NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593805 |
2n3j   |
25645 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 204
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 9.3
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 21.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 54.304
_Stereo_assign_list.Total_e_high_states 438.640
_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 12 HIS QB 164 no 90.0 26.5 1.562 5.902 4.340 6 0 yes 3.120 16 24
1 15 ASP QB 150 no 50.0 11.6 0.023 0.197 0.174 8 2 no 0.641 0 3
1 16 ARG QB 122 no 100.0 99.4 1.292 1.299 0.007 11 3 no 0.166 0 0
1 16 ARG QD 193 no 40.0 33.5 0.128 0.383 0.254 3 0 no 0.986 0 3
1 16 ARG QG 140 yes 100.0 99.3 2.317 2.332 0.015 9 6 no 0.296 0 0
1 17 TRP QB 89 no 100.0 89.4 1.316 1.472 0.156 14 2 no 0.571 0 3
1 18 ARG QB 118 no 100.0 97.2 0.611 0.628 0.018 11 2 no 0.301 0 0
1 18 ARG QG 138 no 100.0 84.9 3.014 3.552 0.537 9 3 yes 1.862 10 15
1 19 VAL QG 15 no 100.0 98.3 8.119 8.257 0.138 34 11 yes 2.102 10 10
1 20 SER QB 30 no 90.0 46.0 0.200 0.435 0.235 24 8 no 0.577 0 1
1 21 LEU QB 100 no 100.0 72.3 0.073 0.102 0.028 13 5 no 0.321 0 0
1 21 LEU QD 10 no 100.0 96.9 24.415 25.188 0.774 44 12 yes 1.110 2 6
1 22 ASP QB 175 no 60.0 24.7 0.327 1.325 0.998 5 0 yes 1.572 6 8
1 23 VAL QG 183 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.413 0 0
1 24 ASN QB 128 no 60.0 30.9 0.173 0.562 0.388 11 7 no 0.901 0 6
1 24 ASN QD 78 no 100.0 82.3 0.565 0.687 0.122 16 14 no 0.487 0 0
1 28 PRO QB 85 no 100.0 92.4 1.202 1.301 0.099 15 4 no 0.306 0 0
1 28 PRO QD 99 no 70.0 21.5 0.020 0.092 0.072 13 5 no 0.306 0 0
1 28 PRO QG 202 yes 100.0 100.0 0.400 0.400 0.000 1 0 no 0.000 0 0
1 29 ASP QB 163 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.182 0 0
1 30 GLU QB 91 no 100.0 98.7 2.399 2.430 0.030 14 4 no 0.204 0 0
1 30 GLU QG 74 no 30.0 5.7 0.007 0.118 0.111 16 4 no 0.359 0 0
1 31 LEU QB 107 no 100.0 97.8 0.431 0.441 0.010 12 5 no 0.124 0 0
1 31 LEU QD 6 no 100.0 91.8 2.519 2.744 0.225 53 23 no 0.339 0 0
1 34 LYS QB 61 no 100.0 100.0 0.654 0.655 0.000 17 0 no 0.049 0 0
1 36 LYS QB 146 no 100.0 92.9 0.621 0.668 0.047 8 0 no 0.265 0 0
1 37 ASP QB 134 no 100.0 98.2 0.899 0.916 0.017 10 3 no 0.363 0 0
1 38 GLY QA 18 yes 100.0 89.8 1.343 1.496 0.153 33 11 no 0.463 0 0
1 40 VAL QG 20 no 100.0 99.1 18.935 19.099 0.165 33 13 no 0.374 0 0
1 41 GLU QG 57 no 100.0 31.5 0.088 0.279 0.191 18 6 no 0.547 0 1
1 42 ILE QG 63 no 90.0 78.6 1.216 1.546 0.331 17 1 no 0.930 0 2
1 44 GLY QA 67 no 100.0 89.0 0.685 0.770 0.085 17 7 no 0.318 0 0
1 45 LYS QB 172 no 100.0 99.9 2.080 2.081 0.001 6 3 no 0.100 0 0
1 45 LYS QG 158 no 100.0 99.6 2.110 2.119 0.009 7 2 no 0.232 0 0
1 46 HIS QB 192 no 20.0 96.2 0.024 0.025 0.001 3 0 no 0.079 0 0
1 47 GLU QG 182 no 70.0 56.0 0.089 0.159 0.070 4 0 no 0.446 0 0
1 48 GLU QG 47 no 100.0 65.7 1.246 1.897 0.651 20 9 yes 1.099 3 6
1 49 ARG QB 171 no 100.0 98.9 1.264 1.278 0.013 6 3 no 0.217 0 0
1 49 ARG QD 154 no 50.0 71.4 0.031 0.043 0.012 8 3 no 0.217 0 0
1 49 ARG QG 136 no 50.0 12.1 0.012 0.098 0.086 10 4 no 0.502 0 1
1 50 GLN QB 133 no 100.0 96.5 1.164 1.206 0.042 10 3 yes 1.168 1 8
1 50 GLN QE 111 no 100.0 50.4 2.130 4.221 2.092 12 7 yes 1.935 9 9
1 50 GLN QG 84 no 100.0 96.3 1.324 1.375 0.051 15 4 no 0.238 0 0
1 51 ASP QB 145 no 70.0 43.5 0.084 0.193 0.109 8 0 no 0.353 0 0
1 52 GLU QG 181 no 90.0 19.1 0.004 0.020 0.016 4 0 no 0.232 0 0
1 53 HIS QB 65 no 100.0 96.5 1.506 1.561 0.055 17 3 no 0.291 0 0
1 54 GLY QA 21 no 60.0 8.0 0.023 0.289 0.266 31 13 no 0.610 0 5
1 55 TYR QB 72 no 100.0 97.8 2.455 2.511 0.056 16 2 no 0.730 0 2
1 56 ILE QG 79 no 70.0 8.6 0.005 0.063 0.058 15 0 no 0.265 0 0
1 57 SER QB 38 no 60.0 69.7 0.562 0.805 0.244 21 3 no 0.626 0 2
1 58 ARG QB 144 no 100.0 99.7 0.056 0.056 0.000 8 0 no 0.291 0 0
1 58 ARG QD 198 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.134 0 0
1 58 ARG QG 102 no 90.0 89.3 0.081 0.091 0.010 12 0 no 0.399 0 0
1 59 CYS QB 98 no 100.0 68.3 1.022 1.496 0.474 13 5 yes 0.801 0 10
1 60 PHE QB 191 no 100.0 100.0 0.012 0.012 0.000 3 0 no 0.188 0 0
1 62 ARG QB 197 no 50.0 42.7 0.010 0.024 0.014 2 0 no 0.273 0 0
1 62 ARG QD 53 no 100.0 94.9 2.949 3.107 0.158 18 2 no 0.607 0 2
1 62 ARG QG 114 no 30.0 46.5 0.230 0.493 0.264 11 1 no 0.720 0 2
1 63 LYS QB 166 no 90.0 81.1 0.028 0.035 0.007 6 1 no 0.144 0 0
1 63 LYS QD 185 no 90.0 88.8 0.047 0.053 0.006 4 3 no 0.461 0 0
1 63 LYS QE 42 no 90.0 32.9 0.057 0.173 0.116 21 11 no 0.460 0 0
1 63 LYS QG 59 yes 100.0 66.5 0.134 0.202 0.068 18 10 no 0.360 0 0
1 64 TYR QB 13 no 50.0 26.1 0.060 0.230 0.170 36 25 yes 1.105 4 10
1 66 LEU QB 26 no 100.0 88.3 1.585 1.795 0.210 25 14 no 0.416 0 0
1 66 LEU QD 8 no 100.0 97.6 14.278 14.636 0.358 47 17 no 0.473 0 0
1 67 PRO QB 127 no 100.0 93.6 0.951 1.017 0.065 11 7 no 0.295 0 0
1 67 PRO QD 76 no 100.0 91.7 0.396 0.432 0.036 16 7 no 0.337 0 0
1 67 PRO QG 156 no 100.0 100.0 0.090 0.090 0.000 8 5 no 0.268 0 0
1 68 PRO QB 153 no 100.0 95.3 0.863 0.906 0.043 8 3 no 0.337 0 0
1 68 PRO QD 204 no 100.0 100.0 0.062 0.062 0.000 1 1 no 0.268 0 0
1 69 GLY QA 69 no 90.0 38.4 0.069 0.181 0.112 17 8 no 0.331 0 0
1 70 VAL QG 2 no 100.0 90.6 18.718 20.650 1.933 66 33 no 0.461 0 0
1 71 ASP QB 51 yes 100.0 62.3 0.158 0.254 0.096 19 10 no 0.392 0 0
1 72 PRO QB 106 no 100.0 28.7 0.030 0.104 0.074 12 5 no 0.264 0 0
1 72 PRO QD 71 no 90.0 26.2 0.054 0.205 0.151 17 11 no 0.461 0 0
1 72 PRO QG 95 yes 100.0 99.8 1.002 1.004 0.002 14 8 no 0.106 0 0
1 74 GLN QB 34 no 70.0 47.0 0.146 0.310 0.164 22 3 no 0.607 0 2
1 74 GLN QE 49 no 100.0 91.9 1.807 1.965 0.158 19 7 no 0.461 0 0
1 75 VAL QG 149 no 80.0 40.8 0.007 0.016 0.010 8 2 no 0.260 0 0
1 76 SER QB 162 no 90.0 91.6 0.109 0.119 0.010 6 0 no 0.142 0 0
1 77 SER QB 28 no 100.0 27.5 0.356 1.296 0.940 24 7 yes 1.094 4 9
1 78 SER QB 132 no 100.0 97.3 0.905 0.930 0.025 10 3 no 0.105 0 0
1 79 LEU QB 56 no 100.0 99.3 0.697 0.702 0.005 18 6 no 0.243 0 0
1 79 LEU QD 4 no 100.0 94.4 20.611 21.824 1.213 59 22 yes 0.977 0 13
1 80 SER QB 117 no 100.0 96.8 1.873 1.935 0.062 11 2 no 0.326 0 0
1 81 PRO QB 170 no 100.0 100.0 0.007 0.007 0.000 6 3 no 0.000 0 0
1 81 PRO QD 109 no 100.0 99.1 1.200 1.211 0.011 12 6 no 0.155 0 0
1 81 PRO QG 177 no 100.0 76.8 0.069 0.090 0.021 5 1 no 0.199 0 0
1 82 GLU QB 124 no 100.0 99.6 5.015 5.036 0.020 11 4 no 0.207 0 0
1 83 GLY QA 32 no 100.0 94.7 1.752 1.849 0.097 24 12 yes 1.354 10 10
1 85 LEU QB 36 no 100.0 87.8 0.078 0.089 0.011 22 7 yes 1.475 10 10
1 85 LEU QD 201 no 100.0 99.9 0.472 0.473 0.000 1 0 no 0.047 0 0
1 87 VAL QG 12 no 100.0 91.8 11.437 12.453 1.016 42 12 yes 1.091 4 9
1 88 GLU QB 23 yes 100.0 81.2 3.525 4.343 0.818 26 5 yes 1.139 1 11
1 90 PRO QB 44 yes 100.0 98.5 1.359 1.379 0.021 20 1 no 0.188 0 0
1 90 PRO QD 40 no 100.0 94.1 4.563 4.851 0.288 21 5 no 0.535 0 1
1 90 PRO QG 190 no 100.0 78.9 0.002 0.003 0.001 3 0 no 0.111 0 0
1 91 MET QB 87 no 80.0 41.7 0.542 1.300 0.757 15 7 yes 1.414 3 6
1 91 MET QG 83 no 70.0 22.9 1.004 4.385 3.382 15 4 yes 3.510 6 11
1 92 PRO QB 121 no 100.0 66.2 0.014 0.021 0.007 11 3 no 0.168 0 0
1 92 PRO QG 93 no 50.0 78.8 0.075 0.095 0.020 14 6 no 0.139 0 0
1 93 LYS QB 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 HIS QB 161 no 60.0 1.5 0.072 4.681 4.609 6 0 yes 3.366 13 28
2 15 ASP QB 148 no 60.0 1.5 0.012 0.787 0.775 8 2 yes 1.336 1 6
2 16 ARG QB 120 no 100.0 97.6 0.704 0.722 0.017 11 3 no 0.290 0 0
2 16 ARG QD 189 no 80.0 79.6 0.247 0.311 0.063 3 0 no 0.447 0 0
2 16 ARG QG 139 yes 80.0 56.1 0.982 1.752 0.770 9 6 yes 1.651 4 4
2 17 TRP QB 88 no 100.0 82.6 1.022 1.236 0.215 14 2 yes 1.127 1 10
2 18 ARG QB 116 no 100.0 98.6 0.670 0.679 0.010 11 2 no 0.276 0 0
2 18 ARG QG 137 no 100.0 82.3 2.978 3.617 0.639 9 3 yes 1.884 10 16
2 19 VAL QG 14 no 100.0 98.5 8.465 8.592 0.127 34 11 yes 2.111 10 10
2 20 SER QB 29 no 100.0 62.9 0.260 0.413 0.153 24 8 no 0.460 0 0
2 21 LEU QB 97 no 100.0 82.7 0.093 0.113 0.019 13 5 no 0.286 0 0
2 21 LEU QD 9 no 100.0 97.5 27.044 27.729 0.684 44 12 yes 1.004 1 7
2 22 ASP QB 174 no 70.0 23.3 0.284 1.219 0.935 5 0 yes 1.600 6 7
2 23 VAL QG 180 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.442 0 0
2 24 ASN QB 126 no 50.0 38.5 0.157 0.407 0.250 11 7 no 0.799 0 4
2 24 ASN QD 77 no 100.0 81.6 0.487 0.596 0.109 16 14 no 0.459 0 0
2 28 PRO QB 82 no 100.0 91.6 1.180 1.288 0.108 15 4 no 0.316 0 0
2 28 PRO QD 96 no 70.0 33.9 0.035 0.104 0.069 13 5 no 0.316 0 0
2 28 PRO QG 200 yes 100.0 100.0 0.525 0.525 0.000 1 0 no 0.000 0 0
2 29 ASP QB 160 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.217 0 0
2 30 GLU QB 90 no 100.0 99.0 1.772 1.790 0.018 14 4 no 0.263 0 0
2 30 GLU QG 73 no 90.0 6.4 0.011 0.168 0.157 16 4 no 0.674 0 1
2 31 LEU QB 105 no 100.0 96.3 0.409 0.424 0.016 12 5 no 0.187 0 0
2 31 LEU QD 5 no 100.0 92.8 2.876 3.097 0.221 53 23 no 0.330 0 0
2 34 LYS QB 60 no 100.0 100.0 0.721 0.721 0.000 17 0 no 0.044 0 0
2 36 LYS QB 143 no 100.0 90.7 0.591 0.652 0.061 8 0 no 0.398 0 0
2 37 ASP QB 131 no 100.0 87.8 0.705 0.803 0.098 10 3 no 0.492 0 0
2 38 GLY QA 17 yes 100.0 95.9 1.288 1.343 0.055 33 11 yes 2.416 10 10
2 40 VAL QG 19 no 100.0 99.0 20.099 20.297 0.199 33 13 no 0.615 0 1
2 41 GLU QG 55 yes 100.0 39.6 0.107 0.271 0.164 18 6 no 0.216 0 0
2 42 ILE QG 62 no 90.0 77.9 1.123 1.441 0.318 17 1 no 0.933 0 3
2 44 GLY QA 66 no 100.0 90.2 0.690 0.765 0.075 17 7 no 0.314 0 0
2 45 LYS QB 169 no 100.0 99.9 2.023 2.026 0.003 6 3 no 0.107 0 0
2 45 LYS QG 157 no 100.0 99.7 3.104 3.114 0.010 7 2 no 0.240 0 0
2 46 HIS QB 188 no 90.0 82.7 0.002 0.003 0.000 3 0 no 0.119 0 0
2 47 GLU QG 179 no 60.0 49.8 0.052 0.104 0.052 4 0 no 0.435 0 0
2 48 GLU QG 46 no 100.0 72.2 0.992 1.373 0.382 20 9 yes 1.008 1 5
2 49 ARG QB 168 no 100.0 99.5 0.838 0.842 0.004 6 3 no 0.142 0 0
2 49 ARG QD 152 no 70.0 76.7 0.031 0.040 0.009 8 3 no 0.209 0 0
2 49 ARG QG 135 no 90.0 41.9 0.011 0.027 0.016 10 4 no 0.295 0 0
2 50 GLN QB 130 no 100.0 99.1 1.268 1.279 0.011 10 3 yes 1.226 7 9
2 50 GLN QE 110 no 100.0 66.4 2.622 3.951 1.330 12 7 yes 1.667 6 8
2 50 GLN QG 81 no 100.0 97.1 1.613 1.661 0.048 15 4 no 0.225 0 0
2 51 ASP QB 142 no 60.0 38.8 0.062 0.160 0.098 8 0 no 0.385 0 0
2 52 GLU QG 178 no 100.0 0.6 0.000 0.017 0.017 4 0 no 0.278 0 0
2 53 HIS QB 64 no 100.0 97.1 2.197 2.264 0.067 17 3 no 0.094 0 0
2 54 GLY QA 24 no 60.0 67.9 0.945 1.392 0.447 25 11 yes 0.752 0 6
2 55 TYR QB 52 no 100.0 99.2 2.813 2.837 0.024 18 2 no 0.360 0 0
2 56 ILE QG 112 yes 100.0 100.0 0.120 0.120 0.000 11 0 no 0.000 0 0
2 57 SER QB 37 no 80.0 18.6 0.052 0.278 0.227 21 3 no 0.628 0 2
2 58 ARG QB 141 no 80.0 47.5 0.022 0.047 0.025 8 0 no 0.286 0 0
2 58 ARG QD 195 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.195 0 0
2 58 ARG QG 101 no 40.0 71.5 0.078 0.110 0.031 12 0 no 0.221 0 0
2 59 CYS QB 104 no 100.0 97.6 0.539 0.552 0.013 12 5 no 0.207 0 0
2 60 PHE QB 187 no 100.0 100.0 0.018 0.018 0.000 3 0 no 0.252 0 0
2 62 ARG QB 173 no 20.0 5.2 0.001 0.016 0.015 6 4 no 0.118 0 0
2 62 ARG QD 45 no 100.0 96.6 3.143 3.254 0.111 20 2 no 0.287 0 0
2 62 ARG QG 113 yes 100.0 37.4 0.173 0.462 0.289 11 1 no 0.692 0 3
2 63 LYS QB 165 no 10.0 5.1 0.002 0.047 0.044 6 1 no 0.452 0 0
2 63 LYS QD 184 no 90.0 82.4 0.077 0.093 0.016 4 3 no 0.550 0 2
2 63 LYS QE 41 no 90.0 48.3 0.111 0.230 0.119 21 11 no 0.464 0 0
2 63 LYS QG 58 yes 100.0 83.5 0.229 0.274 0.045 18 10 no 0.341 0 0
2 64 TYR QB 16 no 40.0 45.2 0.109 0.241 0.132 34 23 yes 1.166 9 10
2 66 LEU QB 25 no 100.0 59.6 0.484 0.812 0.328 25 14 yes 0.829 0 22
2 66 LEU QD 7 no 100.0 97.3 11.826 12.150 0.323 47 17 no 0.476 0 0
2 67 PRO QB 125 no 100.0 61.3 0.563 0.918 0.355 11 7 no 0.174 0 0
2 67 PRO QD 75 no 100.0 88.1 0.471 0.535 0.064 16 7 no 0.365 0 0
2 67 PRO QG 155 no 90.0 83.0 0.015 0.018 0.003 8 5 no 0.253 0 0
2 68 PRO QB 151 no 100.0 85.5 0.706 0.826 0.120 8 3 no 0.365 0 0
2 68 PRO QD 203 no 90.0 98.9 0.008 0.008 0.000 1 1 no 0.253 0 0
2 69 GLY QA 68 yes 90.0 50.8 0.127 0.250 0.123 17 8 yes 1.119 1 5
2 70 VAL QG 1 no 100.0 86.3 15.897 18.430 2.534 66 33 yes 0.894 0 9
2 71 ASP QB 50 no 30.0 18.8 0.062 0.330 0.268 19 10 no 0.449 0 0
2 72 PRO QB 103 no 70.0 29.7 0.041 0.139 0.098 12 5 no 0.310 0 0
2 72 PRO QD 70 no 60.0 12.1 0.024 0.197 0.173 17 11 no 0.495 0 0
2 72 PRO QG 94 yes 100.0 99.7 0.925 0.927 0.002 14 8 no 0.139 0 0
2 74 GLN QB 33 no 50.0 34.6 0.158 0.456 0.298 22 3 no 0.529 0 1
2 74 GLN QE 48 no 100.0 94.5 1.977 2.092 0.115 19 7 no 0.654 0 3
2 75 VAL QG 147 no 90.0 62.4 0.066 0.106 0.040 8 2 no 0.567 0 2
2 76 SER QB 159 no 90.0 92.2 0.171 0.186 0.014 6 0 no 0.185 0 0
2 77 SER QB 27 no 100.0 21.2 0.310 1.460 1.151 24 7 yes 1.099 5 10
2 78 SER QB 129 no 100.0 98.0 0.980 1.000 0.020 10 3 no 0.146 0 0
2 79 LEU QB 54 no 100.0 99.6 0.742 0.745 0.003 18 6 no 0.252 0 0
2 79 LEU QD 3 no 100.0 94.4 21.321 22.587 1.266 59 22 yes 1.025 1 17
2 80 SER QB 115 no 100.0 98.4 2.021 2.053 0.032 11 2 no 0.212 0 0
2 81 PRO QB 167 no 100.0 100.0 0.010 0.010 0.000 6 3 no 0.000 0 0
2 81 PRO QD 108 no 100.0 99.0 1.210 1.222 0.012 12 6 no 0.159 0 0
2 81 PRO QG 176 no 100.0 76.4 0.070 0.091 0.022 5 1 no 0.192 0 0
2 82 GLU QB 123 no 100.0 99.8 5.394 5.405 0.011 11 4 no 0.159 0 0
2 83 GLY QA 31 no 100.0 94.2 2.037 2.162 0.125 24 12 yes 1.272 7 10
2 85 LEU QB 35 no 100.0 93.5 0.135 0.145 0.009 22 7 yes 1.467 10 10
2 85 LEU QD 199 no 100.0 100.0 0.381 0.381 0.000 1 0 no 0.023 0 0
2 87 VAL QG 11 no 100.0 90.5 10.811 11.949 1.138 42 12 yes 1.096 4 10
2 88 GLU QB 22 yes 100.0 79.4 3.186 4.013 0.828 26 5 yes 0.924 0 13
2 90 PRO QB 43 yes 100.0 95.0 1.795 1.889 0.094 20 1 no 0.527 0 1
2 90 PRO QD 39 no 100.0 87.0 3.880 4.459 0.578 21 5 yes 1.130 2 6
2 90 PRO QG 186 no 100.0 86.9 0.012 0.014 0.002 3 0 no 0.171 0 0
2 91 MET QB 86 no 100.0 74.9 2.904 3.876 0.973 15 7 yes 1.729 8 15
2 91 MET QG 80 no 90.0 57.7 2.122 3.677 1.556 15 4 yes 1.959 5 14
2 92 PRO QB 119 no 10.0 23.3 0.007 0.032 0.024 11 3 no 0.270 0 0
2 92 PRO QG 92 no 90.0 92.1 0.397 0.431 0.034 14 6 no 0.154 0 0
2 93 LYS QB 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
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