Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572648 | 2mgx RC | 19607 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mgx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 183
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 16.4
_Stereo_assign_list.Deassign_count 61
_Stereo_assign_list.Deassign_percentage 33.3
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 50.167
_Stereo_assign_list.Total_e_high_states 221.169
_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 SER QB 181 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLU QB 74 no 73.3 57.8 0.033 0.057 0.024 8 1 no 0.380 0 0
1 3 GLU QG 135 no 53.3 58.2 0.122 0.209 0.087 4 0 yes 1.066 1 1
1 5 VAL QG 60 no 60.0 2.7 0.031 1.163 1.132 9 3 yes 2.363 2 11
1 6 MET QB 17 no 46.7 19.7 0.143 0.725 0.582 17 3 yes 1.091 3 14
1 6 MET QG 66 no 60.0 54.1 0.367 0.679 0.312 9 4 yes 1.241 2 13
1 7 GLU QB 81 no 40.0 20.1 0.299 1.492 1.192 8 3 yes 1.275 6 7
1 7 GLU QG 52 no 73.3 47.5 0.239 0.503 0.264 10 5 no 0.974 0 5
1 8 ASP QB 48 yes 80.0 87.6 0.765 0.873 0.108 10 2 yes 1.002 1 2
1 9 VAL QG 45 no 93.3 91.1 1.457 1.599 0.142 11 5 no 0.806 0 2
1 10 LEU QB 80 no 33.3 85.4 0.083 0.097 0.014 8 3 no 0.768 0 3
1 10 LEU QD 19 no 93.3 88.9 4.815 5.414 0.600 17 5 yes 1.768 2 9
1 11 ARG QB 69 no 73.3 23.3 0.083 0.356 0.273 9 5 no 0.803 0 3
1 11 ARG QD 108 no 46.7 26.2 0.051 0.196 0.144 6 4 no 0.803 0 3
1 11 ARG QG 159 no 66.7 45.3 0.048 0.107 0.058 3 1 no 0.360 0 0
1 12 PRO QB 32 no 100.0 99.4 0.485 0.488 0.003 13 8 no 0.226 0 0
1 12 PRO QD 16 no 73.3 70.8 0.227 0.320 0.094 18 12 no 0.327 0 0
1 12 PRO QG 145 no 80.0 39.6 0.087 0.219 0.132 4 4 no 0.744 0 7
1 13 LEU QB 58 no 100.0 97.9 0.256 0.261 0.006 9 2 no 0.305 0 0
1 13 LEU QD 57 no 100.0 99.9 1.095 1.097 0.001 9 2 no 0.062 0 0
1 14 GLU QB 105 no 80.0 78.6 0.123 0.156 0.034 6 3 no 0.431 0 0
1 14 GLU QG 128 no 100.0 90.4 0.331 0.366 0.035 5 3 no 0.431 0 0
1 15 GLN QB 79 no 80.0 26.2 0.041 0.156 0.115 8 3 no 0.571 0 3
1 15 GLN QG 100 no 73.3 49.0 0.130 0.266 0.136 6 2 yes 1.204 1 3
1 17 LEU QB 65 no 73.3 47.8 0.472 0.986 0.514 9 4 no 0.527 0 3
1 17 LEU QD 30 no 93.3 90.0 11.009 12.234 1.226 14 8 yes 2.076 6 13
1 18 GLU QB 127 no 73.3 43.0 0.132 0.308 0.176 5 3 no 0.673 0 3
1 18 GLU QG 104 no 93.3 60.4 0.192 0.318 0.126 6 3 no 0.673 0 3
1 19 ASP QB 78 no 60.0 4.3 0.028 0.638 0.610 8 3 yes 1.164 1 5
1 20 CYS QB 40 no 66.7 63.8 0.717 1.124 0.407 12 5 yes 1.748 4 10
1 21 ARG QB 54 no 93.3 86.7 1.065 1.229 0.164 10 6 yes 1.437 1 1
1 21 ARG QD 110 no 53.3 47.7 0.496 1.040 0.545 6 5 no 0.788 0 1
1 21 ARG QG 178 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 GLY QA 158 yes 86.7 89.5 0.574 0.641 0.067 3 1 no 0.615 0 2
1 23 HIS QB 134 no 73.3 66.4 0.126 0.189 0.064 4 0 no 0.564 0 7
1 25 ARG QB 113 no 73.3 65.7 0.018 0.027 0.009 5 1 no 0.210 0 0
1 25 ARG QD 157 no 80.0 6.5 0.004 0.057 0.054 3 1 no 0.864 0 1
1 25 ARG QG 180 no 33.3 88.6 0.038 0.043 0.005 1 0 no 0.267 0 0
1 26 LYS QB 156 no 100.0 100.0 0.007 0.007 0.000 3 1 no 0.179 0 0
1 26 LYS QD 162 no 53.3 10.2 0.006 0.060 0.054 3 2 no 0.328 0 0
1 26 LYS QE 177 no 86.7 49.6 0.046 0.093 0.047 2 1 no 0.328 0 0
1 27 GLN QB 161 no 20.0 0.1 0.000 0.007 0.007 3 2 no 0.305 0 0
1 27 GLN QG 99 no 86.7 98.5 0.319 0.324 0.005 6 2 no 0.909 0 4
1 28 VAL QG 36 no 40.0 48.8 0.560 1.148 0.588 12 3 no 0.429 0 0
1 29 CYS QB 29 no 73.3 69.0 3.071 4.452 1.381 14 8 yes 2.981 17 38
1 30 ASP QB 112 no 60.0 79.2 0.049 0.062 0.013 5 1 no 0.529 0 1
1 31 ASP QB 64 yes 93.3 66.3 0.403 0.607 0.204 9 4 yes 1.669 1 1
1 32 ILE QG 136 yes 93.3 96.0 0.358 0.373 0.015 4 1 no 0.467 0 0
1 33 SER QB 126 no 46.7 15.7 0.530 3.384 2.854 5 3 yes 1.260 1 10
1 34 ARG QB 155 no 33.3 10.7 0.001 0.010 0.009 3 1 no 0.305 0 0
1 34 ARG QD 147 no 60.0 45.8 0.326 0.712 0.386 3 0 yes 1.124 2 12
1 34 ARG QG 176 no 53.3 38.0 0.081 0.214 0.133 2 1 no 0.167 0 0
1 35 ARG QB 41 no 46.7 37.0 0.655 1.771 1.116 12 6 yes 1.320 9 21
1 36 LEU QB 38 no 60.0 6.5 0.004 0.068 0.063 12 4 no 0.323 0 0
1 36 LEU QD 70 no 80.0 92.1 1.846 2.004 0.158 9 6 no 0.894 0 1
1 38 LEU QB 11 yes 80.0 66.0 0.471 0.713 0.242 20 10 no 0.922 0 4
1 38 LEU QD 33 no 66.7 52.7 1.911 3.629 1.718 13 9 yes 2.444 7 13
1 39 LEU QB 59 yes 100.0 99.0 0.912 0.921 0.009 9 3 no 0.183 0 0
1 39 LEU QD 1 no 100.0 91.2 9.955 10.911 0.956 37 10 no 0.894 0 1
1 40 GLN QB 121 no 73.3 8.5 0.001 0.015 0.014 5 2 no 0.339 0 0
1 40 GLN QE 90 no 80.0 70.1 0.373 0.532 0.159 7 3 yes 1.040 1 2
1 40 GLN QG 83 no 46.7 26.8 0.034 0.128 0.094 8 5 no 0.869 0 2
1 41 GLU QB 175 no 53.3 20.3 0.045 0.223 0.178 2 1 no 0.635 0 7
1 41 GLU QG 174 no 100.0 100.0 0.002 0.002 0.000 2 1 no 0.135 0 0
1 42 GLN QB 154 no 80.0 98.5 0.082 0.083 0.001 3 1 no 0.708 0 3
1 42 GLN QE 153 no 66.7 65.2 0.149 0.229 0.080 3 1 no 0.708 0 3
1 43 TRP QB 7 yes 100.0 76.7 1.361 1.774 0.413 23 9 yes 1.059 1 7
1 45 GLY QA 146 no 13.3 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 GLY QA 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QB 39 no 100.0 87.7 0.835 0.951 0.117 12 5 no 0.566 0 2
1 47 LYS QD 152 no 46.7 82.5 0.421 0.511 0.089 3 1 no 0.566 0 2
1 47 LYS QE 107 no 33.3 0.1 0.000 0.411 0.411 6 4 yes 1.230 3 7
1 47 LYS QG 63 no 33.3 25.5 0.066 0.259 0.193 9 4 yes 1.206 2 3
1 48 LEU QB 23 yes 100.0 94.9 0.574 0.605 0.031 16 6 no 0.679 0 2
1 48 LEU QD 9 no 100.0 99.8 13.266 13.288 0.022 20 7 no 0.389 0 0
1 49 SER QB 62 yes 80.0 71.5 0.878 1.228 0.350 9 4 yes 1.276 2 5
1 50 ILE QG 31 no 100.0 89.2 0.200 0.224 0.024 13 6 no 0.163 0 0
1 51 PRO QB 53 no 100.0 77.4 0.336 0.434 0.098 10 6 no 0.323 0 0
1 51 PRO QD 21 no 73.3 42.3 0.290 0.686 0.396 17 13 no 0.909 0 2
1 51 PRO QG 143 no 93.3 29.8 0.021 0.072 0.050 4 3 no 0.305 0 0
1 52 VAL QG 2 no 93.3 89.7 4.170 4.651 0.481 37 16 yes 1.358 2 4
1 53 LYS QB 10 no 100.0 86.8 2.334 2.688 0.354 20 8 yes 1.137 1 18
1 53 LYS QD 27 no 20.0 35.7 0.146 0.409 0.263 14 6 yes 0.833 0 37
1 53 LYS QE 28 no 73.3 46.7 0.433 0.927 0.494 14 8 yes 1.672 4 30
1 53 LYS QG 4 no 93.3 77.2 2.530 3.279 0.748 27 9 yes 1.351 2 14
1 54 LYS QB 77 yes 80.0 83.8 0.997 1.191 0.193 8 3 no 0.770 0 5
1 54 LYS QD 125 yes 86.7 95.4 1.751 1.835 0.084 5 3 no 0.400 0 0
1 54 LYS QE 89 no 60.0 40.7 0.348 0.855 0.506 7 3 yes 1.061 1 11
1 54 LYS QG 106 no 66.7 93.6 0.016 0.017 0.001 6 4 no 0.376 0 0
1 55 ARG QB 151 no 40.0 48.8 0.640 1.313 0.673 3 1 no 0.221 0 0
1 55 ARG QD 169 no 93.3 72.0 0.012 0.017 0.005 2 0 no 0.399 0 0
1 56 MET QB 8 yes 93.3 94.5 1.490 1.578 0.087 20 6 no 0.828 0 1
1 56 MET QG 15 yes 80.0 89.6 2.351 2.623 0.273 19 8 yes 1.247 1 2
1 58 LEU QB 98 no 86.7 99.1 0.057 0.058 0.001 6 2 no 0.299 0 0
1 58 LEU QD 124 no 66.7 46.3 0.671 1.450 0.779 5 3 yes 2.190 2 5
1 59 LEU QB 37 yes 100.0 96.8 0.708 0.731 0.024 12 4 yes 0.551 0 19
1 59 LEU QD 18 no 93.3 82.7 3.278 3.963 0.685 17 4 yes 1.596 2 10
1 60 VAL QG 5 no 93.3 89.6 10.433 11.640 1.207 24 13 yes 1.541 7 11
1 61 GLN QB 120 no 86.7 97.4 0.295 0.303 0.008 5 2 no 0.180 0 0
1 61 GLN QE 82 yes 100.0 94.2 0.353 0.375 0.022 8 4 no 0.376 0 0
1 61 GLN QG 119 no 80.0 65.3 0.105 0.161 0.056 5 2 no 0.629 0 1
1 62 GLU QB 56 no 93.3 85.0 0.046 0.054 0.008 9 1 no 0.476 0 0
1 62 GLU QG 95 no 53.3 37.1 0.112 0.302 0.190 6 1 no 0.856 0 7
1 63 LEU QB 20 yes 100.0 99.3 1.039 1.046 0.007 17 7 no 0.132 0 0
1 63 LEU QD 13 no 100.0 98.7 7.176 7.270 0.093 19 5 no 0.184 0 0
1 64 SER QB 111 no 66.7 71.7 1.074 1.498 0.424 5 1 yes 1.393 11 14
1 65 SER QB 49 no 66.7 5.4 0.021 0.387 0.366 10 3 yes 1.696 1 4
1 66 HIS QB 55 yes 100.0 93.6 0.197 0.211 0.014 9 0 no 0.227 0 0
1 67 ARG QB 61 no 93.3 98.4 1.171 1.190 0.019 9 4 yes 1.063 1 1
1 67 ARG QD 123 no 46.7 24.1 0.090 0.375 0.284 5 3 no 0.623 0 3
1 68 TRP QB 93 no 100.0 99.9 0.372 0.373 0.000 6 0 no 0.029 0 0
1 69 ASP QB 84 no 66.7 59.7 0.015 0.025 0.010 7 0 no 0.228 0 0
1 72 ASP QB 92 yes 93.3 73.6 0.136 0.185 0.049 6 0 no 0.831 0 1
1 73 ASP QB 72 no 93.3 100.0 0.036 0.036 0.000 8 0 no 0.408 0 0
1 74 ILE QG 168 no 20.0 96.9 0.002 0.002 0.000 2 0 no 0.031 0 0
1 75 HIS QB 94 yes 93.3 71.5 4.073 5.700 1.627 6 1 yes 1.430 1 1
1 76 ARG QB 68 no 66.7 32.0 0.162 0.508 0.346 9 5 yes 0.881 0 10
1 76 ARG QD 132 no 46.7 11.2 0.001 0.009 0.008 5 4 no 0.232 0 0
1 76 ARG QG 103 no 66.7 53.4 0.053 0.099 0.046 6 3 no 0.509 0 1
1 77 SER QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 88 yes 86.7 95.5 2.224 2.329 0.106 7 3 yes 1.043 1 2
1 78 LEU QD 44 no 73.3 30.0 0.319 1.061 0.742 11 4 yes 1.841 2 10
1 79 MET QB 87 no 66.7 78.6 0.468 0.596 0.127 7 3 yes 0.711 0 19
1 79 MET QG 22 no 40.0 74.6 0.822 1.103 0.281 16 2 yes 1.507 7 18
1 80 VAL QG 34 no 93.3 93.2 8.989 9.641 0.652 12 2 yes 1.297 2 10
1 81 ASP QB 73 no 26.7 55.9 0.193 0.345 0.152 8 1 yes 1.044 1 3
1 82 HIS QB 24 no 66.7 73.4 1.039 1.415 0.377 16 7 yes 1.453 20 28
1 83 VAL QG 91 no 100.0 100.0 2.471 2.472 0.001 6 0 no 0.078 0 0
1 85 GLU QB 14 no 80.0 26.2 0.549 2.093 1.544 19 6 yes 1.440 11 17
1 86 VAL QG 3 no 100.0 93.1 19.879 21.352 1.473 29 7 no 0.590 0 1
1 87 SER QB 166 no 6.7 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 88 GLN QB 26 no 46.7 33.5 0.465 1.389 0.923 14 3 yes 1.315 7 11
1 88 GLN QG 97 no 53.3 16.6 0.007 0.045 0.037 6 2 no 0.590 0 6
1 89 TRP QB 6 no 100.0 81.4 2.515 3.088 0.573 24 15 yes 1.276 4 6
1 90 MET QB 150 yes 100.0 91.8 1.535 1.672 0.138 3 1 no 0.000 0 0
1 92 GLY QA 149 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.032 0 0
1 93 VAL QG 102 no 40.0 87.1 0.285 0.328 0.042 6 3 no 0.336 0 0
1 94 LYS QB 86 no 40.0 50.9 0.350 0.688 0.338 7 3 yes 1.363 5 7
1 94 LYS QD 173 no 46.7 50.9 0.064 0.125 0.061 2 1 no 0.458 0 0
1 94 LYS QE 118 no 40.0 16.4 0.061 0.374 0.313 5 2 yes 1.374 3 5
1 94 LYS QG 142 no 66.7 73.7 0.187 0.253 0.066 4 2 no 0.618 0 1
1 95 ARG QB 172 no 100.0 100.0 0.003 0.003 0.000 2 1 no 0.109 0 0
1 95 ARG QD 160 no 86.7 81.4 0.083 0.102 0.019 3 2 no 0.705 0 1
1 95 ARG QG 183 no 86.7 73.5 0.051 0.069 0.018 1 1 no 0.417 0 0
1 96 LEU QB 43 no 86.7 91.1 0.227 0.249 0.022 11 3 no 0.201 0 0
1 96 LEU QD 141 no 73.3 12.5 0.004 0.029 0.025 4 2 no 0.201 0 0
1 99 GLU QB 76 no 80.0 40.3 0.086 0.213 0.127 8 3 no 0.476 0 0
1 99 GLU QG 122 no 80.0 69.3 0.234 0.338 0.104 5 3 no 0.715 0 3
1 100 LYS QB 35 no 46.7 70.7 0.124 0.175 0.051 12 3 no 0.365 0 0
1 100 LYS QE 109 yes 86.7 64.4 0.419 0.651 0.232 6 5 no 0.564 0 1
1 100 LYS QG 75 no 53.3 32.2 0.556 1.728 1.171 8 3 yes 1.673 13 29
1 101 ARG QB 51 no 100.0 65.3 0.355 0.543 0.188 10 5 no 0.409 0 0
1 101 ARG QD 25 no 66.7 17.4 0.053 0.303 0.250 15 4 no 0.770 0 4
1 101 ARG QG 85 yes 86.7 38.9 0.350 0.901 0.551 7 3 yes 1.800 2 3
1 102 SER QB 165 no 53.3 99.0 0.007 0.008 0.000 2 0 no 0.026 0 0
1 103 LEU QB 50 yes 93.3 80.9 0.103 0.127 0.024 10 5 no 0.459 0 0
1 103 LEU QD 12 no 73.3 61.8 2.143 3.465 1.323 20 13 yes 1.362 4 10
1 104 PHE QB 42 no 93.3 94.0 0.231 0.245 0.015 11 1 no 0.324 0 0
1 105 SER QB 148 no 13.3 68.2 0.005 0.007 0.002 3 1 no 0.181 0 0
1 106 GLU QB 96 yes 86.7 81.8 0.190 0.232 0.042 6 2 no 0.640 0 1
1 106 GLU QG 117 no 73.3 54.4 0.009 0.016 0.007 5 2 no 0.345 0 0
1 107 GLU QB 116 no 86.7 61.7 0.224 0.363 0.139 5 2 no 0.633 0 3
1 107 GLU QG 115 no 80.0 77.9 0.361 0.464 0.103 5 2 no 0.633 0 3
1 110 ASN QB 133 no 6.7 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 111 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 111 GLU QG 139 no 86.7 62.7 0.012 0.020 0.007 4 2 no 0.318 0 0
1 112 GLU QB 164 no 100.0 100.0 0.065 0.065 0.000 2 0 no 0.655 0 1
1 113 LYS QB 67 no 86.7 18.6 0.030 0.161 0.131 9 5 no 0.172 0 0
1 113 LYS QD 138 yes 80.0 67.1 0.149 0.222 0.073 4 2 no 0.663 0 2
1 113 LYS QE 131 yes 80.0 96.9 0.183 0.189 0.006 5 4 no 0.267 0 0
1 113 LYS QG 101 no 53.3 4.6 0.009 0.198 0.189 6 3 no 0.945 0 4
1 120 LYS QB 144 yes 93.3 74.3 0.596 0.802 0.206 4 4 yes 1.176 5 20
1 120 LYS QD 182 yes 80.0 67.8 0.100 0.148 0.047 1 1 yes 0.670 0 8
1 120 LYS QE 130 no 73.3 70.5 0.494 0.700 0.207 5 4 yes 1.048 1 4
1 120 LYS QG 129 no 73.3 42.4 0.258 0.608 0.350 5 4 yes 1.277 2 6
1 121 ASN QB 171 no 73.3 16.8 0.107 0.637 0.530 2 1 no 0.975 0 7
1 124 ILE QG 114 no 40.0 58.0 0.729 1.258 0.529 5 2 yes 2.093 15 15
1 125 PRO QB 71 no 53.3 92.4 1.025 1.109 0.084 9 9 no 0.490 0 0
1 125 PRO QD 47 yes 100.0 64.8 1.819 2.810 0.990 11 8 yes 0.733 0 36
1 125 PRO QG 46 no 73.3 65.0 1.438 2.214 0.776 11 8 yes 2.005 12 53
1 126 GLY QA 179 no 6.7 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 127 PHE QB 137 no 46.7 12.8 0.149 1.166 1.017 4 2 no 0.490 0 0
1 131 SER QB 163 no 53.3 41.5 0.070 0.169 0.099 2 0 no 0.505 0 1
stop_
save_