NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
551316 |
2ly4   |
18709 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ly4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 218
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 5.5
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 7.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 17.576
_Stereo_assign_list.Total_e_high_states 114.799
_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 LYS QD 218 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 LYS QG 162 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 4 ASP QB 96 no 90.0 72.6 0.179 0.246 0.067 11 6 no 0.612 0 1
1 5 PRO QB 100 no 90.0 100.0 0.005 0.005 0.000 11 7 no 0.003 0 0
1 5 PRO QD 105 no 20.0 58.2 0.006 0.010 0.004 10 5 no 0.199 0 0
1 5 PRO QG 217 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 LYS QB 95 no 100.0 99.6 1.509 1.514 0.006 11 4 no 0.199 0 0
1 6 LYS QD 190 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 LYS QE 189 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 LYS QG 216 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 LYS QB 6 no 90.0 67.1 0.558 0.830 0.273 28 17 no 0.928 0 3
1 7 LYS QD 183 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 7 LYS QE 174 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 7 LYS QG 21 no 20.0 25.0 0.002 0.007 0.005 21 10 no 0.174 0 0
1 8 PRO QB 31 no 70.0 62.2 0.099 0.159 0.060 20 14 no 0.103 0 0
1 8 PRO QD 5 no 70.0 93.0 0.202 0.217 0.015 30 19 no 0.328 0 0
1 8 PRO QG 23 no 70.0 72.2 0.157 0.218 0.061 21 14 yes 1.165 1 1
1 9 ARG QB 215 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 ARG QD 119 no 70.0 87.5 0.100 0.114 0.014 8 6 no 0.183 0 0
1 9 ARG QG 99 no 40.0 16.2 0.093 0.577 0.484 11 7 no 0.363 0 0
1 10 GLY QA 125 no 30.0 30.8 0.192 0.625 0.433 7 1 yes 1.536 2 2
1 11 LYS QB 182 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 LYS QD 86 no 50.0 46.7 0.025 0.054 0.029 12 9 no 0.645 0 1
1 11 LYS QE 19 no 80.0 96.3 0.362 0.376 0.014 22 17 no 0.202 0 0
1 11 LYS QG 44 no 40.0 87.4 0.048 0.055 0.007 18 10 no 0.263 0 0
1 12 MET QB 15 no 80.0 88.0 0.235 0.267 0.032 22 7 no 0.450 0 0
1 12 MET QG 61 no 10.0 55.6 0.002 0.003 0.001 15 5 no 0.111 0 0
1 13 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 14 SER QB 151 no 90.0 100.0 0.007 0.007 0.000 5 4 no 0.260 0 0
1 15 TYR QB 161 no 100.0 100.0 1.559 1.559 0.000 3 1 no 0.049 0 0
1 17 PHE QB 74 no 40.0 100.0 0.002 0.002 0.000 12 1 no 0.000 0 0
1 18 PHE QB 92 no 30.0 92.6 0.005 0.006 0.000 11 3 no 0.092 0 0
1 19 VAL QG 1 no 90.0 93.6 6.956 7.435 0.479 62 27 yes 1.441 1 4
1 20 GLN QB 214 no 100.0 0.3 0.000 0.000 0.000 1 1 no 0.092 0 0
1 20 GLN QE 109 yes 80.0 92.9 0.534 0.575 0.041 9 1 no 0.516 0 1
1 20 GLN QG 181 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 CYS QB 60 no 60.0 52.6 0.007 0.014 0.007 15 4 no 0.201 0 0
1 23 ARG QB 12 no 20.0 98.7 0.030 0.031 0.000 23 10 no 0.049 0 0
1 23 ARG QD 17 no 40.0 32.8 0.262 0.801 0.539 22 13 yes 1.251 1 3
1 23 ARG QG 42 no 70.0 82.1 0.377 0.459 0.082 18 9 no 0.940 0 1
1 24 GLU QB 36 no 50.0 44.1 0.084 0.192 0.107 19 15 no 0.115 0 0
1 24 GLU QG 25 no 40.0 21.6 0.012 0.056 0.044 21 20 no 0.403 0 0
1 25 GLU QB 67 no 90.0 94.6 0.242 0.256 0.014 14 11 no 0.166 0 0
1 25 GLU QG 26 no 80.0 81.6 0.298 0.365 0.067 21 21 no 0.403 0 0
1 26 HIS QB 90 no 50.0 100.0 0.002 0.002 0.000 11 2 no 0.000 0 0
1 27 LYS QB 167 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 27 LYS QG 180 no 70.0 8.4 0.000 0.003 0.003 2 2 no 0.155 0 0
1 28 LYS QB 22 yes 90.0 75.3 0.272 0.361 0.089 21 14 no 0.766 0 1
1 28 LYS QD 213 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 28 LYS QG 46 no 80.0 31.1 0.081 0.259 0.178 18 14 no 0.598 0 2
1 29 LYS QB 7 no 100.0 88.0 0.571 0.649 0.078 27 16 no 0.368 0 0
1 29 LYS QD 64 yes 100.0 94.4 0.250 0.265 0.015 15 11 no 0.368 0 0
1 29 LYS QE 188 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 LYS QG 14 no 100.0 98.8 1.498 1.516 0.019 23 13 no 0.356 0 0
1 30 HIS QB 48 no 50.0 99.8 0.020 0.020 0.000 17 3 no 0.022 0 0
1 31 PRO QB 65 no 100.0 34.1 0.225 0.659 0.434 14 9 no 0.119 0 0
1 31 PRO QD 41 no 90.0 100.0 0.118 0.118 0.000 18 9 no 0.000 0 0
1 31 PRO QG 80 yes 100.0 99.4 0.432 0.434 0.003 12 7 no 0.119 0 0
1 32 ASP QB 110 no 50.0 88.1 0.002 0.002 0.000 9 3 no 0.029 0 0
1 34 SER QB 212 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 35 VAL QG 3 no 100.0 97.4 10.280 10.554 0.274 40 12 yes 1.490 1 1
1 36 ASN QB 11 no 80.0 98.0 0.106 0.108 0.002 24 19 no 0.110 0 0
1 36 ASN QD 79 no 100.0 96.2 0.105 0.109 0.004 12 7 no 0.192 0 0
1 37 PHE QB 107 no 100.0 27.2 0.002 0.006 0.004 10 7 no 0.000 0 0
1 38 SER QB 143 no 10.0 90.4 0.032 0.035 0.003 6 4 no 0.000 0 0
1 39 GLU QB 127 no 100.0 88.9 0.007 0.008 0.001 7 3 no 0.278 0 0
1 39 GLU QG 57 no 100.0 94.3 0.297 0.315 0.018 16 11 no 0.403 0 0
1 40 PHE QB 18 no 50.0 99.6 0.042 0.042 0.000 22 15 no 0.039 0 0
1 41 SER QB 29 no 70.0 76.7 1.336 1.743 0.407 20 11 yes 2.182 4 9
1 42 LYS QB 66 no 50.0 48.4 0.057 0.119 0.061 14 11 no 0.620 0 1
1 42 LYS QE 211 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.096 0 0
1 42 LYS QG 87 yes 80.0 70.0 0.265 0.378 0.114 12 10 no 0.991 0 1
1 43 LYS QB 187 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 LYS QD 165 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 43 LYS QE 173 no 50.0 17.1 0.049 0.290 0.240 2 1 yes 1.275 2 2
1 43 LYS QG 63 no 80.0 41.0 0.116 0.283 0.167 15 11 no 0.991 0 1
1 44 CYS QB 71 no 40.0 32.0 0.096 0.299 0.203 13 6 no 0.469 0 0
1 45 SER QB 104 no 30.0 99.4 0.006 0.006 0.000 10 4 no 0.017 0 0
1 46 GLU QB 141 no 100.0 100.0 0.026 0.026 0.000 6 3 no 0.000 0 0
1 46 GLU QG 85 yes 100.0 99.1 0.147 0.149 0.001 12 9 no 0.051 0 0
1 47 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 47 ARG QD 49 no 10.0 98.0 0.004 0.004 0.000 17 5 no 0.024 0 0
1 47 ARG QG 76 no 90.0 52.4 0.002 0.005 0.002 12 2 no 0.212 0 0
1 48 TRP QB 102 no 100.0 100.0 0.739 0.739 0.000 10 3 no 0.036 0 0
1 49 LYS QB 210 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 LYS QD 179 no 30.0 96.9 0.002 0.002 0.000 2 2 no 0.026 0 0
1 49 LYS QE 137 no 90.0 26.2 0.000 0.000 0.000 6 2 no 0.055 0 0
1 49 LYS QG 28 no 70.0 78.9 0.056 0.070 0.015 20 10 no 0.206 0 0
1 51 MET QB 47 no 70.0 87.2 1.275 1.462 0.187 17 3 no 0.233 0 0
1 51 MET QG 209 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 SER QB 59 no 90.0 40.4 0.022 0.054 0.032 15 3 no 0.557 0 1
1 54 LYS QD 208 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 LYS QG 207 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 GLU QB 89 no 100.0 97.8 2.375 2.429 0.054 11 2 no 0.557 0 1
1 56 LYS QB 16 no 100.0 100.0 0.037 0.037 0.000 22 11 no 0.000 0 0
1 56 LYS QD 115 no 60.0 100.0 0.134 0.134 0.000 9 6 no 0.000 0 0
1 56 LYS QE 8 no 80.0 65.8 1.087 1.652 0.565 26 12 yes 1.387 2 4
1 56 LYS QG 82 no 10.0 99.2 0.005 0.005 0.000 12 8 no 0.020 0 0
1 57 GLY QA 73 no 80.0 100.0 0.035 0.035 0.000 12 1 no 0.000 0 0
1 58 LYS QB 70 no 100.0 98.5 0.237 0.240 0.004 13 5 no 0.185 0 0
1 58 LYS QE 45 no 50.0 16.4 0.261 1.595 1.334 18 14 yes 1.437 8 10
1 58 LYS QG 69 no 90.0 77.9 0.102 0.131 0.029 13 5 no 0.525 0 1
1 59 PHE QB 52 yes 100.0 97.2 0.284 0.293 0.008 16 4 no 0.260 0 0
1 60 GLU QB 68 no 30.0 100.0 0.002 0.002 0.000 13 5 no 0.000 0 0
1 60 GLU QG 135 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 61 ASP QB 43 no 40.0 57.2 0.026 0.045 0.019 18 10 no 0.440 0 0
1 62 MET QB 40 no 100.0 100.0 0.010 0.010 0.000 18 6 no 0.319 0 0
1 62 MET QG 55 no 100.0 100.0 0.000 0.000 0.000 16 9 no 0.006 0 0
1 64 LYS QB 206 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 LYS QD 205 no 20.0 55.1 0.015 0.027 0.012 1 1 no 0.220 0 0
1 64 LYS QE 204 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 LYS QG 32 no 40.0 78.1 0.133 0.171 0.037 19 9 no 0.398 0 0
1 66 ASP QB 142 no 20.0 10.0 0.001 0.005 0.005 6 4 no 0.183 0 0
1 67 LYS QB 54 no 100.0 100.0 0.344 0.344 0.000 16 7 no 0.022 0 0
1 67 LYS QD 203 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 LYS QE 202 no 10.0 47.9 0.038 0.080 0.042 1 1 no 0.645 0 1
1 67 LYS QG 178 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 ARG QB 117 no 90.0 18.3 0.002 0.011 0.009 8 4 no 0.336 0 0
1 69 ARG QG 156 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 70 TYR QB 98 no 60.0 48.1 0.044 0.091 0.047 11 7 no 0.645 0 1
1 71 GLU QB 13 yes 80.0 57.3 0.130 0.227 0.097 23 13 no 0.162 0 0
1 71 GLU QG 53 no 80.0 99.7 0.673 0.675 0.002 16 7 no 0.074 0 0
1 72 ARG QG 75 no 30.0 10.5 0.004 0.037 0.033 12 2 no 0.439 0 0
1 73 GLU QB 136 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 GLU QG 124 no 60.0 46.6 0.201 0.430 0.230 7 1 yes 1.260 2 2
1 74 MET QG 78 no 50.0 6.5 0.039 0.590 0.552 12 7 yes 1.423 2 5
1 75 LYS QB 164 no 100.0 14.1 0.000 0.000 0.000 3 2 no 0.047 0 0
1 75 LYS QD 140 no 80.0 57.5 0.015 0.026 0.011 6 3 no 0.316 0 0
1 75 LYS QE 201 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 75 LYS QG 56 no 90.0 39.0 0.036 0.093 0.057 16 11 no 0.274 0 0
1 77 TYR QB 20 yes 90.0 87.6 0.228 0.260 0.032 21 7 no 0.328 0 0
1 78 ILE QG 38 no 100.0 0.0 0.000 0.007 0.007 18 4 no 0.256 0 0
1 79 PRO QB 30 no 100.0 99.9 0.326 0.326 0.000 20 13 no 0.041 0 0
1 79 PRO QD 27 no 100.0 90.5 0.123 0.136 0.013 20 10 no 0.256 0 0
1 79 PRO QG 97 no 70.0 39.3 0.080 0.203 0.123 11 7 no 0.726 0 3
1 80 PRO QB 84 no 80.0 99.4 0.026 0.026 0.000 12 9 no 0.041 0 0
1 80 PRO QD 35 no 100.0 99.7 0.078 0.078 0.000 19 12 no 0.041 0 0
1 80 PRO QG 200 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 81 LYS QB 199 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 81 LYS QG 186 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 14 LEU QB 159 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 14 LEU QD 114 no 70.0 91.0 0.389 0.427 0.038 9 6 no 0.188 0 0
2 15 SER QB 157 no 50.0 30.4 0.021 0.071 0.049 4 3 no 0.329 0 0
2 16 GLN QB 148 no 80.0 16.4 0.005 0.031 0.026 5 2 no 0.394 0 0
2 16 GLN QE 198 no 100.0 6.2 0.000 0.000 0.000 1 1 no 0.002 0 0
2 16 GLN QG 185 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 17 GLU QB 154 no 50.0 64.3 0.021 0.032 0.011 4 1 no 0.329 0 0
2 17 GLU QG 147 no 60.0 59.7 0.096 0.161 0.065 5 2 no 0.774 0 2
2 19 PHE QB 91 no 90.0 89.7 0.013 0.015 0.002 11 3 no 0.122 0 0
2 20 SER QB 113 no 80.0 8.9 0.008 0.093 0.085 9 6 no 0.488 0 0
2 21 ASP QB 81 no 30.0 24.9 0.161 0.646 0.485 12 8 yes 1.308 2 3
2 22 LEU QB 39 no 100.0 100.0 0.353 0.353 0.000 18 5 no 0.010 0 0
2 22 LEU QD 50 no 100.0 96.2 2.611 2.715 0.104 17 10 no 0.469 0 0
2 23 TRP QB 134 no 100.0 100.0 0.532 0.533 0.000 6 1 no 0.040 0 0
2 24 LYS QB 9 no 100.0 71.8 0.062 0.086 0.024 25 6 no 0.488 0 0
2 24 LYS QD 177 no 50.0 68.0 0.272 0.400 0.128 2 2 no 0.631 0 1
2 25 LEU QB 145 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
2 25 LEU QD 62 no 100.0 99.9 1.536 1.538 0.002 15 11 no 0.075 0 0
2 26 LEU QB 122 no 100.0 4.5 0.000 0.000 0.000 8 7 no 0.007 0 0
2 26 LEU QD 34 no 100.0 99.8 3.547 3.554 0.006 19 11 no 0.234 0 0
2 27 PRO QB 146 no 30.0 0.5 0.000 0.030 0.030 5 1 no 0.253 0 0
2 27 PRO QD 58 yes 80.0 85.3 0.355 0.416 0.061 16 13 no 0.394 0 0
2 28 GLU QB 139 no 20.0 32.5 0.015 0.046 0.031 6 3 no 0.394 0 0
2 28 GLU QG 197 no 10.0 100.0 0.029 0.029 0.000 1 1 no 0.000 0 0
2 29 ASN QB 121 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
2 29 ASN QD 131 no 50.0 39.8 0.132 0.332 0.200 7 6 no 0.882 0 2
2 30 ASN QB 88 no 70.0 76.3 0.882 1.155 0.273 12 11 no 0.839 0 1
2 30 ASN QD 130 no 80.0 100.0 0.380 0.380 0.000 7 6 no 0.021 0 0
2 31 VAL QG 133 no 60.0 76.9 0.146 0.190 0.044 7 7 no 0.234 0 0
2 32 LEU QB 123 yes 100.0 63.5 0.175 0.275 0.100 8 8 no 0.882 0 1
2 32 LEU QD 106 no 100.0 87.4 0.716 0.818 0.103 10 7 yes 1.014 1 1
2 33 SER QB 150 no 40.0 20.7 0.019 0.092 0.073 5 4 no 0.488 0 0
2 34 PRO QB 144 no 40.0 42.3 0.005 0.011 0.007 6 5 no 0.329 0 0
2 34 PRO QD 158 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 34 PRO QG 196 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 35 LEU QB 83 no 80.0 35.8 0.016 0.045 0.029 12 9 no 0.488 0 0
2 35 LEU QD 120 no 100.0 99.7 1.176 1.180 0.003 8 7 no 0.137 0 0
2 36 PRO QB 176 no 50.0 24.5 0.010 0.040 0.030 2 2 no 0.253 0 0
2 36 PRO QD 51 no 60.0 38.7 0.035 0.092 0.056 17 13 no 0.434 0 0
2 36 PRO QG 172 no 60.0 99.9 0.092 0.092 0.000 2 1 no 0.021 0 0
2 37 SER QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 GLN QB 195 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 38 GLN QE 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 GLN QG 194 no 10.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
2 40 MET QB 112 no 50.0 3.6 0.027 0.735 0.708 9 5 yes 1.703 2 6
2 40 MET QG 118 no 70.0 56.7 0.878 1.549 0.671 8 6 no 0.653 0 3
2 41 ASP QB 184 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 42 ASP QB 132 no 50.0 3.6 0.025 0.713 0.688 7 7 yes 1.086 2 3
2 43 LEU QB 72 no 10.0 86.1 0.007 0.009 0.001 13 8 no 0.109 0 0
2 43 LEU QD 4 no 100.0 98.0 20.745 21.171 0.426 38 27 no 0.991 0 2
2 44 MET QB 171 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 44 MET QG 33 no 80.0 78.4 0.452 0.576 0.124 19 11 no 0.574 0 2
2 45 LEU QB 24 no 80.0 82.0 0.372 0.454 0.082 21 15 no 0.488 0 0
2 45 LEU QD 2 no 100.0 94.3 17.428 18.483 1.055 48 31 yes 1.601 3 7
2 46 SER QB 77 no 60.0 26.0 0.026 0.099 0.073 12 7 no 0.488 0 0
2 47 PRO QB 116 no 30.0 68.5 0.063 0.092 0.029 8 2 no 0.736 0 2
2 47 PRO QD 129 no 90.0 9.2 0.154 1.671 1.517 7 6 no 0.653 0 2
2 47 PRO QG 166 no 30.0 2.5 0.016 0.631 0.615 3 3 no 0.423 0 0
2 48 ASP QB 94 no 90.0 100.0 0.071 0.071 0.000 11 4 no 0.598 0 2
2 49 ASP QB 138 no 80.0 6.6 0.009 0.137 0.128 6 3 no 0.262 0 0
2 50 ILE QG 37 no 30.0 92.7 0.023 0.025 0.002 18 0 no 0.085 0 0
2 51 GLU QB 103 no 70.0 96.3 0.282 0.292 0.011 10 4 no 0.275 0 0
2 51 GLU QG 163 yes 90.0 94.6 0.210 0.222 0.012 3 2 no 0.301 0 0
2 52 GLN QB 160 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 52 GLN QE 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
2 53 TRP QB 175 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 54 PHE QB 10 no 100.0 99.1 1.945 1.963 0.017 24 6 no 0.191 0 0
2 56 GLU QB 128 no 20.0 85.5 0.045 0.052 0.008 7 4 no 0.275 0 0
2 56 GLU QG 149 no 80.0 8.0 0.018 0.222 0.204 5 3 no 0.301 0 0
2 57 ASP QB 126 no 20.0 13.6 0.026 0.193 0.167 7 3 no 0.527 0 1
2 58 PRO QB 155 no 100.0 100.0 0.175 0.175 0.000 4 2 no 0.000 0 0
2 58 PRO QD 111 no 80.0 74.9 0.576 0.769 0.193 9 5 yes 1.302 1 1
2 58 PRO QG 193 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 59 GLY QA 108 no 30.0 52.5 0.013 0.024 0.012 9 1 no 0.260 0 0
2 60 PRO QB 192 no 20.0 100.0 0.006 0.006 0.000 1 1 no 0.000 0 0
2 60 PRO QD 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 60 PRO QG 191 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
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