NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633438 |
6bqi   |
30375 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6bqi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 199
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 3.5
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 6.5
_Stereo_assign_list.Model_count 3
_Stereo_assign_list.Total_e_low_states 19.177
_Stereo_assign_list.Total_e_high_states 645.831
_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 ASP QB 84 no 100.0 96.4 0.123 0.127 0.005 6 0 no 0.064 0 0
1 4 ASP QB 110 no 100.0 88.2 0.386 0.438 0.051 5 1 no 0.292 0 0
1 6 GLU QG 67 no 100.0 88.3 1.247 1.411 0.165 7 0 no 0.640 0 1
1 7 GLN QB 179 no 66.7 100.0 0.030 0.030 0.000 2 2 no 0.000 0 0
1 7 GLN QE 30 no 66.7 89.5 0.840 0.938 0.099 12 3 yes 1.446 1 2
1 7 GLN QG 76 no 100.0 100.0 1.685 1.685 0.000 7 2 no 0.024 0 0
1 8 LEU QD 1 no 100.0 98.3 44.227 45.005 0.778 34 11 yes 0.761 0 3
1 10 GLU QB 83 no 100.0 96.7 2.676 2.769 0.093 6 0 no 0.524 0 1
1 11 GLU QB 81 no 66.7 99.0 2.090 2.112 0.022 7 5 no 0.000 0 0
1 11 GLU QG 94 no 100.0 80.2 1.001 1.247 0.247 6 3 no 0.572 0 1
1 12 LEU QB 137 no 100.0 100.0 0.040 0.040 0.000 4 2 no 0.309 0 0
1 12 LEU QD 10 no 100.0 95.5 10.026 10.498 0.472 21 9 no 0.693 0 2
1 13 GLU QB 155 no 100.0 100.0 0.487 0.487 0.000 3 1 no 0.000 0 0
1 13 GLU QG 40 no 100.0 99.0 5.364 5.419 0.055 10 2 no 0.228 0 0
1 15 VAL QG 73 no 100.0 94.6 3.761 3.977 0.215 7 1 no 0.536 0 1
1 16 GLU QB 59 no 100.0 96.7 1.769 1.829 0.059 8 1 no 0.350 0 0
1 16 GLU QG 130 no 100.0 86.7 3.045 3.513 0.468 4 0 yes 0.613 0 3
1 18 ILE QG 47 no 100.0 93.3 0.797 0.854 0.057 9 0 no 0.275 0 0
1 19 TYR QB 92 no 66.7 45.2 0.117 0.258 0.141 6 2 no 0.429 0 0
1 20 PRO QB 172 no 100.0 92.7 0.508 0.548 0.040 2 0 no 0.209 0 0
1 20 PRO QG 198 no 100.0 100.0 0.061 0.061 0.000 1 0 no 0.000 0 0
1 22 LEU QD 26 no 100.0 99.0 11.308 11.417 0.109 13 4 no 0.351 0 0
1 23 LEU QB 38 no 100.0 99.2 0.577 0.582 0.005 10 1 no 0.121 0 0
1 25 LYS QG 101 no 100.0 98.0 0.111 0.114 0.002 5 0 no 0.081 0 0
1 26 LYS QB 32 no 100.0 39.5 0.055 0.138 0.084 11 0 no 0.356 0 0
1 27 GLN QB 46 no 33.3 4.4 0.019 0.429 0.410 9 0 yes 0.789 0 2
1 27 GLN QG 100 no 100.0 84.3 0.370 0.439 0.069 5 0 no 0.299 0 0
1 28 GLU QB 129 no 100.0 64.6 0.081 0.126 0.045 4 0 no 0.360 0 0
1 29 ASP QB 135 no 33.3 63.7 0.327 0.512 0.186 4 1 no 0.693 0 1
1 30 GLY QA 178 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 SER QB 109 no 100.0 95.0 1.162 1.223 0.061 5 1 no 0.219 0 0
1 32 ILE QG 177 no 100.0 100.0 0.213 0.213 0.000 2 1 no 0.000 0 0
1 34 VAL QG 45 no 100.0 98.0 5.335 5.443 0.109 9 0 no 0.361 0 0
1 35 VAL QG 22 no 100.0 99.8 13.939 13.966 0.027 14 2 no 0.152 0 0
1 37 VAL QG 14 no 100.0 99.3 17.048 17.160 0.112 18 3 no 0.388 0 0
1 41 GLU QB 128 no 33.3 63.0 0.005 0.008 0.003 4 0 no 0.080 0 0
1 42 TYR QB 176 no 33.3 98.9 0.913 0.923 0.010 2 1 no 0.173 0 0
1 43 MET QB 197 no 100.0 100.0 0.058 0.058 0.000 1 0 no 0.000 0 0
1 43 MET QG 37 no 100.0 60.6 0.016 0.027 0.011 10 1 no 0.179 0 0
1 45 LEU QB 53 no 100.0 99.4 0.605 0.608 0.004 9 5 no 0.098 0 0
1 45 LEU QD 18 no 100.0 97.9 7.466 7.627 0.161 17 5 no 0.387 0 0
1 46 GLN QG 99 no 100.0 99.0 2.248 2.270 0.022 5 0 no 0.186 0 0
1 47 ILE QG 108 no 100.0 99.8 0.604 0.605 0.001 5 1 no 0.054 0 0
1 48 SER QB 20 no 100.0 90.3 1.708 1.893 0.184 16 6 no 0.514 0 1
1 49 PHE QD 24 no 100.0 99.3 72.390 72.868 0.478 13 1 yes 0.697 0 3
1 50 PRO QB 88 no 100.0 99.5 2.135 2.145 0.010 6 1 no 0.143 0 0
1 50 PRO QG 127 no 100.0 87.2 0.750 0.860 0.110 4 0 no 0.415 0 0
1 52 HIS QB 157 no 100.0 100.0 0.322 0.322 0.000 3 2 no 0.000 0 0
1 53 TYR QB 80 no 66.7 100.0 0.063 0.063 0.000 7 4 no 0.000 0 0
1 54 PRO QD 156 no 100.0 77.0 0.261 0.339 0.078 3 2 no 0.178 0 0
1 56 GLU QB 196 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 GLU QB 134 no 66.7 95.3 0.735 0.771 0.036 4 1 no 0.329 0 0
1 57 GLU QG 126 no 100.0 96.6 1.757 1.819 0.062 4 0 no 0.309 0 0
1 60 ASN QB 31 no 100.0 93.8 2.199 2.343 0.144 12 4 no 0.330 0 0
1 61 VAL QG 7 no 100.0 97.6 8.182 8.384 0.202 23 7 no 0.411 0 0
1 62 ILE QG 72 no 100.0 99.9 0.618 0.619 0.001 7 1 no 0.041 0 0
1 63 GLU QB 82 no 66.7 23.5 0.016 0.067 0.051 6 0 no 0.313 0 0
1 64 VAL QG 13 no 100.0 97.2 11.216 11.534 0.318 19 6 no 0.463 0 0
1 65 GLY QA 66 yes 100.0 100.0 0.185 0.185 0.000 7 0 no 0.000 0 0
1 66 VAL QG 17 no 100.0 99.5 12.197 12.255 0.058 17 3 no 0.275 0 0
1 67 CYS QB 34 no 100.0 99.5 3.798 3.816 0.018 11 2 no 0.164 0 0
1 69 SER QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 195 no 33.3 92.2 0.185 0.200 0.016 1 0 no 0.153 0 0
1 73 ARG QB 170 no 33.3 65.9 0.008 0.012 0.004 2 0 no 0.087 0 0
1 73 ARG QD 169 no 66.7 70.7 0.254 0.359 0.105 2 0 no 0.557 0 1
1 74 ASP QB 87 no 100.0 99.0 0.750 0.757 0.008 6 1 no 0.097 0 0
1 75 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 75 LEU QD 78 no 100.0 99.9 3.440 3.443 0.003 7 3 no 0.088 0 0
1 76 TYR QB 86 no 100.0 92.8 1.374 1.480 0.106 6 1 no 0.271 0 0
1 77 ASP QB 150 no 100.0 100.0 0.035 0.035 0.000 3 0 no 0.232 0 0
1 79 LYS QB 136 no 100.0 100.0 0.066 0.066 0.000 4 2 no 0.006 0 0
1 79 LYS QG 49 no 100.0 97.4 0.284 0.292 0.008 9 2 no 0.147 0 0
1 80 TYR QB 154 no 33.3 100.0 0.003 0.003 0.000 3 1 no 0.000 0 0
1 81 LEU QB 153 no 100.0 90.3 0.491 0.544 0.053 3 1 no 0.289 0 0
1 81 LEU QD 133 no 100.0 100.0 0.851 0.851 0.000 4 1 no 0.000 0 0
1 82 GLN QB 44 no 100.0 96.5 1.747 1.810 0.063 9 0 no 0.327 0 0
1 82 GLN QG 64 no 100.0 80.0 0.986 1.233 0.246 8 3 no 0.474 0 0
1 83 HIS QB 71 no 100.0 99.6 2.413 2.423 0.010 7 1 no 0.125 0 0
1 84 LEU QD 91 no 100.0 98.2 4.670 4.754 0.083 6 2 no 0.317 0 0
1 85 PHE QB 35 no 100.0 91.2 0.781 0.856 0.075 11 5 no 0.291 0 0
1 86 GLN QB 175 no 66.7 94.8 0.075 0.079 0.004 2 1 no 0.111 0 0
1 86 GLN QG 194 no 33.3 99.6 0.437 0.439 0.002 1 0 no 0.072 0 0
1 88 VAL QG 25 no 100.0 98.9 3.158 3.193 0.036 13 2 no 0.249 0 0
1 89 MET QB 152 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 91 SER QB 174 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 92 VAL QG 6 no 100.0 75.8 5.329 7.027 1.698 24 3 yes 1.507 3 4
1 93 PHE QB 98 no 100.0 68.8 0.439 0.638 0.199 5 0 no 0.608 0 1
1 95 ARG QB 70 no 66.7 63.4 0.928 1.465 0.536 7 1 no 0.994 0 2
1 96 GLY QA 173 no 33.3 11.0 0.042 0.381 0.339 2 1 no 0.994 0 1
1 97 SER QB 125 no 66.7 93.1 0.434 0.466 0.032 4 0 no 0.204 0 0
1 98 VAL QG 12 no 100.0 97.6 15.842 16.238 0.396 20 9 yes 0.622 0 2
1 99 CYS QB 114 no 66.7 91.5 3.759 4.108 0.349 5 3 no 0.350 0 0
1 100 LEU QB 48 no 100.0 98.6 1.109 1.125 0.016 9 2 no 0.188 0 0
1 100 LEU QD 9 no 100.0 96.8 19.477 20.130 0.653 21 6 yes 0.647 0 4
1 101 PHE QB 75 no 100.0 91.4 5.287 5.781 0.494 7 2 yes 0.706 0 3
1 102 ASP QB 132 no 66.7 51.2 0.077 0.151 0.074 4 1 no 0.426 0 0
1 104 LEU QD 15 no 100.0 94.8 3.177 3.353 0.176 17 1 no 0.371 0 0
1 106 GLU QB 151 no 100.0 96.9 0.973 1.004 0.031 3 1 no 0.215 0 0
1 107 LEU QB 52 no 66.7 83.8 0.446 0.533 0.087 9 4 no 0.291 0 0
1 107 LEU QD 2 no 100.0 99.3 29.378 29.589 0.212 33 12 no 0.387 0 0
1 108 ASP QB 107 no 100.0 100.0 0.044 0.044 0.000 5 1 no 0.258 0 0
1 110 VAL QG 69 no 100.0 99.9 6.227 6.231 0.004 7 1 no 0.105 0 0
1 111 LEU QD 85 no 100.0 98.2 2.335 2.379 0.043 6 1 no 0.276 0 0
1 112 TYR QB 193 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 GLU QB 168 no 100.0 95.8 0.224 0.234 0.010 2 0 no 0.171 0 0
1 117 GLU QB 124 no 100.0 92.7 0.512 0.552 0.040 4 0 no 0.241 0 0
1 118 GLU QB 167 no 100.0 99.6 1.075 1.078 0.004 2 0 no 0.106 0 0
1 121 PRO QB 149 no 100.0 91.4 0.179 0.196 0.017 3 0 no 0.225 0 0
1 121 PRO QD 166 no 33.3 78.2 0.141 0.180 0.039 2 0 no 0.336 0 0
1 125 SER QB 165 no 66.7 99.1 0.078 0.078 0.001 2 0 no 0.045 0 0
1 126 ASP QB 97 no 33.3 95.6 0.170 0.178 0.008 5 0 no 0.101 0 0
1 128 PRO QB 199 no 33.3 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 128 PRO QD 113 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.053 0 0
1 128 PRO QG 63 no 66.7 9.4 0.025 0.264 0.240 8 3 no 0.465 0 0
1 130 ASP QB 93 no 100.0 89.8 0.438 0.487 0.049 6 3 no 0.200 0 0
1 131 PRO QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PRO QD 77 no 66.7 62.3 0.029 0.047 0.018 7 3 no 0.200 0 0
1 131 PRO QG 192 yes 100.0 100.0 0.293 0.293 0.000 1 0 no 0.000 0 0
1 132 PHE QB 106 no 100.0 83.4 1.386 1.662 0.276 5 1 yes 0.588 0 2
1 133 GLU QB 148 no 100.0 100.0 0.114 0.114 0.000 3 0 no 0.000 0 0
1 134 GLY QA 68 no 100.0 91.8 2.545 2.773 0.228 7 1 no 0.484 0 0
1 135 TRP QB 147 yes 100.0 69.0 0.391 0.567 0.176 3 0 no 0.648 0 1
1 138 SER QB 146 no 100.0 92.6 1.229 1.327 0.098 3 0 no 0.290 0 0
1 140 PRO QB 191 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 143 ASP QB 96 no 66.7 99.8 1.225 1.227 0.003 5 0 no 0.088 0 0
1 145 GLY QA 145 no 100.0 100.0 0.011 0.011 0.000 3 0 no 0.183 0 0
1 148 PHE QB 190 no 100.0 100.0 0.073 0.073 0.000 1 0 no 0.386 0 0
1 148 PHE QD 95 no 100.0 100.0 10.260 10.263 0.003 5 0 no 0.099 0 0
1 149 MET QB 123 no 100.0 63.3 0.034 0.054 0.020 4 0 no 0.180 0 0
1 151 PHE QB 51 no 100.0 86.1 1.503 1.746 0.243 9 4 no 0.535 0 1
1 151 PHE QD 42 no 100.0 98.2 18.657 18.994 0.337 10 3 no 0.465 0 0
1 151 PHE QE 54 no 100.0 99.7 27.795 27.878 0.082 9 6 no 0.395 0 0
1 154 HIS QB 105 yes 100.0 78.9 0.134 0.170 0.036 5 1 no 0.245 0 0
1 155 VAL QG 4 no 100.0 98.0 21.260 21.703 0.443 26 2 no 0.453 0 0
1 157 SER QB 65 no 33.3 64.6 0.243 0.375 0.133 7 0 no 0.630 0 1
1 158 GLU QG 29 no 100.0 74.0 0.106 0.143 0.037 12 2 no 0.185 0 0
1 159 GLU QB 122 no 100.0 99.6 0.321 0.322 0.001 4 0 no 0.056 0 0
1 160 GLN QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 PHE QB 57 no 100.0 99.1 0.209 0.211 0.002 8 0 no 0.069 0 0
1 164 MET QB 74 no 100.0 92.7 2.570 2.774 0.204 7 2 no 0.416 0 0
1 165 LEU QD 27 no 100.0 99.0 10.589 10.700 0.111 12 0 no 0.330 0 0
1 166 ASP QB 56 no 100.0 50.0 0.899 1.798 0.899 8 0 yes 0.766 0 4
1 168 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 168 LEU QD 3 no 100.0 97.4 23.869 24.494 0.625 29 10 yes 0.583 0 4
1 171 ASP QB 79 no 100.0 96.5 2.645 2.742 0.097 7 4 no 0.272 0 0
1 173 LYS QG 60 no 33.3 7.9 0.002 0.031 0.029 8 2 no 0.272 0 0
1 174 MET QB 112 yes 100.0 100.0 0.175 0.175 0.000 5 2 no 0.000 0 0
1 174 MET QG 189 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 176 LYS QB 144 no 100.0 100.0 0.181 0.181 0.000 3 0 no 0.000 0 0
1 176 LYS QG 36 no 100.0 67.7 0.440 0.649 0.210 10 0 no 0.507 0 1
1 178 ASN QB 162 no 66.7 100.0 0.451 0.451 0.000 2 0 no 0.014 0 0
1 179 HIS QB 188 no 66.7 100.0 0.067 0.067 0.000 1 0 no 0.000 0 0
1 180 VAL QG 28 no 100.0 98.9 5.909 5.973 0.064 12 2 no 0.245 0 0
1 181 MET QB 120 no 100.0 97.5 1.066 1.094 0.027 4 0 no 0.190 0 0
1 182 SER QB 111 no 33.3 100.0 0.024 0.024 0.000 5 2 no 0.000 0 0
1 184 TRP QB 143 no 100.0 100.0 0.111 0.111 0.000 3 0 no 0.000 0 0
1 185 ARG QB 161 no 33.3 93.5 0.812 0.869 0.057 2 0 no 0.401 0 0
1 185 ARG QG 142 no 66.7 95.9 2.130 2.221 0.091 3 0 no 0.391 0 0
1 187 LYS QB 62 no 33.3 59.8 0.075 0.126 0.051 8 3 no 0.233 0 0
1 187 LYS QD 41 no 100.0 79.9 0.531 0.664 0.133 10 3 no 0.379 0 0
1 188 GLN QB 58 no 100.0 80.4 0.602 0.749 0.147 8 1 no 0.555 0 1
1 190 GLY QA 141 no 66.7 69.6 0.051 0.073 0.022 3 0 no 0.256 0 0
1 191 SER QB 23 no 100.0 97.6 0.778 0.797 0.019 13 1 no 0.154 0 0
1 195 TYR QB 90 no 66.7 98.9 0.557 0.563 0.006 6 2 no 0.122 0 0
1 198 SER QB 187 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 199 ASP QB 186 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 200 ASP QB 119 no 66.7 94.7 0.286 0.302 0.016 4 0 no 0.202 0 0
1 202 GLY QA 185 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 208 SER QB 140 no 100.0 97.9 0.072 0.074 0.002 3 0 no 0.064 0 0
1 211 LEU QB 104 yes 100.0 78.4 0.157 0.200 0.043 5 1 no 0.230 0 0
1 211 LEU QD 21 no 100.0 97.9 6.710 6.857 0.146 14 1 no 0.436 0 0
1 212 HIS QB 184 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 213 LEU QB 89 no 100.0 85.4 1.323 1.550 0.227 6 2 no 0.524 0 1
1 213 LEU QD 39 no 100.0 97.5 5.178 5.313 0.135 10 2 no 0.342 0 0
1 217 MET QB 160 no 100.0 100.0 0.251 0.251 0.000 2 0 no 0.000 0 0
1 218 ASP QB 131 no 66.7 83.5 0.066 0.079 0.013 4 1 no 0.467 0 0
1 219 VAL QG 16 no 100.0 99.2 20.419 20.573 0.154 17 2 no 0.467 0 0
1 220 TRP QB 103 no 33.3 40.8 0.200 0.490 0.290 5 1 yes 0.767 0 2
1 221 ASN QD 102 no 66.7 64.0 0.010 0.016 0.006 5 1 no 0.218 0 0
1 222 VAL QG 11 no 100.0 99.4 14.530 14.621 0.091 20 0 no 0.225 0 0
1 223 ILE QG 139 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.027 0 0
1 224 VAL QG 19 no 100.0 98.9 17.227 17.424 0.197 16 1 no 0.423 0 0
1 225 VAL QG 8 no 100.0 98.5 6.479 6.577 0.098 22 7 no 0.352 0 0
1 226 VAL QG 55 no 100.0 99.5 3.979 4.000 0.021 8 0 no 0.148 0 0
1 234 HIS QB 159 no 100.0 97.8 0.833 0.851 0.019 2 0 no 0.170 0 0
1 235 ILE QG 183 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.123 0 0
1 239 ARG QB 182 no 100.0 100.0 0.022 0.022 0.000 1 0 no 0.197 0 0
1 240 PHE QB 118 yes 100.0 98.8 0.116 0.117 0.001 4 0 no 0.064 0 0
1 241 LYS QB 117 no 100.0 98.6 1.397 1.417 0.020 4 0 no 0.241 0 0
1 244 ASN QB 43 no 66.7 29.2 0.009 0.030 0.022 9 0 no 0.254 0 0
1 244 ASN QD 116 no 100.0 99.7 0.112 0.112 0.000 4 0 no 0.033 0 0
1 245 SER QB 181 no 66.7 81.3 0.040 0.049 0.009 1 0 no 0.166 0 0
1 249 GLU QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 249 GLU QG 138 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.075 0 0
1 251 VAL QG 5 no 100.0 99.9 15.607 15.617 0.011 26 3 no 0.107 0 0
1 252 VAL QG 33 no 100.0 99.8 4.574 4.585 0.011 11 1 no 0.140 0 0
1 255 GLY QA 180 no 100.0 100.0 0.036 0.036 0.000 1 0 no 0.230 0 0
1 256 PHE QB 50 no 100.0 99.8 2.961 2.967 0.006 9 3 no 0.098 0 0
1 258 SER QB 115 no 100.0 99.8 0.275 0.275 0.000 4 0 no 0.038 0 0
stop_
save_
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