 no 100.0 100.0 1.635 1.636 0.001 8 1 no 0.049 0 0
1 51 GLU QG 248 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 GLU QB 80 no 100.0 95.9 1.461 1.524 0.062 8 0 no 0.445 0 0
1 52 GLU QG 202 no 50.0 76.1 0.091 0.120 0.029 3 0 yes 1.543 1 1
1 53 ILE QG 36 no 65.0 76.2 0.342 0.449 0.107 11 2 no 0.344 0 0
1 54 LYS QB 79 no 100.0 99.8 1.284 1.287 0.002 8 0 no 0.081 0 0
1 54 LYS QD 230 no 100.0 99.4 2.799 2.816 0.017 2 1 no 0.177 0 0
1 54 LYS QG 213 no 100.0 94.5 0.534 0.564 0.031 3 1 no 0.784 0 1
1 55 LYS QB 186 no 35.0 68.3 0.027 0.040 0.013 4 0 no 0.238 0 0
1 55 LYS QD 229 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.038 0 0
1 55 LYS QE 247 no 100.0 100.0 0.511 0.511 0.000 1 1 no 0.000 0 0
1 56 LEU QB 5 no 100.0 97.1 1.115 1.148 0.033 17 4 no 0.245 0 0
1 56 LEU QD 95 no 100.0 100.0 3.420 3.420 0.001 8 4 no 0.071 0 0
1 59 ASP QB 21 no 100.0 89.1 0.065 0.073 0.008 13 6 no 0.274 0 0
1 60 PRO QB 141 no 90.0 21.4 0.050 0.234 0.184 6 2 no 0.326 0 0
1 60 PRO QD 100 no 90.0 57.2 0.049 0.085 0.037 8 7 no 0.326 0 0
1 60 PRO QG 125 no 20.0 99.3 0.011 0.011 0.000 7 4 no 0.031 0 0
1 61 ASP QB 130 no 60.0 97.1 0.006 0.007 0.000 6 0 no 0.045 0 0
1 62 LEU QB 56 no 65.0 47.9 0.027 0.056 0.029 10 5 no 0.274 0 0
1 62 LEU QD 31 no 100.0 99.7 6.833 6.851 0.018 12 6 no 0.231 0 0
1 63 ILE QG 106 yes 90.0 50.8 0.151 0.297 0.146 7 0 no 0.883 0 4
1 64 LEU QB 185 no 85.0 53.0 0.022 0.042 0.020 4 0 no 0.637 0 1
1 64 LEU QD 49 no 85.0 31.3 0.450 1.436 0.986 10 3 yes 1.483 7 19
1 65 GLU QB 192 no 100.0 99.9 3.129 3.132 0.003 4 1 no 0.113 0 0
1 65 GLU QG 164 no 100.0 100.0 0.493 0.493 0.000 5 1 no 0.020 0 0
1 66 VAL QG 65 no 100.0 100.0 8.399 8.399 0.000 9 1 no 0.000 0 0
1 67 LEU QB 68 no 25.0 27.8 0.007 0.024 0.018 9 2 no 0.140 0 0
1 67 LEU QD 172 no 25.0 79.9 0.059 0.074 0.015 5 2 no 0.140 0 0
1 68 ARG QB 71 no 100.0 90.0 0.039 0.044 0.004 9 4 no 0.273 0 0
1 68 ARG QD 98 no 95.0 99.9 0.316 0.317 0.000 8 6 no 0.074 0 0
1 68 ARG QG 196 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 69 SER QB 184 no 35.0 50.4 0.003 0.007 0.003 4 0 no 0.126 0 0
1 70 SER QB 118 no 55.0 63.4 0.009 0.014 0.005 7 2 no 0.144 0 0
1 71 PRO QB 148 no 100.0 99.9 1.053 1.054 0.001 6 4 no 0.041 0 0
1 71 PRO QD 76 no 100.0 98.9 0.097 0.098 0.001 9 5 no 0.041 0 0
1 71 PRO QG 126 no 100.0 100.0 0.024 0.024 0.000 7 5 no 0.197 0 0
1 72 MET QB 94 no 95.0 91.6 0.171 0.187 0.016 8 4 no 0.320 0 0
1 72 MET QG 30 yes 95.0 91.6 0.176 0.193 0.016 12 6 no 0.320 0 0
1 73 VAL QG 4 no 100.0 100.0 7.609 7.609 0.001 18 8 no 0.093 0 0
1 74 GLN QB 52 no 20.0 97.5 0.124 0.127 0.003 10 4 no 0.215 0 0
1 74 GLN QG 147 no 95.0 91.1 0.000 0.000 0.000 6 3 no 0.073 0 0
1 75 VAL QG 163 no 90.0 42.0 0.629 1.497 0.869 5 1 yes 1.499 8 15
1 76 ASP QB 134 no 95.0 98.8 0.257 0.260 0.003 6 1 no 0.111 0 0
1 77 GLU QB 133 no 100.0 91.4 0.145 0.158 0.014 6 1 no 0.135 0 0
1 77 GLU QG 212 no 20.0 79.8 0.020 0.026 0.005 3 1 no 0.321 0 0
1 78 LYS QB 183 no 60.0 53.7 0.040 0.074 0.034 4 0 no 0.310 0 0
1 78 LYS QD 235 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 LYS QG 171 no 30.0 34.7 0.012 0.033 0.022 5 2 no 0.224 0 0
1 79 GLY QA 140 no 100.0 50.2 0.005 0.009 0.005 6 2 no 0.425 0 0
1 80 GLU QB 182 no 95.0 10.3 0.000 0.002 0.002 4 0 no 0.118 0 0
1 80 GLU QG 129 no 100.0 98.9 0.317 0.321 0.003 6 0 no 0.109 0 0
1 81 LYS QD 211 no 100.0 93.0 0.641 0.689 0.048 3 1 no 0.241 0 0
1 81 LYS QE 99 no 100.0 63.7 0.020 0.031 0.011 8 7 no 0.303 0 0
1 81 LYS QG 201 no 90.0 79.2 0.212 0.268 0.056 3 0 no 0.334 0 0
1 82 VAL QG 64 no 100.0 100.0 1.175 1.175 0.000 9 1 no 0.000 0 0
1 83 ARG QB 11 no 100.0 96.5 0.821 0.851 0.030 16 11 no 0.206 0 0
1 83 ARG QD 96 no 100.0 94.3 0.044 0.047 0.003 8 5 no 0.113 0 0
1 83 ARG QG 242 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 PRO QB 42 no 100.0 94.2 4.785 5.080 0.295 11 7 no 0.300 0 0
1 84 PRO QD 3 no 100.0 96.9 2.865 2.956 0.091 19 12 no 0.300 0 0
1 84 PRO QG 59 no 100.0 84.1 0.002 0.002 0.000 10 9 no 0.000 0 0
1 85 SER QB 63 no 100.0 99.4 3.076 3.094 0.018 9 1 no 0.154 0 0
1 86 HIS QB 155 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 89 CYS QB 154 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 90 ILE QG 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 VAL QG 57 no 100.0 100.0 1.025 1.025 0.000 10 6 no 0.000 0 0
1 92 ILE QG 117 no 100.0 66.9 0.072 0.107 0.036 7 2 yes 1.458 1 1
1 93 LEU QB 51 no 60.0 8.0 0.006 0.071 0.065 10 4 no 0.322 0 0
1 93 LEU QD 2 yes 100.0 99.8 11.780 11.802 0.022 20 9 no 0.173 0 0
1 94 ARG QB 241 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 ARG QD 109 no 75.0 99.7 0.376 0.377 0.001 7 1 no 0.090 0 0
1 94 ARG QG 153 no 100.0 99.8 0.070 0.070 0.000 5 0 no 0.037 0 0
1 95 GLU QB 240 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 GLU QG 127 no 50.0 99.1 0.159 0.161 0.001 6 0 no 0.166 0 0
1 96 ILE QG 87 no 100.0 91.9 0.253 0.275 0.022 8 2 no 0.173 0 0
1 101 PRO QB 44 no 100.0 99.4 1.915 1.926 0.011 10 0 no 0.144 0 0
1 101 PRO QD 170 no 100.0 100.0 0.259 0.259 0.000 5 2 no 0.000 0 0
1 101 PRO QG 200 no 100.0 99.8 0.996 0.998 0.002 3 0 no 0.187 0 0
1 102 ILE QG 35 no 100.0 99.7 0.118 0.118 0.000 11 2 no 0.066 0 0
1 103 GLU QB 152 no 80.0 99.6 0.129 0.130 0.001 5 0 no 0.055 0 0
1 103 GLU QG 239 no 10.0 99.4 0.011 0.011 0.000 1 0 no 0.031 0 0
1 104 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 104 GLU QG 108 no 85.0 67.9 0.039 0.057 0.018 7 1 no 0.304 0 0
1 105 VAL QG 6 no 100.0 100.0 6.314 6.315 0.001 17 5 no 0.052 0 0
1 106 LYS QB 84 no 100.0 100.0 0.033 0.033 0.000 8 1 no 0.000 0 0
1 106 LYS QE 210 no 100.0 100.0 1.412 1.412 0.000 3 1 no 0.041 0 0
1 106 LYS QG 75 no 100.0 99.1 0.072 0.073 0.001 9 5 no 0.044 0 0
1 107 GLY QA 176 no 100.0 100.0 0.035 0.035 0.000 5 4 no 0.209 0 0
1 108 LEU QB 41 no 60.0 86.5 0.041 0.047 0.006 11 6 no 0.151 0 0
1 108 LEU QD 17 no 100.0 100.0 1.256 1.256 0.000 15 9 no 0.000 0 0
1 109 PHE QB 55 no 40.0 22.5 0.040 0.178 0.138 10 5 no 0.474 0 0
1 109 PHE QD 175 no 100.0 99.6 3.928 3.943 0.015 5 4 no 0.151 0 0
1 109 PHE QE 174 no 85.0 82.1 0.598 0.728 0.130 5 4 no 0.474 0 0
1 110 LYS QB 169 no 100.0 98.2 0.417 0.424 0.008 5 2 no 0.146 0 0
1 110 LYS QD 209 no 90.0 94.7 0.265 0.279 0.015 3 1 no 0.124 0 0
1 110 LYS QE 234 no 100.0 100.0 1.154 1.154 0.000 2 2 no 0.007 0 0
1 110 LYS QG 91 no 100.0 98.1 2.141 2.183 0.042 8 3 no 0.209 0 0
1 111 SER QB 83 no 95.0 99.6 1.186 1.190 0.004 8 1 no 0.105 0 0
1 113 ASN QB 146 no 100.0 99.9 0.362 0.363 0.000 6 3 no 0.037 0 0
1 114 CYS QB 208 no 95.0 99.9 2.419 2.421 0.002 3 1 no 0.135 0 0
1 116 LYS QB 191 no 75.0 79.1 0.024 0.030 0.006 4 1 no 0.122 0 0
1 116 LYS QD 207 no 95.0 98.3 0.172 0.175 0.003 3 1 no 0.209 0 0
1 116 LYS QG 168 no 95.0 95.4 0.115 0.121 0.006 5 2 no 0.209 0 0
1 117 VAL QG 9 no 100.0 100.0 11.337 11.337 0.000 16 4 no 0.000 0 0
1 118 ILE QG 33 no 100.0 95.6 0.008 0.008 0.000 11 1 no 0.215 0 0
1 119 SER QB 224 no 15.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 CYS QB 54 no 100.0 90.7 0.136 0.150 0.014 10 5 no 0.141 0 0
1 121 GLU QB 199 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 121 GLU QG 151 no 65.0 100.0 0.617 0.617 0.000 5 0 no 0.000 0 0
1 122 PHE QB 206 no 100.0 100.0 0.011 0.011 0.000 3 1 no 0.000 0 0
1 122 PHE QD 190 no 100.0 100.0 12.489 12.491 0.001 4 1 no 0.056 0 0
1 122 PHE QE 116 no 100.0 100.0 27.030 27.034 0.004 7 2 no 0.088 0 0
1 125 ASN QB 223 no 90.0 99.6 0.137 0.137 0.001 2 0 no 0.094 0 0
1 126 SER QB 105 no 40.0 7.4 0.001 0.019 0.018 7 0 no 0.156 0 0
1 127 ASN QB 20 no 100.0 100.0 0.007 0.007 0.000 13 4 no 0.121 0 0
1 128 TRP QB 29 no 100.0 92.1 1.076 1.168 0.092 12 4 no 0.322 0 0
1 129 TYR QB 104 no 100.0 100.0 0.218 0.218 0.000 7 0 no 0.000 0 0
1 129 TYR QD 34 no 100.0 100.0 42.329 42.329 0.000 11 2 no 0.000 0 0
1 129 TYR QE 145 no 100.0 100.0 15.168 15.168 0.000 6 3 no 0.000 0 0
1 130 ILE QG 67 no 80.0 32.2 0.002 0.005 0.004 9 2 no 0.161 0 0
1 132 PHE QB 26 no 100.0 100.0 3.677 3.677 0.000 12 2 no 0.022 0 0
1 132 PHE QD 181 no 100.0 94.1 1.936 2.057 0.121 4 0 no 0.603 0 8
1 133 GLN QB 82 no 100.0 99.8 0.328 0.329 0.001 8 1 no 0.103 0 0
1 133 GLN QG 139 no 65.0 98.3 0.144 0.146 0.003 6 2 no 0.098 0 0
1 135 ASP QB 222 no 50.0 100.0 0.023 0.023 0.000 2 0 no 0.000 0 0
1 137 ASP QB 47 no 30.0 86.6 0.002 0.002 0.000 10 2 no 0.039 0 0
1 139 GLN QB 103 no 100.0 99.9 4.549 4.553 0.004 7 0 no 0.096 0 0
1 139 GLN QG 102 no 95.0 70.3 0.005 0.007 0.002 7 0 no 0.067 0 0
1 140 GLN QB 150 no 95.0 99.5 0.034 0.034 0.000 5 0 no 0.047 0 0
1 140 GLN QG 62 no 100.0 100.0 1.915 1.916 0.000 9 1 no 0.033 0 0
1 142 PHE QB 18 no 100.0 100.0 0.783 0.783 0.000 14 5 no 0.000 0 0
1 142 PHE QD 144 no 100.0 100.0 8.451 8.453 0.001 6 3 no 0.100 0 0
1 142 PHE QE 217 no 100.0 100.0 10.344 10.345 0.001 3 2 no 0.092 0 0
1 143 LYS QB 66 no 100.0 100.0 0.530 0.530 0.000 9 2 no 0.047 0 0
1 143 LYS QD 124 no 100.0 99.5 1.707 1.716 0.009 7 4 no 0.144 0 0
1 143 LYS QG 189 no 85.0 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
1 144 TYR QB 50 no 95.0 74.9 0.003 0.004 0.001 10 4 no 0.095 0 0
1 144 TYR QD 123 no 100.0 100.0 24.985 24.985 0.000 7 4 no 0.031 0 0
1 144 TYR QE 246 no 100.0 100.0 10.394 10.394 0.000 1 1 no 0.037 0 0
1 145 LEU QB 40 no 5.0 100.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 145 LEU QD 16 no 100.0 100.0 5.669 5.669 0.000 15 8 no 0.000 0 0
1 146 ARG QB 221 no 100.0 100.0 0.252 0.252 0.000 2 0 no 0.000 0 0
1 146 ARG QD 180 no 35.0 99.3 0.011 0.011 0.000 4 0 no 0.027 0 0
1 146 ARG QG 188 no 90.0 100.0 0.241 0.241 0.000 4 1 no 0.000 0 0
1 147 GLU QB 115 no 100.0 99.9 1.619 1.621 0.002 7 2 no 0.074 0 0
1 147 GLU QG 46 no 100.0 100.0 3.407 3.407 0.001 10 2 no 0.045 0 0
1 148 GLU QB 138 no 100.0 100.0 0.083 0.083 0.000 6 2 no 0.000 0 0
1 148 GLU QG 107 no 100.0 97.8 0.003 0.003 0.000 7 1 no 0.031 0 0
1 149 VAL QG 38 no 100.0 99.9 0.575 0.576 0.001 11 3 no 0.063 0 0
1 150 LYS QB 93 no 85.0 99.7 0.345 0.346 0.001 8 4 no 0.083 0 0
1 150 LYS QD 218 no 55.0 13.0 0.000 0.000 0.000 3 3 no 0.063 0 0
1 150 LYS QE 58 no 100.0 99.9 6.199 6.203 0.004 10 7 no 0.158 0 0
1 150 LYS QG 137 no 15.0 14.6 0.000 0.001 0.001 6 2 no 0.084 0 0
1 152 PHE QB 24 no 100.0 99.8 0.308 0.308 0.001 13 7 no 0.088 0 0
1 152 PHE QD 162 no 100.0 95.2 0.418 0.439 0.021 5 1 no 0.281 0 0
1 153 GLN QG 179 no 10.0 94.3 0.004 0.004 0.000 4 0 no 0.058 0 0
1 154 GLY QA 220 no 100.0 100.0 0.056 0.056 0.000 2 0 no 0.291 0 0
1 155 LYS QB 167 no 100.0 98.4 1.251 1.272 0.021 5 2 no 0.247 0 0
1 155 LYS QD 205 no 100.0 99.7 0.829 0.832 0.002 3 1 no 0.184 0 0
1 155 LYS QE 245 no 60.0 100.0 0.017 0.017 0.000 1 1 no 0.004 0 0
1 155 LYS QG 195 no 100.0 99.9 0.538 0.539 0.001 4 2 no 0.050 0 0
1 156 PRO QB 178 no 100.0 100.0 0.862 0.862 0.000 4 0 no 0.048 0 0
1 156 PRO QD 136 no 100.0 96.8 0.460 0.475 0.015 6 2 no 0.247 0 0
1 156 PRO QG 198 no 100.0 0.0 0.000 0.007 0.007 3 0 no 0.079 0 0
1 157 ILE QG 27 no 100.0 100.0 1.480 1.481 0.001 12 3 no 0.088 0 0
1 158 MET QB 135 no 100.0 99.9 2.046 2.048 0.002 6 2 no 0.077 0 0
1 158 MET QG 161 no 50.0 97.9 0.034 0.035 0.001 5 1 no 0.061 0 0
1 160 ARG QB 216 no 35.0 98.5 0.107 0.108 0.002 3 2 no 0.110 0 0
1 160 ARG QD 166 no 90.0 90.1 0.286 0.318 0.031 5 2 no 0.461 0 0
1 161 ILE QG 39 no 100.0 99.9 2.056 2.058 0.001 11 4 no 0.114 0 0
1 162 LYS QB 132 no 100.0 94.9 0.047 0.049 0.003 6 1 no 0.110 0 0
1 162 LYS QD 204 no 60.0 95.0 0.008 0.009 0.000 3 1 no 0.092 0 0
1 162 LYS QE 160 no 85.0 85.5 0.677 0.791 0.114 5 1 no 0.430 0 0
1 164 ILE QG 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 PHE QB 244 no 55.0 89.8 0.006 0.007 0.001 1 1 no 0.082 0 0
1 168 PHE QD 228 no 65.0 99.5 0.159 0.160 0.001 2 1 no 0.082 0 0
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