NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
460515 |
2asy   |
6868 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2asy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 213
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 6.6
_Stereo_assign_list.Deassign_count 46
_Stereo_assign_list.Deassign_percentage 21.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 87.965
_Stereo_assign_list.Total_e_high_states 591.714
_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 23 MET QB 116 no 90.0 41.9 0.309 0.737 0.429 5 0 yes 0.905 0 11
1 23 MET QG 200 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.212 0 0
1 26 LEU QB 208 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 LEU QD 19 no 100.0 99.9 11.691 11.697 0.007 17 6 no 0.262 0 0
1 27 LEU QB 6 no 100.0 58.7 1.292 2.200 0.908 27 12 yes 0.954 0 25
1 27 LEU QD 4 no 100.0 92.6 2.332 2.520 0.188 28 11 yes 1.291 2 2
1 28 GLN QB 40 no 100.0 99.8 1.375 1.378 0.003 13 1 no 0.188 0 0
1 28 GLN QG 39 no 100.0 98.6 0.456 0.462 0.007 13 1 no 0.262 0 0
1 29 LEU QB 149 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 29 LEU QD 207 no 0.0 0.0 0.000 0.299 0.299 2 2 no 0.000 0 0
1 30 HIS QB 22 no 100.0 99.3 4.169 4.199 0.030 16 4 no 0.489 0 0
1 31 PHE QB 12 no 100.0 97.7 4.665 4.774 0.109 20 3 no 0.816 0 2
1 31 PHE QD 24 no 90.0 88.4 42.746 48.365 5.619 16 5 yes 3.289 20 24
1 33 PHE QD 102 yes 100.0 88.1 2.590 2.939 0.349 6 0 yes 0.933 0 16
1 36 PRO QB 72 yes 95.0 51.8 2.550 4.919 2.369 9 2 yes 1.655 12 21
1 36 PRO QD 118 no 95.0 99.4 0.005 0.005 0.000 5 1 no 0.024 0 0
1 37 PHE QD 107 yes 95.0 92.1 13.931 15.124 1.193 6 1 yes 2.893 5 6
1 38 GLY QA 58 no 100.0 99.8 1.615 1.619 0.004 10 1 no 0.183 0 0
1 41 MET QB 81 no 100.0 97.7 1.117 1.143 0.026 8 0 no 0.343 0 0
1 43 GLU QB 140 no 100.0 96.2 0.586 0.609 0.023 4 0 no 0.321 0 0
1 43 GLU QG 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 44 GLN QB 55 no 100.0 100.0 0.112 0.112 0.000 10 0 no 0.000 0 0
1 44 GLN QE 206 no 0.0 0.0 0.000 0.025 0.025 2 2 no 0.269 0 0
1 45 LEU QB 33 no 55.0 25.0 0.075 0.301 0.225 14 0 no 0.848 0 8
1 45 LEU QD 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QE 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QB 158 no 100.0 99.9 1.251 1.253 0.001 3 1 no 0.099 0 0
1 47 PRO QD 115 yes 90.0 96.2 0.376 0.391 0.015 5 0 no 0.227 0 0
1 47 PRO QG 85 no 100.0 91.7 5.862 6.391 0.529 8 1 no 0.804 0 17
1 48 LEU QB 45 no 100.0 87.5 1.255 1.435 0.179 12 4 no 0.436 0 0
1 48 LEU QD 10 no 100.0 99.4 6.362 6.397 0.036 21 9 no 0.269 0 0
1 50 GLU QB 156 no 100.0 100.0 0.749 0.749 0.000 3 0 no 0.000 0 0
1 50 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 52 ILE QG 38 no 100.0 90.5 4.990 5.511 0.521 13 1 yes 0.616 0 18
1 54 GLN QB 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QB 195 no 100.0 98.4 1.985 2.017 0.032 2 0 no 0.549 0 1
1 57 GLY QA 114 yes 85.0 52.2 0.225 0.431 0.206 5 0 no 0.767 0 3
1 58 PHE QB 194 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.288 0 0
1 58 PHE QD 155 no 100.0 99.2 0.085 0.086 0.001 3 0 no 0.118 0 0
1 59 LEU QD 32 no 100.0 0.0 0.000 0.047 0.047 14 0 no 0.199 0 0
1 60 TRP QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 62 VAL QG 64 no 95.0 0.0 0.000 0.687 0.687 10 2 yes 1.812 5 8
1 65 GLU QG 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 68 LYS QE 191 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.197 0 0
1 68 LYS QG 91 no 100.0 88.6 10.255 11.568 1.313 7 0 yes 1.184 3 40
1 69 ASN QB 84 yes 100.0 49.8 0.502 1.009 0.507 8 1 yes 0.783 0 20
1 70 HIS QB 93 no 100.0 86.7 3.229 3.723 0.493 7 1 no 0.000 0 0
1 71 GLU QB 49 no 90.0 11.7 0.099 0.842 0.744 11 2 yes 1.297 4 19
1 71 GLU QG 29 no 90.0 78.0 2.684 3.439 0.755 15 4 yes 2.098 4 12
1 73 GLY QA 15 no 100.0 97.8 4.470 4.569 0.099 18 3 no 0.973 0 2
1 76 TYR QD 94 no 75.0 66.9 6.260 9.351 3.091 7 2 yes 2.388 14 18
1 76 TYR QE 120 no 75.0 68.1 4.525 6.644 2.119 5 2 yes 2.327 13 20
1 77 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LEU QD 8 no 100.0 100.0 11.977 11.978 0.001 23 6 no 0.074 0 0
1 78 PHE QB 16 no 100.0 73.8 2.428 3.288 0.861 18 8 no 0.108 0 0
1 78 PHE QD 25 yes 100.0 99.1 27.822 28.086 0.264 16 6 no 0.197 0 0
1 81 GLU QB 148 no 100.0 0.0 0.000 0.011 0.011 4 2 no 0.242 0 0
1 81 GLU QG 190 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0
1 82 LYS QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QE 188 no 0.0 0.0 0.000 0.129 0.129 2 0 no 0.380 0 0
1 82 LYS QG 54 no 100.0 85.9 2.338 2.721 0.383 10 0 yes 0.701 0 12
1 85 LEU QB 80 no 100.0 89.4 1.513 1.693 0.180 8 0 no 0.383 0 0
1 87 TYR QB 137 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.094 0 0
1 87 TYR QD 213 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 TYR QE 212 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.012 0 0
1 88 LEU QB 63 no 100.0 92.2 1.464 1.587 0.123 10 2 no 0.307 0 0
1 88 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 89 GLU QB 113 no 80.0 98.5 0.093 0.094 0.001 5 0 no 0.086 0 0
1 90 LYS QB 35 no 100.0 89.4 4.460 4.989 0.529 14 2 yes 1.053 1 12
1 90 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.076 0 0
1 91 HIS QB 136 no 100.0 94.2 0.734 0.779 0.045 4 0 no 0.732 0 1
1 94 ARG QB 106 no 100.0 73.5 0.817 1.111 0.294 6 1 yes 0.858 0 12
1 95 LEU QB 73 no 100.0 100.0 0.593 0.593 0.000 9 6 no 0.005 0 0
1 95 LEU QD 2 no 100.0 90.3 20.979 23.241 2.262 42 11 yes 1.265 18 56
1 96 LYS QB 66 no 100.0 69.7 5.590 8.018 2.428 10 4 yes 0.985 0 21
1 96 LYS QD 142 no 100.0 96.7 0.422 0.437 0.014 4 1 no 0.228 0 0
1 96 LYS QG 62 no 100.0 96.7 6.067 6.274 0.207 10 2 no 0.865 0 4
1 97 ASN QB 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QB 154 no 100.0 94.1 0.760 0.808 0.048 3 0 no 0.303 0 0
1 98 LEU QD 43 no 100.0 98.8 4.170 4.220 0.050 12 3 no 0.266 0 0
1 99 GLY QA 51 no 100.0 95.3 0.962 1.009 0.047 11 5 no 0.266 0 0
1 100 VAL QG 87 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.064 0 0
1 101 GLU QB 79 no 100.0 99.5 3.087 3.104 0.017 8 0 no 0.290 0 0
1 101 GLU QG 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLU QB 105 no 100.0 99.0 0.438 0.443 0.004 6 1 no 0.126 0 0
1 103 VAL QG 68 no 100.0 0.0 0.000 0.795 0.795 10 6 no 0.212 0 0
1 104 VAL QG 99 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.133 0 0
1 106 LYS QB 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 107 VAL QG 28 no 100.0 100.0 0.966 0.966 0.000 15 4 no 0.022 0 0
1 108 PHE QB 135 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.290 0 0
1 108 PHE QD 69 no 55.0 9.2 1.218 13.280 12.061 9 1 yes 3.790 36 46
1 110 VAL QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 GLU QB 184 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.139 0 0
1 113 PRO QB 183 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.503 0 1
1 113 PRO QD 182 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.114 0 0
1 114 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 LEU QD 78 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.153 0 0
1 116 GLN QB 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ILE QG 132 no 100.0 98.4 1.421 1.444 0.023 4 0 no 0.303 0 0
1 118 ASN QB 180 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.154 0 0
1 119 GLN QG 131 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.214 0 0
1 121 LYS QB 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LYS QG 146 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.138 0 0
1 122 LEU QB 130 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.163 0 0
1 122 LEU QD 205 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.046 0 0
2 23 MET QG 178 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.145 0 0
2 26 LEU QB 204 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 26 LEU QD 20 no 100.0 100.0 13.498 13.505 0.007 17 7 no 0.269 0 0
2 27 LEU QB 5 no 100.0 56.8 1.188 2.092 0.903 27 10 yes 0.864 0 25
2 27 LEU QD 3 no 100.0 92.4 2.373 2.568 0.196 29 11 yes 1.383 2 2
2 28 GLN QB 41 no 100.0 99.7 1.477 1.482 0.005 13 3 no 0.212 0 0
2 28 GLN QG 37 no 100.0 98.5 0.417 0.423 0.006 13 1 no 0.269 0 0
2 29 LEU QB 13 no 15.0 0.5 0.003 0.654 0.651 19 8 yes 2.008 4 5
2 29 LEU QD 150 no 100.0 0.0 0.000 0.207 0.207 4 4 no 0.000 0 0
2 30 HIS QB 21 no 100.0 99.3 4.181 4.210 0.029 16 4 no 0.539 0 1
2 31 PHE QB 11 no 100.0 96.8 4.896 5.057 0.161 20 3 no 0.814 0 4
2 31 PHE QD 23 no 90.0 88.3 42.474 48.115 5.641 16 5 yes 3.287 20 24
2 33 PHE QD 98 yes 95.0 86.9 2.571 2.957 0.386 6 0 yes 1.093 1 17
2 36 PRO QB 71 yes 95.0 52.4 2.582 4.928 2.346 9 2 yes 1.681 11 21
2 36 PRO QD 117 no 90.0 97.1 0.005 0.005 0.000 5 1 no 0.055 0 0
2 37 PHE QD 104 yes 95.0 91.6 13.516 14.758 1.242 6 1 yes 2.952 5 6
2 38 GLY QA 57 no 100.0 99.7 1.632 1.637 0.004 10 1 no 0.313 0 0
2 41 MET QB 77 no 100.0 98.0 1.112 1.134 0.022 8 0 no 0.237 0 0
2 43 GLU QG 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
2 44 GLN QB 53 no 100.0 100.0 0.116 0.116 0.000 10 0 no 0.000 0 0
2 44 GLN QE 203 no 100.0 0.0 0.000 0.025 0.025 2 2 no 0.297 0 0
2 45 LEU QB 31 no 60.0 36.2 0.174 0.480 0.306 14 0 yes 1.159 1 11
2 45 LEU QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 46 LYS QB 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 LYS QE 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 PRO QB 157 no 100.0 99.9 1.224 1.225 0.001 3 1 no 0.098 0 0
2 47 PRO QD 112 yes 100.0 91.3 0.348 0.381 0.033 5 0 no 0.431 0 0
2 47 PRO QG 83 no 100.0 92.0 5.850 6.362 0.512 8 1 yes 0.812 0 21
2 48 LEU QB 44 no 100.0 88.2 1.274 1.443 0.170 12 4 no 0.390 0 0
2 48 LEU QD 9 no 100.0 99.5 6.329 6.362 0.033 21 9 no 0.297 0 0
2 50 GLU QB 153 no 100.0 100.0 0.747 0.747 0.000 3 0 no 0.000 0 0
2 50 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 52 ILE QG 36 no 100.0 90.2 5.069 5.617 0.548 13 1 yes 0.623 0 21
2 53 ASN QB 90 no 100.0 91.1 2.500 2.744 0.244 7 0 no 0.926 0 5
2 54 GLN QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 PRO QB 173 no 100.0 98.6 1.996 2.024 0.028 2 0 no 0.496 0 0
2 57 GLY QA 111 yes 85.0 51.9 0.224 0.432 0.208 5 0 no 0.779 0 3
2 58 PHE QB 172 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.256 0 0
2 58 PHE QD 152 no 100.0 99.0 0.086 0.087 0.001 3 0 no 0.132 0 0
2 59 LEU QD 30 no 100.0 0.0 0.000 0.046 0.046 14 0 no 0.194 0 0
2 60 TRP QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
2 62 VAL QG 61 no 10.0 0.0 0.000 0.610 0.610 10 2 yes 1.820 4 7
2 65 GLU QG 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 SER QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
2 68 LYS QE 169 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.237 0 0
2 68 LYS QG 89 no 100.0 88.1 10.167 11.544 1.377 7 0 yes 1.167 2 38
2 69 ASN QB 82 yes 95.0 54.2 0.604 1.114 0.510 8 1 yes 0.778 0 20
2 70 HIS QB 92 no 100.0 86.9 3.292 3.789 0.497 7 1 no 0.000 0 0
2 71 GLU QB 48 no 85.0 19.9 0.208 1.046 0.837 11 2 yes 1.270 2 20
2 71 GLU QG 27 no 90.0 76.9 2.469 3.209 0.740 15 4 yes 2.002 5 12
2 73 GLY QA 14 no 100.0 97.7 4.447 4.552 0.105 18 3 no 0.956 0 2
2 76 TYR QD 88 no 80.0 76.8 9.655 12.564 2.909 8 4 yes 2.353 10 15
2 76 TYR QE 119 no 80.0 78.3 5.720 7.310 1.589 5 2 yes 2.284 10 14
2 77 LEU QB 17 no 90.0 72.5 0.026 0.036 0.010 17 3 no 0.341 0 0
2 77 LEU QD 7 no 100.0 100.0 11.827 11.827 0.000 24 8 no 0.046 0 0
2 78 PHE QB 110 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.096 0 0
2 78 PHE QD 18 yes 100.0 99.0 26.785 27.059 0.273 17 6 no 0.205 0 0
2 81 GLU QB 145 no 100.0 0.0 0.000 0.008 0.008 4 2 no 0.205 0 0
2 81 GLU QG 168 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
2 82 LYS QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 82 LYS QE 166 no 0.0 0.0 0.000 0.135 0.135 2 0 no 0.337 0 0
2 82 LYS QG 52 no 100.0 85.2 2.104 2.468 0.364 10 0 yes 0.731 0 12
2 85 LEU QB 76 no 100.0 88.9 1.511 1.699 0.188 8 0 no 0.398 0 0
2 87 TYR QB 127 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.097 0 0
2 87 TYR QD 211 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 87 TYR QE 210 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.006 0 0
2 88 LEU QB 60 no 100.0 92.0 1.465 1.592 0.127 10 2 no 0.311 0 0
2 88 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 90 LYS QB 34 no 100.0 85.0 4.360 5.132 0.771 14 2 yes 1.364 4 17
2 90 LYS QG 144 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.061 0 0
2 91 HIS QB 126 no 100.0 94.4 0.737 0.781 0.044 4 0 no 0.699 0 1
2 94 ARG QB 96 no 100.0 73.3 0.816 1.114 0.297 6 0 yes 0.849 0 13
2 94 ARG QG 209 no 100.0 100.0 1.188 1.188 0.000 1 0 no 0.031 0 0
2 95 LEU QB 202 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 95 LEU QD 1 no 100.0 90.2 21.158 23.444 2.287 42 9 yes 1.264 19 53
2 96 LYS QB 65 no 100.0 69.3 5.556 8.012 2.456 10 4 yes 0.961 0 23
2 96 LYS QD 141 no 100.0 96.2 0.453 0.471 0.018 4 1 no 0.196 0 0
2 96 LYS QG 59 no 100.0 97.0 5.970 6.155 0.184 10 2 no 0.792 0 4
2 97 ASN QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 98 LEU QB 151 no 100.0 94.6 0.761 0.804 0.043 3 0 no 0.257 0 0
2 98 LEU QD 42 no 100.0 98.9 4.180 4.228 0.048 12 3 no 0.275 0 0
2 99 GLY QA 50 no 100.0 95.3 0.937 0.983 0.046 11 4 no 0.275 0 0
2 100 VAL QG 86 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.067 0 0
2 101 GLU QB 75 no 100.0 99.6 3.190 3.202 0.012 8 0 no 0.199 0 0
2 101 GLU QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 102 GLU QB 103 no 100.0 99.3 0.417 0.420 0.003 6 1 no 0.130 0 0
2 103 VAL QG 67 no 100.0 0.0 0.000 0.830 0.830 10 6 no 0.177 0 0
2 104 VAL QG 95 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.157 0 0
2 106 LYS QB 47 no 100.0 99.8 1.572 1.575 0.004 11 2 no 0.204 0 0
2 107 VAL QG 26 no 100.0 100.0 0.946 0.946 0.000 15 4 no 0.039 0 0
2 108 PHE QB 56 no 95.0 90.7 1.539 1.696 0.157 10 1 yes 1.197 1 2
2 108 PHE QD 70 no 60.0 21.4 3.218 15.046 11.829 9 2 yes 4.123 32 48
2 110 VAL QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 112 GLU QB 163 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.131 0 0
2 113 PRO QB 162 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.564 0 1
2 113 PRO QD 161 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.126 0 0
2 114 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 114 LEU QD 74 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.181 0 0
2 116 GLN QB 46 no 45.0 21.8 0.119 0.545 0.426 11 0 yes 1.309 2 15
2 117 ILE QG 123 no 100.0 98.7 1.390 1.409 0.019 4 0 no 0.280 0 0
2 118 ASN QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
2 119 GLN QG 122 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.237 0 0
2 121 LYS QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 121 LYS QG 143 no 100.0 0.0 0.000 0.065 0.065 4 2 no 0.702 0 1
2 122 LEU QB 121 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.159 0 0
2 122 LEU QD 201 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.074 0 0
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