NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
402137 |
1wa8   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wa8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 192
_Stereo_assign_list.Swap_count 66
_Stereo_assign_list.Swap_percentage 34.4
_Stereo_assign_list.Deassign_count 56
_Stereo_assign_list.Deassign_percentage 29.2
_Stereo_assign_list.Model_count 28
_Stereo_assign_list.Total_e_low_states 170.186
_Stereo_assign_list.Total_e_high_states 586.800
_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 GLU QB 192 no 46.4 78.4 1.194 1.523 0.329 1 1 no 0.792 0 2
1 3 MET QG 191 no 32.1 41.1 0.230 0.558 0.329 1 1 yes 1.467 5 9
1 4 LYS QB 166 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 LYS QG 147 yes 96.4 88.5 0.193 0.219 0.025 4 0 no 0.824 0 1
1 6 ASP QB 88 no 85.7 90.7 1.081 1.192 0.111 10 0 no 0.991 0 4
1 10 LEU QB 62 no 50.0 0.2 0.007 4.073 4.066 13 9 no 0.490 0 0
1 10 LEU QD 15 yes 100.0 99.5 17.932 18.031 0.099 33 7 no 0.360 0 0
1 12 GLN QB 126 no 96.4 97.1 2.361 2.432 0.071 6 1 yes 1.074 1 2
1 12 GLN QG 125 no 64.3 75.4 0.105 0.139 0.034 6 1 no 0.491 0 0
1 13 GLU QB 45 yes 96.4 91.3 5.138 5.625 0.488 15 5 yes 1.384 6 9
1 15 GLY QA 190 no 100.0 100.0 0.097 0.097 0.000 1 0 no 0.000 0 0
1 16 ASN QB 124 no 85.7 65.5 0.325 0.495 0.171 6 1 yes 1.054 4 4
1 16 ASN QD 128 no 25.0 83.7 0.430 0.514 0.084 6 2 yes 1.300 4 8
1 17 PHE QB 52 no 96.4 95.0 0.045 0.047 0.002 14 6 no 0.118 0 0
1 18 GLU QB 165 no 100.0 100.0 0.375 0.375 0.000 3 0 no 0.000 0 0
1 18 GLU QG 146 no 50.0 1.8 0.020 1.126 1.106 4 0 yes 1.567 14 17
1 19 ARG QB 104 no 100.0 99.9 1.929 1.931 0.002 8 1 no 0.080 0 0
1 19 ARG QD 164 no 53.6 11.1 0.142 1.271 1.130 3 0 yes 1.766 15 15
1 19 ARG QG 145 no 100.0 100.0 0.023 0.023 0.000 4 0 no 0.000 0 0
1 20 ILE QG 135 no 64.3 100.0 0.382 0.382 0.000 5 1 no 0.000 0 0
1 21 SER QB 111 no 67.9 33.9 0.054 0.160 0.106 8 4 no 0.593 0 5
1 22 GLY QA 154 no 100.0 77.1 2.129 2.762 0.633 4 2 no 0.207 0 0
1 23 ASP QB 72 no 75.0 92.6 0.503 0.543 0.040 12 4 no 0.702 0 2
1 24 LEU QB 22 no 100.0 70.8 3.185 4.501 1.315 21 12 no 0.192 0 0
1 24 LEU QD 9 no 53.6 10.8 1.219 11.269 10.050 47 21 yes 2.281 91 164
1 25 LYS QB 74 no 67.9 30.3 0.580 1.915 1.336 12 5 yes 1.266 21 56
1 25 LYS QE 117 no 67.9 9.0 0.179 1.995 1.816 7 5 yes 0.944 0 16
1 27 GLN QB 95 no 100.0 100.0 0.312 0.312 0.000 10 4 no 0.044 0 0
1 27 GLN QE 73 no 78.6 86.1 1.870 2.173 0.302 12 5 no 0.945 0 5
1 27 GLN QG 46 yes 92.9 80.2 0.374 0.466 0.092 15 6 no 0.969 0 4
1 28 ILE QG 163 no 10.7 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 29 ASP QB 114 no 67.9 46.1 0.023 0.050 0.027 7 0 no 0.416 0 0
1 30 GLN QB 60 no 100.0 100.0 1.307 1.307 0.000 13 7 no 0.005 0 0
1 30 GLN QE 36 no 39.3 58.6 0.213 0.364 0.150 16 6 yes 1.023 3 13
1 30 GLN QG 83 no 71.4 32.2 0.032 0.099 0.067 11 3 no 0.599 0 2
1 31 VAL QG 4 yes 100.0 98.2 26.605 27.093 0.488 52 15 yes 1.012 1 12
1 32 GLU QB 113 no 100.0 99.0 0.829 0.838 0.009 7 0 no 0.168 0 0
1 32 GLU QG 28 yes 100.0 98.3 0.948 0.965 0.016 17 0 no 0.187 0 0
1 33 SER QB 144 no 28.6 64.3 0.172 0.268 0.096 4 0 no 0.626 0 4
1 36 GLY QA 162 no 100.0 97.2 0.025 0.025 0.001 3 0 no 0.745 0 1
1 37 SER QB 138 no 14.3 58.3 0.031 0.053 0.022 5 2 no 0.492 0 0
1 38 LEU QB 44 no 100.0 99.6 1.022 1.025 0.004 15 5 no 0.131 0 0
1 38 LEU QD 6 yes 100.0 97.0 25.134 25.919 0.786 52 17 yes 1.221 2 3
1 39 GLN QB 110 no 85.7 95.8 0.669 0.698 0.029 8 3 no 0.348 0 0
1 39 GLN QE 49 no 14.3 40.1 0.089 0.221 0.133 15 9 yes 1.671 2 2
1 40 GLY QA 189 no 96.4 28.9 0.008 0.026 0.019 1 0 no 0.540 0 1
1 41 GLN QB 108 yes 75.0 78.0 0.978 1.254 0.276 8 2 yes 1.280 4 6
1 41 GLN QE 93 no 89.3 94.8 0.517 0.546 0.028 10 3 no 0.806 0 1
1 42 TRP QB 107 yes 100.0 91.0 0.269 0.295 0.027 8 2 no 0.237 0 0
1 43 ARG QB 171 no 92.9 95.2 0.714 0.751 0.036 3 2 no 0.506 0 1
1 43 ARG QD 153 no 89.3 75.9 0.024 0.032 0.008 4 2 no 0.347 0 0
1 47 GLY QA 91 yes 100.0 98.2 0.642 0.653 0.012 10 2 no 0.179 0 0
1 51 GLN QB 82 no 100.0 75.3 3.804 5.049 1.245 11 3 no 0.341 0 0
1 51 GLN QE 31 yes 75.0 57.2 0.212 0.371 0.159 17 6 no 0.999 0 5
1 54 VAL QG 10 no 57.1 24.8 6.336 25.515 19.179 43 18 yes 2.744 197 225
1 55 VAL QG 19 yes 78.6 68.4 5.941 8.687 2.746 22 8 no 0.849 0 23
1 56 ARG QB 123 yes 82.1 86.7 1.556 1.793 0.238 6 0 yes 1.294 4 6
1 56 ARG QD 161 no 46.4 28.6 0.118 0.414 0.296 3 0 yes 1.603 3 9
1 57 PHE QB 37 yes 100.0 99.7 2.110 2.115 0.006 16 7 no 0.000 0 0
1 58 GLN QB 59 yes 100.0 97.5 3.277 3.363 0.085 13 7 no 0.616 0 6
1 58 GLN QE 97 yes 92.9 17.5 0.973 5.571 4.598 10 6 no 0.218 0 0
1 58 GLN QG 50 yes 100.0 29.9 0.510 1.707 1.197 14 4 no 0.240 0 0
1 59 GLU QB 160 no 100.0 100.0 0.516 0.516 0.000 3 0 no 0.000 0 0
1 59 GLU QG 106 yes 100.0 63.9 0.195 0.305 0.110 8 2 no 0.849 0 6
1 62 ASN QB 100 no 96.4 98.0 1.378 1.406 0.028 9 4 no 0.615 0 1
1 62 ASN QD 96 no 82.1 82.5 0.704 0.854 0.149 10 5 yes 1.414 1 5
1 63 LYS QB 65 no 57.1 46.5 0.486 1.046 0.560 12 0 yes 1.233 10 13
1 63 LYS QG 87 no 71.4 78.4 0.380 0.485 0.105 10 0 no 0.919 0 3
1 64 GLN QB 151 yes 100.0 100.0 0.280 0.280 0.000 4 1 no 0.006 0 0
1 65 LYS QB 68 yes 100.0 99.3 5.354 5.389 0.035 12 2 no 0.245 0 0
1 66 GLN QB 143 no 71.4 80.8 0.274 0.338 0.065 4 0 yes 0.776 0 20
1 67 GLU QB 142 no 60.7 39.9 1.003 2.514 1.511 4 0 yes 1.696 20 25
1 68 LEU QB 99 no 100.0 100.0 0.014 0.014 0.000 9 4 no 0.290 0 0
1 68 LEU QD 11 no 67.9 59.9 9.779 16.322 6.543 38 17 yes 2.366 56 89
1 69 ASP QB 132 no 3.6 59.9 0.000 0.000 0.000 5 0 no 0.037 0 0
1 70 GLU QB 137 yes 96.4 86.5 0.213 0.247 0.033 5 2 no 0.266 0 0
1 70 GLU QG 84 yes 100.0 99.2 3.334 3.360 0.027 11 4 no 0.200 0 0
1 71 ILE QG 53 no 100.0 100.0 1.519 1.519 0.000 14 10 no 0.266 0 0
1 72 SER QB 178 yes 92.9 86.8 1.310 1.509 0.199 2 0 yes 1.704 2 2
1 74 ASN QB 54 no 100.0 4.4 0.000 0.001 0.001 13 0 no 0.083 0 0
1 74 ASN QD 21 no 100.0 77.3 7.118 9.206 2.088 21 8 yes 1.813 19 19
1 75 ILE QG 42 no 67.9 50.6 1.028 2.032 1.004 15 3 yes 1.464 19 19
1 76 ARG QB 92 yes 100.0 89.6 0.924 1.032 0.108 10 3 no 0.566 0 1
1 76 ARG QD 109 no 50.0 19.0 0.020 0.104 0.084 8 3 no 0.566 0 1
1 76 ARG QG 101 yes 82.1 87.5 0.240 0.274 0.034 8 0 no 0.447 0 0
1 77 GLN QB 122 yes 100.0 100.0 1.261 1.261 0.000 6 0 no 0.041 0 0
1 77 GLN QG 77 yes 100.0 99.3 1.174 1.182 0.008 11 0 no 0.115 0 0
1 79 GLY QA 170 yes 96.4 4.5 0.123 2.767 2.644 3 2 no 0.208 0 0
1 80 VAL QG 16 no 71.4 55.3 5.623 10.159 4.536 30 6 yes 2.239 130 203
1 81 GLN QB 159 no 46.4 32.1 0.027 0.085 0.058 3 0 no 0.458 0 0
1 82 TYR QB 177 no 100.0 100.0 0.017 0.017 0.000 2 0 no 0.000 0 0
1 83 SER QB 150 no 42.9 20.3 0.510 2.519 2.009 4 1 yes 1.550 3 9
1 84 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 ASP QB 188 no 78.6 49.5 0.022 0.044 0.022 1 0 no 0.422 0 0
1 87 GLU QB 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 169 no 50.0 25.7 0.018 0.071 0.052 3 2 no 0.446 0 0
1 88 GLU QG 136 no 46.4 26.7 0.019 0.071 0.052 5 2 no 0.446 0 0
1 89 GLN QB 187 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 GLN QB 186 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 LEU QB 168 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 93 LEU QD 139 no 60.7 36.2 1.476 4.079 2.603 5 3 yes 3.618 19 24
1 97 MET QB 179 yes 78.6 33.6 1.112 3.306 2.194 2 1 yes 1.175 3 4
2 3 GLU QB 158 no 71.4 46.7 0.776 1.664 0.887 3 0 yes 1.543 14 14
2 5 GLN QB 185 no 3.6 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
2 6 TRP QB 175 yes 78.6 53.5 0.866 1.618 0.751 2 0 yes 1.705 8 11
2 7 ASN QB 174 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
2 10 GLY QA 141 yes 100.0 98.1 0.437 0.446 0.009 4 0 no 0.173 0 0
2 11 ILE QG 33 no 53.6 86.8 0.247 0.284 0.037 16 4 yes 1.089 1 12
2 16 SER QB 78 no 100.0 53.5 2.185 4.086 1.901 11 1 no 0.150 0 0
2 18 ILE QG 17 yes 100.0 99.3 4.755 4.791 0.036 25 7 no 0.195 0 0
2 19 GLN QB 81 yes 100.0 99.7 3.563 3.576 0.012 11 3 no 0.144 0 0
2 19 GLN QE 129 yes 96.4 93.9 1.284 1.367 0.083 6 4 no 0.012 0 0
2 20 GLY QA 184 yes 100.0 100.0 1.031 1.031 0.000 1 0 no 0.000 0 0
2 21 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
2 21 ASN QD 25 yes 100.0 99.5 4.218 4.239 0.021 20 11 no 0.433 0 0
2 22 VAL QG 8 yes 100.0 99.7 28.270 28.364 0.094 47 13 no 0.278 0 0
2 24 SER QB 27 no 100.0 99.2 0.904 0.911 0.007 19 11 no 0.222 0 0
2 26 HIS QB 79 no 100.0 100.0 0.891 0.891 0.000 11 2 no 0.053 0 0
2 27 SER QB 61 no 96.4 90.0 3.237 3.598 0.361 13 8 yes 1.182 5 8
2 28 LEU QB 24 yes 100.0 97.1 5.520 5.687 0.168 20 6 no 0.387 0 0
2 28 LEU QD 3 yes 100.0 93.6 33.550 35.862 2.311 59 27 yes 2.347 11 26
2 29 LEU QB 35 yes 100.0 83.9 0.493 0.588 0.095 16 5 no 0.204 0 0
2 29 LEU QD 12 no 67.9 42.3 10.985 25.991 15.005 37 12 yes 2.469 71 106
2 30 ASP QB 70 no 67.9 81.3 1.337 1.646 0.308 12 3 no 0.180 0 0
2 31 GLU QB 56 yes 92.9 88.8 2.288 2.577 0.289 13 2 yes 1.873 2 3
2 31 GLU QG 71 no 78.6 60.2 0.641 1.065 0.424 12 4 yes 1.262 6 8
2 32 GLY QA 34 yes 100.0 74.1 8.853 11.953 3.100 16 5 yes 1.684 1 1
2 33 LYS QB 32 yes 100.0 72.5 3.250 4.483 1.233 17 7 no 0.301 0 0
2 33 LYS QD 58 yes 100.0 50.1 0.994 1.985 0.990 13 4 no 0.243 0 0
2 33 LYS QE 48 no 92.9 87.4 0.003 0.004 0.000 15 8 no 0.224 0 0
2 34 GLN QB 105 yes 96.4 93.6 2.649 2.831 0.182 8 2 yes 1.302 1 3
2 34 GLN QE 173 no 21.4 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0
2 34 GLN QG 130 no 78.6 76.7 0.047 0.061 0.014 5 0 yes 1.267 1 1
2 35 SER QB 38 yes 100.0 71.9 2.680 3.725 1.045 16 11 yes 1.731 2 2
2 36 LEU QB 20 no 100.0 37.9 2.936 7.738 4.802 22 12 no 0.337 0 0
2 36 LEU QD 1 yes 100.0 61.8 13.130 21.244 8.115 74 26 yes 1.689 26 26
2 38 LYS QB 121 no 89.3 85.2 0.527 0.619 0.092 6 0 no 0.947 0 3
2 38 LYS QG 76 yes 82.1 82.1 1.658 2.020 0.361 11 0 yes 1.725 3 5
2 39 LEU QB 30 yes 100.0 99.9 3.377 3.381 0.004 17 6 no 0.147 0 0
2 39 LEU QD 7 no 53.6 9.6 1.783 18.647 16.864 50 21 yes 2.711 89 154
2 43 TRP QB 67 yes 100.0 95.2 0.547 0.575 0.027 12 2 no 0.380 0 0
2 44 GLY QA 116 yes 100.0 99.7 4.009 4.020 0.011 7 4 no 0.225 0 0
2 45 GLY QA 115 no 53.6 100.0 0.014 0.014 0.000 7 2 no 0.000 0 0
2 46 SER QB 120 no 96.4 92.3 0.838 0.908 0.070 6 0 yes 1.376 1 1
2 47 GLY QA 181 yes 100.0 100.0 0.727 0.727 0.000 2 2 no 0.000 0 0
2 48 SER QB 47 yes 82.1 41.8 2.403 5.747 3.343 15 7 yes 1.321 3 13
2 49 GLU QB 155 yes 78.6 51.8 0.418 0.807 0.389 4 3 no 0.852 0 8
2 49 GLU QG 149 no 57.1 65.7 0.005 0.008 0.003 4 1 no 0.128 0 0
2 51 TYR QB 23 no 100.0 82.6 1.025 1.241 0.216 20 5 no 0.702 0 5
2 52 GLN QE 180 no 85.7 45.5 0.606 1.333 0.727 2 2 no 0.000 0 0
2 52 GLN QG 39 no 100.0 96.6 3.207 3.321 0.114 15 1 no 0.852 0 8
2 53 GLY QA 167 yes 100.0 91.9 0.189 0.205 0.017 3 1 no 0.158 0 0
2 54 VAL QG 2 yes 100.0 99.4 31.707 31.908 0.201 61 18 no 0.202 0 0
2 55 GLN QB 57 yes 100.0 96.2 0.293 0.304 0.012 13 3 no 0.151 0 0
2 55 GLN QE 51 yes 100.0 100.0 1.338 1.338 0.000 14 6 no 0.005 0 0
2 55 GLN QG 43 yes 100.0 99.8 0.998 1.000 0.002 15 5 no 0.092 0 0
2 56 GLN QB 148 no 25.0 16.6 0.003 0.019 0.016 4 1 no 0.281 0 0
2 56 GLN QE 127 yes 100.0 99.3 1.201 1.209 0.008 6 2 no 0.133 0 0
2 56 GLN QG 119 no 67.9 75.4 0.035 0.046 0.011 6 0 no 0.489 0 0
2 57 LYS QB 26 yes 100.0 99.8 1.511 1.514 0.002 19 8 no 0.106 0 0
2 57 LYS QE 98 no 67.9 93.1 0.016 0.018 0.001 9 4 no 0.692 0 1
2 58 TRP QB 29 yes 100.0 99.0 0.751 0.759 0.007 17 5 no 0.092 0 0
2 59 ASP QB 75 no 67.9 67.6 0.039 0.058 0.019 11 0 no 0.650 0 1
2 64 GLU QB 64 yes 100.0 98.4 1.412 1.434 0.023 12 0 no 0.210 0 0
2 64 GLU QG 41 no 32.1 3.5 0.019 0.544 0.525 15 2 yes 1.032 1 12
2 65 LEU QB 40 no 100.0 99.8 3.509 3.517 0.008 15 2 no 0.150 0 0
2 65 LEU QD 14 no 82.1 84.5 9.138 10.814 1.676 35 7 yes 1.702 19 45
2 66 ASN QB 55 no 60.7 17.3 0.020 0.115 0.095 13 2 no 0.402 0 0
2 66 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 67 ASN QB 112 no 57.1 23.9 0.477 1.996 1.519 7 0 yes 1.628 16 48
2 67 ASN QD 103 no 42.9 47.3 0.969 2.049 1.080 8 1 yes 1.211 16 16
2 69 LEU QB 18 no 100.0 96.3 5.449 5.660 0.211 25 11 no 0.032 0 0
2 69 LEU QD 13 no 100.0 81.8 13.042 15.944 2.902 36 11 no 0.229 0 0
2 70 GLN QE 152 no 96.4 77.7 0.001 0.001 0.000 4 2 no 0.076 0 0
2 70 GLN QG 69 yes 85.7 78.9 0.801 1.015 0.214 12 3 yes 1.247 4 5
2 71 ASN QB 85 no 42.9 30.5 0.042 0.137 0.095 10 0 no 0.615 0 6
2 71 ASN QD 140 no 100.0 93.9 0.014 0.015 0.001 4 0 no 0.257 0 0
2 72 LEU QB 94 no 100.0 81.1 0.001 0.002 0.000 10 4 no 0.053 0 0
2 72 LEU QD 5 no 42.9 0.5 0.044 9.382 9.338 52 17 yes 1.973 90 162
2 74 ARG QB 102 yes 100.0 99.3 1.766 1.779 0.013 8 1 no 0.209 0 0
2 74 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 74 ARG QG 89 no 100.0 93.9 0.461 0.491 0.030 10 1 no 0.062 0 0
2 77 SER QB 90 yes 75.0 60.7 0.988 1.629 0.641 10 2 yes 1.034 3 24
2 78 GLU QG 66 no 60.7 19.7 0.581 2.946 2.365 12 1 yes 3.461 19 78
2 81 GLN QB 157 no 92.9 34.9 0.006 0.017 0.011 3 0 no 0.435 0 0
2 81 GLN QG 156 no 96.4 97.8 0.004 0.004 0.000 3 0 no 0.172 0 0
2 83 MET QB 172 no 64.3 53.4 0.033 0.063 0.029 2 0 no 0.825 0 3
2 83 MET QG 63 no 85.7 71.4 0.014 0.020 0.006 12 0 no 0.301 0 0
2 85 SER QB 118 no 64.3 25.2 0.004 0.017 0.012 6 0 no 0.451 0 0
2 88 GLY QA 183 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 90 VAL QG 133 no 67.9 44.2 1.592 3.605 2.013 5 1 yes 2.572 10 13
2 92 GLY QA 182 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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