NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
440616 | 2k8v | 15964 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8v save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 229 _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 40 _Stereo_assign_list.Total_e_low_states 0.527 _Stereo_assign_list.Total_e_high_states 124.692 _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 8 MET QB 112 no 92.5 100.0 0.561 0.561 0.000 11 8 no 0.004 0 0 1 8 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 9 SER QB 188 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 ASP QB 187 no 10.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0 1 12 HIS QB 172 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 13 ASN QB 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LEU QB 44 no 20.0 100.0 0.100 0.100 0.000 18 14 no 0.018 0 0 1 15 LEU QD 51 no 12.5 100.0 0.211 0.211 0.000 17 14 no 0.040 0 0 1 16 GLY QA 131 no 20.0 32.8 0.015 0.047 0.032 9 2 no 0.256 0 0 1 17 LYS QB 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LYS QE 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 17 LYS QG 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 GLY QA 193 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.034 0 0 1 19 PHE QB 163 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 20 GLY QA 79 no 100.0 99.4 1.099 1.106 0.007 13 0 no 0.133 0 0 1 21 ASP QB 171 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 22 HIS QB 170 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 23 ILE QG 37 no 2.5 100.0 0.002 0.002 0.000 18 1 no 0.000 0 0 1 24 HIS QB 162 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 25 TRP QB 130 no 100.0 99.8 0.003 0.003 0.000 9 2 no 0.112 0 0 1 26 ARG QB 64 no 100.0 99.1 1.454 1.468 0.014 15 13 no 0.351 0 0 1 26 ARG QD 63 no 0.0 0.0 0.000 0.006 0.006 15 13 no 0.175 0 0 1 26 ARG QG 55 no 47.5 98.9 0.845 0.855 0.009 16 14 no 0.252 0 0 1 28 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0 1 28 LEU QD 85 no 92.5 100.0 3.416 3.416 0.000 13 6 no 0.008 0 0 1 29 GLU QB 186 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 GLU QG 214 no 15.0 99.9 0.011 0.011 0.000 2 0 no 0.025 0 0 1 30 ASP QB 132 no 57.5 100.0 0.241 0.241 0.000 9 3 no 0.031 0 0 1 31 GLY QA 73 no 100.0 100.0 0.000 0.000 0.000 14 9 no 0.014 0 0 1 32 LYS QB 127 no 2.5 100.0 0.002 0.002 0.000 10 8 no 0.000 0 0 1 32 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.000 0 0 1 32 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 16 16 no 0.000 0 0 1 32 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 15 15 no 0.000 0 0 1 33 LYS QB 126 no 12.5 100.0 0.020 0.020 0.000 10 7 no 0.001 0 0 1 33 LYS QD 125 no 100.0 100.0 1.116 1.116 0.000 10 7 no 0.027 0 0 1 33 LYS QE 201 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 33 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.004 0 0 1 34 GLU QB 124 no 25.0 100.0 0.016 0.016 0.000 10 7 no 0.000 0 0 1 34 GLU QG 84 no 100.0 99.9 0.474 0.475 0.000 13 6 no 0.049 0 0 1 38 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0 1 39 GLY QA 35 no 65.0 44.3 0.000 0.000 0.000 19 16 no 0.026 0 0 1 40 LEU QB 118 no 100.0 99.7 0.116 0.117 0.000 10 4 no 0.085 0 0 1 40 LEU QD 7 no 95.0 99.7 0.747 0.749 0.002 28 9 no 0.096 0 0 1 41 PRO QB 157 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.050 0 0 1 41 PRO QD 167 no 25.0 100.0 0.112 0.112 0.000 6 3 no 0.028 0 0 1 41 PRO QG 205 no 100.0 99.8 0.317 0.318 0.001 3 1 no 0.065 0 0 1 42 LEU QB 103 no 7.5 80.0 0.009 0.012 0.002 11 4 no 0.135 0 0 1 42 LEU QD 25 no 72.5 99.2 0.141 0.142 0.001 20 6 no 0.086 0 0 1 43 MET QB 149 no 100.0 99.3 1.311 1.319 0.009 7 0 no 0.158 0 0 1 43 MET QG 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 VAL QG 24 no 95.0 99.2 0.809 0.816 0.007 20 4 no 0.224 0 0 1 45 ILE QG 29 no 15.0 98.7 0.013 0.013 0.000 19 0 no 0.074 0 0 1 46 ILE QG 156 no 100.0 99.0 1.806 1.824 0.019 7 3 no 0.214 0 0 1 47 HIS QB 185 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 LYS QB 152 no 35.0 99.6 0.038 0.038 0.000 7 2 no 0.058 0 0 1 48 LYS QD 227 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 48 LYS QE 226 no 37.5 99.9 0.452 0.452 0.000 1 0 no 0.136 0 0 1 48 LYS QG 225 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 49 SER QB 203 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 50 TRP QB 140 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 52 GLY QA 105 no 100.0 100.0 0.010 0.010 0.000 11 6 no 0.151 0 0 1 54 CYS QB 174 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.009 0 0 1 55 LYS QB 95 no 35.0 100.0 0.032 0.032 0.000 12 8 no 0.005 0 0 1 55 LYS QD 200 no 50.0 100.0 0.112 0.112 0.000 4 4 no 0.005 0 0 1 55 LYS QE 179 no 30.0 99.9 0.030 0.030 0.000 5 4 no 0.038 0 0 1 55 LYS QG 77 no 62.5 99.8 0.149 0.149 0.000 14 10 no 0.058 0 0 1 57 LEU QB 98 no 100.0 100.0 0.000 0.000 0.000 12 12 no 0.012 0 0 1 57 LEU QD 56 no 70.0 100.0 0.961 0.961 0.000 16 15 no 0.055 0 0 1 58 LYS QB 229 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 58 LYS QD 123 no 97.5 100.0 2.403 2.403 0.001 10 7 no 0.058 0 0 1 58 LYS QE 221 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 59 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0 1 59 PRO QD 22 no 100.0 99.9 2.621 2.623 0.002 21 15 no 0.096 0 0 1 59 PRO QG 68 no 100.0 0.0 0.000 0.002 0.002 14 7 no 0.108 0 0 1 60 LYS QD 228 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 60 LYS QE 177 no 52.5 99.9 1.007 1.008 0.001 5 2 no 0.076 0 0 1 60 LYS QG 89 no 37.5 98.3 1.192 1.213 0.021 13 9 no 0.141 0 0 1 61 PHE QB 82 no 100.0 99.0 1.199 1.211 0.012 13 4 no 0.141 0 0 1 63 GLU QB 111 no 100.0 0.0 0.000 0.010 0.010 11 8 no 0.106 0 0 1 63 GLU QG 178 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0 1 64 SER QB 80 no 100.0 99.2 1.799 1.814 0.015 13 2 no 0.133 0 0 1 66 GLU QB 94 no 100.0 0.0 0.000 0.004 0.004 12 6 no 0.134 0 0 1 66 GLU QG 146 no 100.0 99.8 1.516 1.520 0.004 8 5 no 0.076 0 0 1 67 ILE QG 39 no 100.0 0.0 0.000 0.002 0.002 18 6 no 0.138 0 0 1 68 SER QB 47 no 52.5 98.9 0.003 0.003 0.000 17 7 no 0.021 0 0 1 69 GLU QB 189 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 69 GLU QG 204 no 100.0 100.0 1.113 1.113 0.000 3 1 no 0.059 0 0 1 70 LEU QB 45 no 67.5 92.5 0.022 0.023 0.002 17 5 no 0.138 0 0 1 70 LEU QD 10 no 100.0 99.9 17.870 17.884 0.014 27 14 no 0.185 0 0 1 71 SER QB 122 no 100.0 95.7 0.400 0.419 0.018 10 7 no 0.188 0 0 1 72 HIS QB 114 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 73 ASN QB 66 no 70.0 1.3 0.000 0.017 0.017 14 4 no 0.241 0 0 1 73 ASN QD 145 no 95.0 43.2 0.004 0.010 0.005 8 4 no 0.134 0 0 1 74 PHE QB 161 no 62.5 81.8 0.074 0.091 0.017 6 0 no 0.282 0 0 1 75 VAL QG 8 no 95.0 99.8 13.671 13.700 0.029 28 10 no 0.351 0 0 1 76 MET QB 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 VAL QG 20 no 100.0 99.7 6.919 6.941 0.022 21 3 no 0.231 0 0 1 78 ASN QB 160 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0 1 78 ASN QD 195 no 100.0 98.3 1.669 1.698 0.028 4 3 no 0.214 0 0 1 79 LEU QB 209 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0 1 79 LEU QD 12 no 40.0 99.9 0.487 0.487 0.000 26 15 no 0.061 0 0 1 80 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0 1 80 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 17 9 no 0.021 0 0 1 81 ASP QB 192 no 42.5 100.0 0.463 0.463 0.000 4 2 no 0.006 0 0 1 82 GLU QB 199 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 82 GLU QG 220 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 83 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.050 0 0 1 83 GLU QG 109 no 2.5 50.0 0.000 0.000 0.000 11 7 no 0.006 0 0 1 84 GLU QB 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 PRO QB 13 no 2.5 4.2 0.000 0.000 0.000 26 22 no 0.008 0 0 1 85 PRO QD 27 no 30.0 100.0 0.287 0.287 0.000 20 16 no 0.026 0 0 1 85 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 19 15 no 0.000 0 0 1 86 LYS QB 88 no 97.5 100.0 0.161 0.161 0.000 13 9 no 0.001 0 0 1 86 LYS QD 208 no 32.5 100.0 0.079 0.079 0.000 3 2 no 0.023 0 0 1 86 LYS QE 194 no 7.5 100.0 0.015 0.015 0.000 4 3 no 0.004 0 0 1 86 LYS QG 76 no 97.5 100.0 0.164 0.164 0.000 14 10 no 0.001 0 0 1 87 ASP QB 72 no 97.5 0.0 0.000 0.000 0.000 14 8 no 0.008 0 0 1 88 GLU QB 166 no 55.0 99.8 0.141 0.142 0.000 6 2 no 0.060 0 0 1 88 GLU QG 191 no 100.0 99.4 0.135 0.136 0.001 4 2 no 0.060 0 0 1 89 ASP QB 102 no 90.0 100.0 0.947 0.947 0.000 11 4 no 0.016 0 0 1 90 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0 1 91 SER QB 81 no 82.5 100.0 0.776 0.776 0.000 13 4 no 0.043 0 0 1 92 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.060 0 0 1 92 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 12 9 no 0.000 0 0 1 92 PRO QG 135 no 100.0 100.0 0.000 0.000 0.000 9 7 no 0.048 0 0 1 93 ASP QB 173 no 70.0 100.0 0.687 0.687 0.000 5 1 no 0.054 0 0 1 94 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.003 0 0 1 95 GLY QA 176 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.043 0 0 1 96 TYR QB 129 no 35.0 99.9 0.354 0.354 0.000 9 1 no 0.088 0 0 1 97 ILE QG 59 no 100.0 2.3 0.000 0.014 0.014 15 3 no 0.251 0 0 1 98 PRO QB 202 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.127 0 0 1 99 ARG QB 165 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 99 ARG QD 190 no 60.0 99.5 0.278 0.279 0.001 4 2 no 0.129 0 0 1 99 ARG QG 224 no 75.0 29.4 0.002 0.006 0.005 1 0 no 0.186 0 0 1 100 ILE QG 58 no 2.5 88.3 0.002 0.002 0.000 15 0 no 0.062 0 0 1 101 LEU QB 32 no 42.5 99.8 0.069 0.069 0.000 19 9 no 0.039 0 0 1 101 LEU QD 2 no 92.5 98.5 0.893 0.906 0.013 39 20 no 0.197 0 0 1 102 PHE QB 184 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 103 LEU QB 143 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0 1 103 LEU QD 5 no 95.0 99.7 1.534 1.540 0.005 32 10 no 0.122 0 0 1 104 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.029 0 0 1 105 PRO QB 11 no 95.0 100.0 0.957 0.957 0.000 27 17 no 0.027 0 0 1 105 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 16 14 no 0.000 0 0 1 105 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 19 17 no 0.026 0 0 1 106 SER QB 169 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 107 GLY QA 142 no 7.5 96.0 0.012 0.012 0.001 8 3 no 0.105 0 0 1 108 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0 1 108 LYS QD 62 no 100.0 100.0 0.181 0.181 0.000 15 12 no 0.010 0 0 1 108 LYS QE 198 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 108 LYS QG 16 no 100.0 100.0 1.173 1.173 0.000 25 18 no 0.065 0 0 1 109 VAL QG 3 no 100.0 99.8 10.073 10.094 0.021 36 17 no 0.228 0 0 1 110 HIS QB 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 111 PRO QB 155 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0 1 111 PRO QD 87 no 100.0 100.0 0.002 0.002 0.000 13 9 no 0.078 0 0 1 111 PRO QG 108 no 100.0 99.9 0.715 0.716 0.001 11 7 no 0.031 0 0 1 112 GLU QB 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 GLU QG 223 no 25.0 100.0 0.010 0.010 0.000 1 0 no 0.009 0 0 1 113 ILE QG 30 no 52.5 100.0 0.324 0.324 0.000 19 2 no 0.034 0 0 1 114 ILE QG 93 no 27.5 99.3 0.194 0.195 0.001 12 6 no 0.074 0 0 1 115 ASN QB 92 no 97.5 99.7 0.670 0.672 0.002 12 4 no 0.111 0 0 1 115 ASN QD 41 no 100.0 100.0 1.215 1.215 0.000 18 8 no 0.051 0 0 1 116 GLU QB 46 no 97.5 97.3 0.242 0.249 0.007 17 6 no 0.311 0 0 1 116 GLU QG 53 no 22.5 86.6 0.047 0.054 0.007 16 8 no 0.311 0 0 1 117 ASN QB 101 no 52.5 85.7 0.001 0.001 0.000 11 4 no 0.066 0 0 1 117 ASN QD 117 no 97.5 100.0 0.296 0.296 0.000 10 4 no 0.029 0 0 1 118 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.053 0 0 1 119 ASN QB 100 no 60.0 98.7 0.018 0.018 0.000 11 4 no 0.081 0 0 1 119 ASN QD 151 no 62.5 100.0 0.285 0.285 0.000 7 2 no 0.033 0 0 1 120 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 120 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 25 14 no 0.000 0 0 1 120 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 15 10 no 0.000 0 0 1 121 SER QB 90 no 77.5 99.5 0.097 0.098 0.000 12 2 no 0.031 0 0 1 122 TYR QB 9 no 72.5 90.9 0.118 0.130 0.012 28 12 no 0.176 0 0 1 123 LYS QB 107 no 95.0 99.1 0.033 0.034 0.000 11 7 no 0.054 0 0 1 123 LYS QD 33 no 100.0 99.9 0.231 0.232 0.000 19 11 no 0.047 0 0 1 123 LYS QE 134 no 30.0 87.7 0.005 0.006 0.001 9 5 no 0.083 0 0 1 123 LYS QG 17 no 100.0 100.0 2.002 2.003 0.000 24 10 no 0.048 0 0 1 124 TYR QB 139 no 55.0 100.0 0.059 0.059 0.000 8 0 no 0.000 0 0 1 125 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.003 0 0 1 126 TYR QB 138 no 40.0 99.9 0.072 0.072 0.000 8 0 no 0.058 0 0 1 127 VAL QG 14 no 35.0 97.7 0.058 0.060 0.001 25 2 no 0.101 0 0 1 128 SER QB 150 no 35.0 100.0 0.064 0.064 0.000 7 2 no 0.006 0 0 1 130 GLU QB 42 no 17.5 99.8 0.002 0.002 0.000 18 10 no 0.010 0 0 1 130 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.010 0 0 1 131 GLN QB 119 no 100.0 93.5 0.494 0.529 0.034 10 5 no 0.252 0 0 1 131 GLN QG 154 no 2.5 88.2 0.000 0.000 0.000 7 3 no 0.037 0 0 1 132 VAL QG 6 no 100.0 100.0 5.372 5.374 0.002 29 0 no 0.109 0 0 1 133 VAL QG 31 no 100.0 99.6 4.368 4.386 0.018 19 6 no 0.174 0 0 1 134 GLN QB 83 no 100.0 99.8 0.204 0.204 0.000 13 5 no 0.082 0 0 1 134 GLN QE 219 no 100.0 100.0 0.265 0.265 0.000 2 2 no 0.008 0 0 1 134 GLN QG 91 no 100.0 98.9 0.484 0.490 0.005 12 3 no 0.115 0 0 1 135 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 136 MET QB 207 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 136 MET QG 175 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 137 LYS QB 69 no 90.0 99.6 1.113 1.117 0.004 14 8 no 0.114 0 0 1 137 LYS QD 113 no 7.5 99.9 0.057 0.057 0.000 11 10 no 0.031 0 0 1 137 LYS QE 28 no 0.0 0.0 0.000 0.001 0.001 20 20 no 0.114 0 0 1 137 LYS QG 23 no 92.5 99.8 0.110 0.110 0.000 21 17 no 0.081 0 0 1 138 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 21 6 no 0.037 0 0 1 138 GLU QG 48 no 17.5 90.8 0.001 0.001 0.000 17 8 no 0.027 0 0 1 140 GLN QB 52 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.083 0 0 1 140 GLN QE 222 no 5.0 99.8 0.018 0.018 0.000 1 0 no 0.033 0 0 1 140 GLN QG 99 no 92.5 99.9 0.692 0.693 0.001 11 4 no 0.085 0 0 1 141 GLU QB 141 no 100.0 99.8 0.268 0.269 0.001 8 3 no 0.064 0 0 1 141 GLU QG 104 no 100.0 99.4 2.776 2.792 0.016 11 5 no 0.174 0 0 1 142 ARG QB 50 no 100.0 100.0 0.152 0.152 0.000 17 12 no 0.010 0 0 1 142 ARG QD 4 no 97.5 100.0 2.768 2.769 0.000 33 26 no 0.053 0 0 1 142 ARG QG 43 no 100.0 99.9 0.155 0.155 0.000 18 14 no 0.044 0 0 1 143 LEU QB 26 no 42.5 99.9 0.097 0.097 0.000 20 10 no 0.032 0 0 1 143 LEU QD 1 no 100.0 100.0 4.647 4.648 0.001 41 20 no 0.044 0 0 1 145 GLY QA 153 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.017 0 0 1 146 ASP QB 133 no 75.0 100.0 1.825 1.825 0.000 9 5 no 0.017 0 0 1 148 PHE QB 38 no 100.0 68.4 0.000 0.000 0.000 18 6 no 0.040 0 0 1 149 ARG QB 19 no 100.0 99.3 0.395 0.397 0.003 22 12 no 0.075 0 0 1 149 ARG QD 86 no 85.0 99.5 0.078 0.078 0.000 13 9 no 0.058 0 0 1 149 ARG QG 18 no 12.5 99.5 0.444 0.446 0.002 23 17 no 0.168 0 0 1 150 LYS QB 159 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0 1 150 LYS QD 197 no 40.0 99.9 0.006 0.006 0.000 4 4 no 0.011 0 0 1 150 LYS QE 181 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0 1 150 LYS QG 137 no 52.5 99.9 0.009 0.009 0.000 9 9 no 0.011 0 0 1 151 LYS QB 158 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0 1 151 LYS QD 196 no 47.5 99.9 0.008 0.008 0.000 4 4 no 0.011 0 0 1 151 LYS QE 180 no 2.5 100.0 0.000 0.000 0.000 5 5 no 0.000 0 0 1 151 LYS QG 136 no 52.5 99.9 0.009 0.009 0.000 9 9 no 0.011 0 0 1 152 HIS QB 182 no 90.0 99.8 0.212 0.212 0.000 4 0 no 0.097 0 0 1 153 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 153 LEU QD 168 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 156 GLU QB 164 no 52.5 100.0 0.137 0.137 0.000 6 2 no 0.004 0 0 1 156 GLU QG 206 no 47.5 100.0 0.123 0.123 0.000 3 2 no 0.004 0 0 stop_ save_
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