NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469700 |
2aga   |
6742 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aga
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 211
_Stereo_assign_list.Swap_count 52
_Stereo_assign_list.Swap_percentage 24.6
_Stereo_assign_list.Deassign_count 57
_Stereo_assign_list.Deassign_percentage 27.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 201.965
_Stereo_assign_list.Total_e_high_states 579.584
_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 PRO QB 194 no 100.0 56.9 0.009 0.016 0.007 2 0 no 0.355 0 0
1 3 LEU QD 108 no 100.0 99.5 1.074 1.079 0.005 7 0 no 0.158 0 0
1 4 GLY QA 208 no 65.0 97.0 0.130 0.134 0.004 1 0 no 0.150 0 0
1 5 SER QB 163 no 55.0 10.2 0.150 1.465 1.316 4 2 yes 1.443 11 13
1 6 MET QG 140 no 15.0 3.0 0.000 0.001 0.001 5 0 no 0.143 0 0
1 9 ILE QG 98 yes 95.0 81.5 0.827 1.015 0.187 8 2 no 0.219 0 0
1 11 HIS QB 178 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 GLU QB 193 no 5.0 98.4 0.011 0.012 0.000 2 0 no 0.061 0 0
1 12 GLU QG 139 no 65.0 51.1 0.425 0.831 0.406 5 0 yes 1.310 12 12
1 13 LYS QB 141 no 60.0 68.3 1.576 2.305 0.730 5 1 yes 1.766 10 13
1 13 LYS QG 177 no 95.0 98.5 0.019 0.019 0.000 3 0 no 0.302 0 0
1 14 GLN QB 182 no 70.0 70.5 0.050 0.071 0.021 3 3 no 0.000 0 0
1 14 GLN QE 41 yes 75.0 87.7 5.779 6.587 0.808 16 9 yes 1.943 2 17
1 15 GLU QB 176 no 65.0 57.1 0.057 0.100 0.043 3 0 no 0.635 0 4
1 17 SER QB 192 no 50.0 67.8 0.018 0.027 0.009 2 0 no 0.334 0 0
1 18 LEU QD 16 no 70.0 53.9 4.454 8.262 3.808 30 15 yes 1.769 24 38
1 21 GLN QB 162 yes 95.0 99.9 0.108 0.108 0.000 4 2 no 0.000 0 0
1 21 GLN QG 125 no 70.0 24.9 0.572 2.298 1.726 6 0 yes 1.801 19 29
1 23 CYS QB 175 yes 100.0 100.0 0.531 0.531 0.000 3 0 no 0.026 0 0
1 24 LEU QB 74 yes 95.0 73.7 0.714 0.969 0.255 11 7 no 0.216 0 0
1 24 LEU QD 10 no 95.0 92.9 11.059 11.907 0.848 37 15 yes 2.090 2 11
1 25 ASN QB 161 no 100.0 98.1 0.006 0.006 0.000 4 2 no 0.246 0 0
1 25 ASN QD 156 no 100.0 99.7 0.901 0.903 0.003 4 0 no 0.121 0 0
1 26 ASN QB 196 no 35.0 6.7 0.059 0.871 0.812 2 2 no 0.776 0 5
1 27 LEU QB 102 no 100.0 90.4 3.191 3.530 0.339 8 5 no 0.252 0 0
1 27 LEU QD 34 no 65.0 41.4 3.580 8.655 5.075 17 8 yes 2.208 14 39
1 28 LEU QB 132 no 90.0 84.4 0.098 0.116 0.018 6 2 no 0.309 0 0
1 28 LEU QD 2 no 60.0 35.7 9.111 25.550 16.440 58 31 yes 2.470 104 176
1 29 GLN QG 155 no 60.0 21.1 0.029 0.139 0.110 4 0 no 0.698 0 4
1 30 GLY QA 131 no 100.0 96.0 1.380 1.437 0.057 6 2 no 0.759 0 1
1 31 GLU QB 47 yes 90.0 64.0 0.290 0.452 0.163 14 3 no 0.885 0 3
1 31 GLU QG 46 no 45.0 16.7 0.305 1.821 1.516 14 3 yes 2.907 7 15
1 32 TYR QB 181 no 100.0 40.2 2.436 6.061 3.625 3 3 no 0.420 0 0
1 33 PHE QB 154 no 85.0 100.0 0.258 0.258 0.000 4 0 no 0.030 0 0
1 35 PRO QB 99 no 100.0 100.0 0.301 0.301 0.000 8 4 no 0.000 0 0
1 35 PRO QD 146 no 95.0 65.2 0.352 0.540 0.188 5 4 no 0.000 0 0
1 35 PRO QG 160 yes 100.0 99.3 0.634 0.638 0.004 4 2 no 0.000 0 0
1 36 VAL QG 82 yes 85.0 70.8 1.721 2.431 0.709 10 6 yes 1.140 3 6
1 37 GLU QB 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 78 yes 95.0 55.5 0.768 1.385 0.617 10 3 no 0.254 0 0
1 38 LEU QB 54 yes 100.0 74.4 2.953 3.968 1.015 13 5 no 0.340 0 0
1 38 LEU QD 5 no 60.0 34.4 6.045 17.592 11.547 46 17 yes 2.660 57 118
1 39 SER QB 35 yes 95.0 53.8 1.059 1.968 0.909 16 2 yes 1.737 6 7
1 40 SER QB 138 no 100.0 6.9 0.002 0.028 0.026 5 0 no 0.233 0 0
1 41 ILE QG 159 no 75.0 1.3 0.035 2.635 2.600 4 2 no 0.406 0 0
1 44 GLN QG 174 yes 80.0 60.0 0.201 0.336 0.134 3 0 no 0.933 0 4
1 45 LEU QB 173 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 LEU QD 12 no 90.0 85.5 8.190 9.578 1.388 34 16 yes 2.116 6 19
1 46 ASP QB 153 no 15.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 50 ARG QG 157 yes 100.0 99.7 2.390 2.397 0.006 4 1 no 0.194 0 0
1 51 MET QB 190 no 85.0 41.9 0.005 0.011 0.006 2 0 no 0.084 0 0
1 51 MET QG 68 no 90.0 70.6 2.339 3.312 0.973 11 2 no 0.578 0 1
1 52 ARG QG 114 no 85.0 76.1 1.136 1.491 0.356 7 1 yes 1.389 3 4
1 53 MET QB 172 no 90.0 91.8 0.129 0.140 0.012 3 0 no 0.242 0 0
1 53 MET QG 92 yes 85.0 71.5 0.125 0.174 0.050 8 0 no 0.739 0 1
1 55 GLU QG 91 no 60.0 48.0 0.264 0.551 0.286 8 0 yes 1.090 1 12
1 57 GLY QA 118 no 40.0 3.2 0.014 0.440 0.426 7 2 yes 0.555 0 10
1 58 VAL QG 11 no 95.0 87.0 11.494 13.210 1.715 36 4 yes 2.566 4 15
1 60 SER QB 70 yes 80.0 61.9 1.868 3.020 1.152 11 3 no 0.917 0 7
1 64 ARG QG 61 no 60.0 32.0 1.993 6.236 4.242 12 2 yes 1.789 19 35
1 66 PHE QB 60 no 100.0 93.6 2.647 2.830 0.182 12 2 yes 1.208 1 2
1 67 LEU QB 39 no 100.0 93.3 0.673 0.722 0.048 16 6 no 0.338 0 0
1 67 LEU QD 20 no 95.0 97.6 7.258 7.441 0.182 24 5 yes 1.164 1 4
1 68 GLN QB 107 yes 100.0 99.5 3.046 3.061 0.015 7 0 no 0.294 0 0
1 68 GLN QE 145 no 100.0 100.0 2.051 2.051 0.001 5 4 no 0.088 0 0
1 69 GLN QB 45 yes 100.0 61.9 0.374 0.604 0.230 15 8 no 0.256 0 0
1 69 GLN QE 48 yes 100.0 97.2 1.279 1.317 0.037 14 6 no 0.229 0 0
1 70 PRO QB 189 no 100.0 85.9 0.060 0.070 0.010 2 0 no 0.385 0 0
1 70 PRO QD 88 no 100.0 97.3 0.884 0.909 0.025 9 4 no 0.311 0 0
1 72 GLY QA 188 no 50.0 30.2 0.010 0.034 0.024 2 0 no 0.793 0 1
1 73 ASN QD 207 yes 100.0 100.0 0.153 0.153 0.000 1 0 no 0.000 0 0
1 74 MET QB 113 yes 100.0 98.2 1.755 1.788 0.033 7 1 no 0.397 0 0
1 74 MET QG 75 no 95.0 94.5 2.423 2.563 0.140 10 0 yes 1.334 1 1
1 75 ASP QB 76 yes 75.0 26.6 0.419 1.574 1.154 10 1 no 0.813 0 13
1 76 ASP QB 137 yes 85.0 83.7 0.784 0.937 0.153 5 0 yes 1.211 1 3
1 78 GLY QA 119 no 95.0 66.3 0.677 1.021 0.344 7 4 no 0.870 0 1
1 79 PHE QB 112 yes 95.0 95.6 1.451 1.517 0.067 7 1 no 0.870 0 1
1 80 PHE QB 84 yes 100.0 99.7 1.444 1.448 0.004 9 0 no 0.143 0 0
1 81 SER QB 206 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 ILE QG 18 no 100.0 97.5 0.877 0.899 0.022 25 2 no 0.229 0 0
1 83 GLN QB 44 yes 100.0 95.9 2.333 2.434 0.101 15 6 no 0.505 0 1
1 83 GLN QE 59 no 30.0 48.9 0.112 0.229 0.117 13 10 yes 1.081 3 4
1 83 GLN QG 50 no 70.0 15.3 0.047 0.307 0.260 14 7 yes 1.061 3 5
1 84 VAL QG 7 no 90.0 88.7 14.399 16.236 1.837 42 8 yes 1.815 12 20
1 85 ILE QG 28 yes 95.0 79.7 2.644 3.318 0.674 19 5 yes 1.566 1 1
1 87 ASN QB 55 no 45.0 61.5 0.272 0.442 0.170 13 6 no 0.650 0 4
1 87 ASN QD 23 no 100.0 95.1 2.771 2.914 0.143 21 6 no 0.808 0 1
1 89 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 89 LEU QD 17 no 75.0 48.0 1.889 3.933 2.044 30 16 yes 2.163 12 14
1 90 LYS QB 106 yes 100.0 100.0 0.641 0.642 0.000 7 0 no 0.050 0 0
1 90 LYS QG 66 no 65.0 39.2 0.837 2.134 1.298 11 0 yes 1.270 26 29
1 91 VAL QG 25 no 95.0 92.9 14.227 15.310 1.082 20 1 yes 2.511 5 7
1 92 TRP QB 51 yes 100.0 90.2 0.381 0.422 0.041 14 8 no 0.000 0 0
1 94 LEU QB 71 yes 100.0 99.3 1.475 1.486 0.011 11 4 no 0.199 0 0
1 94 LEU QD 6 no 75.0 69.1 14.695 21.266 6.572 44 24 yes 1.728 19 48
1 95 GLU QB 117 yes 100.0 99.5 2.351 2.363 0.011 7 2 no 0.206 0 0
1 96 LEU QB 81 no 100.0 96.6 2.292 2.372 0.080 10 5 no 0.172 0 0
1 96 LEU QD 8 no 55.0 26.2 5.685 21.726 16.041 42 14 yes 2.426 99 142
1 97 ILE QG 124 yes 100.0 100.0 0.147 0.147 0.000 6 0 no 0.000 0 0
1 98 LEU QB 136 no 100.0 100.0 0.092 0.092 0.000 5 0 no 0.000 0 0
1 98 LEU QD 15 no 40.0 1.5 0.190 12.689 12.499 30 12 yes 2.093 78 115
1 99 PHE QB 152 no 80.0 100.0 0.205 0.205 0.000 4 0 no 0.000 0 0
1 100 ASN QB 83 no 70.0 13.7 0.114 0.831 0.717 10 8 no 0.335 0 0
1 100 ASN QD 85 no 100.0 71.1 2.533 3.563 1.030 9 3 no 0.229 0 0
1 101 SER QB 97 no 100.0 9.8 0.487 4.959 4.472 8 2 no 0.188 0 0
1 102 PRO QB 205 no 100.0 100.0 1.064 1.064 0.000 1 0 no 0.000 0 0
1 102 PRO QG 187 yes 100.0 99.3 2.093 2.106 0.014 2 0 no 0.248 0 0
1 103 GLU QB 123 no 65.0 25.5 0.130 0.510 0.380 6 0 yes 1.148 1 20
1 103 GLU QG 122 no 70.0 40.5 0.028 0.069 0.041 6 0 no 0.372 0 0
1 104 TYR QB 127 no 60.0 100.0 0.036 0.036 0.000 6 1 no 0.000 0 0
1 105 GLN QB 134 no 80.0 91.2 0.114 0.125 0.011 6 3 no 0.015 0 0
1 105 GLN QE 49 no 85.0 64.3 0.862 1.341 0.479 14 7 yes 1.641 4 7
1 105 GLN QG 96 yes 90.0 76.3 0.356 0.467 0.111 8 2 yes 1.076 1 2
1 107 LEU QB 158 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 107 LEU QD 95 yes 100.0 100.0 2.903 2.904 0.000 8 2 no 0.047 0 0
1 108 ARG QG 105 no 70.0 22.7 0.129 0.571 0.441 7 0 no 0.963 0 13
1 109 ILE QG 126 yes 75.0 65.8 4.597 6.990 2.393 6 1 yes 1.633 4 9
1 110 ASP QB 62 no 100.0 98.5 0.765 0.776 0.011 12 5 no 0.222 0 0
1 111 PRO QB 30 no 100.0 99.1 2.431 2.454 0.022 19 10 no 0.271 0 0
1 111 PRO QD 111 no 100.0 100.0 0.008 0.008 0.000 7 1 no 0.109 0 0
1 111 PRO QG 64 yes 100.0 48.9 0.516 1.055 0.539 12 6 no 0.000 0 0
1 112 ILE QG 43 no 100.0 99.6 5.080 5.100 0.020 15 2 no 0.237 0 0
1 113 ASN QB 110 yes 75.0 36.1 0.229 0.634 0.405 7 1 yes 1.243 5 9
1 113 ASN QD 73 no 60.0 55.4 3.173 5.724 2.551 11 6 yes 3.572 13 13
1 115 ARG QB 211 no 60.0 23.8 0.299 1.260 0.960 1 1 no 0.832 0 2
1 116 SER QB 89 no 50.0 24.8 0.239 0.964 0.725 9 6 yes 1.783 10 13
1 117 PHE QB 58 no 50.0 38.0 1.110 2.918 1.808 13 7 yes 1.564 28 48
1 119 CYS QB 101 no 50.0 0.1 0.007 4.723 4.716 8 5 no 0.921 0 7
1 120 ASN QB 52 yes 100.0 90.7 3.843 4.235 0.392 13 4 yes 0.793 0 14
1 120 ASN QD 171 no 100.0 98.9 0.001 0.001 0.000 3 0 no 0.153 0 0
1 121 TYR QB 204 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 LYS QB 63 no 95.0 92.5 0.397 0.429 0.032 12 6 no 0.480 0 0
1 122 LYS QD 67 yes 90.0 87.3 0.496 0.568 0.072 11 2 no 0.768 0 2
1 122 LYS QE 57 no 90.0 47.3 0.021 0.045 0.024 13 7 no 0.260 0 0
1 122 LYS QG 77 no 75.0 97.8 0.021 0.021 0.000 10 3 no 0.077 0 0
1 124 HIS QB 104 yes 100.0 99.9 0.796 0.796 0.001 7 0 no 0.098 0 0
1 125 TRP QB 170 no 95.0 96.4 0.100 0.104 0.004 3 0 no 0.171 0 0
1 126 PHE QB 203 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 128 VAL QG 9 yes 100.0 96.7 5.316 5.500 0.184 37 14 no 0.219 0 0
1 130 LYS QB 210 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 130 LYS QE 209 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 130 LYS QG 202 no 95.0 52.3 0.012 0.023 0.011 1 0 no 0.431 0 0
1 131 LEU QB 142 no 30.0 98.0 0.032 0.032 0.001 5 2 no 0.103 0 0
1 131 LEU QD 22 no 55.0 29.5 1.415 4.789 3.374 21 4 yes 2.695 21 43
1 132 GLY QA 180 no 25.0 97.2 0.017 0.018 0.000 3 3 no 0.100 0 0
1 134 GLN QB 135 no 75.0 8.2 0.029 0.359 0.330 6 4 no 0.000 0 0
1 134 GLN QE 121 no 80.0 86.8 1.384 1.595 0.210 7 5 no 0.934 0 2
1 134 GLN QG 201 no 60.0 98.7 0.079 0.080 0.001 1 0 no 0.144 0 0
1 135 TRP QB 116 no 95.0 97.2 0.112 0.115 0.003 7 2 no 0.181 0 0
1 136 PHE QB 151 no 95.0 68.1 0.024 0.035 0.011 4 0 no 0.445 0 0
1 137 ASN QB 169 no 65.0 23.1 0.302 1.308 1.006 3 0 yes 1.768 12 13
1 137 ASN QD 164 yes 100.0 99.3 1.343 1.353 0.010 4 3 no 0.283 0 0
1 138 LEU QB 179 no 100.0 99.7 2.164 2.170 0.006 3 2 no 0.198 0 0
1 138 LEU QD 53 no 80.0 80.8 6.040 7.476 1.436 13 5 yes 1.199 8 12
1 139 ASN QB 120 no 25.0 41.4 0.207 0.499 0.293 7 5 no 0.454 0 0
1 141 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 141 LEU QD 80 no 60.0 85.9 4.192 4.879 0.687 10 4 yes 3.461 14 25
1 142 LEU QB 69 yes 100.0 99.7 3.301 3.310 0.009 11 3 no 0.139 0 0
1 142 LEU QD 24 no 100.0 99.9 3.521 3.524 0.004 21 9 no 0.111 0 0
1 144 GLY QA 195 no 100.0 100.0 0.002 0.002 0.000 2 2 no 0.199 0 0
1 145 PRO QB 168 no 60.0 75.5 0.003 0.004 0.001 3 0 no 0.088 0 0
1 145 PRO QG 130 yes 100.0 97.6 0.944 0.967 0.023 6 2 no 0.199 0 0
1 146 GLU QB 186 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 146 GLU QG 185 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 LEU QB 143 no 45.0 100.0 0.111 0.111 0.000 5 3 no 0.000 0 0
1 147 LEU QD 38 no 60.0 6.4 0.158 2.471 2.313 16 6 yes 2.577 11 24
1 148 ILE QG 93 no 90.0 64.0 0.041 0.064 0.023 8 1 no 0.039 0 0
1 149 SER QB 33 yes 100.0 91.6 0.100 0.109 0.009 17 4 no 0.173 0 0
1 152 TYR QB 87 no 100.0 98.0 0.298 0.304 0.006 9 4 no 0.129 0 0
1 153 LEU QB 79 no 100.0 98.0 0.433 0.442 0.009 10 4 no 0.098 0 0
1 153 LEU QD 1 no 95.0 90.6 20.174 22.279 2.105 61 24 yes 2.621 12 20
1 155 LEU QD 14 no 100.0 92.3 3.724 4.032 0.309 30 11 no 0.234 0 0
1 156 PHE QB 26 no 100.0 89.4 1.595 1.783 0.188 20 6 no 0.238 0 0
1 157 LEU QB 42 yes 100.0 91.4 2.523 2.759 0.237 16 11 no 0.255 0 0
1 157 LEU QD 3 no 55.0 26.4 3.640 13.786 10.146 56 26 yes 2.530 67 103
1 159 GLN QB 129 yes 100.0 100.0 0.382 0.382 0.000 6 2 no 0.000 0 0
1 159 GLN QE 31 no 100.0 85.0 2.273 2.675 0.402 18 8 no 0.156 0 0
1 159 GLN QG 21 no 100.0 98.4 3.768 3.831 0.063 22 7 no 0.193 0 0
1 160 LEU QB 19 yes 100.0 57.2 8.478 14.814 6.336 25 9 no 0.667 0 2
1 160 LEU QD 4 no 90.0 90.2 17.533 19.443 1.910 47 14 yes 1.847 8 14
1 161 GLN QE 40 no 100.0 31.0 2.307 7.435 5.128 16 8 no 0.335 0 0
1 161 GLN QG 36 yes 100.0 99.3 0.444 0.447 0.003 16 5 no 0.171 0 0
1 162 GLN QE 150 no 25.0 93.7 0.001 0.001 0.000 4 0 no 0.031 0 0
1 164 GLY QA 149 no 100.0 92.0 0.552 0.600 0.048 4 0 no 0.282 0 0
1 166 SER QB 90 no 30.0 23.5 0.159 0.677 0.518 9 7 no 0.667 0 2
1 167 ILE QG 94 no 100.0 71.7 2.196 3.063 0.868 8 2 no 0.174 0 0
1 168 PHE QB 100 no 100.0 100.0 0.002 0.002 0.000 8 5 no 0.119 0 0
1 169 VAL QG 37 yes 75.0 45.2 6.043 13.360 7.317 16 6 yes 2.879 25 33
1 170 VAL QG 13 no 90.0 86.6 29.427 33.979 4.551 33 10 yes 2.705 24 31
1 171 LYS QB 86 no 85.0 13.6 0.418 3.070 2.651 9 4 no 0.470 0 0
1 171 LYS QE 56 no 85.0 53.1 3.468 6.527 3.059 13 7 yes 1.467 3 5
1 171 LYS QG 29 no 85.0 13.9 0.653 4.683 4.030 19 9 yes 2.425 6 14
1 172 GLY QA 128 no 100.0 100.0 0.880 0.880 0.000 6 2 no 0.000 0 0
1 173 ASP QB 148 no 65.0 99.9 0.017 0.017 0.000 4 0 no 0.015 0 0
1 174 LEU QD 27 yes 100.0 58.9 3.675 6.237 2.563 20 12 no 0.244 0 0
1 175 PRO QB 72 no 100.0 9.8 0.151 1.543 1.392 11 6 no 0.126 0 0
1 175 PRO QD 65 no 85.0 1.7 0.024 1.409 1.385 12 8 no 0.000 0 0
1 176 ASP QB 147 no 60.0 24.1 0.025 0.103 0.078 4 0 no 0.570 0 1
1 177 CYS QB 167 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 180 ASP QB 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 181 GLN QE 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 LEU QB 103 no 100.0 99.9 3.516 3.519 0.003 7 0 no 0.153 0 0
1 182 LEU QD 32 no 90.0 45.1 0.451 1.001 0.550 17 2 yes 1.230 4 9
1 183 LEU QB 115 no 65.0 75.3 0.426 0.565 0.140 7 2 no 0.758 0 6
1 183 LEU QD 109 yes 80.0 72.6 1.032 1.422 0.390 7 1 yes 1.292 2 5
1 184 GLN QB 166 no 100.0 99.1 1.030 1.039 0.010 3 0 no 0.286 0 0
1 186 ILE QG 165 no 60.0 26.8 0.297 1.107 0.810 3 0 yes 1.709 6 7
1 187 ARG QB 200 no 35.0 83.8 0.011 0.013 0.002 1 0 no 0.204 0 0
1 187 ARG QD 199 no 80.0 64.4 0.035 0.055 0.019 1 0 no 0.716 0 2
1 187 ARG QG 198 no 85.0 65.5 0.066 0.101 0.035 1 0 no 0.751 0 4
1 190 GLN QB 197 no 75.0 92.0 0.485 0.526 0.042 1 0 no 0.817 0 1
stop_
save_
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