NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439905 |
2k7a   |
16809 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k7a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 212
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 55.330
_Stereo_assign_list.Total_e_high_states 469.743
_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 3 PRO QB 185 no 15.0 99.3 0.002 0.002 0.000 6 2 no 0.017 0 0
1 3 PRO QG 203 no 100.0 99.0 2.310 2.334 0.024 4 2 no 0.245 0 0
1 4 GLU QB 159 no 100.0 97.3 3.399 3.494 0.095 8 4 no 0.419 0 0
1 4 GLU QG 189 no 100.0 99.6 3.611 3.624 0.014 6 4 no 0.367 0 0
1 5 GLU QG 140 no 100.0 97.2 3.930 4.044 0.113 9 2 no 0.419 0 0
1 7 LEU QB 95 no 100.0 99.3 2.088 2.103 0.015 13 4 no 0.222 0 0
1 7 LEU QD 54 no 100.0 99.5 3.011 3.025 0.014 17 5 no 0.339 0 0
1 8 VAL QG 53 no 100.0 98.1 5.445 5.551 0.105 17 5 no 0.751 0 4
1 9 ILE QG 48 no 100.0 85.5 2.358 2.757 0.399 17 2 yes 0.737 0 12
1 11 LEU QB 42 no 5.0 94.6 0.080 0.085 0.005 18 4 no 0.303 0 0
1 11 LEU QD 11 no 100.0 97.6 6.260 6.416 0.155 27 6 no 0.500 0 0
1 12 TYR QB 115 no 55.0 99.7 0.079 0.080 0.000 11 0 no 0.052 0 0
1 13 ASP QB 180 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 15 GLN QB 151 no 85.0 88.6 0.086 0.097 0.011 8 0 no 0.261 0 0
1 17 ASN QB 202 no 0.0 0.0 0.000 0.031 0.031 4 2 no 0.212 0 0
1 17 ASN QD 210 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 ASP QB 129 no 100.0 100.0 0.000 0.000 0.000 10 2 no 0.091 0 0
1 19 PRO QB 158 no 100.0 0.0 0.000 0.017 0.017 8 4 no 0.189 0 0
1 19 PRO QD 97 no 15.0 11.3 0.000 0.001 0.001 13 5 no 0.112 0 0
1 20 GLN QB 90 no 85.0 97.2 0.763 0.785 0.022 13 1 no 0.276 0 0
1 20 GLN QE 212 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 GLU QB 179 no 10.0 43.5 0.011 0.026 0.015 6 0 no 0.278 0 0
1 22 LEU QB 55 no 0.0 0.0 0.000 0.109 0.109 17 6 no 0.861 0 1
1 22 LEU QD 21 no 100.0 82.0 2.968 3.620 0.652 23 12 yes 1.101 1 19
1 24 LEU QB 41 no 100.0 100.0 0.001 0.001 0.000 18 4 no 0.088 0 0
1 24 LEU QD 7 no 100.0 98.8 7.735 7.831 0.096 30 8 no 0.494 0 0
1 25 ARG QB 155 no 40.0 28.2 0.013 0.046 0.033 8 2 no 0.223 0 0
1 25 ARG QG 103 no 70.0 55.5 0.101 0.181 0.081 12 2 no 0.475 0 0
1 27 ASP QB 138 no 25.0 23.3 0.017 0.071 0.055 9 0 no 0.381 0 0
1 29 GLU QG 79 no 100.0 92.5 4.736 5.120 0.385 14 2 no 0.506 0 1
1 30 TYR QB 63 no 90.0 87.4 0.480 0.549 0.069 16 6 no 0.740 0 2
1 31 TYR QB 34 no 100.0 99.3 1.231 1.240 0.009 19 5 no 0.229 0 0
1 32 LEU QB 52 no 100.0 98.5 0.510 0.518 0.008 17 5 no 0.131 0 0
1 32 LEU QD 12 no 100.0 99.7 8.884 8.912 0.029 27 11 no 0.378 0 0
1 33 LEU QB 86 no 100.0 100.0 0.866 0.866 0.000 14 5 no 0.000 0 0
1 33 LEU QD 15 no 85.0 94.7 1.009 1.065 0.057 25 15 no 0.759 0 1
1 35 SER QB 71 no 70.0 52.9 0.060 0.114 0.054 15 5 no 0.289 0 0
1 36 SER QB 166 no 85.0 95.7 0.175 0.183 0.008 7 0 no 0.229 0 0
1 37 GLU QG 178 no 95.0 98.1 0.605 0.617 0.012 6 0 no 0.180 0 0
1 38 ILE QG 65 no 70.0 84.6 0.080 0.095 0.015 15 0 no 0.215 0 0
1 39 HIS QB 24 no 100.0 99.8 3.302 3.309 0.007 21 4 no 0.172 0 0
1 40 TRP QB 70 no 100.0 0.2 0.000 0.003 0.003 15 5 no 0.164 0 0
1 41 TRP QB 85 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.172 0 0
1 42 ARG QB 51 no 90.0 99.0 0.094 0.095 0.001 17 5 no 0.122 0 0
1 42 ARG QG 29 no 100.0 0.0 0.000 0.043 0.043 20 4 no 0.282 0 0
1 43 VAL QG 44 no 100.0 98.8 4.901 4.961 0.060 18 6 no 0.759 0 1
1 44 GLN QB 47 no 100.0 100.0 0.048 0.048 0.000 18 11 no 0.011 0 0
1 44 GLN QE 147 no 40.0 98.6 0.253 0.256 0.004 9 9 no 0.186 0 0
1 44 GLN QG 32 no 100.0 98.9 2.272 2.297 0.025 20 12 no 0.303 0 0
1 45 ASP QB 78 no 100.0 94.4 0.475 0.503 0.028 14 2 no 0.413 0 0
1 46 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 47 ASN QB 102 no 95.0 94.0 0.068 0.073 0.004 12 2 no 0.200 0 0
1 47 ASN QD 208 no 45.0 99.3 0.105 0.106 0.001 3 2 no 0.073 0 0
1 48 GLY QA 170 no 100.0 6.8 0.001 0.013 0.012 7 2 no 0.303 0 0
1 49 HIS QB 139 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 50 GLU QB 105 no 65.0 29.7 0.270 0.910 0.640 12 4 no 0.690 0 2
1 51 GLY QA 96 no 100.0 35.8 0.041 0.114 0.073 13 5 no 0.861 0 1
1 52 TYR QB 60 no 100.0 88.5 1.535 1.734 0.199 16 3 no 0.670 0 5
1 54 PRO QB 26 no 50.0 42.0 0.095 0.227 0.132 21 9 no 0.611 0 6
1 54 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 23 12 no 0.000 0 0
1 54 PRO QG 39 no 90.0 89.7 0.228 0.254 0.026 19 9 no 0.408 0 0
1 55 SER QB 153 no 65.0 88.7 0.252 0.284 0.032 8 1 no 0.526 0 1
1 56 SER QB 113 no 100.0 97.7 1.348 1.380 0.032 11 0 no 0.310 0 0
1 57 TYR QB 62 no 80.0 87.5 0.654 0.748 0.093 16 6 no 0.529 0 3
1 58 LEU QB 22 no 100.0 5.4 0.014 0.253 0.239 22 7 no 0.742 0 6
1 58 LEU QD 13 no 100.0 97.3 5.803 5.967 0.164 25 8 no 0.526 0 1
1 59 VAL QG 59 no 100.0 90.7 0.579 0.638 0.059 16 3 no 0.456 0 0
1 60 GLU QG 116 no 100.0 83.6 1.399 1.674 0.275 11 1 no 0.751 0 5
1 61 LYS QB 36 no 100.0 96.0 0.776 0.808 0.033 19 6 no 0.271 0 0
1 61 LYS QD 88 no 100.0 68.3 0.079 0.115 0.036 14 7 no 0.266 0 0
1 61 LYS QE 190 no 55.0 86.7 0.131 0.151 0.020 6 5 no 0.225 0 0
1 62 SER QB 194 no 95.0 98.0 0.261 0.266 0.005 5 0 no 0.169 0 0
1 63 PRO QB 184 no 85.0 84.5 0.144 0.171 0.026 6 2 no 0.405 0 0
1 63 PRO QD 169 no 90.0 79.2 0.085 0.108 0.022 7 2 no 0.405 0 0
2 3 ASN QB 145 no 95.0 69.6 0.047 0.067 0.020 9 5 no 0.198 0 0
2 3 ASN QD 209 no 100.0 1.9 0.000 0.015 0.015 3 3 no 0.139 0 0
2 4 ASN QB 134 no 55.0 31.6 0.021 0.066 0.045 10 4 no 0.215 0 0
2 4 ASN QD 205 no 100.0 0.0 0.000 0.013 0.013 4 4 no 0.138 0 0
2 5 LEU QB 35 no 100.0 99.1 0.255 0.257 0.002 19 6 no 0.114 0 0
2 5 LEU QD 1 no 100.0 93.5 18.287 19.559 1.272 44 18 no 0.451 0 0
2 6 GLU QB 77 no 100.0 99.5 0.277 0.278 0.001 14 0 no 0.059 0 0
2 8 TYR QB 8 no 100.0 99.7 1.281 1.286 0.004 28 2 no 0.103 0 0
2 8 TYR QD 38 no 100.0 99.9 45.157 45.187 0.030 19 7 no 0.218 0 0
2 9 GLU QB 128 no 40.0 85.1 0.059 0.070 0.010 10 2 no 0.200 0 0
2 10 TRP QB 57 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 11 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
2 12 ASN QB 61 no 100.0 99.8 1.763 1.766 0.004 16 5 no 0.110 0 0
2 12 ASN QD 23 no 100.0 99.8 3.281 3.287 0.006 22 8 no 0.185 0 0
2 13 LYS QG 137 no 80.0 50.9 0.033 0.065 0.032 9 0 no 0.491 0 0
2 14 SER QB 177 no 70.0 73.2 0.091 0.124 0.033 6 0 no 0.230 0 0
2 15 ILE QG 76 no 5.0 99.5 0.002 0.002 0.000 14 0 no 0.014 0 0
2 16 SER QB 165 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 17 ARG QB 193 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.026 0 0
2 17 ARG QG 164 no 30.0 51.1 0.063 0.124 0.060 7 0 no 0.530 0 3
2 18 ASP QB 150 no 100.0 87.4 0.456 0.522 0.066 8 0 no 0.225 0 0
2 19 LYS QD 136 no 95.0 99.6 1.801 1.809 0.007 9 0 no 0.170 0 0
2 21 GLU QB 84 no 100.0 84.4 0.006 0.008 0.001 14 4 no 0.159 0 0
2 21 GLU QG 50 no 100.0 99.2 0.006 0.006 0.000 17 4 no 0.149 0 0
2 22 LYS QB 133 no 75.0 94.1 0.287 0.305 0.018 10 4 no 0.194 0 0
2 22 LYS QD 188 no 70.0 46.0 0.030 0.065 0.035 6 4 no 0.222 0 0
2 22 LYS QE 98 no 55.0 81.9 0.723 0.882 0.159 13 12 no 0.428 0 0
2 22 LYS QG 144 no 55.0 79.5 0.515 0.648 0.133 9 5 no 0.428 0 0
2 23 LEU QB 118 no 100.0 100.0 0.002 0.002 0.000 11 4 no 0.082 0 0
2 23 LEU QD 28 no 100.0 99.4 7.101 7.142 0.041 21 10 no 0.286 0 0
2 24 LEU QB 37 no 100.0 98.6 2.778 2.817 0.040 19 7 no 0.257 0 0
2 24 LEU QD 5 no 100.0 89.5 6.708 7.499 0.791 34 12 no 0.190 0 0
2 25 LEU QB 94 no 100.0 98.9 0.468 0.473 0.005 13 4 no 0.112 0 0
2 25 LEU QD 119 yes 100.0 82.0 0.528 0.645 0.116 11 6 no 0.575 0 9
2 26 ASP QB 149 no 100.0 100.0 0.107 0.107 0.000 8 0 no 0.023 0 0
2 28 GLY QA 200 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 LYS QB 154 no 95.0 91.1 0.285 0.313 0.028 8 2 no 0.643 0 1
2 29 LYS QE 160 no 80.0 21.3 1.108 5.209 4.100 8 6 yes 3.286 7 10
2 31 GLY QA 135 no 100.0 0.0 0.000 0.002 0.002 9 0 no 0.129 0 0
2 33 PHE QB 18 no 100.0 100.0 0.593 0.593 0.000 23 5 no 0.059 0 0
2 34 MET QB 127 no 100.0 92.7 2.685 2.897 0.212 10 2 no 0.552 0 3
2 34 MET QG 69 no 65.0 80.0 0.128 0.160 0.032 15 4 no 0.190 0 0
2 35 VAL QG 2 no 100.0 96.0 26.870 27.980 1.110 42 9 yes 0.649 0 20
2 36 ARG QB 40 no 100.0 98.2 2.018 2.055 0.037 18 2 no 0.300 0 0
2 36 ARG QD 152 no 95.0 97.8 2.430 2.484 0.054 8 1 no 0.292 0 0
2 37 ASP QB 163 no 50.0 74.5 0.094 0.126 0.032 7 0 no 0.326 0 0
2 41 PRO QB 173 no 100.0 24.8 0.010 0.039 0.030 7 5 no 0.188 0 0
2 41 PRO QD 171 no 100.0 89.5 0.174 0.195 0.020 7 3 no 0.189 0 0
2 41 PRO QG 196 no 100.0 79.1 0.037 0.047 0.010 5 4 no 0.189 0 0
2 42 GLY QA 162 no 75.0 39.4 0.036 0.091 0.055 7 0 no 0.408 0 0
2 44 TYR QB 106 no 100.0 98.0 0.225 0.230 0.005 12 6 no 0.222 0 0
2 44 TYR QD 19 yes 100.0 96.8 2.872 2.966 0.094 23 10 no 0.473 0 0
2 44 TYR QE 183 yes 100.0 99.2 10.892 10.985 0.093 6 2 no 0.293 0 0
2 47 SER QB 80 no 100.0 97.5 1.448 1.485 0.037 14 3 no 0.286 0 0
2 48 VAL QG 9 no 100.0 20.9 3.249 15.537 12.288 28 14 no 0.406 0 0
2 49 PHE QB 117 no 100.0 99.3 0.308 0.310 0.002 11 3 no 0.176 0 0
2 49 PHE QD 30 yes 100.0 99.6 23.616 23.722 0.106 20 8 no 0.375 0 0
2 49 PHE QE 130 yes 100.0 98.6 14.714 14.925 0.211 10 3 no 0.575 0 9
2 51 LYS QB 112 no 65.0 100.0 0.189 0.189 0.000 11 0 no 0.000 0 0
2 53 ILE QG 124 no 95.0 97.8 0.851 0.870 0.019 10 0 no 0.254 0 0
2 54 ILE QG 176 no 100.0 100.0 0.053 0.053 0.000 6 0 no 0.000 0 0
2 55 SER QB 199 no 35.0 85.6 0.056 0.065 0.009 4 0 no 0.210 0 0
2 56 GLU QB 175 no 25.0 78.3 0.004 0.005 0.001 6 0 no 0.092 0 0
2 57 ASN QB 132 no 40.0 98.6 0.158 0.161 0.002 10 4 no 0.139 0 0
2 57 ASN QD 204 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 58 PRO QB 168 no 100.0 93.3 0.476 0.510 0.034 7 2 no 0.375 0 0
2 58 PRO QD 206 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 59 CYS QB 111 no 25.0 24.5 0.008 0.033 0.025 11 0 no 0.215 0 0
2 60 ILE QG 161 no 100.0 100.0 2.467 2.467 0.000 7 0 no 0.000 0 0
2 61 LYS QB 46 no 90.0 96.5 0.848 0.879 0.031 18 8 no 0.406 0 0
2 62 HIS QB 123 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 63 TYR QB 25 yes 100.0 100.0 0.271 0.271 0.000 21 7 no 0.342 0 0
2 63 TYR QE 31 yes 100.0 99.0 17.233 17.399 0.165 20 11 no 0.537 0 1
2 65 ILE QG 93 no 50.0 68.9 0.176 0.255 0.079 13 4 no 0.473 0 0
2 66 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
2 66 LYS QE 182 no 50.0 97.5 0.226 0.232 0.006 6 2 no 0.231 0 0
2 67 GLU QG 75 no 70.0 98.3 0.805 0.819 0.014 14 0 no 0.281 0 0
2 69 ASN QB 192 no 5.0 19.8 0.000 0.001 0.001 5 0 no 0.092 0 0
2 70 ASP QB 122 no 70.0 91.3 0.678 0.743 0.065 10 0 no 0.507 0 1
2 71 SER QB 191 no 100.0 40.0 0.035 0.088 0.053 5 0 no 0.390 0 0
2 72 PRO QB 107 no 100.0 94.7 0.503 0.531 0.028 12 7 no 0.202 0 0
2 72 PRO QD 146 no 100.0 70.6 0.210 0.297 0.087 9 7 no 0.364 0 0
2 72 PRO QG 109 no 100.0 0.0 0.000 0.113 0.113 12 8 no 0.585 0 2
2 73 LYS QG 148 no 100.0 0.0 0.000 0.024 0.024 8 0 no 0.241 0 0
2 74 ARG QB 33 no 50.0 96.9 0.311 0.321 0.010 19 2 no 0.239 0 0
2 74 ARG QD 101 no 55.0 92.3 0.263 0.285 0.022 12 2 no 0.326 0 0
2 75 TYR QB 100 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
2 76 TYR QB 67 no 100.0 99.7 0.007 0.007 0.000 15 3 no 0.182 0 0
2 77 VAL QG 16 no 100.0 97.7 1.341 1.372 0.031 24 3 no 0.305 0 0
2 79 GLU QB 89 no 100.0 68.7 0.398 0.579 0.181 13 0 no 0.495 0 0
2 80 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
2 80 LYS QG 74 no 100.0 97.5 0.627 0.643 0.016 14 0 no 0.398 0 0
2 81 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.026 0 0
2 82 VAL QG 10 no 100.0 99.5 8.137 8.179 0.043 27 3 no 0.279 0 0
2 83 PHE QB 73 no 100.0 100.0 0.004 0.004 0.000 15 7 no 0.000 0 0
2 83 PHE QD 14 yes 95.0 88.1 7.622 8.656 1.033 25 11 yes 2.675 1 22
2 83 PHE QE 17 yes 100.0 89.3 1.223 1.370 0.147 24 13 no 0.616 0 2
2 84 ASP QB 195 no 90.0 97.7 0.584 0.598 0.014 5 2 no 0.246 0 0
2 85 SER QB 174 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 86 ILE QG 66 no 90.0 97.2 0.805 0.828 0.024 15 3 no 0.355 0 0
2 87 PRO QB 167 no 100.0 100.0 1.998 1.998 0.001 7 1 no 0.106 0 0
2 87 PRO QD 43 no 100.0 100.0 0.002 0.002 0.000 18 6 no 0.126 0 0
2 87 PRO QG 120 no 100.0 100.0 0.052 0.052 0.000 11 7 no 0.382 0 0
2 88 LEU QB 56 no 100.0 91.7 0.564 0.615 0.051 17 8 no 0.185 0 0
2 88 LEU QD 27 no 100.0 98.9 6.567 6.642 0.075 21 10 no 0.246 0 0
2 89 LEU QB 104 no 100.0 0.0 0.000 0.019 0.019 12 4 no 0.268 0 0
2 89 LEU QD 3 no 100.0 94.6 22.836 24.145 1.309 36 10 no 0.598 0 3
2 90 ILE QG 58 no 100.0 88.6 0.706 0.797 0.091 16 3 no 0.461 0 0
2 91 GLN QB 131 no 90.0 81.3 0.315 0.387 0.072 10 4 no 0.502 0 1
2 91 GLN QE 197 no 100.0 99.4 2.358 2.373 0.015 5 5 no 0.254 0 0
2 91 GLN QG 108 no 80.0 88.7 0.281 0.317 0.036 12 8 no 0.254 0 0
2 92 TYR QB 49 no 95.0 99.9 0.375 0.375 0.000 17 4 no 0.090 0 0
2 93 HIS QB 156 no 100.0 0.0 0.000 0.009 0.009 8 3 no 0.197 0 0
2 94 GLN QB 87 no 35.0 43.0 0.872 2.026 1.155 14 6 yes 1.937 6 9
2 94 GLN QE 187 no 100.0 99.5 0.803 0.807 0.004 6 4 no 0.179 0 0
2 94 GLN QG 181 no 35.0 87.9 0.077 0.087 0.011 6 1 no 0.307 0 0
2 95 TYR QB 143 no 80.0 93.7 1.549 1.652 0.103 9 5 no 0.401 0 0
2 95 TYR QD 186 no 85.0 85.0 23.410 27.537 4.127 6 3 yes 4.067 9 9
2 95 TYR QE 207 no 85.0 94.3 1.236 1.311 0.075 3 2 no 0.734 0 3
2 96 ASN QB 82 no 85.0 84.9 0.190 0.224 0.034 14 4 no 0.455 0 0
2 96 ASN QD 72 no 100.0 97.3 2.052 2.109 0.057 15 6 no 0.455 0 0
2 98 GLY QA 211 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 99 GLY QA 126 no 100.0 96.5 1.104 1.145 0.041 10 2 no 0.332 0 0
2 100 LEU QB 142 no 95.0 87.1 0.115 0.132 0.017 9 4 no 0.278 0 0
2 100 LEU QD 45 no 100.0 96.6 4.854 5.022 0.168 18 7 no 0.612 0 3
2 101 VAL QG 198 yes 85.0 85.2 0.105 0.123 0.018 4 0 no 0.383 0 0
2 103 ARG QG 121 no 90.0 92.8 0.612 0.660 0.048 10 0 no 0.389 0 0
2 104 LEU QB 68 no 85.0 43.1 0.051 0.118 0.067 15 4 no 0.612 0 3
2 104 LEU QD 4 no 100.0 99.6 7.195 7.221 0.026 35 9 no 0.349 0 0
2 106 TYR QB 99 no 5.0 86.9 0.081 0.093 0.012 12 0 no 0.447 0 0
2 106 TYR QD 157 no 70.0 50.6 4.386 8.675 4.289 8 4 yes 2.849 39 52
2 106 TYR QE 172 no 70.0 55.1 5.655 10.255 4.600 7 4 yes 3.455 19 24
2 107 PRO QB 81 no 100.0 99.5 0.137 0.138 0.001 14 4 no 0.101 0 0
2 107 PRO QD 141 no 10.0 99.7 0.061 0.061 0.000 9 4 no 0.051 0 0
2 107 PRO QG 64 no 100.0 98.0 0.030 0.030 0.001 16 8 no 0.073 0 0
2 108 VAL QG 6 no 100.0 22.2 2.828 12.764 9.935 32 12 yes 2.477 26 32
2 109 CYS QB 125 no 5.0 1.1 0.001 0.067 0.066 10 2 no 0.434 0 0
2 110 GLY QA 201 no 50.0 100.0 0.345 0.345 0.000 4 2 no 0.025 0 0
stop_
save_
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