NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381369 |
1iyg   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iyg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 216
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 18.5
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 14.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 115.178
_Stereo_assign_list.Total_e_high_states 461.678
_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 3 SER QB 207 no 10.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 6 SER QB 188 no 90.0 66.4 0.018 0.027 0.009 2 0 no 0.646 0 1
1 7 GLY QA 187 no 100.0 99.9 0.009 0.009 0.000 2 0 no 0.172 0 0
1 8 MET QB 143 no 60.0 86.3 0.147 0.170 0.023 5 2 no 0.725 0 2
1 8 MET QG 63 no 100.0 67.3 1.020 1.516 0.496 10 4 no 0.215 0 0
1 9 GLU QB 119 no 100.0 99.9 1.686 1.688 0.002 6 2 no 0.071 0 0
1 9 GLU QG 104 no 100.0 100.0 2.994 2.995 0.000 7 5 no 0.038 0 0
1 11 VAL QG 23 no 90.0 87.0 7.429 8.535 1.106 16 2 no 0.767 0 10
1 12 LEU QB 81 no 100.0 97.7 0.018 0.018 0.000 8 3 no 0.233 0 0
1 12 LEU QD 17 no 50.0 9.5 0.394 4.164 3.770 21 6 yes 2.108 27 45
1 13 ASN QB 179 no 100.0 100.0 0.068 0.068 0.000 3 1 no 0.000 0 0
1 13 ASN QD 124 yes 100.0 100.0 0.808 0.808 0.000 6 4 no 0.015 0 0
1 14 GLU QB 163 no 50.0 47.0 0.040 0.085 0.045 4 1 no 0.314 0 0
1 14 GLU QG 90 no 50.0 25.7 0.020 0.078 0.058 7 1 no 0.416 0 0
1 15 LEU QB 84 no 50.0 26.7 0.052 0.196 0.143 8 4 yes 0.555 0 10
1 15 LEU QD 34 no 45.0 15.0 0.118 0.788 0.670 14 6 yes 1.231 5 16
1 16 VAL QG 7 no 100.0 85.9 4.074 4.741 0.666 29 13 no 0.195 0 0
1 17 SER QB 79 no 100.0 100.0 0.308 0.308 0.000 8 1 no 0.000 0 0
1 18 VAL QG 60 no 65.0 77.9 6.068 7.794 1.726 10 2 yes 4.046 34 51
1 19 GLU QB 139 no 85.0 79.3 0.041 0.052 0.011 5 1 no 0.254 0 0
1 19 GLU QG 162 no 55.0 18.2 0.010 0.054 0.044 4 1 no 0.332 0 0
1 20 ASP QB 72 no 95.0 100.0 0.257 0.257 0.000 9 3 no 0.019 0 0
1 21 LEU QB 54 no 100.0 100.0 1.044 1.044 0.000 11 5 no 0.006 0 0
1 21 LEU QD 16 no 80.0 67.4 9.897 14.683 4.786 22 8 yes 2.429 28 38
1 22 LYS QB 155 no 80.0 63.0 0.051 0.080 0.030 4 0 no 0.353 0 0
1 22 LYS QD 206 no 65.0 98.4 0.380 0.387 0.006 1 0 no 0.335 0 0
1 22 LYS QE 216 no 55.0 30.6 1.417 4.626 3.209 1 1 yes 1.333 5 5
1 22 LYS QG 178 no 70.0 7.4 0.115 1.547 1.432 3 1 no 0.000 0 0
1 23 ASN QB 59 yes 100.0 100.0 1.336 1.336 0.000 10 2 no 0.000 0 0
1 23 ASN QD 118 no 100.0 100.0 1.037 1.037 0.000 6 2 no 0.000 0 0
1 24 PHE QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QB 45 no 100.0 66.9 0.810 1.210 0.400 11 2 no 0.069 0 0
1 25 GLU QG 83 no 30.0 14.8 0.105 0.712 0.606 8 4 no 0.523 0 2
1 26 ARG QB 161 no 20.0 5.3 0.008 0.144 0.137 4 1 no 0.842 0 3
1 26 ARG QD 177 no 60.0 20.7 0.063 0.305 0.242 3 1 no 0.842 0 7
1 26 ARG QG 153 yes 80.0 69.2 0.350 0.506 0.156 4 0 no 0.889 0 5
1 27 LYS QB 77 no 100.0 99.9 2.094 2.096 0.001 8 0 no 0.132 0 0
1 27 LYS QE 215 no 85.0 86.5 0.015 0.017 0.002 1 1 no 0.581 0 1
1 27 LYS QG 138 yes 90.0 88.3 0.239 0.271 0.032 5 1 no 0.581 0 2
1 28 PHE QB 68 no 80.0 100.0 0.414 0.414 0.000 9 1 no 0.029 0 0
1 29 GLN QB 160 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.039 0 0
1 29 GLN QE 145 yes 100.0 99.9 0.463 0.464 0.001 5 5 no 0.087 0 0
1 29 GLN QG 50 no 95.0 96.3 0.707 0.734 0.027 11 4 no 0.523 0 1
1 30 SER QB 176 no 100.0 100.0 0.079 0.079 0.000 3 0 no 0.000 0 0
1 31 GLU QB 48 no 100.0 99.9 0.892 0.893 0.001 11 3 no 0.073 0 0
1 31 GLU QG 78 yes 85.0 93.8 0.805 0.858 0.053 8 1 no 0.654 0 1
1 32 GLN QB 53 yes 100.0 55.0 0.689 1.252 0.563 11 5 no 0.000 0 0
1 32 GLN QE 169 no 80.0 51.4 0.340 0.661 0.321 4 4 no 0.000 0 0
1 32 GLN QG 101 no 100.0 90.6 3.978 4.390 0.412 7 3 no 0.338 0 0
1 35 GLY QA 175 no 100.0 100.0 0.117 0.117 0.000 3 0 no 0.019 0 0
1 36 SER QB 205 no 55.0 68.2 0.099 0.146 0.046 1 0 no 0.641 0 6
1 37 VAL QG 5 no 80.0 88.6 30.035 33.897 3.862 31 10 yes 2.045 31 43
1 38 SER QB 107 no 100.0 100.0 0.026 0.026 0.000 6 0 no 0.267 0 0
1 39 LYS QB 167 no 80.0 62.5 0.073 0.117 0.044 4 2 no 0.746 0 5
1 39 LYS QE 214 no 15.0 41.8 0.002 0.005 0.003 1 1 no 0.210 0 0
1 39 LYS QG 100 no 70.0 70.3 0.021 0.030 0.009 7 3 no 0.264 0 0
1 40 SER QB 152 no 35.0 43.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 42 GLN QB 42 no 100.0 98.1 1.060 1.080 0.020 12 5 no 0.042 0 0
1 42 GLN QE 36 no 100.0 100.0 0.360 0.361 0.000 14 9 no 0.020 0 0
1 42 GLN QG 74 yes 95.0 77.9 0.177 0.227 0.050 9 4 no 0.818 0 1
1 43 PHE QB 47 yes 95.0 97.9 1.036 1.059 0.023 11 3 no 0.618 0 1
1 44 GLU QB 67 no 100.0 100.0 0.086 0.086 0.000 9 0 no 0.971 0 1
1 44 GLU QG 106 no 90.0 97.0 0.052 0.053 0.002 6 0 no 0.174 0 0
1 45 TYR QB 89 yes 100.0 100.0 0.162 0.162 0.000 7 1 no 0.025 0 0
1 47 TRP QB 86 no 95.0 97.7 0.186 0.191 0.004 7 0 no 0.069 0 0
1 48 CYS QB 32 yes 100.0 71.1 1.869 2.629 0.760 14 5 no 0.017 0 0
1 49 LEU QB 62 no 85.0 97.4 0.392 0.402 0.010 10 4 no 0.332 0 0
1 49 LEU QD 1 yes 75.0 63.2 11.161 17.655 6.494 35 17 yes 2.290 45 70
1 50 VAL QG 3 yes 100.0 97.0 22.406 23.100 0.693 32 13 yes 1.134 3 13
1 51 ARG QB 28 no 100.0 99.8 1.833 1.837 0.003 15 6 no 0.109 0 0
1 51 ARG QD 99 no 80.0 86.3 0.295 0.342 0.047 7 3 no 0.656 0 1
1 51 ARG QG 142 no 80.0 100.0 0.537 0.537 0.000 5 2 no 0.038 0 0
1 52 SER QB 33 no 30.0 21.9 0.222 1.014 0.791 14 6 no 0.980 0 1
1 53 LYS QB 96 no 90.0 97.3 0.140 0.144 0.004 7 2 no 0.186 0 0
1 53 LYS QD 193 no 45.0 74.4 0.179 0.240 0.061 2 1 no 0.938 0 1
1 53 LYS QE 168 no 55.0 74.2 0.059 0.079 0.020 4 3 no 0.638 0 1
1 53 LYS QG 80 no 70.0 54.9 0.167 0.304 0.137 8 2 no 0.638 0 4
1 54 TYR QB 134 no 100.0 100.0 0.549 0.549 0.000 5 0 no 0.000 0 0
1 55 ASN QB 123 yes 85.0 15.4 0.410 2.656 2.246 6 4 no 0.105 0 0
1 55 ASN QD 181 yes 85.0 53.7 1.292 2.406 1.115 3 3 no 0.105 0 0
1 56 GLU QB 159 no 90.0 88.3 0.111 0.125 0.015 4 1 no 0.331 0 0
1 56 GLU QG 192 no 90.0 89.1 0.088 0.099 0.011 2 1 no 0.331 0 0
1 57 ASP QB 38 yes 85.0 15.9 0.208 1.311 1.103 13 6 no 0.331 0 0
1 58 ILE QG 110 no 100.0 100.0 3.094 3.094 0.000 6 1 no 0.036 0 0
1 59 ARG QB 174 no 30.0 15.9 0.016 0.103 0.086 3 0 no 0.591 0 3
1 59 ARG QG 158 no 85.0 81.1 2.088 2.575 0.487 4 1 no 0.723 0 3
1 60 ARG QB 144 no 30.0 48.4 0.018 0.037 0.019 5 3 no 0.202 0 0
1 60 ARG QD 166 no 100.0 99.6 2.294 2.302 0.008 4 2 no 0.078 0 0
1 60 ARG QG 141 no 100.0 34.3 0.308 0.898 0.590 5 2 no 0.125 0 0
1 61 GLY QA 21 no 100.0 82.2 6.833 8.309 1.476 17 9 no 0.244 0 0
1 62 ILE QG 70 yes 95.0 97.8 2.131 2.179 0.048 9 2 no 0.669 0 1
1 63 VAL QG 58 yes 80.0 32.6 1.336 4.099 2.764 10 1 yes 1.690 8 16
1 64 LEU QB 35 yes 100.0 100.0 1.134 1.134 0.000 14 7 no 0.000 0 0
1 64 LEU QD 12 yes 100.0 98.3 12.403 12.620 0.217 26 10 no 0.421 0 0
1 65 LEU QB 30 no 100.0 95.7 0.071 0.074 0.003 15 7 no 0.435 0 0
1 65 LEU QD 14 no 50.0 2.0 0.113 5.576 5.463 23 9 yes 2.497 25 71
1 66 GLU QB 109 yes 100.0 98.8 1.454 1.473 0.018 6 1 no 0.067 0 0
1 66 GLU QG 31 yes 100.0 94.8 2.682 2.830 0.148 14 3 no 0.137 0 0
1 67 GLU QB 117 no 100.0 100.0 0.165 0.165 0.000 6 2 no 0.024 0 0
1 67 GLU QG 133 no 95.0 99.8 0.029 0.029 0.000 5 0 no 0.373 0 0
1 68 LEU QB 71 no 100.0 100.0 0.012 0.012 0.000 9 3 no 0.347 0 0
1 68 LEU QD 9 no 100.0 99.5 8.001 8.043 0.042 28 16 no 0.372 0 0
1 69 LEU QB 103 no 100.0 60.8 1.802 2.963 1.160 7 5 no 0.263 0 0
1 69 LEU QD 4 yes 80.0 57.0 8.042 14.111 6.069 32 16 yes 2.692 15 38
1 70 PRO QB 186 no 70.0 50.1 0.004 0.008 0.004 2 0 no 0.167 0 0
1 70 PRO QD 82 no 100.0 5.4 0.009 0.160 0.151 8 4 no 0.117 0 0
1 70 PRO QG 204 no 35.0 100.0 0.016 0.016 0.000 1 0 no 0.000 0 0
1 71 LYS QB 95 no 80.0 98.3 0.016 0.016 0.000 7 2 no 0.569 0 1
1 71 LYS QD 165 yes 85.0 92.2 0.521 0.565 0.044 4 2 no 0.619 0 2
1 71 LYS QE 213 no 35.0 96.8 0.083 0.086 0.003 1 1 no 0.201 0 0
1 71 LYS QG 88 yes 100.0 99.5 0.781 0.785 0.004 7 1 no 0.201 0 0
1 72 GLY QA 116 no 85.0 100.0 0.723 0.723 0.000 6 2 no 0.017 0 0
1 73 SER QB 151 no 70.0 100.0 0.598 0.598 0.000 4 0 no 0.000 0 0
1 74 LYS QB 150 no 80.0 85.8 0.006 0.007 0.001 4 0 no 0.235 0 0
1 74 LYS QG 203 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 GLU QB 202 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.111 0 0
1 75 GLU QG 132 no 45.0 6.7 0.003 0.051 0.048 5 0 no 0.393 0 0
1 76 GLU QB 57 no 100.0 99.8 2.236 2.240 0.004 10 1 no 0.137 0 0
1 76 GLU QG 131 no 45.0 80.4 0.202 0.251 0.049 5 0 no 0.424 0 0
1 77 GLN QB 137 no 70.0 6.7 0.001 0.010 0.009 5 1 no 0.282 0 0
1 77 GLN QE 66 no 85.0 17.8 0.029 0.163 0.134 10 6 no 0.026 0 0
1 77 GLN QG 20 yes 100.0 93.9 3.456 3.681 0.225 17 7 no 0.060 0 0
1 78 ARG QB 164 no 90.0 73.9 0.879 1.190 0.311 4 2 no 0.647 0 4
1 78 ARG QD 49 no 80.0 52.6 1.420 2.700 1.280 11 4 yes 1.680 6 8
1 78 ARG QG 98 no 30.0 29.3 0.197 0.672 0.475 7 3 no 0.886 0 5
1 79 ASP QB 149 no 85.0 97.3 0.869 0.892 0.024 4 0 no 0.488 0 0
1 80 TYR QB 52 yes 100.0 98.3 1.088 1.106 0.019 11 5 no 0.237 0 0
1 81 VAL QG 8 yes 100.0 95.5 18.029 18.884 0.855 28 8 yes 1.679 5 10
1 82 PHE QB 94 yes 100.0 99.8 3.319 3.326 0.006 7 2 no 0.201 0 0
1 83 TYR QB 102 no 100.0 58.6 0.505 0.862 0.357 7 4 no 0.000 0 0
1 84 LEU QB 25 no 100.0 99.9 3.839 3.843 0.005 15 2 no 0.172 0 0
1 84 LEU QD 15 no 25.0 46.4 2.135 4.598 2.464 23 13 yes 2.341 15 29
1 86 VAL QG 11 no 75.0 84.2 8.948 10.627 1.679 26 3 yes 1.835 6 45
1 87 GLY QA 44 no 100.0 100.0 1.300 1.301 0.001 12 6 no 0.669 0 1
1 88 ASN QB 19 no 100.0 100.0 1.518 1.518 0.000 17 5 no 0.018 0 0
1 88 ASN QD 37 no 100.0 99.5 0.519 0.522 0.003 13 2 no 0.122 0 0
1 89 TYR QB 27 yes 100.0 99.3 0.164 0.165 0.001 15 4 no 0.058 0 0
1 90 ARG QB 61 yes 100.0 100.0 1.273 1.273 0.000 10 3 no 0.007 0 0
1 90 ARG QD 115 yes 90.0 99.0 1.520 1.535 0.015 6 2 no 0.407 0 0
1 90 ARG QG 148 no 100.0 98.7 0.565 0.572 0.007 4 0 no 0.123 0 0
1 91 LEU QB 64 no 85.0 74.8 1.676 2.241 0.565 10 5 yes 1.225 7 12
1 91 LEU QD 24 no 65.0 61.3 4.399 7.180 2.781 16 7 yes 2.400 27 80
1 92 LYS QB 147 no 65.0 62.8 1.113 1.773 0.661 4 0 yes 1.418 6 7
1 92 LYS QD 201 no 45.0 46.6 0.259 0.556 0.297 1 0 yes 1.303 2 6
1 92 LYS QE 196 no 80.0 22.6 0.010 0.046 0.036 2 2 no 0.558 0 1
1 92 LYS QG 114 no 95.0 28.3 0.041 0.145 0.104 6 2 no 0.750 0 3
1 93 GLU QB 122 no 100.0 92.8 1.738 1.872 0.134 6 3 no 0.000 0 0
1 93 GLU QG 121 no 45.0 31.9 0.227 0.712 0.485 6 3 no 0.489 0 0
1 94 TYR QB 41 no 95.0 35.3 0.084 0.239 0.154 12 3 no 0.077 0 0
1 95 GLU QB 173 no 100.0 100.0 0.096 0.096 0.000 3 0 no 0.004 0 0
1 95 GLU QG 130 no 55.0 41.8 0.178 0.426 0.248 5 0 yes 1.371 3 9
1 96 LYS QB 108 no 100.0 99.9 2.500 2.501 0.001 6 1 no 0.069 0 0
1 96 LYS QD 200 no 70.0 17.3 0.020 0.113 0.093 1 0 no 0.681 0 4
1 96 LYS QG 146 no 75.0 55.1 0.063 0.115 0.052 4 0 no 0.563 0 3
1 98 LEU QB 140 no 100.0 81.9 0.328 0.401 0.073 5 2 no 0.260 0 0
1 98 LEU QD 18 no 40.0 58.2 3.620 6.221 2.601 19 9 yes 2.230 35 66
1 99 LYS QB 157 no 70.0 41.8 0.137 0.327 0.190 4 1 no 0.638 0 6
1 99 LYS QD 212 no 70.0 55.4 0.041 0.074 0.033 1 1 no 0.638 0 2
1 99 LYS QG 199 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 TYR QB 40 no 100.0 98.8 0.052 0.052 0.001 12 2 no 0.080 0 0
1 101 VAL QG 6 no 100.0 96.5 28.095 29.106 1.011 31 11 yes 1.288 8 10
1 102 ARG QB 113 yes 100.0 97.7 0.143 0.146 0.003 6 2 no 0.127 0 0
1 102 ARG QD 76 no 90.0 79.3 5.073 6.394 1.321 9 6 no 0.880 0 3
1 102 ARG QG 75 yes 90.0 50.8 0.666 1.311 0.645 9 5 yes 1.366 2 3
1 103 GLY QA 198 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.053 0 0
1 104 LEU QB 43 no 100.0 99.8 3.217 3.225 0.008 12 6 no 0.161 0 0
1 104 LEU QD 10 no 90.0 77.5 12.645 16.327 3.682 27 13 yes 2.575 6 20
1 105 LEU QB 97 yes 100.0 97.9 0.150 0.154 0.003 7 3 no 0.002 0 0
1 105 LEU QD 13 no 55.0 14.6 1.810 12.359 10.549 26 12 yes 3.069 65 91
1 106 GLN QB 129 yes 95.0 93.8 0.561 0.598 0.037 5 0 no 0.836 0 1
1 106 GLN QG 128 no 55.0 95.8 0.048 0.050 0.002 5 0 no 0.134 0 0
1 108 GLU QB 55 no 100.0 100.0 1.353 1.353 0.000 11 7 no 0.049 0 0
1 108 GLU QG 112 no 85.0 89.9 2.994 3.329 0.335 6 2 yes 1.376 4 5
1 109 PRO QB 211 no 85.0 49.6 1.557 3.142 1.584 1 1 no 0.000 0 0
1 109 PRO QD 127 no 75.0 100.0 0.034 0.034 0.000 5 0 no 0.000 0 0
1 109 PRO QG 185 no 100.0 100.0 0.701 0.701 0.000 2 0 no 0.011 0 0
1 110 GLN QB 156 no 20.0 47.4 0.003 0.006 0.003 4 1 no 0.173 0 0
1 110 GLN QE 210 no 5.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 110 GLN QG 105 no 50.0 6.9 0.002 0.026 0.024 6 0 no 0.222 0 0
1 111 ASN QB 29 no 85.0 47.2 0.179 0.379 0.200 15 7 no 0.210 0 0
1 111 ASN QD 39 no 100.0 96.6 1.255 1.299 0.044 13 7 no 0.054 0 0
1 112 ASN QB 93 no 100.0 99.9 1.049 1.050 0.001 7 2 no 0.088 0 0
1 112 ASN QD 209 no 40.0 100.0 0.031 0.031 0.000 1 1 no 0.000 0 0
1 113 GLN QB 56 no 100.0 99.9 1.168 1.168 0.001 10 1 no 0.118 0 0
1 113 GLN QE 180 no 95.0 100.0 0.415 0.415 0.000 3 2 no 0.000 0 0
1 113 GLN QG 136 no 90.0 97.1 0.167 0.172 0.005 5 1 no 0.317 0 0
1 115 LYS QB 120 no 100.0 83.3 3.704 4.448 0.744 6 3 no 0.205 0 0
1 115 LYS QD 172 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 115 LYS QE 191 no 75.0 6.5 0.142 2.182 2.040 2 1 no 0.000 0 0
1 115 LYS QG 92 no 75.0 3.2 0.008 0.261 0.253 7 2 no 0.550 0 1
1 116 GLU QB 91 yes 100.0 100.0 2.930 2.930 0.000 7 2 no 0.043 0 0
1 116 GLU QG 87 no 45.0 14.0 0.055 0.393 0.338 7 1 no 0.360 0 0
1 117 LEU QB 51 no 50.0 90.3 0.111 0.123 0.012 11 5 no 0.326 0 0
1 117 LEU QD 2 no 65.0 40.8 6.771 16.586 9.815 34 11 yes 2.618 60 91
1 118 GLU QB 65 no 80.0 44.5 1.116 2.507 1.390 10 6 no 0.504 0 1
1 118 GLU QG 85 no 70.0 47.7 1.063 2.229 1.166 8 5 no 0.000 0 0
1 119 ARG QB 190 no 85.0 97.7 0.183 0.188 0.004 2 1 no 0.159 0 0
1 119 ARG QD 208 no 25.0 94.5 0.073 0.078 0.004 1 1 no 0.159 0 0
1 119 ARG QG 111 no 80.0 81.5 2.347 2.881 0.534 6 2 no 0.744 0 9
1 120 LEU QB 73 no 65.0 6.5 0.156 2.386 2.230 9 4 no 0.070 0 0
1 120 LEU QD 22 yes 90.0 68.7 5.390 7.844 2.454 17 10 yes 1.850 3 10
1 121 ILE QG 26 no 100.0 89.4 0.687 0.769 0.082 15 3 no 0.026 0 0
1 122 ASP QB 69 no 95.0 31.5 0.187 0.595 0.407 9 2 yes 1.222 5 8
1 123 LYS QB 171 no 75.0 99.7 0.031 0.031 0.000 3 0 no 0.029 0 0
1 123 LYS QG 126 no 90.0 78.2 0.049 0.062 0.014 5 0 no 0.444 0 0
1 125 MET QB 125 yes 95.0 95.3 0.505 0.530 0.025 5 0 no 0.621 0 1
1 125 MET QG 46 yes 100.0 99.7 0.170 0.171 0.001 11 3 no 0.077 0 0
1 126 LYS QB 184 no 55.0 22.8 0.002 0.009 0.007 2 0 no 0.235 0 0
1 126 LYS QD 189 no 40.0 40.4 0.042 0.104 0.062 2 1 yes 1.019 1 2
1 126 LYS QG 135 no 75.0 38.3 0.011 0.029 0.018 5 1 no 0.390 0 0
1 127 LYS QB 197 no 90.0 40.8 0.020 0.049 0.029 1 0 no 0.448 0 0
1 127 LYS QD 170 no 90.0 97.5 1.621 1.663 0.042 3 0 no 0.804 0 1
1 127 LYS QG 183 no 45.0 98.4 0.052 0.053 0.001 2 0 no 0.130 0 0
1 128 SER QB 182 no 5.0 33.7 0.000 0.000 0.000 2 0 no 0.072 0 0
1 129 GLY QA 195 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.018 0 0
1 130 PRO QD 194 no 35.0 100.0 0.041 0.041 0.000 2 2 no 0.018 0 0
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