NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655993 |
6u1o   |
30375 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6u1o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 199
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 3.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.5
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 7.288
_Stereo_assign_list.Total_e_high_states 585.136
_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 83.3 80.1 0.114 0.143 0.028 6 0 no 0.251 0 0
1 4 ASP QB 110 no 83.3 75.5 0.235 0.311 0.076 5 1 no 0.356 0 0
1 6 GLU QG 67 no 100.0 91.7 0.985 1.073 0.089 7 0 no 0.664 0 2
1 7 GLN QB 179 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 7 GLN QE 30 yes 83.3 62.6 0.246 0.392 0.147 12 3 no 0.402 0 0
1 7 GLN QG 76 no 100.0 99.8 2.800 2.805 0.005 7 2 no 0.132 0 0
1 8 LEU QD 1 no 100.0 99.5 33.969 34.132 0.163 34 11 no 0.477 0 0
1 10 GLU QB 83 no 100.0 99.7 2.189 2.196 0.008 6 0 no 0.145 0 0
1 11 GLU QB 81 no 50.0 99.7 0.089 0.089 0.000 7 5 no 0.051 0 0
1 11 GLU QG 94 no 25.0 37.9 0.024 0.064 0.040 6 3 no 0.581 0 1
1 12 LEU QB 137 no 100.0 100.0 0.004 0.004 0.000 4 2 no 0.205 0 0
1 12 LEU QD 10 no 100.0 98.4 7.698 7.822 0.123 21 9 no 0.428 0 0
1 13 GLU QB 155 no 100.0 100.0 0.610 0.610 0.000 3 1 no 0.000 0 0
1 13 GLU QG 40 no 100.0 99.6 4.068 4.082 0.014 10 2 no 0.198 0 0
1 15 VAL QG 73 no 100.0 94.4 2.705 2.865 0.160 7 1 no 0.542 0 2
1 16 GLU QB 59 no 58.3 42.8 0.063 0.147 0.084 8 1 no 0.650 0 1
1 16 GLU QG 130 no 100.0 95.2 3.135 3.292 0.157 4 0 no 0.471 0 0
1 18 ILE QG 47 no 100.0 98.3 0.439 0.447 0.008 9 0 no 0.134 0 0
1 19 TYR QB 92 no 58.3 81.7 0.239 0.293 0.054 6 2 no 0.397 0 0
1 20 PRO QB 172 no 41.7 93.8 0.105 0.112 0.007 2 0 no 0.208 0 0
1 20 PRO QG 198 no 41.7 100.0 0.063 0.063 0.000 1 0 no 0.000 0 0
1 22 LEU QD 26 no 100.0 99.6 5.689 5.713 0.024 13 4 no 0.286 0 0
1 23 LEU QB 38 no 91.7 97.5 0.159 0.163 0.004 10 1 no 0.116 0 0
1 25 LYS QG 101 no 91.7 99.0 0.700 0.707 0.007 5 0 no 0.228 0 0
1 26 LYS QB 32 no 100.0 62.1 0.042 0.067 0.026 11 0 no 0.382 0 0
1 27 GLN QB 46 no 100.0 86.5 0.383 0.443 0.060 9 0 no 0.407 0 0
1 27 GLN QG 100 no 91.7 75.5 0.074 0.098 0.024 5 0 no 0.266 0 0
1 28 GLU QB 129 no 100.0 93.8 0.013 0.014 0.001 4 0 no 0.065 0 0
1 29 ASP QB 135 no 75.0 93.5 0.385 0.411 0.027 4 1 no 0.406 0 0
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 83.3 92.1 0.422 0.459 0.036 5 1 no 0.328 0 0
1 32 ILE QG 177 no 100.0 100.0 0.072 0.072 0.000 2 1 no 0.000 0 0
1 34 VAL QG 45 no 100.0 99.4 3.488 3.507 0.019 9 0 no 0.259 0 0
1 35 VAL QG 22 no 100.0 99.9 15.656 15.673 0.017 14 2 no 0.177 0 0
1 37 VAL QG 14 no 100.0 99.5 11.978 12.039 0.061 18 3 no 0.402 0 0
1 41 GLU QB 128 no 41.7 78.7 0.007 0.009 0.002 4 0 no 0.129 0 0
1 42 TYR QB 176 no 16.7 99.7 0.216 0.216 0.001 2 1 no 0.088 0 0
1 43 MET QB 197 no 83.3 97.2 0.217 0.223 0.006 1 0 no 0.218 0 0
1 43 MET QG 37 no 25.0 40.6 0.007 0.018 0.011 10 1 no 0.181 0 0
1 45 LEU QB 53 no 100.0 100.0 0.436 0.436 0.000 9 5 no 0.006 0 0
1 45 LEU QD 18 no 100.0 99.8 12.243 12.267 0.024 17 5 no 0.231 0 0
1 46 GLN QG 99 no 58.3 97.4 0.962 0.987 0.025 5 0 no 0.293 0 0
1 47 ILE QG 108 no 100.0 99.9 0.647 0.648 0.001 5 1 no 0.055 0 0
1 48 SER QB 20 no 100.0 95.2 2.235 2.349 0.113 16 6 no 0.404 0 0
1 49 PHE QD 24 no 100.0 99.9 59.609 59.660 0.051 13 1 no 0.346 0 0
1 50 PRO QB 88 no 100.0 100.0 1.754 1.754 0.000 6 1 no 0.003 0 0
1 50 PRO QG 127 no 100.0 95.9 0.513 0.534 0.022 4 0 no 0.300 0 0
1 52 HIS QB 157 no 66.7 100.0 0.118 0.118 0.000 3 2 no 0.000 0 0
1 53 TYR QB 80 no 100.0 99.4 0.342 0.344 0.002 7 4 no 0.106 0 0
1 54 PRO QD 156 no 100.0 89.1 0.236 0.265 0.029 3 2 no 0.315 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 83.3 100.0 1.891 1.891 0.000 4 1 no 0.045 0 0
1 57 GLU QG 126 no 100.0 96.6 2.684 2.779 0.095 4 0 no 0.589 0 2
1 60 ASN QB 31 no 100.0 96.1 1.710 1.780 0.070 12 4 no 0.334 0 0
1 61 VAL QG 7 no 100.0 99.0 8.150 8.231 0.081 23 7 no 0.511 0 1
1 62 ILE QG 72 no 100.0 99.9 0.889 0.889 0.001 7 1 no 0.068 0 0
1 63 GLU QB 82 no 91.7 63.2 0.015 0.024 0.009 6 0 no 0.195 0 0
1 64 VAL QG 13 no 100.0 98.5 10.881 11.050 0.169 19 6 no 0.510 0 1
1 65 GLY QA 66 no 100.0 100.0 0.075 0.075 0.000 7 0 no 0.334 0 0
1 66 VAL QG 17 no 100.0 99.9 14.556 14.565 0.009 17 3 no 0.237 0 0
1 67 CYS QB 34 no 100.0 99.2 4.866 4.905 0.040 11 2 no 0.343 0 0
1 69 SER QB 171 no 8.3 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 195 no 58.3 99.9 0.201 0.201 0.000 1 0 no 0.034 0 0
1 73 ARG QB 170 no 16.7 55.9 0.002 0.003 0.001 2 0 no 0.087 0 0
1 73 ARG QD 169 no 100.0 91.2 0.338 0.370 0.032 2 0 no 0.377 0 0
1 74 ASP QB 87 no 91.7 97.1 0.682 0.702 0.021 6 1 no 0.227 0 0
1 75 LEU QB 61 no 100.0 100.0 0.001 0.001 0.000 8 2 no 0.119 0 0
1 75 LEU QD 78 no 100.0 99.6 1.746 1.753 0.007 7 3 no 0.227 0 0
1 76 TYR QB 86 no 100.0 98.5 1.359 1.380 0.021 6 1 no 0.274 0 0
1 77 ASP QB 150 no 16.7 100.0 0.014 0.014 0.000 3 0 no 0.000 0 0
1 79 LYS QB 136 no 91.7 84.3 0.161 0.191 0.030 4 2 no 0.327 0 0
1 79 LYS QG 49 no 66.7 87.1 0.022 0.025 0.003 9 2 no 0.087 0 0
1 80 TYR QB 154 no 66.7 100.0 0.245 0.245 0.000 3 1 no 0.032 0 0
1 81 LEU QB 153 no 100.0 97.1 0.273 0.281 0.008 3 1 no 0.146 0 0
1 81 LEU QD 133 no 91.7 99.9 2.682 2.685 0.003 4 1 no 0.193 0 0
1 82 GLN QB 44 no 100.0 98.1 3.838 3.912 0.074 9 0 no 0.409 0 0
1 82 GLN QG 64 no 91.7 92.6 1.203 1.300 0.097 8 3 no 0.592 0 2
1 83 HIS QB 71 no 100.0 99.7 2.083 2.090 0.007 7 1 no 0.211 0 0
1 84 LEU QD 91 no 100.0 99.3 8.859 8.920 0.060 6 2 no 0.355 0 0
1 85 PHE QB 35 no 91.7 92.8 0.526 0.566 0.041 11 5 no 0.338 0 0
1 86 GLN QB 175 no 83.3 99.9 0.077 0.077 0.000 2 1 no 0.035 0 0
1 86 GLN QG 194 no 58.3 99.7 0.481 0.483 0.001 1 0 no 0.117 0 0
1 88 VAL QG 25 no 100.0 96.9 4.622 4.772 0.150 13 2 no 0.565 0 2
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 8.3 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 92 VAL QG 6 no 100.0 93.2 4.858 5.212 0.355 24 3 yes 0.743 0 8
1 93 PHE QB 98 no 91.7 98.0 0.513 0.523 0.010 5 0 no 0.290 0 0
1 95 ARG QB 70 yes 91.7 56.7 0.242 0.426 0.185 7 1 no 0.716 0 4
1 96 GLY QA 173 no 83.3 84.9 0.049 0.058 0.009 2 1 no 0.315 0 0
1 97 SER QB 125 no 66.7 96.3 0.888 0.922 0.034 4 0 no 0.472 0 0
1 98 VAL QG 12 no 100.0 99.6 12.643 12.694 0.052 20 9 no 0.315 0 0
1 99 CYS QB 114 no 100.0 94.6 1.502 1.588 0.086 5 3 no 0.278 0 0
1 100 LEU QB 48 no 100.0 98.3 0.279 0.284 0.005 9 2 no 0.189 0 0
1 100 LEU QD 9 no 100.0 99.6 24.191 24.290 0.099 21 6 no 0.428 0 0
1 101 PHE QB 75 no 100.0 98.3 1.998 2.032 0.034 7 2 no 0.181 0 0
1 102 ASP QB 132 no 33.3 0.2 0.000 0.034 0.034 4 1 no 0.409 0 0
1 104 LEU QD 15 no 100.0 99.6 7.265 7.296 0.031 17 1 no 0.173 0 0
1 106 GLU QB 151 no 100.0 98.9 1.049 1.060 0.012 3 1 no 0.219 0 0
1 107 LEU QB 52 no 41.7 77.8 0.085 0.109 0.024 9 4 no 0.238 0 0
1 107 LEU QD 2 no 100.0 99.8 26.024 26.076 0.051 33 12 no 0.287 0 0
1 108 ASP QB 107 no 100.0 100.0 0.007 0.007 0.000 5 1 no 0.209 0 0
1 110 VAL QG 69 no 100.0 100.0 6.202 6.203 0.000 7 1 no 0.035 0 0
1 111 LEU QD 85 no 75.0 99.7 0.111 0.112 0.000 6 1 no 0.043 0 0
1 112 TYR QB 193 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.012 0 0
1 116 GLU QB 168 no 58.3 98.4 0.202 0.205 0.003 2 0 no 0.158 0 0
1 117 GLU QB 124 no 100.0 97.1 1.147 1.180 0.034 4 0 no 0.249 0 0
1 118 GLU QB 167 no 91.7 98.1 1.984 2.023 0.039 2 0 no 0.511 0 1
1 121 PRO QB 149 no 91.7 97.6 0.520 0.533 0.013 3 0 no 0.226 0 0
1 121 PRO QD 166 no 25.0 75.7 0.113 0.150 0.036 2 0 no 0.277 0 0
1 125 SER QB 165 no 75.0 92.5 0.214 0.231 0.017 2 0 no 0.306 0 0
1 126 ASP QB 97 no 50.0 79.7 0.125 0.156 0.032 5 0 no 0.355 0 0
1 128 PRO QB 199 no 100.0 100.0 0.003 0.003 0.000 1 1 no 0.146 0 0
1 128 PRO QD 113 no 100.0 97.5 0.002 0.002 0.000 5 2 no 0.114 0 0
1 128 PRO QG 63 no 58.3 44.6 0.167 0.374 0.207 8 3 no 0.470 0 0
1 130 ASP QB 93 no 100.0 89.2 0.188 0.211 0.023 6 3 no 0.226 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 83.3 94.7 0.013 0.014 0.001 7 3 no 0.224 0 0
1 131 PRO QG 192 no 75.0 3.6 0.003 0.095 0.091 1 0 no 0.394 0 0
1 132 PHE QB 106 no 100.0 98.6 1.844 1.871 0.027 5 1 no 0.239 0 0
1 133 GLU QB 148 no 100.0 100.0 0.071 0.071 0.000 3 0 no 0.000 0 0
1 134 GLY QA 68 no 100.0 99.5 4.777 4.801 0.024 7 1 no 0.246 0 0
1 135 TRP QB 147 yes 100.0 94.4 0.127 0.134 0.008 3 0 no 0.229 0 0
1 138 SER QB 146 no 100.0 100.0 0.017 0.017 0.000 3 0 no 0.190 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 100.0 100.0 1.806 1.806 0.000 5 0 no 0.000 0 0
1 145 GLY QA 145 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.132 0 0
1 148 PHE QB 190 no 16.7 75.0 0.206 0.275 0.069 1 0 no 0.475 0 0
1 148 PHE QD 95 no 100.0 99.6 7.121 7.151 0.030 5 0 no 0.480 0 0
1 149 MET QB 123 no 58.3 39.7 0.004 0.009 0.005 4 0 no 0.239 0 0
1 151 PHE QB 51 no 100.0 89.0 1.758 1.977 0.218 9 4 no 0.505 0 1
1 151 PHE QD 42 no 100.0 99.0 17.511 17.693 0.182 10 3 no 0.470 0 0
1 151 PHE QE 54 no 100.0 99.9 28.752 28.774 0.022 9 6 no 0.165 0 0
1 154 HIS QB 105 yes 100.0 91.6 0.153 0.167 0.014 5 1 no 0.183 0 0
1 155 VAL QG 4 no 100.0 98.5 18.569 18.845 0.276 26 2 no 0.315 0 0
1 157 SER QB 65 no 58.3 97.9 0.014 0.015 0.000 7 0 no 0.060 0 0
1 158 GLU QG 29 no 58.3 50.2 0.045 0.091 0.045 12 2 no 0.358 0 0
1 159 GLU QB 122 no 100.0 96.7 0.309 0.319 0.010 4 0 no 0.271 0 0
1 160 GLN QB 163 no 8.3 94.8 0.098 0.103 0.005 2 0 no 0.142 0 0
1 162 PHE QB 57 no 91.7 86.1 0.076 0.089 0.012 8 0 no 0.248 0 0
1 164 MET QB 74 no 100.0 98.2 1.798 1.831 0.033 7 2 no 0.379 0 0
1 165 LEU QD 27 no 100.0 99.7 13.982 14.021 0.039 12 0 no 0.242 0 0
1 166 ASP QB 56 yes 100.0 92.1 0.508 0.552 0.043 8 0 no 0.231 0 0
1 168 LEU QB 121 no 75.0 10.8 0.001 0.013 0.012 4 0 no 0.386 0 0
1 168 LEU QD 3 no 100.0 99.6 17.385 17.463 0.079 29 10 no 0.260 0 0
1 171 ASP QB 79 no 100.0 97.5 2.039 2.091 0.053 7 4 no 0.323 0 0
1 173 LYS QG 60 no 41.7 32.8 0.011 0.034 0.023 8 2 no 0.323 0 0
1 174 MET QB 112 no 50.0 69.6 0.069 0.100 0.030 5 2 no 0.307 0 0
1 174 MET QG 189 no 58.3 100.0 0.068 0.068 0.000 1 0 no 0.000 0 0
1 176 LYS QB 144 no 100.0 96.5 0.552 0.572 0.020 3 0 no 0.371 0 0
1 176 LYS QG 36 no 66.7 88.7 0.929 1.047 0.118 10 0 no 0.557 0 1
1 178 ASN QB 162 no 25.0 99.8 0.520 0.521 0.001 2 0 no 0.078 0 0
1 179 HIS QB 188 no 50.0 99.6 0.340 0.341 0.001 1 0 no 0.115 0 0
1 180 VAL QG 28 no 100.0 99.4 6.465 6.502 0.037 12 2 no 0.258 0 0
1 181 MET QB 120 no 100.0 98.6 0.809 0.820 0.011 4 0 no 0.203 0 0
1 182 SER QB 111 no 25.0 90.0 0.083 0.092 0.009 5 2 no 0.183 0 0
1 184 TRP QB 143 no 75.0 94.8 0.102 0.107 0.006 3 0 no 0.259 0 0
1 185 ARG QB 161 no 8.3 84.0 0.217 0.258 0.041 2 0 no 0.652 0 1
1 185 ARG QG 142 no 75.0 98.6 2.039 2.069 0.029 3 0 no 0.327 0 0
1 187 LYS QB 62 no 66.7 55.5 0.305 0.550 0.245 8 3 no 0.348 0 0
1 187 LYS QD 41 no 91.7 71.2 0.214 0.300 0.087 10 3 no 0.567 0 1
1 188 GLN QB 58 no 100.0 93.8 0.728 0.777 0.048 8 1 no 0.375 0 0
1 190 GLY QA 141 no 75.0 75.9 0.031 0.041 0.010 3 0 no 0.217 0 0
1 191 SER QB 23 no 91.7 98.9 0.191 0.193 0.002 13 1 no 0.059 0 0
1 195 TYR QB 90 no 91.7 97.4 0.307 0.316 0.008 6 2 no 0.195 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 83.3 64.8 0.045 0.069 0.024 4 0 no 0.341 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 66.7 80.2 0.068 0.085 0.017 3 0 no 0.278 0 0
1 211 LEU QB 104 no 100.0 93.3 0.051 0.055 0.004 5 1 no 0.243 0 0
1 211 LEU QD 21 no 100.0 99.6 5.644 5.664 0.020 14 1 no 0.261 0 0
1 212 HIS QB 184 no 16.7 95.2 0.267 0.280 0.013 1 0 no 0.398 0 0
1 213 LEU QB 89 no 100.0 93.1 0.574 0.616 0.043 6 2 no 0.554 0 1
1 213 LEU QD 39 no 100.0 98.1 5.274 5.378 0.104 10 2 no 0.412 0 0
1 217 MET QB 160 no 100.0 94.3 0.269 0.286 0.016 2 0 no 0.319 0 0
1 218 ASP QB 131 no 100.0 99.0 0.024 0.024 0.000 4 1 no 0.041 0 0
1 219 VAL QG 16 no 100.0 99.9 15.154 15.164 0.010 17 2 no 0.234 0 0
1 220 TRP QB 103 no 41.7 82.7 0.583 0.705 0.122 5 1 no 0.499 0 0
1 221 ASN QD 102 yes 100.0 99.3 0.498 0.501 0.003 5 1 no 0.162 0 0
1 222 VAL QG 11 no 100.0 99.0 11.502 11.616 0.114 20 0 no 0.492 0 0
1 223 ILE QG 139 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.077 0 0
1 224 VAL QG 19 no 100.0 99.7 17.382 17.433 0.051 16 1 no 0.242 0 0
1 225 VAL QG 8 no 100.0 99.2 7.893 7.953 0.060 22 7 no 0.271 0 0
1 226 VAL QG 55 no 100.0 99.0 3.369 3.404 0.035 8 0 no 0.264 0 0
1 234 HIS QB 159 no 100.0 98.0 0.490 0.500 0.010 2 0 no 0.261 0 0
1 235 ILE QG 183 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.063 0 0
1 239 ARG QB 182 no 33.3 71.1 0.102 0.143 0.041 1 0 no 0.417 0 0
1 240 PHE QB 118 no 33.3 84.9 0.070 0.082 0.012 4 0 no 0.221 0 0
1 241 LYS QB 117 no 58.3 96.2 0.350 0.364 0.014 4 0 no 0.209 0 0
1 244 ASN QB 43 no 91.7 91.6 0.047 0.051 0.004 9 0 no 0.281 0 0
1 244 ASN QD 116 no 100.0 99.9 0.127 0.127 0.000 4 0 no 0.034 0 0
1 245 SER QB 181 no 83.3 97.9 0.019 0.020 0.000 1 0 no 0.071 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 16.7 64.5 0.001 0.001 0.000 3 0 no 0.054 0 0
1 251 VAL QG 5 no 100.0 99.7 22.358 22.417 0.059 26 3 no 0.313 0 0
1 252 VAL QG 33 no 83.3 97.3 3.944 4.053 0.109 11 1 no 0.496 0 0
1 255 GLY QA 180 no 100.0 97.8 0.048 0.049 0.001 1 0 no 0.521 0 1
1 256 PHE QB 50 no 100.0 99.5 2.089 2.100 0.011 9 3 no 0.234 0 0
1 258 SER QB 115 no 91.7 78.0 0.548 0.703 0.155 4 0 no 0.557 0 2
stop_
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