NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655976 |
6u1l   |
30375 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6u1l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 199
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 2.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 7.259
_Stereo_assign_list.Total_e_high_states 583.420
_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 90.0 82.8 0.121 0.146 0.025 6 0 no 0.252 0 0
1 4 ASP QB 110 no 80.0 71.8 0.208 0.290 0.082 5 1 no 0.356 0 0
1 6 GLU QG 67 no 100.0 94.3 0.923 0.979 0.055 7 0 no 0.563 0 1
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 80.0 53.7 0.175 0.326 0.151 12 3 no 0.402 0 0
1 7 GLN QG 76 no 100.0 99.8 2.601 2.606 0.005 7 2 no 0.121 0 0
1 8 LEU QD 1 no 100.0 99.6 34.007 34.143 0.136 34 11 no 0.427 0 0
1 10 GLU QB 83 no 100.0 99.7 2.104 2.110 0.007 6 0 no 0.143 0 0
1 11 GLU QB 81 no 60.0 99.7 0.133 0.134 0.000 7 5 no 0.050 0 0
1 11 GLU QG 94 no 20.0 63.3 0.027 0.043 0.016 6 3 no 0.254 0 0
1 12 LEU QB 137 no 100.0 100.0 0.005 0.005 0.000 4 2 no 0.205 0 0
1 12 LEU QD 10 no 100.0 98.6 7.541 7.648 0.107 21 9 no 0.333 0 0
1 13 GLU QB 155 no 100.0 100.0 0.587 0.587 0.000 3 1 no 0.000 0 0
1 13 GLU QG 40 no 100.0 99.6 3.908 3.923 0.015 10 2 no 0.198 0 0
1 15 VAL QG 73 no 100.0 95.9 3.268 3.407 0.139 7 1 no 0.525 0 1
1 16 GLU QB 59 no 40.0 3.7 0.004 0.107 0.103 8 1 no 0.648 0 1
1 16 GLU QG 130 no 100.0 95.3 2.739 2.874 0.135 4 0 no 0.472 0 0
1 18 ILE QG 47 no 100.0 99.0 0.483 0.488 0.005 9 0 no 0.101 0 0
1 19 TYR QB 92 no 60.0 64.4 0.137 0.213 0.076 6 2 no 0.474 0 0
1 20 PRO QB 172 no 30.0 89.7 0.091 0.101 0.010 2 0 no 0.208 0 0
1 20 PRO QG 198 no 50.0 100.0 0.079 0.079 0.000 1 0 no 0.000 0 0
1 22 LEU QD 26 no 100.0 99.6 5.391 5.415 0.023 13 4 no 0.285 0 0
1 23 LEU QB 38 no 100.0 98.9 0.191 0.193 0.002 10 1 no 0.115 0 0
1 25 LYS QG 101 no 90.0 99.6 0.599 0.601 0.003 5 0 no 0.150 0 0
1 26 LYS QB 32 no 100.0 50.6 0.039 0.077 0.038 11 0 no 0.382 0 0
1 27 GLN QB 46 no 100.0 91.1 0.563 0.617 0.055 9 0 no 0.406 0 0
1 27 GLN QG 100 no 90.0 71.6 0.071 0.099 0.028 5 0 no 0.267 0 0
1 28 GLU QB 129 no 100.0 95.7 0.013 0.013 0.001 4 0 no 0.065 0 0
1 29 ASP QB 135 no 90.0 87.0 0.332 0.381 0.050 4 1 no 0.424 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 80.0 92.2 0.534 0.580 0.045 5 1 no 0.328 0 0
1 32 ILE QG 177 no 100.0 100.0 0.085 0.085 0.000 2 1 no 0.000 0 0
1 34 VAL QG 45 no 100.0 99.3 3.487 3.510 0.023 9 0 no 0.260 0 0
1 35 VAL QG 22 no 100.0 99.9 15.861 15.875 0.015 14 2 no 0.163 0 0
1 37 VAL QG 14 no 100.0 99.5 11.398 11.457 0.059 18 3 no 0.324 0 0
1 41 GLU QB 128 no 40.0 93.5 0.007 0.007 0.000 4 0 no 0.046 0 0
1 42 TYR QB 176 no 20.0 99.1 0.257 0.259 0.002 2 1 no 0.126 0 0
1 43 MET QB 197 no 80.0 97.2 0.261 0.269 0.008 1 0 no 0.218 0 0
1 43 MET QG 37 no 30.0 35.4 0.008 0.022 0.014 10 1 no 0.182 0 0
1 45 LEU QB 53 no 100.0 100.0 0.467 0.467 0.000 9 5 no 0.006 0 0
1 45 LEU QD 18 no 100.0 99.8 12.219 12.241 0.023 17 5 no 0.231 0 0
1 46 GLN QG 99 no 80.0 99.0 1.301 1.314 0.013 5 0 no 0.254 0 0
1 47 ILE QG 108 no 100.0 99.9 0.590 0.591 0.001 5 1 no 0.055 0 0
1 48 SER QB 20 no 100.0 95.1 2.148 2.258 0.110 16 6 no 0.404 0 0
1 49 PHE QD 24 no 100.0 99.9 58.259 58.315 0.056 13 1 no 0.346 0 0
1 50 PRO QB 88 no 100.0 100.0 1.719 1.719 0.000 6 1 no 0.000 0 0
1 50 PRO QG 127 no 100.0 95.6 0.557 0.583 0.026 4 0 no 0.301 0 0
1 52 HIS QB 157 no 70.0 100.0 0.098 0.098 0.000 3 2 no 0.000 0 0
1 53 TYR QB 80 no 100.0 99.7 0.416 0.417 0.001 7 4 no 0.068 0 0
1 54 PRO QD 156 no 100.0 90.2 0.236 0.262 0.026 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 90.0 100.0 1.908 1.908 0.000 4 1 no 0.025 0 0
1 57 GLU QG 126 no 100.0 98.0 2.813 2.870 0.058 4 0 no 0.589 0 1
1 60 ASN QB 31 no 100.0 96.5 1.761 1.826 0.064 12 4 no 0.292 0 0
1 61 VAL QG 7 no 100.0 99.0 8.322 8.403 0.081 23 7 no 0.511 0 1
1 62 ILE QG 72 no 100.0 99.9 0.977 0.977 0.001 7 1 no 0.068 0 0
1 63 GLU QB 82 no 90.0 58.6 0.012 0.020 0.008 6 0 no 0.195 0 0
1 64 VAL QG 13 no 100.0 98.5 10.255 10.416 0.161 19 6 no 0.392 0 0
1 65 GLY QA 66 no 100.0 100.0 0.064 0.064 0.000 7 0 no 0.296 0 0
1 66 VAL QG 17 no 100.0 99.9 14.471 14.480 0.009 17 3 no 0.237 0 0
1 67 CYS QB 34 no 100.0 99.0 4.985 5.038 0.052 11 2 no 0.343 0 0
1 69 SER QB 171 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 195 no 60.0 99.9 0.230 0.230 0.000 1 0 no 0.034 0 0
1 73 ARG QB 170 no 20.0 78.9 0.003 0.003 0.001 2 0 no 0.064 0 0
1 73 ARG QD 169 no 100.0 90.4 0.368 0.407 0.039 2 0 no 0.378 0 0
1 74 ASP QB 87 no 80.0 90.8 0.198 0.217 0.020 6 1 no 0.227 0 0
1 75 LEU QB 61 no 100.0 100.0 0.002 0.002 0.000 8 2 no 0.119 0 0
1 75 LEU QD 78 no 100.0 99.7 1.895 1.901 0.006 7 3 no 0.227 0 0
1 76 TYR QB 86 no 100.0 98.2 1.351 1.376 0.025 6 1 no 0.273 0 0
1 77 ASP QB 150 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 79 LYS QB 136 no 100.0 83.4 0.146 0.175 0.029 4 2 no 0.328 0 0
1 79 LYS QG 49 no 70.0 87.9 0.021 0.024 0.003 9 2 no 0.081 0 0
1 80 TYR QB 154 no 60.0 100.0 0.258 0.258 0.000 3 1 no 0.032 0 0
1 81 LEU QB 153 no 100.0 97.6 0.263 0.270 0.006 3 1 no 0.139 0 0
1 81 LEU QD 133 no 90.0 99.8 2.482 2.485 0.004 4 1 no 0.193 0 0
1 82 GLN QB 44 no 100.0 98.4 4.005 4.069 0.064 9 0 no 0.400 0 0
1 82 GLN QG 64 no 90.0 92.9 1.191 1.282 0.091 8 3 no 0.593 0 2
1 83 HIS QB 71 no 100.0 99.6 2.016 2.024 0.008 7 1 no 0.211 0 0
1 84 LEU QD 91 no 100.0 99.3 9.172 9.236 0.064 6 2 no 0.356 0 0
1 85 PHE QB 35 no 90.0 91.5 0.473 0.517 0.044 11 5 no 0.337 0 0
1 86 GLN QB 175 no 70.0 99.8 0.067 0.067 0.000 2 1 no 0.035 0 0
1 86 GLN QG 194 no 50.0 99.6 0.456 0.458 0.002 1 0 no 0.117 0 0
1 88 VAL QG 25 no 100.0 96.4 4.395 4.558 0.162 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 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 92.3 4.491 4.865 0.374 24 3 yes 0.682 0 7
1 93 PHE QB 98 no 100.0 98.5 0.560 0.569 0.009 5 0 no 0.197 0 0
1 95 ARG QB 70 no 80.0 13.4 0.052 0.386 0.334 7 1 no 0.811 0 7
1 96 GLY QA 173 no 30.0 44.0 0.187 0.425 0.238 2 1 no 0.811 0 3
1 97 SER QB 125 no 80.0 97.1 1.090 1.122 0.032 4 0 no 0.472 0 0
1 98 VAL QG 12 no 100.0 99.6 13.252 13.305 0.053 20 9 no 0.315 0 0
1 99 CYS QB 114 no 100.0 96.1 1.481 1.541 0.060 5 3 no 0.277 0 0
1 100 LEU QB 48 no 100.0 98.1 0.298 0.304 0.006 9 2 no 0.188 0 0
1 100 LEU QD 9 no 100.0 99.6 23.568 23.654 0.085 21 6 no 0.326 0 0
1 101 PHE QB 75 no 100.0 98.2 1.809 1.843 0.034 7 2 no 0.180 0 0
1 102 ASP QB 132 no 40.0 80.1 0.109 0.136 0.027 4 1 no 0.409 0 0
1 104 LEU QD 15 no 100.0 99.6 7.355 7.384 0.029 17 1 no 0.173 0 0
1 106 GLU QB 151 no 100.0 99.0 0.964 0.974 0.010 3 1 no 0.218 0 0
1 107 LEU QB 52 no 30.0 75.6 0.085 0.112 0.027 9 4 no 0.238 0 0
1 107 LEU QD 2 no 100.0 99.8 26.080 26.124 0.044 33 12 no 0.287 0 0
1 108 ASP QB 107 no 100.0 100.0 0.008 0.008 0.000 5 1 no 0.209 0 0
1 110 VAL QG 69 no 100.0 100.0 6.417 6.417 0.000 7 1 no 0.035 0 0
1 111 LEU QD 85 no 70.0 99.7 0.138 0.138 0.000 6 1 no 0.044 0 0
1 112 TYR QB 193 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.011 0 0
1 116 GLU QB 168 no 50.0 98.1 0.202 0.206 0.004 2 0 no 0.159 0 0
1 117 GLU QB 124 no 100.0 96.1 0.823 0.856 0.033 4 0 no 0.248 0 0
1 118 GLU QB 167 no 90.0 98.2 2.174 2.213 0.039 2 0 no 0.511 0 1
1 121 PRO QB 149 no 90.0 98.3 0.556 0.565 0.009 3 0 no 0.177 0 0
1 121 PRO QD 166 no 20.0 68.1 0.079 0.115 0.037 2 0 no 0.277 0 0
1 125 SER QB 165 no 80.0 95.4 0.241 0.253 0.012 2 0 no 0.306 0 0
1 126 ASP QB 97 no 50.0 81.2 0.131 0.162 0.030 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 97.8 0.002 0.003 0.000 5 2 no 0.114 0 0
1 128 PRO QG 63 no 60.0 55.3 0.232 0.420 0.188 8 3 no 0.470 0 0
1 130 ASP QB 93 no 100.0 87.7 0.165 0.189 0.023 6 3 no 0.231 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 90.0 97.8 0.016 0.016 0.000 7 3 no 0.229 0 0
1 131 PRO QG 192 no 30.0 27.0 0.032 0.119 0.087 1 0 no 0.382 0 0
1 132 PHE QB 106 no 100.0 98.6 1.868 1.894 0.026 5 1 no 0.238 0 0
1 133 GLU QB 148 no 100.0 100.0 0.061 0.061 0.000 3 0 no 0.000 0 0
1 134 GLY QA 68 no 100.0 99.6 4.821 4.842 0.021 7 1 no 0.245 0 0
1 135 TRP QB 147 yes 100.0 92.5 0.111 0.120 0.009 3 0 no 0.228 0 0
1 138 SER QB 146 no 100.0 100.0 0.019 0.019 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 1.834 1.834 0.000 5 0 no 0.000 0 0
1 145 GLY QA 145 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.132 0 0
1 148 PHE QB 190 no 20.0 75.7 0.250 0.330 0.080 1 0 no 0.475 0 0
1 148 PHE QD 95 no 100.0 99.5 7.172 7.208 0.036 5 0 no 0.480 0 0
1 149 MET QB 123 no 60.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 151 PHE QB 51 no 100.0 89.2 1.769 1.984 0.214 9 4 no 0.498 0 0
1 151 PHE QD 42 no 100.0 99.0 17.308 17.475 0.167 10 3 no 0.470 0 0
1 151 PHE QE 54 no 100.0 99.9 28.519 28.542 0.022 9 6 no 0.165 0 0
1 154 HIS QB 105 yes 100.0 90.6 0.147 0.162 0.015 5 1 no 0.184 0 0
1 155 VAL QG 4 no 100.0 98.6 18.677 18.945 0.268 26 2 no 0.316 0 0
1 157 SER QB 65 no 70.0 100.0 0.016 0.016 0.000 7 0 no 0.000 0 0
1 158 GLU QG 29 no 40.0 31.6 0.023 0.072 0.049 12 2 no 0.358 0 0
1 159 GLU QB 122 no 100.0 96.8 0.298 0.307 0.010 4 0 no 0.272 0 0
1 160 GLN QB 163 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.142 0 0
1 162 PHE QB 57 no 90.0 84.2 0.076 0.090 0.014 8 0 no 0.247 0 0
1 164 MET QB 74 no 100.0 98.0 1.731 1.766 0.035 7 2 no 0.380 0 0
1 165 LEU QD 27 no 100.0 99.8 13.752 13.786 0.034 12 0 no 0.178 0 0
1 166 ASP QB 56 yes 100.0 92.2 0.496 0.538 0.042 8 0 no 0.237 0 0
1 168 LEU QB 121 no 30.0 83.5 0.003 0.004 0.001 4 0 no 0.052 0 0
1 168 LEU QD 3 no 100.0 99.6 17.874 17.951 0.077 29 10 no 0.260 0 0
1 171 ASP QB 79 no 100.0 97.9 1.949 1.990 0.042 7 4 no 0.306 0 0
1 173 LYS QG 60 no 40.0 41.4 0.012 0.029 0.017 8 2 no 0.293 0 0
1 174 MET QB 112 no 50.0 67.2 0.052 0.078 0.025 5 2 no 0.306 0 0
1 174 MET QG 189 no 80.0 100.0 0.082 0.082 0.000 1 0 no 0.000 0 0
1 176 LYS QB 144 no 100.0 96.3 0.610 0.634 0.024 3 0 no 0.371 0 0
1 176 LYS QG 36 no 70.0 88.9 0.999 1.124 0.125 10 0 no 0.557 0 1
1 178 ASN QB 162 no 30.0 99.8 0.624 0.625 0.001 2 0 no 0.078 0 0
1 179 HIS QB 188 no 30.0 99.0 0.154 0.156 0.002 1 0 no 0.114 0 0
1 180 VAL QG 28 no 100.0 99.5 6.677 6.710 0.033 12 2 no 0.258 0 0
1 181 MET QB 120 no 100.0 98.4 0.803 0.817 0.013 4 0 no 0.203 0 0
1 182 SER QB 111 no 40.0 90.6 0.105 0.116 0.011 5 2 no 0.183 0 0
1 184 TRP QB 143 no 70.0 93.5 0.097 0.104 0.007 3 0 no 0.259 0 0
1 185 ARG QB 161 no 10.0 97.7 0.303 0.310 0.007 2 0 no 0.212 0 0
1 185 ARG QG 142 no 80.0 98.5 2.393 2.429 0.036 3 0 no 0.327 0 0
1 187 LYS QB 62 no 70.0 83.6 0.479 0.572 0.094 8 3 no 0.348 0 0
1 187 LYS QD 41 no 100.0 83.2 0.256 0.308 0.052 10 3 no 0.321 0 0
1 188 GLN QB 58 no 100.0 93.8 0.701 0.747 0.046 8 1 no 0.375 0 0
1 190 GLY QA 141 no 90.0 77.7 0.042 0.054 0.012 3 0 no 0.218 0 0
1 191 SER QB 23 no 90.0 98.9 0.197 0.199 0.002 13 1 no 0.059 0 0
1 195 TYR QB 90 no 100.0 95.7 0.361 0.377 0.016 6 2 no 0.234 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 90.0 69.3 0.033 0.047 0.014 4 0 no 0.287 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 60.0 89.2 0.042 0.047 0.005 3 0 no 0.158 0 0
1 211 LEU QB 104 no 100.0 99.0 0.053 0.054 0.001 5 1 no 0.243 0 0
1 211 LEU QD 21 no 100.0 99.7 5.953 5.970 0.017 14 1 no 0.261 0 0
1 212 HIS QB 184 no 10.0 99.8 0.171 0.171 0.000 1 0 no 0.058 0 0
1 213 LEU QB 89 no 100.0 96.4 0.523 0.542 0.020 6 2 no 0.311 0 0
1 213 LEU QD 39 no 100.0 98.0 5.432 5.543 0.111 10 2 no 0.411 0 0
1 217 MET QB 160 no 100.0 94.6 0.303 0.320 0.017 2 0 no 0.320 0 0
1 218 ASP QB 131 no 100.0 99.3 0.019 0.019 0.000 4 1 no 0.034 0 0
1 219 VAL QG 16 no 100.0 99.9 15.479 15.492 0.013 17 2 no 0.276 0 0
1 220 TRP QB 103 no 40.0 80.9 0.534 0.660 0.126 5 1 no 0.474 0 0
1 221 ASN QD 102 yes 100.0 99.4 0.510 0.513 0.003 5 1 no 0.162 0 0
1 222 VAL QG 11 no 100.0 98.9 11.335 11.465 0.130 20 0 no 0.491 0 0
1 223 ILE QG 139 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.078 0 0
1 224 VAL QG 19 no 100.0 99.7 17.339 17.384 0.046 16 1 no 0.242 0 0
1 225 VAL QG 8 no 100.0 99.2 7.433 7.496 0.063 22 7 no 0.270 0 0
1 226 VAL QG 55 no 100.0 98.9 3.407 3.445 0.038 8 0 no 0.264 0 0
1 234 HIS QB 159 no 90.0 97.2 0.459 0.472 0.013 2 0 no 0.350 0 0
1 235 ILE QG 183 no 100.0 92.7 0.005 0.005 0.000 1 0 no 0.223 0 0
1 239 ARG QB 182 no 40.0 79.4 0.188 0.237 0.049 1 0 no 0.417 0 0
1 240 PHE QB 118 no 30.0 80.4 0.047 0.059 0.011 4 0 no 0.221 0 0
1 241 LYS QB 117 no 60.0 95.5 0.309 0.324 0.014 4 0 no 0.210 0 0
1 244 ASN QB 43 no 90.0 90.1 0.047 0.052 0.005 9 0 no 0.279 0 0
1 244 ASN QD 116 no 100.0 99.9 0.132 0.132 0.000 4 0 no 0.033 0 0
1 245 SER QB 181 no 90.0 97.8 0.022 0.023 0.001 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 10.0 63.5 0.001 0.001 0.000 3 0 no 0.055 0 0
1 251 VAL QG 5 no 100.0 99.7 22.178 22.240 0.062 26 3 no 0.313 0 0
1 252 VAL QG 33 no 90.0 97.9 4.258 4.348 0.090 11 1 no 0.373 0 0
1 255 GLY QA 180 no 100.0 100.0 0.059 0.059 0.000 1 0 no 0.522 0 1
1 256 PHE QB 50 no 100.0 99.3 2.092 2.108 0.016 9 3 no 0.276 0 0
1 258 SER QB 115 no 100.0 77.4 0.653 0.843 0.190 4 0 no 0.570 0 2
stop_
save_
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