NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
370584 |
1buq   |
4230 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1buq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 228
_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 15
_Stereo_assign_list.Total_e_low_states 1.759
_Stereo_assign_list.Total_e_high_states 44.220
_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 ASN QB 188 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 PRO QB 187 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 PRO QD 228 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QG 198 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 GLU QB 227 no 33.3 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0
1 5 GLU QG 186 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 MET QB 185 no 100.0 100.0 0.058 0.058 0.000 4 0 no 0.251 0 0
1 7 MET QG 184 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.292 0 0
1 10 VAL QG 16 no 86.7 84.1 0.100 0.119 0.019 14 2 no 0.222 0 0
1 11 VAL QG 2 no 100.0 79.0 0.163 0.207 0.043 21 7 no 0.234 0 0
1 12 GLN QB 72 no 100.0 98.9 0.011 0.011 0.000 8 0 no 0.113 0 0
1 12 GLN QG 130 no 6.7 12.3 0.008 0.062 0.055 6 0 no 0.629 0 1
1 13 ARG QB 150 no 100.0 68.0 0.014 0.021 0.007 5 0 no 0.145 0 0
1 13 ARG QG 197 no 100.0 66.8 0.005 0.007 0.002 3 0 no 0.096 0 0
1 14 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.037 0 0
1 15 VAL QG 6 no 100.0 99.9 1.635 1.637 0.002 17 4 no 0.132 0 0
1 18 LEU QB 71 no 100.0 92.1 0.421 0.457 0.036 8 0 no 0.189 0 0
1 18 LEU QD 15 no 100.0 100.0 3.053 3.053 0.000 14 2 no 0.000 0 0
1 19 ASN QB 129 no 100.0 61.2 0.008 0.014 0.005 6 0 no 0.120 0 0
1 21 GLY QA 82 no 100.0 99.2 0.049 0.050 0.000 8 4 no 0.046 0 0
1 22 ASP QB 70 no 40.0 66.5 0.079 0.119 0.040 8 0 no 0.255 0 0
1 23 LEU QB 77 no 46.7 62.5 0.041 0.065 0.024 8 1 no 0.194 0 0
1 23 LEU QD 12 no 93.3 99.3 1.636 1.647 0.011 15 3 no 0.120 0 0
1 25 GLY QA 128 no 100.0 78.9 0.034 0.043 0.009 6 0 no 0.215 0 0
1 26 ILE QG 127 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.094 0 0
1 27 VAL QG 24 no 100.0 99.7 0.624 0.626 0.002 13 0 no 0.163 0 0
1 29 LEU QB 69 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.069 0 0
1 29 LEU QD 34 no 100.0 99.9 3.054 3.057 0.002 12 1 no 0.109 0 0
1 30 PHE QB 50 no 100.0 0.0 0.000 0.030 0.030 9 0 no 0.250 0 0
1 32 ASP QB 126 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.071 0 0
1 33 ASP QB 149 no 100.0 0.0 0.000 0.006 0.006 5 0 no 0.183 0 0
1 36 VAL QG 10 no 53.3 92.8 0.009 0.009 0.001 16 0 no 0.054 0 0
1 38 ASP QB 125 no 33.3 53.5 0.015 0.028 0.013 6 0 no 0.157 0 0
1 40 VAL QG 88 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.069 0 0
1 41 GLY QA 124 no 80.0 81.3 0.031 0.039 0.007 6 0 no 0.191 0 0
1 42 SER QB 123 no 60.0 97.2 0.243 0.250 0.007 6 0 no 0.185 0 0
1 44 PRO QB 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QD 122 no 100.0 0.0 0.000 0.037 0.037 6 0 no 0.300 0 0
1 44 PRO QG 196 no 13.3 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 SER QB 38 no 100.0 96.7 0.848 0.876 0.029 11 0 no 0.204 0 0
1 47 GLY QA 121 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.171 0 0
1 51 ILE QG 148 no 60.0 81.1 0.147 0.181 0.034 5 0 no 0.250 0 0
1 52 ARG QB 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 52 ARG QG 225 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 53 GLU QG 147 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.053 0 0
1 54 PHE QB 68 no 100.0 56.6 0.032 0.057 0.025 8 0 no 0.222 0 0
1 55 PHE QB 132 no 100.0 0.0 0.000 0.014 0.014 6 2 no 0.129 0 0
1 57 ASN QB 120 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.041 0 0
1 58 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 59 LEU QB 66 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.135 0 0
1 59 LEU QD 8 no 53.3 99.9 0.030 0.030 0.000 17 7 no 0.024 0 0
1 60 LYS QG 146 no 26.7 94.3 0.154 0.163 0.009 5 0 no 0.226 0 0
1 61 LEU QB 182 no 6.7 53.5 0.009 0.018 0.008 4 0 no 0.255 0 0
1 61 LEU QD 52 no 86.7 97.1 0.030 0.031 0.001 9 2 no 0.266 0 0
1 62 PRO QB 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 62 PRO QG 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 145 no 6.7 66.9 0.025 0.038 0.013 5 0 no 0.207 0 0
1 63 LEU QD 36 no 100.0 94.4 0.526 0.558 0.031 12 5 no 0.266 0 0
1 65 VAL QG 30 no 100.0 99.1 0.192 0.194 0.002 13 3 no 0.132 0 0
1 66 GLU QB 144 no 13.3 98.5 0.001 0.001 0.000 5 0 no 0.014 0 0
1 67 LEU QB 195 no 100.0 71.4 0.095 0.132 0.038 3 0 no 0.206 0 0
1 67 LEU QD 152 no 66.7 100.0 0.035 0.035 0.000 5 2 no 0.000 0 0
1 69 GLN QB 181 no 100.0 98.3 0.907 0.923 0.016 4 0 no 0.248 0 0
1 69 GLN QG 222 no 100.0 100.0 0.267 0.267 0.000 2 0 no 0.024 0 0
1 70 GLU QB 119 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.126 0 0
1 70 GLU QG 118 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.096 0 0
1 71 VAL QG 4 no 60.0 18.4 0.010 0.053 0.043 19 6 no 0.234 0 0
1 74 VAL QG 32 no 100.0 100.0 0.678 0.678 0.000 13 4 no 0.056 0 0
1 77 GLU QB 65 no 6.7 27.5 0.008 0.030 0.022 8 0 no 0.240 0 0
1 77 GLU QG 117 no 93.3 99.6 0.253 0.255 0.001 6 0 no 0.125 0 0
1 80 PHE QB 28 no 100.0 88.0 0.011 0.012 0.001 13 2 no 0.135 0 0
1 82 PHE QB 64 no 100.0 100.0 0.006 0.006 0.000 8 0 no 0.114 0 0
1 84 VAL QG 40 no 93.3 100.0 0.188 0.188 0.000 11 1 no 0.000 0 0
1 85 SER QB 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 86 PHE QB 42 no 100.0 7.3 0.000 0.003 0.003 11 2 no 0.092 0 0
1 88 PHE QB 143 no 100.0 0.0 0.000 0.016 0.016 5 0 no 0.201 0 0
1 89 GLN QB 180 no 100.0 98.5 0.141 0.144 0.002 4 0 no 0.085 0 0
1 89 GLN QG 116 no 93.3 96.6 0.400 0.415 0.014 6 0 no 0.158 0 0
1 90 GLY QA 179 no 86.7 99.8 0.047 0.048 0.000 4 0 no 0.035 0 0
1 91 ARG QG 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QB 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QD 178 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 94 VAL QG 49 no 100.0 97.6 0.322 0.330 0.008 9 0 no 0.098 0 0
1 95 VAL QG 23 no 73.3 71.0 0.057 0.080 0.023 13 0 no 0.227 0 0
1 97 PRO QB 177 no 100.0 99.2 0.292 0.295 0.002 4 0 no 0.099 0 0
1 97 PRO QD 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 99 ASP QB 22 no 46.7 1.9 0.001 0.077 0.075 13 0 no 0.278 0 0
1 100 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 101 PHE QB 85 no 86.7 73.1 0.078 0.107 0.029 7 0 no 0.175 0 0
1 102 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 102 ARG QG 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 103 PHE QB 114 no 100.0 100.0 0.715 0.715 0.000 6 0 no 0.021 0 0
1 104 ASN QB 176 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ASN QD 216 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 107 GLY QA 194 no 86.7 94.0 0.059 0.062 0.004 3 0 no 0.215 0 0
1 108 LYS QG 175 no 60.0 100.0 0.251 0.251 0.000 4 0 no 0.014 0 0
1 109 VAL QG 26 no 93.3 98.3 0.019 0.019 0.000 13 1 no 0.222 0 0
1 110 VAL QG 113 no 6.7 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 SER QB 112 no 100.0 99.7 0.025 0.025 0.000 6 0 no 0.035 0 0
1 112 MET QB 142 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 112 MET QG 21 no 100.0 100.0 2.679 2.679 0.001 13 0 no 0.044 0 0
1 115 LEU QD 76 no 60.0 11.6 0.001 0.012 0.010 8 1 no 0.251 0 0
1 116 PHE QB 111 no 100.0 100.0 0.013 0.013 0.000 6 0 no 0.165 0 0
1 117 GLY QA 80 no 80.0 73.5 0.005 0.007 0.002 8 2 no 0.102 0 0
1 118 GLU QB 174 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 118 GLU QG 173 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 119 LYS QB 110 no 100.0 100.0 0.051 0.051 0.000 6 0 no 0.209 0 0
1 119 LYS QG 215 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 120 ASN QB 45 no 20.0 78.6 0.018 0.023 0.005 10 0 no 0.103 0 0
1 121 ILE QG 172 no 100.0 99.2 0.362 0.365 0.003 4 0 no 0.102 0 0
1 122 HIS QB 214 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.201 0 0
1 124 GLY QA 171 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
2 2 ASN QB 170 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 PRO QB 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 PRO QD 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 PRO QG 193 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 5 GLU QB 212 no 53.3 100.0 0.021 0.021 0.000 2 0 no 0.000 0 0
2 5 GLU QG 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
2 7 MET QB 167 no 100.0 100.0 0.059 0.059 0.000 4 0 no 0.253 0 0
2 7 MET QG 166 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.306 0 0
2 10 VAL QG 14 no 100.0 84.3 0.097 0.115 0.018 14 2 no 0.230 0 0
2 11 VAL QG 1 no 100.0 77.2 0.147 0.190 0.043 21 7 no 0.228 0 0
2 12 GLN QB 62 no 100.0 98.6 0.011 0.011 0.000 8 0 no 0.115 0 0
2 12 GLN QG 109 no 100.0 77.4 0.023 0.030 0.007 6 0 no 0.164 0 0
2 13 ARG QB 141 no 100.0 67.9 0.014 0.020 0.006 5 0 no 0.125 0 0
2 13 ARG QG 192 no 100.0 60.1 0.004 0.007 0.003 3 0 no 0.072 0 0
2 14 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.012 0 0
2 15 VAL QG 5 no 100.0 100.0 1.729 1.729 0.000 17 4 no 0.043 0 0
2 18 LEU QB 61 no 100.0 92.0 0.421 0.457 0.036 8 0 no 0.188 0 0
2 18 LEU QD 13 no 100.0 100.0 3.059 3.059 0.000 14 2 no 0.000 0 0
2 19 ASN QB 108 no 100.0 61.0 0.008 0.013 0.005 6 0 no 0.110 0 0
2 21 GLY QA 81 no 100.0 99.4 0.057 0.058 0.000 8 4 no 0.043 0 0
2 22 ASP QB 60 no 73.3 27.7 0.015 0.054 0.039 8 0 no 0.206 0 0
2 23 LEU QB 74 no 33.3 65.1 0.041 0.063 0.022 8 1 no 0.186 0 0
2 23 LEU QD 11 no 100.0 98.9 1.459 1.475 0.016 15 3 no 0.125 0 0
2 25 GLY QA 107 no 100.0 77.7 0.032 0.042 0.009 6 0 no 0.203 0 0
2 26 ILE QG 106 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.085 0 0
2 27 VAL QG 20 no 100.0 99.5 0.511 0.513 0.002 13 0 no 0.119 0 0
2 29 LEU QB 59 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.051 0 0
2 29 LEU QD 33 no 100.0 99.9 3.345 3.347 0.002 12 1 no 0.139 0 0
2 30 PHE QB 48 no 100.0 0.0 0.000 0.028 0.028 9 0 no 0.232 0 0
2 32 ASP QB 105 no 93.3 0.0 0.000 0.007 0.007 6 0 no 0.071 0 0
2 33 ASP QB 140 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.077 0 0
2 36 VAL QG 9 no 46.7 94.3 0.007 0.008 0.000 16 0 no 0.049 0 0
2 38 ASP QB 104 no 20.0 32.2 0.010 0.031 0.021 6 0 no 0.167 0 0
2 40 VAL QG 87 no 20.0 100.0 0.006 0.006 0.000 7 1 no 0.000 0 0
2 41 GLY QA 103 no 100.0 94.9 0.039 0.041 0.002 6 0 no 0.101 0 0
2 42 SER QB 102 no 66.7 98.9 0.247 0.250 0.003 6 0 no 0.132 0 0
2 44 PRO QB 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 PRO QD 101 no 100.0 0.0 0.000 0.030 0.030 6 0 no 0.217 0 0
2 44 PRO QG 191 no 13.3 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
2 46 SER QB 37 no 93.3 95.3 0.702 0.736 0.034 11 0 no 0.254 0 0
2 47 GLY QA 100 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.166 0 0
2 51 ILE QG 139 no 46.7 80.5 0.128 0.159 0.031 5 0 no 0.255 0 0
2 52 ARG QB 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
2 52 ARG QG 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
2 53 GLU QG 138 no 100.0 0.0 0.000 0.002 0.002 5 0 no 0.059 0 0
2 54 PHE QB 58 no 100.0 57.7 0.033 0.058 0.024 8 0 no 0.236 0 0
2 55 PHE QB 131 no 100.0 0.0 0.000 0.017 0.017 6 2 no 0.124 0 0
2 57 ASN QB 99 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.042 0 0
2 58 SER QB 57 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.060 0 0
2 59 LEU QB 56 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.127 0 0
2 59 LEU QD 7 no 40.0 99.2 0.026 0.027 0.000 17 7 no 0.043 0 0
2 60 LYS QG 137 no 6.7 93.7 0.076 0.081 0.005 5 0 no 0.224 0 0
2 61 LEU QB 164 no 6.7 63.2 0.011 0.017 0.006 4 0 no 0.147 0 0
2 61 LEU QD 51 no 93.3 99.6 0.036 0.036 0.000 9 2 no 0.248 0 0
2 62 PRO QB 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 62 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 62 PRO QG 208 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 63 LEU QB 136 no 100.0 1.5 0.000 0.012 0.012 5 0 no 0.192 0 0
2 63 LEU QD 35 no 100.0 92.9 0.475 0.512 0.036 12 5 no 0.248 0 0
2 65 VAL QG 29 no 100.0 99.9 0.174 0.174 0.000 13 3 no 0.043 0 0
2 66 GLU QB 135 no 13.3 99.7 0.002 0.002 0.000 5 0 no 0.009 0 0
2 67 LEU QB 190 no 100.0 71.5 0.097 0.135 0.039 3 0 no 0.206 0 0
2 67 LEU QD 151 no 53.3 100.0 0.026 0.026 0.000 5 2 no 0.000 0 0
2 69 GLN QB 163 no 100.0 99.5 0.847 0.851 0.005 4 0 no 0.238 0 0
2 69 GLN QG 207 no 100.0 100.0 0.147 0.147 0.000 2 0 no 0.019 0 0
2 70 GLU QB 98 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
2 70 GLU QG 97 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.109 0 0
2 71 VAL QG 3 no 80.0 14.0 0.007 0.050 0.043 19 6 no 0.228 0 0
2 74 VAL QG 31 no 100.0 100.0 0.596 0.596 0.000 13 4 no 0.000 0 0
2 77 GLU QB 55 no 13.3 42.1 0.019 0.046 0.026 8 0 no 0.326 0 0
2 77 GLU QG 96 no 93.3 99.0 0.186 0.188 0.002 6 0 no 0.164 0 0
2 80 PHE QB 27 no 100.0 83.5 0.010 0.012 0.002 13 2 no 0.133 0 0
2 82 PHE QB 54 no 100.0 99.9 0.007 0.007 0.000 8 0 no 0.119 0 0
2 84 VAL QG 39 no 86.7 99.8 0.120 0.120 0.000 11 1 no 0.054 0 0
2 85 SER QB 206 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
2 86 PHE QB 41 no 100.0 23.5 0.000 0.001 0.001 11 2 no 0.058 0 0
2 88 PHE QB 134 no 100.0 0.0 0.000 0.014 0.014 5 0 no 0.190 0 0
2 89 GLN QB 162 no 100.0 99.2 0.237 0.239 0.002 4 0 no 0.099 0 0
2 89 GLN QG 95 no 80.0 96.4 0.353 0.366 0.013 6 0 no 0.159 0 0
2 90 GLY QA 161 no 80.0 98.1 0.035 0.036 0.001 4 0 no 0.078 0 0
2 91 ARG QG 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
2 92 LYS QB 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 92 LYS QD 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
2 94 VAL QG 47 no 100.0 99.7 0.778 0.780 0.002 9 0 no 0.090 0 0
2 95 VAL QG 19 no 60.0 46.0 0.025 0.055 0.030 13 0 no 0.241 0 0
2 97 PRO QB 159 no 100.0 98.3 0.305 0.310 0.005 4 0 no 0.162 0 0
2 97 PRO QD 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 98 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.077 0 0
2 99 ASP QB 18 no 33.3 4.3 0.003 0.077 0.074 13 0 no 0.278 0 0
2 100 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
2 101 PHE QB 83 no 86.7 73.5 0.080 0.108 0.029 7 0 no 0.172 0 0
2 102 ARG QB 44 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.046 0 0
2 102 ARG QG 202 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
2 103 PHE QB 93 no 100.0 100.0 0.835 0.835 0.000 6 0 no 0.013 0 0
2 104 ASN QB 158 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.168 0 0
2 104 ASN QD 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
2 107 GLY QA 189 no 86.7 92.4 0.052 0.056 0.004 3 0 no 0.182 0 0
2 108 LYS QG 157 no 46.7 100.0 0.101 0.101 0.000 4 0 no 0.006 0 0
2 109 VAL QG 25 no 93.3 99.7 0.018 0.018 0.000 13 1 no 0.230 0 0
2 110 VAL QG 92 no 6.7 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 111 SER QB 91 no 100.0 99.8 0.032 0.032 0.000 6 0 no 0.022 0 0
2 112 MET QB 133 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 112 MET QG 17 no 100.0 100.0 2.864 2.864 0.001 13 0 no 0.040 0 0
2 115 LEU QD 73 no 73.3 50.2 0.011 0.021 0.011 8 1 no 0.242 0 0
2 116 PHE QB 90 no 100.0 100.0 0.014 0.014 0.000 6 0 no 0.185 0 0
2 117 GLY QA 79 no 86.7 62.1 0.005 0.009 0.003 8 2 no 0.121 0 0
2 118 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
2 118 GLU QG 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
2 119 LYS QB 89 no 100.0 100.0 0.053 0.053 0.000 6 0 no 0.239 0 0
2 119 LYS QG 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
2 120 ASN QB 43 no 6.7 49.2 0.005 0.010 0.005 10 0 no 0.093 0 0
2 121 ILE QG 154 no 73.3 96.4 0.263 0.273 0.010 4 0 no 0.192 0 0
2 122 HIS QB 199 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.197 0 0
2 124 GLY QA 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
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