Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
511810 | 2ld7 RC | 17653 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ld7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 230
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 4.8
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 9.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.584
_Stereo_assign_list.Total_e_high_states 280.078
_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 230 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 ASN QD 229 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 ASP QB 177 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 11 ASP QB 175 no 100.0 100.0 0.002 0.002 0.000 6 4 no 0.193 0 0
1 12 SER QB 196 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 13 PRO QB 158 no 95.0 76.1 0.599 0.787 0.189 8 5 no 0.312 0 0
1 13 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 14 VAL QG 178 no 70.0 72.0 0.506 0.703 0.197 5 3 no 0.029 0 0
1 15 GLN QB 137 no 50.0 25.8 0.012 0.047 0.035 10 2 no 0.535 0 1
1 15 GLN QE 191 no 15.0 100.0 0.032 0.032 0.000 3 0 no 0.000 0 0
1 16 ASP QB 154 no 55.0 34.9 0.031 0.088 0.057 8 3 no 0.560 0 3
1 17 ILE QG 76 no 70.0 47.8 0.173 0.362 0.189 17 2 no 0.912 0 9
1 18 ASP QB 144 no 80.0 72.1 0.072 0.100 0.028 10 5 no 0.601 0 1
1 20 PRO QB 28 yes 80.0 92.0 0.518 0.563 0.045 27 11 no 0.593 0 2
1 20 PRO QD 34 no 100.0 99.6 0.146 0.146 0.001 25 7 no 0.050 0 0
1 20 PRO QG 201 no 90.0 100.0 0.693 0.693 0.000 2 0 no 0.030 0 0
1 21 GLU QB 122 no 70.0 23.8 0.011 0.048 0.036 12 4 no 0.648 0 1
1 21 GLU QG 228 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 VAL QG 3 no 90.0 84.3 3.823 4.537 0.714 63 28 yes 1.544 4 14
1 23 ASP QB 148 no 25.0 9.6 0.015 0.153 0.138 9 2 no 0.171 0 0
1 24 LEU QB 73 no 95.0 100.0 0.055 0.055 0.000 18 11 no 0.049 0 0
1 24 LEU QD 7 no 100.0 99.8 10.452 10.474 0.022 58 35 no 0.253 0 0
1 25 TYR QB 107 no 95.0 99.3 0.358 0.361 0.002 13 3 no 0.059 0 0
1 26 GLN QB 103 no 60.0 15.2 0.232 1.528 1.296 14 9 no 0.720 0 2
1 26 GLN QE 52 no 45.0 14.3 0.046 0.323 0.277 20 12 no 0.699 0 9
1 26 GLN QG 200 no 80.0 37.3 0.071 0.191 0.120 3 3 no 0.405 0 0
1 27 LEU QB 33 no 85.0 99.9 0.039 0.039 0.000 26 15 no 0.023 0 0
1 27 LEU QD 10 no 100.0 97.2 4.882 5.021 0.139 55 30 no 0.783 0 5
1 28 GLN QB 93 no 100.0 99.3 0.216 0.218 0.001 15 4 no 0.121 0 0
1 28 GLN QE 195 no 10.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 28 GLN QG 227 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 VAL QG 26 no 90.0 55.1 2.265 4.109 1.844 33 15 yes 1.178 4 13
1 30 ASN QB 176 no 5.0 24.2 0.000 0.002 0.001 5 1 no 0.137 0 0
1 32 LEU QB 30 no 95.0 92.2 0.359 0.389 0.030 27 18 no 0.535 0 1
1 32 LEU QD 25 no 100.0 99.5 8.956 9.001 0.045 36 21 no 0.655 0 2
1 33 ARG QB 226 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 ARG QG 85 no 40.0 24.1 0.089 0.369 0.280 16 8 no 0.175 0 0
1 34 ARG QB 53 yes 100.0 53.7 0.669 1.246 0.577 20 13 no 0.304 0 0
1 34 ARG QD 100 no 80.0 70.0 0.023 0.033 0.010 15 11 no 0.514 0 1
1 34 ARG QG 32 no 85.0 99.7 0.171 0.171 0.000 26 14 no 0.079 0 0
1 35 TYR QB 204 no 20.0 19.9 0.032 0.162 0.130 2 1 no 0.000 0 0
1 36 LYS QB 174 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 LYS QD 31 no 65.0 57.3 0.137 0.239 0.102 26 14 no 0.757 0 4
1 36 LYS QE 225 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 36 LYS QG 88 no 100.0 97.0 0.234 0.241 0.007 16 10 no 0.322 0 0
1 37 ARG QB 203 no 100.0 36.8 0.001 0.002 0.001 2 1 no 0.184 0 0
1 37 ARG QD 166 no 60.0 33.6 0.013 0.038 0.025 7 4 no 0.415 0 0
1 37 ARG QG 157 no 55.0 64.6 0.016 0.025 0.009 8 5 no 0.216 0 0
1 38 HIS QB 101 no 35.0 99.1 0.012 0.012 0.000 14 8 no 0.045 0 0
1 39 PHE QB 94 no 95.0 93.2 0.329 0.353 0.024 15 6 no 0.691 0 1
1 40 LYS QB 153 no 100.0 100.0 0.010 0.010 0.000 8 2 no 0.440 0 0
1 40 LYS QD 131 no 95.0 66.0 0.049 0.074 0.025 11 3 no 0.858 0 2
1 40 LYS QE 194 no 85.0 96.4 0.008 0.008 0.000 3 2 no 0.318 0 0
1 41 LEU QB 143 no 100.0 99.7 0.551 0.552 0.002 10 5 no 0.135 0 0
1 41 LEU QD 23 no 95.0 99.0 12.757 12.892 0.135 40 25 no 0.886 0 4
1 42 PRO QB 142 no 45.0 100.0 0.010 0.010 0.000 10 5 no 0.000 0 0
1 42 PRO QD 74 no 55.0 94.0 0.283 0.300 0.018 18 12 no 0.299 0 0
1 42 PRO QG 165 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 44 ARG QB 105 no 35.0 4.2 0.002 0.041 0.040 14 10 no 0.449 0 0
1 44 ARG QD 199 no 100.0 100.0 0.001 0.001 0.000 3 3 no 0.157 0 0
1 44 ARG QG 224 no 30.0 91.5 0.013 0.014 0.001 1 1 no 0.135 0 0
1 45 PRO QB 151 no 100.0 99.8 0.092 0.092 0.000 9 7 no 0.044 0 0
1 45 PRO QD 106 no 100.0 92.3 0.445 0.482 0.037 14 11 no 0.449 0 0
1 46 GLY QA 186 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 LEU QB 39 no 100.0 99.8 1.300 1.302 0.002 22 15 no 0.081 0 0
1 47 LEU QD 22 no 100.0 99.9 14.062 14.072 0.010 40 23 no 0.157 0 0
1 48 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 48 ASN QD 173 no 40.0 98.2 0.079 0.080 0.001 6 4 no 0.096 0 0
1 49 LYS QB 217 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 LYS QD 189 no 100.0 48.2 0.219 0.454 0.235 4 4 no 0.000 0 0
1 49 LYS QE 51 no 55.0 3.8 0.056 1.492 1.435 20 12 no 0.833 0 5
1 49 LYS QG 62 no 35.0 54.1 0.051 0.094 0.043 19 11 no 0.535 0 1
1 51 GLN QB 71 yes 100.0 75.8 0.433 0.571 0.138 18 9 no 0.049 0 0
1 51 GLN QE 159 no 40.0 90.4 0.001 0.002 0.000 8 7 no 0.037 0 0
1 51 GLN QG 29 no 100.0 99.2 0.155 0.156 0.001 27 16 no 0.063 0 0
1 52 LEU QB 37 no 100.0 61.8 0.381 0.616 0.235 22 14 no 0.000 0 0
1 52 LEU QD 19 no 100.0 98.7 6.762 6.853 0.091 43 29 no 0.884 0 2
1 53 VAL QG 11 no 40.0 23.2 0.349 1.503 1.154 51 28 yes 2.284 8 21
1 54 GLU QB 211 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 54 GLU QG 116 no 25.0 31.2 0.013 0.043 0.029 13 8 no 0.539 0 2
1 55 ILE QG 64 no 100.0 100.0 0.318 0.318 0.000 18 1 no 0.014 0 0
1 56 VAL QG 15 no 100.0 99.7 2.588 2.595 0.007 47 27 no 0.204 0 0
1 57 GLY QA 83 no 100.0 100.0 0.014 0.014 0.000 16 7 no 0.000 0 0
1 58 CYS QB 147 no 100.0 100.0 0.290 0.290 0.000 9 2 no 0.000 0 0
1 59 HIS QB 58 no 100.0 97.7 0.000 0.000 0.000 19 9 no 0.084 0 0
1 60 PHE QB 61 no 100.0 99.9 1.234 1.235 0.001 19 11 no 0.084 0 0
1 62 SER QB 170 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ILE QG 75 no 100.0 100.0 0.114 0.114 0.000 17 2 no 0.000 0 0
1 64 PRO QB 155 no 55.0 100.0 0.001 0.001 0.000 8 4 no 0.000 0 0
1 64 PRO QD 130 no 25.0 100.0 0.002 0.002 0.000 11 3 no 0.000 0 0
1 65 VAL QG 1 no 90.0 74.1 5.680 7.669 1.989 65 28 yes 1.283 4 12
1 66 ASN QB 125 no 45.0 100.0 0.041 0.041 0.000 12 6 no 0.000 0 0
1 66 ASN QD 188 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 GLU QB 216 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 GLU QG 97 yes 95.0 96.9 0.348 0.360 0.011 15 8 no 0.468 0 0
1 68 LYS QG 140 no 10.0 26.2 0.003 0.013 0.010 10 4 no 0.322 0 0
1 69 ASP QB 124 no 30.0 50.8 0.142 0.280 0.138 12 5 no 0.193 0 0
1 71 LEU QB 108 no 100.0 100.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 71 LEU QD 4 no 100.0 94.9 13.071 13.779 0.708 62 35 no 0.468 0 0
1 73 CYS QB 92 no 35.0 14.2 0.096 0.674 0.578 15 4 yes 1.503 3 5
1 74 PHE QB 70 no 50.0 1.1 0.001 0.065 0.064 18 6 no 0.071 0 0
1 75 ILE QG 40 no 100.0 100.0 0.092 0.092 0.000 21 3 no 0.000 0 0
1 76 TYR QB 192 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 77 SER QB 139 no 20.0 8.8 0.006 0.070 0.064 10 3 no 0.674 0 4
1 78 VAL QG 14 no 80.0 64.6 0.326 0.504 0.178 47 15 no 0.677 0 4
1 79 ARG QD 215 no 15.0 46.4 0.003 0.006 0.003 1 0 no 0.242 0 0
1 79 ARG QG 82 no 65.0 99.4 0.304 0.306 0.002 16 4 no 0.061 0 0
1 80 ASN QB 96 no 90.0 87.5 0.239 0.273 0.034 15 8 no 0.758 0 1
1 80 ASN QD 133 no 100.0 99.8 0.434 0.434 0.001 11 4 no 0.108 0 0
1 81 ASP QB 164 no 50.0 45.4 0.083 0.182 0.099 7 4 no 0.293 0 0
1 82 LYS QB 38 no 45.0 55.5 0.128 0.231 0.103 22 15 yes 1.187 1 6
1 82 LYS QD 210 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 LYS QE 209 no 15.0 82.9 0.006 0.007 0.001 2 2 no 0.119 0 0
1 82 LYS QG 156 no 10.0 39.9 0.010 0.024 0.015 8 5 no 0.427 0 0
1 83 ASN QB 59 no 45.0 5.9 0.020 0.335 0.315 19 10 yes 1.279 2 7
1 83 ASN QD 187 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 84 LYS QB 104 no 30.0 47.0 0.009 0.019 0.010 14 10 no 0.173 0 0
1 84 LYS QE 208 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 86 ASP QB 171 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 LEU QD 163 no 75.0 69.0 0.036 0.052 0.016 7 1 no 0.471 0 0
1 88 LYS QB 150 no 25.0 37.9 0.002 0.006 0.004 9 7 no 0.223 0 0
1 88 LYS QG 198 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 90 ASP QB 223 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 93 VAL QG 190 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 94 HIS QB 214 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 LYS QB 185 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 5 LYS QG 207 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 6 HIS QB 182 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 VAL QG 169 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 9 GLY QA 168 no 90.0 92.3 0.071 0.077 0.006 6 0 no 0.816 0 3
2 11 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
2 11 GLU QG 66 no 30.0 92.3 0.115 0.125 0.010 18 4 no 0.402 0 0
2 12 SER QB 202 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 13 LEU QB 43 no 100.0 99.8 0.187 0.188 0.000 21 9 no 0.080 0 0
2 13 LEU QD 49 no 75.0 60.2 1.172 1.947 0.774 20 10 yes 1.797 2 12
2 14 PHE QB 138 no 100.0 100.0 0.111 0.111 0.000 10 3 no 0.000 0 0
2 15 PHE QB 67 no 100.0 100.0 0.189 0.189 0.000 18 5 no 0.000 0 0
2 16 ASP QB 136 no 75.0 56.9 0.161 0.284 0.122 10 2 no 0.002 0 0
2 17 LYS QB 35 no 5.0 100.0 0.012 0.012 0.000 23 18 no 0.019 0 0
2 17 LYS QD 117 no 75.0 86.4 0.739 0.855 0.116 13 9 yes 1.413 1 1
2 17 LYS QE 213 no 45.0 55.7 0.210 0.376 0.166 1 0 yes 1.176 3 8
2 17 LYS QG 63 yes 95.0 48.5 0.277 0.572 0.295 19 13 no 0.000 0 0
2 18 VAL QG 9 no 100.0 98.1 8.772 8.943 0.171 55 27 no 0.826 0 2
2 19 ARG QB 48 no 100.0 99.1 0.594 0.600 0.005 20 8 no 0.234 0 0
2 19 ARG QD 212 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 19 ARG QG 149 yes 100.0 97.1 0.676 0.696 0.020 9 5 no 0.184 0 0
2 20 LYS QB 95 no 100.0 99.6 0.491 0.492 0.002 15 7 no 0.193 0 0
2 20 LYS QG 89 no 85.0 94.8 0.037 0.039 0.002 16 11 no 0.193 0 0
2 22 LEU QB 46 no 100.0 55.3 0.691 1.250 0.559 21 14 yes 1.038 1 1
2 22 LEU QD 12 no 80.0 76.8 10.139 13.210 3.071 49 19 yes 2.527 17 30
2 23 ARG QG 152 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
2 24 SER QB 47 no 20.0 29.9 0.036 0.119 0.084 20 4 yes 1.162 1 3
2 26 GLU QB 135 no 55.0 61.1 0.046 0.075 0.029 10 1 no 0.335 0 0
2 28 TYR QB 56 no 100.0 95.0 0.923 0.971 0.048 19 6 no 0.094 0 0
2 29 GLU QB 86 no 80.0 12.0 0.006 0.047 0.041 16 9 no 0.227 0 0
2 29 GLU QG 72 no 90.0 12.2 0.003 0.024 0.021 18 10 no 0.199 0 0
2 30 ASN QB 36 no 85.0 4.8 0.009 0.192 0.183 22 12 no 0.433 0 0
2 30 ASN QD 84 no 70.0 58.3 0.878 1.505 0.627 16 8 no 0.951 0 1
2 31 PHE QB 69 no 100.0 84.3 0.738 0.876 0.137 18 6 no 0.000 0 0
2 32 LEU QB 44 no 85.0 24.0 0.002 0.009 0.007 21 12 no 0.325 0 0
2 32 LEU QD 6 yes 95.0 86.1 2.304 2.675 0.371 58 23 no 0.585 0 1
2 33 ARG QB 132 no 100.0 100.0 0.042 0.042 0.000 11 4 no 0.232 0 0
2 33 ARG QH1 184 yes 100.0 96.5 1.824 1.891 0.067 4 1 no 0.226 0 0
2 34 CYS QB 80 no 100.0 99.9 0.058 0.058 0.000 17 10 no 0.000 0 0
2 35 LEU QB 45 yes 90.0 97.8 1.415 1.447 0.032 21 14 no 0.198 0 0
2 35 LEU QD 2 no 100.0 94.3 20.250 21.466 1.217 65 32 yes 1.549 3 3
2 36 VAL QG 24 no 100.0 97.1 7.391 7.614 0.224 38 16 no 0.198 0 0
2 37 ILE QG 65 no 100.0 100.0 0.804 0.804 0.000 18 2 no 0.000 0 0
2 38 PHE QB 120 no 100.0 100.0 0.096 0.096 0.000 12 3 no 0.019 0 0
2 39 ASN QB 161 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 40 GLN QB 60 no 95.0 94.3 0.655 0.695 0.040 19 11 no 0.688 0 2
2 40 GLN QE 167 no 50.0 99.8 0.170 0.170 0.000 7 6 no 0.059 0 0
2 40 GLN QG 81 no 100.0 98.9 0.297 0.300 0.003 17 12 no 0.217 0 0
2 41 GLU QG 181 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 42 VAL QG 5 no 100.0 99.7 14.186 14.226 0.040 61 20 no 0.514 0 1
2 43 ILE QG 68 no 100.0 88.8 0.033 0.037 0.004 18 6 no 0.110 0 0
2 44 SER QB 160 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 45 ARG QB 111 no 65.0 23.3 0.058 0.247 0.189 13 5 no 0.000 0 0
2 45 ARG QG 55 no 100.0 92.3 1.609 1.743 0.133 20 15 no 0.278 0 0
2 47 GLU QB 99 no 65.0 63.4 0.007 0.011 0.004 15 10 no 0.348 0 0
2 47 GLU QG 87 no 45.0 6.6 0.004 0.054 0.050 16 10 no 0.444 0 0
2 48 LEU QB 54 no 95.0 96.1 0.111 0.115 0.005 20 14 no 0.278 0 0
2 48 LEU QD 21 no 80.0 84.7 4.048 4.782 0.733 41 20 yes 1.529 5 12
2 49 VAL QG 20 no 70.0 74.5 3.255 4.366 1.112 41 17 yes 1.277 3 28
2 50 GLN QB 146 no 10.0 67.4 0.009 0.014 0.005 10 7 no 0.232 0 0
2 50 GLN QE 183 no 15.0 87.0 0.047 0.054 0.007 4 1 no 0.232 0 0
2 50 GLN QG 197 no 45.0 71.6 0.065 0.091 0.026 3 3 no 0.720 0 1
2 51 LEU QB 27 no 35.0 55.2 0.447 0.809 0.362 28 20 yes 2.296 5 5
2 51 LEU QD 8 no 90.0 86.3 21.105 24.442 3.337 56 32 yes 2.797 17 30
2 52 VAL QG 16 no 90.0 90.9 9.743 10.716 0.973 46 19 yes 1.670 8 16
2 53 SER QB 162 no 90.0 100.0 2.998 2.998 0.000 7 1 no 0.085 0 0
2 54 PRO QB 50 no 100.0 97.3 1.661 1.707 0.047 20 12 no 0.593 0 2
2 54 PRO QD 41 no 100.0 99.7 0.542 0.543 0.001 21 7 no 0.136 0 0
2 54 PRO QG 206 no 10.0 48.8 0.031 0.063 0.032 2 2 no 0.000 0 0
2 55 PHE QB 79 no 90.0 94.2 0.062 0.066 0.004 17 9 no 0.275 0 0
2 56 LEU QB 123 no 100.0 99.6 0.028 0.028 0.000 12 5 no 0.045 0 0
2 56 LEU QD 13 no 100.0 96.2 10.039 10.440 0.401 49 30 yes 1.124 1 9
2 57 GLY QA 113 no 100.0 100.0 0.001 0.001 0.000 13 6 no 0.000 0 0
2 58 LYS QB 57 no 80.0 46.3 0.129 0.278 0.149 19 9 no 0.752 0 8
2 58 LYS QD 205 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 58 LYS QE 222 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 58 LYS QG 77 no 25.0 27.3 0.008 0.028 0.020 17 7 no 0.612 0 1
2 59 PHE QB 121 no 100.0 100.0 0.253 0.253 0.000 12 4 no 0.000 0 0
2 60 PRO QB 127 no 100.0 0.0 0.000 0.000 0.000 12 9 no 0.000 0 0
2 60 PRO QD 114 yes 100.0 100.0 0.877 0.877 0.000 13 7 no 0.010 0 0
2 60 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
2 61 GLU QB 221 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 61 GLU QG 141 no 75.0 5.0 0.007 0.147 0.139 10 5 no 0.830 0 1
2 62 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 14 9 no 0.000 0 0
2 62 LEU QD 17 no 100.0 98.2 8.952 9.116 0.164 45 28 yes 1.050 1 7
2 63 PHE QB 220 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 64 ASN QB 110 no 80.0 71.1 0.046 0.065 0.019 13 5 no 0.345 0 0
2 64 ASN QD 179 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
2 65 TRP QB 129 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
2 66 PHE QB 193 no 20.0 99.7 0.001 0.001 0.000 3 2 no 0.000 0 0
2 67 LYS QB 109 no 100.0 100.0 0.607 0.607 0.000 13 5 no 0.000 0 0
2 67 LYS QD 98 no 60.0 38.6 0.042 0.109 0.067 15 10 no 0.151 0 0
2 67 LYS QE 126 yes 75.0 37.3 0.260 0.698 0.438 12 9 no 0.699 0 2
2 67 LYS QG 78 no 90.0 74.0 0.133 0.179 0.047 17 8 no 0.629 0 2
2 68 ASN QB 112 no 90.0 100.0 0.022 0.022 0.000 13 6 no 0.000 0 0
2 68 ASN QD 172 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 69 PHE QB 119 no 100.0 100.0 0.071 0.071 0.000 12 3 no 0.000 0 0
2 70 LEU QB 42 no 60.0 99.5 0.058 0.058 0.000 21 8 no 0.077 0 0
2 70 LEU QD 18 no 45.0 6.3 0.270 4.320 4.050 44 22 yes 2.904 16 43
2 71 GLY QA 180 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
2 72 TYR QB 118 no 95.0 100.0 0.001 0.001 0.000 12 1 no 0.000 0 0
2 73 LYS QB 90 no 40.0 34.1 0.009 0.025 0.016 15 2 no 0.472 0 0
2 73 LYS QD 219 no 95.0 75.1 0.002 0.003 0.001 1 1 no 0.185 0 0
2 74 GLU QB 134 no 25.0 99.7 0.051 0.052 0.000 10 0 no 0.045 0 0
2 74 GLU QG 218 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_