NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443739 |
2kfg   |
16180 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kfg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 189
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 13.2
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 16.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 44.240
_Stereo_assign_list.Total_e_high_states 163.806
_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 7 ASP QB 163 yes 90.0 54.1 0.119 0.220 0.101 5 1 no 0.977 0 1
1 8 VAL QG 84 no 70.0 39.5 0.159 0.403 0.244 14 5 no 0.977 0 4
1 9 GLU QB 164 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 9 GLU QG 146 no 30.0 39.4 0.046 0.116 0.070 8 4 no 0.571 0 1
1 10 TRP QB 147 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 11 VAL QG 30 no 40.0 28.8 1.028 3.572 2.544 22 6 yes 2.235 7 12
1 12 VAL QG 2 yes 100.0 99.6 3.817 3.834 0.017 50 12 no 0.362 0 0
1 13 GLY QA 55 no 90.0 93.5 1.096 1.173 0.076 17 7 no 0.581 0 2
1 14 LYS QB 115 no 80.0 72.1 0.411 0.570 0.159 11 6 no 0.581 0 2
1 14 LYS QD 185 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 LYS QE 172 no 30.0 97.6 0.055 0.056 0.001 4 3 no 0.117 0 0
1 14 LYS QG 125 yes 80.0 21.8 0.126 0.576 0.450 10 5 yes 1.133 1 1
1 15 ASP QB 104 yes 80.0 28.2 0.309 1.094 0.785 11 2 yes 1.772 2 5
1 16 LYS QB 80 no 90.0 98.4 0.055 0.056 0.001 15 10 no 0.089 0 0
1 16 LYS QD 180 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 16 LYS QE 58 no 50.0 12.2 0.307 2.510 2.203 17 12 yes 1.830 8 16
1 16 LYS QG 114 no 30.0 70.0 0.006 0.008 0.003 11 6 no 0.121 0 0
1 17 PRO QB 77 no 60.0 38.0 0.691 1.818 1.126 15 8 yes 0.929 0 7
1 17 PRO QD 49 no 30.0 100.0 0.006 0.006 0.000 18 11 no 0.000 0 0
1 17 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 19 TYR QB 33 no 40.0 100.0 0.007 0.007 0.000 20 0 no 0.000 0 0
1 20 ASP QB 139 no 20.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 21 GLU QG 118 no 50.0 79.6 0.650 0.817 0.167 10 2 yes 1.405 5 5
1 22 ILE QG 81 no 100.0 100.0 0.043 0.043 0.000 14 0 no 0.006 0 0
1 23 PHE QB 50 no 100.0 30.4 0.094 0.309 0.215 17 1 yes 1.292 1 4
1 24 TYR QB 60 no 100.0 100.0 0.033 0.033 0.000 16 2 no 0.000 0 0
1 26 LEU QB 47 no 90.0 32.4 0.330 1.020 0.690 18 8 yes 1.391 1 4
1 26 LEU QD 3 no 80.0 89.8 1.673 1.862 0.189 49 17 no 0.750 0 3
1 27 SER QB 160 no 60.0 89.9 0.593 0.659 0.067 6 4 no 0.048 0 0
1 28 PRO QB 12 no 70.0 92.1 0.552 0.599 0.047 29 10 yes 1.165 3 6
1 28 PRO QD 26 no 100.0 100.0 1.358 1.359 0.001 23 8 no 0.074 0 0
1 28 PRO QG 24 no 70.0 100.0 0.074 0.074 0.000 24 9 no 0.000 0 0
1 29 VAL QG 40 no 50.0 64.6 1.088 1.685 0.597 19 8 yes 1.048 2 7
1 30 ASN QB 88 no 80.0 52.3 0.586 1.120 0.535 14 8 no 0.972 0 1
1 30 ASN QD 127 no 70.0 15.0 0.011 0.074 0.063 10 8 no 0.134 0 0
1 31 GLY QA 99 no 90.0 100.0 0.163 0.163 0.000 12 5 no 0.008 0 0
1 32 LYS QB 83 no 50.0 86.9 0.623 0.717 0.094 14 5 yes 1.553 3 6
1 32 LYS QD 124 yes 90.0 99.1 0.712 0.719 0.007 10 5 no 0.169 0 0
1 32 LYS QE 138 yes 80.0 95.6 0.261 0.273 0.012 9 7 no 0.210 0 0
1 32 LYS QG 48 no 40.0 74.7 0.115 0.155 0.039 18 9 no 0.410 0 0
1 33 ILE QG 95 no 100.0 100.0 0.356 0.356 0.000 12 0 no 0.000 0 0
1 35 GLY QA 9 no 100.0 51.6 0.327 0.633 0.307 31 8 no 0.240 0 0
1 37 ASN QB 14 no 90.0 55.4 0.408 0.736 0.328 28 12 yes 1.683 1 2
1 37 ASN QD 54 no 100.0 99.9 0.443 0.443 0.001 17 7 no 0.048 0 0
1 39 LYS QB 63 no 70.0 100.0 0.004 0.004 0.000 16 6 no 0.000 0 0
1 39 LYS QD 64 no 10.0 87.5 0.089 0.102 0.013 16 9 no 0.354 0 0
1 39 LYS QE 113 no 10.0 98.8 0.099 0.101 0.001 11 6 no 0.110 0 0
1 39 LYS QG 92 no 70.0 19.7 0.125 0.636 0.510 13 7 no 0.027 0 0
1 40 LYS QB 102 no 40.0 47.9 0.063 0.131 0.068 12 6 no 0.303 0 0
1 40 LYS QD 168 no 40.0 4.8 0.002 0.041 0.039 4 1 no 0.400 0 0
1 40 LYS QE 145 no 50.0 79.7 0.314 0.393 0.080 8 4 no 0.614 0 2
1 40 LYS QG 134 no 100.0 100.0 0.010 0.010 0.000 9 4 no 0.000 0 0
1 41 GLU QB 72 no 60.0 68.8 0.029 0.042 0.013 15 4 no 0.304 0 0
1 41 GLU QG 39 no 60.0 86.5 0.528 0.611 0.082 19 4 no 0.747 0 1
1 42 MET QB 76 no 100.0 92.2 0.147 0.159 0.012 15 7 no 0.000 0 0
1 42 MET QG 23 no 70.0 56.5 0.654 1.158 0.504 24 7 yes 1.119 1 7
1 43 VAL QG 11 yes 80.0 58.5 2.069 3.536 1.467 30 10 yes 2.071 4 8
1 44 LYS QB 117 no 100.0 100.0 1.110 1.110 0.000 10 2 no 0.000 0 0
1 44 LYS QD 161 no 100.0 78.7 0.019 0.024 0.005 5 0 no 0.405 0 0
1 44 LYS QE 158 no 70.0 56.9 0.409 0.719 0.310 6 3 no 0.755 0 2
1 44 LYS QG 62 yes 90.0 96.7 0.358 0.371 0.012 16 6 no 0.254 0 0
1 45 SER QB 68 no 90.0 26.3 0.081 0.308 0.227 15 3 yes 1.253 1 1
1 46 LYS QB 87 no 10.0 76.0 0.052 0.069 0.016 14 8 no 0.339 0 0
1 46 LYS QD 103 yes 80.0 89.0 0.194 0.217 0.024 12 7 no 0.339 0 0
1 46 LYS QE 171 no 20.0 100.0 0.007 0.007 0.000 4 3 no 0.000 0 0
1 46 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 47 LEU QB 37 no 100.0 94.3 3.778 4.008 0.230 20 12 yes 1.492 1 1
1 47 LEU QD 45 no 70.0 25.9 0.080 0.308 0.228 18 5 no 0.914 0 3
1 48 PRO QB 57 yes 100.0 99.9 0.534 0.535 0.001 17 11 no 0.056 0 0
1 48 PRO QD 18 no 100.0 99.7 1.018 1.021 0.003 27 17 no 0.122 0 0
1 48 PRO QG 32 no 100.0 99.5 1.416 1.423 0.008 21 14 no 0.158 0 0
1 49 ASN QB 123 no 90.0 20.4 0.065 0.320 0.255 10 4 yes 1.395 1 3
1 51 VAL QG 20 no 100.0 96.7 6.765 6.996 0.232 26 13 no 0.804 0 4
1 52 LEU QB 31 no 100.0 99.2 1.301 1.311 0.010 21 4 no 0.315 0 0
1 52 LEU QD 4 no 100.0 100.0 7.718 7.718 0.000 43 16 no 0.043 0 0
1 53 GLY QA 53 no 100.0 100.0 0.004 0.004 0.000 17 6 no 0.000 0 0
1 54 LYS QB 108 no 60.0 35.3 0.510 1.446 0.936 11 4 yes 1.482 4 6
1 54 LYS QD 133 yes 80.0 93.7 0.984 1.051 0.067 9 3 no 0.342 0 0
1 54 LYS QE 162 no 40.0 95.3 0.200 0.210 0.010 5 1 no 0.802 0 4
1 54 LYS QG 120 yes 90.0 67.7 0.230 0.340 0.110 10 3 no 0.111 0 0
1 55 ILE QG 143 no 100.0 100.0 0.077 0.077 0.000 8 3 no 0.000 0 0
1 56 TRP QB 21 no 100.0 100.0 1.306 1.306 0.000 24 4 no 0.045 0 0
1 57 LYS QB 132 no 100.0 100.0 0.512 0.512 0.000 9 3 no 0.000 0 0
1 57 LYS QD 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QE 170 no 100.0 100.0 0.001 0.001 0.000 4 3 no 0.090 0 0
1 57 LYS QG 107 no 30.0 95.7 0.101 0.106 0.005 11 4 no 0.214 0 0
1 58 LEU QB 71 no 90.0 60.2 0.168 0.278 0.111 15 4 no 0.666 0 3
1 58 LEU QD 8 no 90.0 74.4 7.824 10.517 2.692 33 11 yes 2.511 8 12
1 60 ASP QB 51 no 30.0 100.0 0.004 0.004 0.000 17 2 no 0.000 0 0
1 61 VAL QG 19 no 100.0 94.4 1.340 1.420 0.079 26 13 no 0.716 0 1
1 62 ASP QB 98 no 70.0 41.2 0.430 1.044 0.614 12 4 yes 0.716 0 10
1 63 LYS QB 150 no 100.0 99.6 0.039 0.040 0.000 7 2 no 0.037 0 0
1 63 LYS QD 151 no 100.0 99.2 0.373 0.375 0.003 7 3 no 0.112 0 0
1 63 LYS QE 173 yes 80.0 61.0 0.549 0.900 0.351 4 4 no 0.022 0 0
1 63 LYS QG 101 no 100.0 85.9 0.322 0.374 0.053 12 6 no 0.112 0 0
1 64 ASP QB 131 no 30.0 49.0 0.054 0.111 0.056 9 2 no 0.000 0 0
1 65 GLY QA 44 no 90.0 31.0 0.012 0.037 0.026 18 2 no 0.257 0 0
1 66 LEU QB 97 yes 80.0 43.0 0.565 1.314 0.749 12 4 yes 2.392 1 3
1 66 LEU QD 6 no 80.0 83.3 4.414 5.298 0.884 36 14 yes 1.013 1 10
1 67 LEU QB 35 no 10.0 100.0 0.001 0.001 0.000 20 7 no 0.000 0 0
1 67 LEU QD 1 no 100.0 100.0 6.153 6.153 0.000 54 16 no 0.000 0 0
1 68 ASP QB 61 no 80.0 88.0 0.284 0.323 0.039 16 6 no 0.410 0 0
1 69 ASP QB 122 no 60.0 34.2 0.294 0.861 0.567 10 4 no 0.422 0 0
1 70 GLU QB 91 no 100.0 99.6 1.740 1.747 0.008 13 5 no 0.154 0 0
1 70 GLU QG 106 no 60.0 38.1 0.954 2.506 1.553 11 4 yes 1.715 6 6
1 71 GLU QB 52 no 30.0 100.0 0.002 0.002 0.000 17 6 no 0.000 0 0
1 71 GLU QG 36 no 100.0 98.0 0.003 0.003 0.000 20 9 no 0.171 0 0
1 72 PHE QB 22 no 60.0 67.2 0.028 0.041 0.014 24 5 no 0.356 0 0
1 74 LEU QB 34 no 50.0 100.0 0.204 0.204 0.000 20 4 no 0.028 0 0
1 74 LEU QD 5 no 50.0 31.1 1.636 5.269 3.633 41 19 yes 1.794 14 26
1 76 ASN QB 82 yes 100.0 100.0 0.136 0.136 0.000 14 3 no 0.016 0 0
1 76 ASN QD 130 no 100.0 99.9 0.511 0.512 0.001 9 2 no 0.067 0 0
1 77 HIS QB 17 no 20.0 7.7 0.064 0.831 0.768 27 9 no 0.512 0 2
1 78 LEU QB 75 no 100.0 96.4 2.937 3.046 0.109 15 7 no 0.502 0 1
1 78 LEU QD 16 no 100.0 100.0 4.829 4.829 0.000 27 7 no 0.056 0 0
1 79 ILE QG 129 no 100.0 100.0 0.043 0.043 0.000 9 0 no 0.000 0 0
1 80 LYS QB 105 no 90.0 99.9 0.586 0.587 0.001 11 4 no 0.055 0 0
1 80 LYS QD 179 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 80 LYS QE 157 no 70.0 65.8 0.023 0.035 0.012 6 3 no 0.583 0 1
1 80 LYS QG 56 no 50.0 5.4 0.057 1.063 1.005 17 8 yes 2.042 3 4
1 81 VAL QG 13 no 50.0 28.6 0.237 0.830 0.593 28 7 yes 1.287 4 9
1 82 LYS QB 90 no 90.0 99.2 0.581 0.586 0.005 13 4 no 0.197 0 0
1 82 LYS QD 94 no 90.0 100.0 0.571 0.571 0.000 13 8 no 0.000 0 0
1 82 LYS QE 79 no 40.0 89.1 0.352 0.395 0.043 15 9 no 0.465 0 0
1 82 LYS QG 74 no 40.0 23.3 0.070 0.302 0.232 15 7 no 0.804 0 4
1 83 LEU QB 70 no 20.0 100.0 0.047 0.047 0.000 15 4 no 0.009 0 0
1 83 LEU QD 69 yes 90.0 95.6 0.257 0.269 0.012 15 4 no 0.315 0 0
1 84 GLU QB 153 no 100.0 97.0 0.794 0.819 0.025 6 0 no 0.464 0 0
1 84 GLU QG 96 no 30.0 78.9 0.972 1.232 0.260 12 3 no 0.537 0 1
1 85 GLY QA 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 HIS QB 66 no 100.0 98.5 0.376 0.381 0.006 15 2 no 0.176 0 0
1 87 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 87 GLU QG 140 no 10.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 88 LEU QB 42 no 30.0 90.9 0.304 0.334 0.030 19 11 no 0.352 0 0
1 88 LEU QD 15 no 80.0 80.4 3.156 3.925 0.769 28 15 yes 1.501 2 7
1 89 PRO QB 136 no 100.0 50.2 0.429 0.853 0.425 9 5 no 0.033 0 0
1 89 PRO QD 28 no 40.0 89.5 0.108 0.120 0.013 23 15 no 0.096 0 0
1 89 PRO QG 65 no 40.0 14.0 0.034 0.246 0.211 16 10 no 0.518 0 1
1 91 ASP QB 46 yes 80.0 63.0 0.616 0.978 0.362 18 8 no 0.817 0 2
1 92 LEU QB 111 no 100.0 80.4 2.681 3.336 0.656 11 6 no 0.400 0 0
1 92 LEU QD 27 no 60.0 13.9 0.177 1.273 1.096 23 11 yes 1.067 1 3
1 93 PRO QB 38 no 70.0 81.5 0.041 0.050 0.009 20 13 no 0.216 0 0
1 93 PRO QD 10 yes 100.0 99.1 2.808 2.835 0.027 31 24 no 0.817 0 2
1 93 PRO QG 43 no 100.0 92.6 2.391 2.581 0.190 19 12 no 0.212 0 0
1 94 PRO QB 110 yes 100.0 77.7 1.182 1.521 0.339 11 6 no 0.068 0 0
1 94 PRO QD 89 no 100.0 68.5 0.006 0.009 0.003 14 10 no 0.212 0 0
1 94 PRO QG 126 yes 90.0 64.0 0.755 1.178 0.424 10 6 no 0.000 0 0
1 95 HIS QB 73 no 100.0 65.8 1.126 1.712 0.586 15 6 no 0.509 0 1
1 96 LEU QB 41 no 90.0 99.9 0.497 0.497 0.001 19 9 no 0.068 0 0
1 96 LEU QD 7 no 80.0 44.1 0.759 1.720 0.961 34 20 yes 1.409 2 8
1 97 VAL QG 25 no 40.0 26.7 1.555 5.828 4.273 24 12 yes 2.406 9 26
1 98 PRO QB 116 yes 90.0 93.2 0.143 0.153 0.010 11 8 no 0.322 0 0
1 98 PRO QD 29 no 100.0 89.6 1.363 1.522 0.159 23 19 no 0.037 0 0
1 98 PRO QG 137 no 90.0 38.7 0.050 0.130 0.080 9 6 no 0.000 0 0
1 99 PRO QB 148 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 99 PRO QD 142 no 100.0 99.5 1.707 1.715 0.008 8 3 no 0.160 0 0
1 99 PRO QG 156 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 100 SER QB 165 no 90.0 82.1 0.010 0.012 0.002 5 3 no 0.322 0 0
1 101 LYS QB 100 no 10.0 56.9 0.000 0.000 0.000 12 6 no 0.044 0 0
1 101 LYS QD 109 no 60.0 25.9 0.553 2.133 1.581 11 5 yes 1.640 4 6
1 101 LYS QE 128 no 30.0 91.0 0.117 0.129 0.012 10 9 no 0.246 0 0
1 101 LYS QG 159 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 102 ARG QB 121 no 10.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 102 ARG QD 86 no 60.0 29.5 0.028 0.095 0.067 14 7 no 0.672 0 2
1 102 ARG QG 135 no 80.0 18.2 0.011 0.058 0.047 9 5 no 0.355 0 0
1 102 ARG QH1 187 no 20.0 99.8 0.170 0.171 0.000 1 0 no 0.062 0 0
1 102 ARG QH2 178 no 100.0 99.9 1.439 1.441 0.002 3 2 no 0.119 0 0
1 103 ARG QB 154 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 103 ARG QD 169 no 100.0 100.0 0.001 0.001 0.000 4 3 no 0.113 0 0
1 103 ARG QG 177 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 103 ARG QH2 186 yes 100.0 99.9 0.945 0.946 0.001 1 0 no 0.065 0 0
1 104 HIS QB 152 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 GLU QB 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLU QG 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 PHE QB 189 yes 100.0 100.0 0.489 0.489 0.000 1 1 no 0.000 0 0
2 2 ASN QB 155 no 30.0 99.8 0.204 0.205 0.001 6 3 no 0.052 0 0
2 2 ASN QD 144 yes 90.0 47.6 0.446 0.937 0.490 8 4 no 0.073 0 0
2 3 TYR QB 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLU QB 175 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 4 GLU QG 181 yes 80.0 86.6 0.233 0.269 0.036 2 0 no 0.579 0 1
2 5 SER QB 174 no 90.0 56.1 0.095 0.169 0.074 3 0 no 0.850 0 3
2 7 ASP QB 59 no 30.0 50.2 0.010 0.020 0.010 16 2 no 0.240 0 0
2 8 PRO QB 141 no 100.0 100.0 0.003 0.003 0.000 8 3 no 0.133 0 0
2 8 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0
2 8 PRO QG 78 no 10.0 77.4 0.000 0.001 0.000 15 9 no 0.034 0 0
2 9 PHE QB 67 no 100.0 100.0 0.031 0.031 0.000 15 3 no 0.510 0 1
2 12 LYS QD 176 no 40.0 76.5 0.291 0.381 0.090 3 1 no 0.617 0 2
2 12 LYS QE 188 no 50.0 48.4 0.075 0.154 0.080 1 1 no 0.617 0 2
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