Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434680 | 2jxc RC | 15554 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jxc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 224
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 11.6
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 17.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 44.171
_Stereo_assign_list.Total_e_high_states 258.648
_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 6 PRO QB 158 no 100.0 100.0 0.712 0.712 0.000 9 3 no 0.000 0 0
1 6 PRO QD 171 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 6 PRO QG 206 no 100.0 97.7 5.210 5.330 0.120 4 3 no 0.382 0 0
1 7 TRP QB 33 no 100.0 61.1 0.232 0.380 0.148 25 9 no 0.382 0 0
1 9 VAL QG 1 no 100.0 95.3 16.930 17.764 0.834 72 25 no 0.943 0 1
1 10 LYS QB 107 no 100.0 97.1 0.956 0.985 0.029 15 6 no 0.215 0 0
1 10 LYS QD 190 no 80.0 79.4 1.489 1.875 0.385 5 2 yes 1.588 1 3
1 10 LYS QE 204 no 40.0 85.2 0.505 0.593 0.088 4 1 no 0.789 0 1
1 10 LYS QG 216 no 100.0 100.0 0.000 0.000 0.000 3 3 no 0.013 0 0
1 11 PRO QB 170 no 100.0 100.0 0.041 0.041 0.000 7 2 no 0.000 0 0
1 11 PRO QD 168 yes 100.0 89.3 0.515 0.576 0.062 8 7 no 0.315 0 0
1 11 PRO QG 203 no 90.0 85.2 0.656 0.771 0.114 4 1 no 0.907 0 1
1 12 GLU QB 201 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 12 GLU QG 200 no 70.0 66.4 0.872 1.313 0.441 5 4 no 0.023 0 0
1 13 ASP QB 85 no 100.0 98.3 1.026 1.043 0.017 17 3 no 0.188 0 0
1 14 LYS QB 30 no 70.0 41.6 0.013 0.032 0.018 26 15 no 0.123 0 0
1 14 LYS QD 24 yes 90.0 55.9 0.846 1.512 0.666 28 14 yes 1.775 2 3
1 14 LYS QE 114 no 70.0 68.6 0.261 0.381 0.120 14 2 no 0.927 0 4
1 14 LYS QG 62 no 60.0 54.7 0.109 0.198 0.090 20 8 no 0.948 0 1
1 16 LYS QB 177 no 100.0 100.0 0.370 0.370 0.000 6 0 no 0.000 0 0
1 16 LYS QD 174 no 100.0 100.0 2.754 2.755 0.000 7 3 no 0.045 0 0
1 16 LYS QE 197 no 80.0 4.1 0.057 1.375 1.318 5 3 yes 1.537 6 7
1 16 LYS QG 54 no 100.0 100.0 1.321 1.321 0.000 21 2 no 0.000 0 0
1 17 TYR QB 36 yes 100.0 99.3 2.513 2.531 0.017 24 5 no 0.350 0 0
1 18 ASP QB 152 no 90.0 65.3 0.045 0.069 0.024 10 0 no 0.489 0 0
1 20 ILE QG 25 no 100.0 99.6 2.338 2.347 0.009 27 3 no 0.176 0 0
1 21 PHE QB 35 no 100.0 99.8 1.654 1.658 0.003 24 4 no 0.103 0 0
1 22 ASP QB 185 no 70.0 69.3 0.036 0.052 0.016 5 1 no 0.603 0 1
1 23 SER QB 140 no 90.0 85.2 0.191 0.224 0.033 11 2 no 0.444 0 0
1 24 LEU QB 89 yes 100.0 97.4 0.257 0.263 0.007 17 8 no 0.080 0 0
1 24 LEU QD 46 no 90.0 60.4 1.225 2.029 0.804 23 14 yes 1.176 6 7
1 25 SER QB 215 no 60.0 44.8 0.339 0.757 0.418 3 3 yes 0.539 0 6
1 26 PRO QB 13 no 100.0 100.0 0.119 0.119 0.000 33 17 no 0.016 0 0
1 26 PRO QD 34 no 100.0 99.9 1.103 1.104 0.001 25 15 no 0.106 0 0
1 26 PRO QG 39 no 100.0 98.1 1.621 1.653 0.031 24 13 no 0.195 0 0
1 27 VAL QG 118 no 100.0 100.0 8.110 8.110 0.000 14 6 no 0.017 0 0
1 28 ASN QB 42 no 100.0 98.7 0.831 0.842 0.011 23 8 no 0.120 0 0
1 28 ASN QD 176 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.017 0 0
1 29 GLY QA 61 no 100.0 99.9 3.938 3.941 0.003 20 8 no 0.103 0 0
1 30 PHE QB 75 no 100.0 100.0 0.222 0.222 0.000 18 5 no 0.000 0 0
1 31 LEU QB 19 no 100.0 98.5 4.900 4.973 0.073 29 8 no 0.323 0 0
1 31 LEU QD 2 no 100.0 99.8 10.006 10.025 0.019 66 34 no 0.129 0 0
1 32 SER QB 116 no 60.0 42.0 0.007 0.017 0.010 14 5 no 0.130 0 0
1 33 GLY QA 56 yes 100.0 100.0 0.801 0.801 0.000 21 15 no 0.038 0 0
1 34 ASP QB 175 no 90.0 89.5 0.329 0.368 0.039 7 4 no 0.038 0 0
1 35 LYS QB 49 no 60.0 96.4 0.017 0.017 0.001 22 9 no 0.058 0 0
1 35 LYS QD 96 no 50.0 89.7 0.195 0.217 0.022 16 7 no 0.781 0 4
1 35 LYS QE 224 no 70.0 13.6 0.074 0.542 0.468 1 0 yes 1.496 3 3
1 35 LYS QG 199 yes 90.0 95.3 0.214 0.225 0.011 5 4 no 0.305 0 0
1 36 VAL QG 5 no 100.0 99.4 11.838 11.914 0.076 48 20 no 0.310 0 0
1 37 LYS QB 161 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 37 LYS QD 78 no 50.0 16.2 0.476 2.942 2.466 18 10 no 0.987 0 3
1 37 LYS QE 83 no 100.0 5.3 0.014 0.270 0.255 18 12 yes 1.074 1 3
1 37 LYS QG 138 no 60.0 65.1 1.223 1.878 0.656 12 8 yes 1.354 3 4
1 38 PRO QB 45 no 100.0 94.3 5.945 6.304 0.358 23 13 yes 1.097 1 4
1 38 PRO QD 101 no 60.0 30.0 0.006 0.020 0.014 16 9 no 0.371 0 0
1 38 PRO QG 102 no 100.0 80.7 0.651 0.806 0.156 16 10 no 0.445 0 0
1 39 VAL QG 7 no 60.0 44.6 1.507 3.375 1.868 41 15 yes 1.859 10 24
1 40 LEU QB 20 no 100.0 99.2 0.597 0.602 0.005 29 10 no 0.129 0 0
1 40 LEU QD 43 no 60.0 40.0 1.665 4.168 2.503 23 9 yes 2.411 12 18
1 41 LEU QB 77 no 100.0 92.6 2.454 2.651 0.197 18 7 no 0.987 0 2
1 41 LEU QD 94 no 50.0 52.6 0.285 0.542 0.257 16 6 no 0.164 0 0
1 42 ASN QB 68 no 50.0 90.9 0.251 0.276 0.025 19 6 no 0.243 0 0
1 43 SER QB 9 no 80.0 45.2 1.070 2.368 1.298 38 17 yes 1.803 5 7
1 44 LYS QB 105 no 100.0 96.7 0.015 0.016 0.001 15 4 no 0.393 0 0
1 44 LYS QD 122 no 80.0 96.7 0.015 0.015 0.001 13 3 no 0.393 0 0
1 44 LYS QE 223 no 50.0 1.7 0.012 0.734 0.722 1 0 yes 1.759 3 3
1 44 LYS QG 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 53 no 100.0 78.2 0.562 0.718 0.156 22 12 no 0.647 0 4
1 45 LEU QD 14 no 100.0 99.5 0.607 0.611 0.003 33 19 no 0.091 0 0
1 46 PRO QB 108 no 60.0 63.1 0.271 0.429 0.158 15 8 no 0.647 0 4
1 46 PRO QD 64 no 90.0 74.5 0.071 0.095 0.024 20 13 no 0.603 0 1
1 46 PRO QG 213 no 40.0 100.0 0.011 0.011 0.000 3 2 no 0.000 0 0
1 47 VAL QG 40 yes 100.0 98.8 2.467 2.496 0.030 23 7 no 0.262 0 0
1 48 ASP QB 154 no 60.0 52.5 1.112 2.119 1.007 10 4 yes 0.962 0 11
1 49 ILE QG 66 no 100.0 65.9 0.948 1.437 0.490 19 4 yes 0.965 0 6
1 50 LEU QB 57 no 100.0 98.9 1.284 1.298 0.014 20 3 no 0.146 0 0
1 50 LEU QD 11 no 100.0 98.0 1.866 1.905 0.039 34 10 no 0.221 0 0
1 51 GLY QA 60 no 100.0 100.0 0.081 0.081 0.000 20 8 no 0.354 0 0
1 52 ARG QB 133 no 90.0 48.9 0.458 0.936 0.478 12 4 no 0.000 0 0
1 52 ARG QD 119 no 50.0 50.7 0.566 1.116 0.550 14 7 yes 1.851 2 3
1 52 ARG QG 160 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 53 VAL QG 136 no 100.0 87.4 0.564 0.644 0.081 12 7 no 0.354 0 0
1 54 TRP QB 84 no 100.0 78.4 0.380 0.485 0.105 17 2 no 0.332 0 0
1 55 GLU QB 73 no 70.0 49.8 0.617 1.240 0.623 18 3 yes 1.439 5 14
1 55 GLU QG 208 no 70.0 84.5 0.198 0.234 0.036 3 0 no 0.945 0 4
1 56 LEU QB 59 yes 90.0 86.9 0.961 1.106 0.145 20 7 no 0.024 0 0
1 56 LEU QD 28 no 80.0 83.0 0.965 1.163 0.198 26 13 no 0.943 0 2
1 57 SER QB 86 no 90.0 78.5 0.003 0.004 0.001 17 5 no 0.204 0 0
1 58 ASP QB 92 no 100.0 98.8 4.810 4.870 0.060 16 3 no 0.217 0 0
1 59 ILE QG 112 no 60.0 49.5 0.001 0.002 0.001 14 1 no 0.091 0 0
1 60 ASP QB 164 yes 90.0 92.4 0.206 0.223 0.017 8 0 no 0.410 0 0
1 61 HIS QB 151 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 ASP QB 182 no 100.0 100.0 0.027 0.027 0.000 5 0 no 0.000 0 0
1 63 GLY QA 72 no 100.0 99.9 0.458 0.459 0.000 18 0 no 0.061 0 0
1 64 MET QB 74 no 100.0 100.0 0.702 0.702 0.000 18 4 no 0.000 0 0
1 64 MET QG 173 no 100.0 99.4 2.008 2.019 0.011 7 3 no 0.155 0 0
1 65 LEU QB 15 no 100.0 99.5 0.641 0.644 0.003 32 11 no 0.083 0 0
1 65 LEU QD 4 no 80.0 85.0 7.788 9.166 1.378 53 17 yes 1.642 4 10
1 66 ASP QB 91 yes 90.0 99.3 0.366 0.368 0.003 16 0 no 0.112 0 0
1 67 ARG QB 115 no 100.0 99.2 2.471 2.492 0.021 14 4 no 0.189 0 0
1 67 ARG QD 135 no 30.0 81.2 0.037 0.045 0.009 12 6 no 0.268 0 0
1 67 ARG QG 117 no 100.0 100.0 0.069 0.069 0.000 14 6 no 0.509 0 1
1 68 ASP QB 131 yes 90.0 73.0 0.178 0.244 0.066 12 2 no 0.534 0 1
1 69 GLU QB 69 no 90.0 68.1 0.031 0.045 0.015 19 7 no 0.133 0 0
1 69 GLU QG 26 no 90.0 23.6 0.087 0.369 0.282 27 7 no 0.810 0 1
1 70 PHE QB 37 no 100.0 93.4 2.368 2.534 0.167 24 6 no 0.383 0 0
1 72 VAL QG 76 no 30.0 100.0 0.000 0.000 0.000 18 7 no 0.000 0 0
1 74 MET QB 22 no 90.0 71.8 1.102 1.535 0.433 28 9 yes 1.252 1 4
1 74 MET QG 27 no 90.0 56.7 2.211 3.898 1.686 26 8 no 0.701 0 1
1 75 PHE QB 48 no 100.0 95.6 0.034 0.036 0.002 22 5 no 0.075 0 0
1 76 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 76 LEU QD 95 no 100.0 97.3 4.695 4.824 0.129 16 7 no 0.049 0 0
1 77 VAL QG 6 no 100.0 99.8 7.715 7.728 0.013 44 15 no 0.180 0 0
1 78 TYR QB 63 no 100.0 46.2 1.044 2.262 1.218 20 9 yes 1.410 2 2
1 79 CYS QB 99 no 40.0 70.5 0.391 0.555 0.164 16 8 no 0.526 0 1
1 81 LEU QB 18 no 100.0 76.9 0.766 0.997 0.231 30 12 no 0.280 0 0
1 81 LEU QD 3 no 40.0 12.0 0.163 1.365 1.202 64 26 yes 1.195 5 12
1 82 GLU QB 120 no 70.0 92.8 1.429 1.540 0.111 14 8 no 0.012 0 0
1 82 GLU QG 98 yes 90.0 85.2 2.041 2.396 0.355 16 8 yes 1.141 1 1
1 83 LYS QB 163 no 10.0 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 83 LYS QD 209 no 50.0 71.6 0.041 0.058 0.016 3 1 no 0.713 0 1
1 83 LYS QG 202 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.030 0 0
1 84 GLU QB 121 no 70.0 83.1 0.284 0.342 0.058 14 9 no 0.526 0 1
1 84 GLU QG 104 no 70.0 95.0 0.064 0.068 0.003 16 12 no 0.177 0 0
1 85 PRO QB 143 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 85 PRO QD 82 no 20.0 89.0 0.025 0.029 0.003 18 12 no 0.177 0 0
1 85 PRO QG 214 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 86 VAL QG 93 no 80.0 70.5 1.869 2.650 0.781 16 5 yes 1.556 3 6
1 87 PRO QB 145 no 100.0 99.9 0.356 0.357 0.000 11 5 no 0.031 0 0
1 87 PRO QD 126 no 80.0 98.9 0.071 0.072 0.001 13 8 no 0.523 0 1
1 87 PRO QG 100 yes 90.0 99.9 0.143 0.143 0.000 16 9 no 0.029 0 0
1 88 MET QB 167 no 60.0 96.8 0.272 0.282 0.009 8 5 no 0.256 0 0
1 88 MET QG 142 no 100.0 99.9 0.001 0.001 0.000 11 4 no 0.071 0 0
1 89 SER QB 189 no 70.0 71.2 0.055 0.078 0.022 5 2 no 0.488 0 0
1 90 LEU QB 147 no 30.0 100.0 0.029 0.029 0.000 11 7 no 0.000 0 0
1 90 LEU QD 44 no 60.0 47.6 0.220 0.461 0.242 23 12 yes 1.187 1 4
1 91 PRO QB 88 yes 100.0 100.0 0.209 0.209 0.000 17 7 no 0.019 0 0
1 91 PRO QD 47 no 100.0 99.5 1.933 1.944 0.011 23 18 no 0.228 0 0
1 91 PRO QG 149 no 100.0 100.0 0.484 0.484 0.000 11 8 no 0.000 0 0
1 92 PRO QB 141 no 100.0 87.2 0.105 0.120 0.015 11 3 no 0.000 0 0
1 92 PRO QD 178 no 100.0 100.0 0.035 0.035 0.000 6 1 no 0.000 0 0
1 92 PRO QG 156 no 100.0 96.9 2.343 2.418 0.075 9 2 no 0.254 0 0
1 94 LEU QB 38 yes 100.0 88.7 1.956 2.204 0.248 24 9 no 0.253 0 0
1 94 LEU QD 8 no 90.0 94.6 1.355 1.431 0.077 39 15 no 0.553 0 1
1 95 VAL QG 29 no 90.0 55.7 2.369 4.253 1.884 26 14 yes 2.311 4 6
1 96 PRO QD 144 no 90.0 26.7 0.028 0.103 0.076 11 5 no 0.000 0 0
1 96 PRO QG 222 no 40.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 97 PRO QB 137 no 100.0 100.0 0.000 0.000 0.000 12 8 no 0.054 0 0
1 97 PRO QD 52 yes 100.0 98.4 2.695 2.739 0.043 22 11 no 0.248 0 0
1 97 PRO QG 128 no 60.0 82.1 0.160 0.195 0.035 13 9 yes 1.301 1 1
1 98 SER QB 184 yes 90.0 70.7 0.140 0.198 0.058 5 1 no 0.575 0 1
1 99 LYS QB 90 no 100.0 88.2 1.139 1.291 0.152 17 11 no 0.449 0 0
1 99 LYS QD 97 no 100.0 99.2 0.558 0.563 0.004 16 8 no 0.178 0 0
1 99 LYS QE 111 no 30.0 18.9 0.118 0.623 0.506 15 11 yes 1.595 2 4
1 99 LYS QG 81 no 90.0 83.9 0.393 0.468 0.075 18 12 no 0.493 0 0
1 100 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 100 ARG QD 80 yes 90.0 98.9 0.244 0.246 0.003 18 11 no 0.415 0 0
1 100 ARG QG 110 no 70.0 81.8 0.232 0.284 0.052 15 9 no 0.543 0 1
2 6 PRO QB 196 no 100.0 98.0 0.336 0.343 0.007 5 3 no 0.096 0 0
2 6 PRO QD 207 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 6 PRO QG 195 no 100.0 98.6 0.484 0.491 0.007 5 3 no 0.096 0 0
2 7 SER QB 221 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 VAL QG 181 no 20.0 76.1 0.530 0.697 0.167 5 0 no 0.912 0 2
2 10 GLU QB 172 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
2 10 GLU QG 165 no 30.0 25.4 0.129 0.510 0.380 8 3 no 0.999 0 5
2 12 SER QB 155 no 60.0 65.2 0.398 0.610 0.212 10 5 no 0.768 0 4
2 13 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
2 13 PRO QD 139 no 50.0 100.0 0.035 0.035 0.000 12 9 no 0.000 0 0
2 13 PRO QG 127 no 50.0 5.0 0.008 0.166 0.157 13 9 no 0.768 0 3
2 14 TRP QB 23 yes 100.0 95.8 0.914 0.954 0.040 28 10 no 0.251 0 0
2 15 ARG QB 157 no 30.0 61.0 0.228 0.374 0.146 9 3 no 0.431 0 0
2 15 ARG QD 162 no 90.0 62.9 0.011 0.018 0.007 9 7 no 0.251 0 0
2 15 ARG QG 134 yes 80.0 70.7 0.406 0.574 0.168 12 6 yes 1.097 1 2
2 18 ASN QB 12 no 100.0 92.9 0.911 0.981 0.069 33 16 no 0.431 0 0
2 18 ASN QD 50 no 90.0 85.8 0.699 0.815 0.116 22 10 no 0.658 0 2
2 19 PRO QB 21 no 100.0 93.4 3.063 3.279 0.217 29 19 yes 1.134 1 1
2 19 PRO QD 17 no 100.0 0.0 0.000 0.001 0.001 31 16 no 0.075 0 0
2 19 PRO QG 51 yes 100.0 99.8 0.669 0.670 0.001 22 11 no 0.000 0 0
2 20 PHE QB 41 no 100.0 99.7 0.072 0.072 0.000 23 8 no 0.038 0 0
2 21 LEU QB 32 no 100.0 99.7 1.910 1.916 0.006 25 9 no 0.111 0 0
2 21 LEU QD 10 no 100.0 90.7 1.186 1.308 0.121 36 15 no 0.814 0 2
2 22 ASN QB 183 no 80.0 39.9 0.072 0.182 0.109 5 1 no 0.814 0 2
2 22 ASN QD 188 no 80.0 92.6 1.654 1.787 0.133 5 2 no 0.383 0 0
2 23 GLU QB 124 no 70.0 29.5 0.485 1.646 1.161 13 6 yes 1.584 6 6
2 23 GLU QG 166 no 70.0 77.9 0.257 0.330 0.073 8 4 yes 1.382 2 2
2 25 LEU QB 132 no 40.0 82.5 0.056 0.067 0.012 12 4 no 0.330 0 0
2 25 LEU QD 58 yes 90.0 91.7 3.886 4.238 0.352 20 7 yes 1.255 1 3
2 26 GLN QB 194 no 40.0 13.0 0.019 0.146 0.127 5 3 no 0.623 0 3
2 26 GLN QE 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 GLN QG 212 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 27 ASP QB 106 yes 80.0 43.2 0.409 0.946 0.537 15 5 yes 1.261 1 5
2 28 VAL QG 79 no 80.0 68.2 3.537 5.187 1.650 18 11 yes 1.256 1 5
2 29 GLN QB 109 no 50.0 64.1 0.004 0.007 0.002 15 9 no 0.104 0 0
2 29 GLN QE 211 yes 100.0 99.8 0.883 0.885 0.002 3 2 no 0.000 0 0
2 29 GLN QG 148 no 50.0 37.4 0.513 1.372 0.859 11 8 no 0.742 0 1
2 30 PRO QB 103 no 40.0 1.7 0.004 0.236 0.232 16 12 no 0.250 0 0
2 30 PRO QD 65 no 80.0 11.9 0.050 0.420 0.370 20 14 yes 1.063 1 5
2 30 PRO QG 150 no 50.0 34.6 0.150 0.433 0.283 11 9 no 0.774 0 2
2 31 SER QB 70 no 60.0 86.3 0.633 0.734 0.100 19 10 no 0.699 0 1
2 32 PRO QB 205 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 32 PRO QD 180 no 10.0 100.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 32 PRO QG 210 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 33 ILE QG 130 no 100.0 100.0 0.168 0.168 0.000 12 0 no 0.021 0 0
2 34 ASN QB 71 no 60.0 32.1 0.673 2.098 1.425 19 12 yes 1.340 5 7
2 34 ASN QD 159 yes 90.0 96.5 3.021 3.131 0.110 9 4 no 0.946 0 1
2 35 PRO QB 87 no 100.0 0.0 0.000 0.008 0.008 17 7 no 0.190 0 0
2 35 PRO QD 55 no 10.0 1.5 0.000 0.017 0.017 21 12 no 0.207 0 0
2 35 PRO QG 16 no 100.0 94.8 2.526 2.665 0.140 31 12 no 0.701 0 1
2 36 PHE QB 31 no 100.0 99.8 0.639 0.640 0.001 25 6 no 0.084 0 0
2 37 SER QB 187 no 50.0 7.0 0.043 0.614 0.571 5 2 no 0.206 0 0
2 39 PHE QB 67 no 70.0 17.9 0.082 0.460 0.377 19 5 yes 1.197 2 3
2 40 PHE QB 129 no 100.0 99.7 0.083 0.084 0.000 12 0 no 0.442 0 0
2 41 GLU QB 123 no 20.0 72.5 0.371 0.511 0.140 13 4 yes 1.498 2 2
2 41 GLU QG 153 no 80.0 81.3 0.040 0.049 0.009 10 4 no 0.325 0 0
2 42 GLU QB 179 no 30.0 89.6 0.090 0.100 0.010 6 3 no 0.323 0 0
2 42 GLU QG 193 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 43 GLN QB 169 no 100.0 100.0 0.001 0.001 0.000 7 2 no 0.116 0 0
2 43 GLN QG 186 yes 90.0 89.0 0.383 0.431 0.048 5 2 no 0.682 0 1
2 44 GLU QB 220 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 44 GLU QG 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 ARG QB 192 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 45 ARG QD 198 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
2 45 ARG QG 191 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
stop_
save_