NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
603296 |
2mxc   |
25402 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mxc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 254
_Stereo_assign_list.Swap_count 73
_Stereo_assign_list.Swap_percentage 28.7
_Stereo_assign_list.Deassign_count 36
_Stereo_assign_list.Deassign_percentage 14.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 65.181
_Stereo_assign_list.Total_e_high_states 710.484
_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 9 VAL QG 240 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 GLU QB 185 no 20.0 8.8 0.008 0.086 0.079 9 1 no 0.717 0 4
1 13 GLU QG 237 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 ASP QB 171 no 50.0 53.0 0.019 0.035 0.017 10 0 no 0.241 0 0
1 19 ARG QB 225 no 100.0 94.3 0.056 0.060 0.003 3 3 no 0.055 0 0
1 19 ARG QD 254 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 ARG QB 124 no 35.0 11.4 0.057 0.504 0.447 16 9 yes 1.042 1 10
1 20 ARG QD 219 no 60.0 47.7 0.010 0.020 0.011 3 1 no 0.288 0 0
1 20 ARG QG 216 no 35.0 24.3 0.022 0.091 0.069 4 2 no 0.422 0 0
1 21 LEU QB 192 no 95.0 90.2 0.109 0.121 0.012 8 1 no 0.188 0 0
1 21 LEU QD 177 no 90.0 89.8 1.939 2.159 0.220 10 3 yes 1.541 2 2
1 22 ILE QG 136 no 85.0 61.0 0.414 0.680 0.265 14 1 yes 1.228 2 6
1 24 LYS QB 165 no 80.0 68.0 0.171 0.251 0.080 11 4 no 0.640 0 4
1 24 LYS QD 231 no 60.0 90.3 0.450 0.499 0.048 2 1 yes 1.375 5 7
1 24 LYS QE 203 yes 75.0 61.2 0.314 0.513 0.199 6 2 yes 1.430 1 4
1 24 LYS QG 222 no 55.0 61.4 0.216 0.351 0.135 3 2 yes 0.931 0 11
1 25 PRO QB 197 no 100.0 99.8 0.915 0.917 0.002 7 5 no 0.107 0 0
1 25 PRO QD 78 no 100.0 98.1 2.150 2.192 0.042 22 14 no 0.190 0 0
1 25 PRO QG 208 no 100.0 100.0 0.714 0.714 0.000 6 5 no 0.026 0 0
1 26 GLN QB 164 no 55.0 15.3 0.057 0.372 0.315 11 3 no 0.873 0 9
1 26 GLN QE 202 no 100.0 93.9 0.083 0.088 0.005 6 2 no 0.538 0 1
1 26 GLN QG 227 no 80.0 65.0 0.031 0.047 0.017 2 0 no 0.720 0 1
1 27 ASN QB 190 no 50.0 6.2 0.026 0.417 0.392 9 5 no 0.307 0 0
1 27 ASN QD 212 yes 100.0 98.6 0.443 0.450 0.006 5 4 no 0.199 0 0
1 28 LEU QD 188 no 100.0 99.9 2.668 2.670 0.002 9 3 no 0.087 0 0
1 29 ASN QB 152 no 95.0 91.5 0.552 0.604 0.051 13 7 no 0.737 0 1
1 29 ASN QD 151 yes 95.0 88.0 0.938 1.066 0.128 13 7 yes 1.294 1 2
1 32 TYR QB 140 no 100.0 98.6 1.389 1.409 0.020 14 2 no 0.573 0 1
1 33 GLY QA 150 no 100.0 93.6 0.191 0.204 0.013 13 7 no 0.157 0 0
1 34 PRO QB 91 no 100.0 49.5 0.744 1.504 0.760 20 16 no 0.267 0 0
1 34 PRO QD 218 no 100.0 99.7 2.763 2.770 0.007 4 4 no 0.110 0 0
1 34 PRO QG 217 yes 100.0 97.5 0.732 0.752 0.019 4 4 no 0.148 0 0
1 35 PRO QB 159 yes 100.0 99.8 2.661 2.666 0.005 12 7 no 0.151 0 0
1 35 PRO QD 90 yes 100.0 74.8 0.766 1.025 0.259 20 14 no 0.190 0 0
1 35 PRO QG 253 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 36 SER QB 252 no 45.0 30.1 0.005 0.016 0.011 1 1 no 0.453 0 0
1 37 ASN QB 42 no 100.0 93.4 0.980 1.049 0.069 26 10 no 0.280 0 0
1 37 ASN QD 67 no 55.0 79.0 0.309 0.390 0.082 23 12 yes 0.848 0 11
1 38 PHE QB 172 yes 100.0 100.0 0.138 0.138 0.000 10 1 no 0.000 0 0
1 39 LEU QB 52 no 100.0 99.8 3.771 3.777 0.006 25 15 no 0.119 0 0
1 39 LEU QD 1 no 100.0 99.6 35.300 35.457 0.157 72 35 no 0.328 0 0
1 40 GLU QB 226 no 100.0 94.4 0.005 0.005 0.000 2 0 no 0.054 0 0
1 41 ILE QG 59 yes 100.0 97.7 2.917 2.985 0.068 24 12 no 0.298 0 0
1 42 ASP QB 221 yes 90.0 91.5 2.541 2.777 0.235 3 2 no 0.376 0 0
1 43 VAL QG 12 no 100.0 99.6 30.452 30.583 0.131 48 16 no 0.294 0 0
1 44 SER QB 88 no 75.0 79.6 3.127 3.927 0.800 20 12 no 0.950 0 6
1 45 ASN QB 56 yes 100.0 93.4 1.598 1.711 0.114 25 18 no 0.378 0 0
1 45 ASN QD 97 yes 100.0 96.9 1.180 1.218 0.037 19 11 no 0.428 0 0
1 46 PRO QB 99 no 80.0 7.1 0.015 0.218 0.202 19 12 no 0.456 0 0
1 46 PRO QD 96 yes 85.0 45.5 0.131 0.288 0.157 19 11 no 0.441 0 0
1 46 PRO QG 82 no 40.0 23.4 0.014 0.059 0.045 21 12 no 0.362 0 0
1 47 GLN QB 47 no 95.0 35.8 0.191 0.535 0.343 26 18 no 0.609 0 8
1 47 GLN QE 100 yes 100.0 99.3 0.811 0.817 0.006 19 13 no 0.248 0 0
1 47 GLN QG 126 no 100.0 94.2 0.082 0.087 0.005 16 13 no 0.362 0 0
1 49 VAL QG 13 no 100.0 94.3 9.271 9.832 0.561 42 17 no 0.609 0 8
1 50 GLY QA 65 no 100.0 99.6 1.647 1.653 0.006 23 10 no 0.115 0 0
1 51 VAL QG 95 no 100.0 97.4 16.123 16.551 0.428 19 8 no 0.189 0 0
1 52 GLY QA 118 yes 100.0 99.7 1.496 1.501 0.004 16 4 no 0.123 0 0
1 53 ARG QB 156 no 95.0 91.3 0.065 0.071 0.006 12 3 no 0.384 0 0
1 53 ARG QG 230 no 100.0 100.0 0.099 0.099 0.000 2 1 no 0.000 0 0
1 54 GLY QA 155 no 100.0 99.4 3.201 3.221 0.020 12 3 no 0.202 0 0
1 55 ARG QB 92 yes 100.0 99.9 5.854 5.860 0.006 19 7 no 0.129 0 0
1 55 ARG QD 75 no 75.0 14.2 0.085 0.597 0.512 22 11 yes 1.001 1 14
1 55 ARG QG 94 yes 100.0 98.1 1.069 1.089 0.020 19 8 no 0.165 0 0
1 56 PHE QB 154 no 100.0 100.0 0.001 0.001 0.000 12 0 no 0.140 0 0
1 59 TYR QB 176 no 30.0 97.0 0.002 0.002 0.000 10 3 no 0.020 0 0
1 60 GLU QB 89 yes 100.0 24.6 0.286 1.162 0.875 20 14 no 0.250 0 0
1 60 GLU QG 37 yes 75.0 17.9 0.996 5.573 4.577 27 17 yes 2.177 23 27
1 61 ILE QG 63 no 100.0 99.9 1.630 1.632 0.002 23 7 no 0.066 0 0
1 62 ARG QB 57 no 80.0 4.5 0.123 2.731 2.608 24 8 yes 1.711 2 3
1 62 ARG QD 251 no 95.0 72.6 0.011 0.015 0.004 1 1 no 0.000 0 0
1 62 ARG QG 93 no 55.0 36.6 0.354 0.967 0.613 19 8 no 0.561 0 1
1 63 VAL QG 10 no 100.0 83.1 29.356 35.309 5.953 52 27 no 0.319 0 0
1 64 LYS QB 20 yes 100.0 99.6 4.847 4.866 0.020 32 14 no 0.128 0 0
1 64 LYS QD 239 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 LYS QE 229 no 100.0 100.0 0.125 0.125 0.000 2 1 no 0.000 0 0
1 64 LYS QG 107 no 100.0 99.7 3.615 3.626 0.011 17 5 no 0.148 0 0
1 66 ASN QB 196 no 95.0 100.0 0.002 0.002 0.000 7 4 no 0.000 0 0
1 66 ASN QD 51 no 95.0 89.3 0.324 0.363 0.039 25 11 no 0.576 0 2
1 67 LEU QB 22 yes 100.0 98.2 1.190 1.212 0.022 31 16 no 0.190 0 0
1 67 LEU QD 6 no 100.0 99.2 30.681 30.937 0.256 59 34 no 0.328 0 0
1 68 PRO QB 113 yes 100.0 98.0 1.860 1.899 0.038 17 11 no 0.267 0 0
1 68 PRO QD 19 yes 95.0 76.3 0.521 0.683 0.162 33 17 no 0.453 0 0
1 69 ILE QG 117 no 100.0 99.9 0.536 0.536 0.000 16 2 no 0.042 0 0
1 70 PHE QB 81 no 80.0 58.9 0.088 0.150 0.062 21 10 no 0.503 0 2
1 71 LYS QB 31 no 100.0 61.6 0.813 1.319 0.506 28 15 yes 2.485 2 2
1 71 LYS QD 250 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 71 LYS QG 108 no 60.0 66.0 0.668 1.013 0.344 17 8 no 0.931 0 7
1 72 LEU QB 169 no 100.0 91.6 1.774 1.936 0.162 11 5 no 0.503 0 2
1 72 LEU QD 123 no 95.0 89.9 9.119 10.145 1.026 16 9 yes 1.964 6 7
1 73 LYS QB 73 yes 100.0 94.8 0.922 0.973 0.051 22 10 no 0.094 0 0
1 73 LYS QD 249 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 73 LYS QE 200 no 85.0 64.7 0.547 0.845 0.298 6 1 yes 1.785 1 7
1 73 LYS QG 147 yes 95.0 96.3 1.524 1.582 0.058 13 5 no 0.944 0 1
1 74 GLU QB 106 no 40.0 64.2 0.870 1.356 0.486 17 5 yes 0.880 0 21
1 74 GLU QG 236 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 SER QB 143 no 95.0 27.0 0.010 0.036 0.026 14 3 no 0.260 0 0
1 77 VAL QG 26 no 100.0 98.7 28.219 28.580 0.360 29 9 yes 0.884 0 12
1 78 ARG QB 213 no 55.0 64.6 0.156 0.242 0.086 4 0 no 0.568 0 4
1 78 ARG QD 220 no 100.0 99.2 0.000 0.000 0.000 3 2 no 0.071 0 0
1 78 ARG QG 131 no 70.0 45.4 1.347 2.965 1.618 15 5 yes 1.467 12 14
1 79 ARG QB 211 no 75.0 86.5 0.714 0.825 0.111 5 2 yes 1.159 1 2
1 79 ARG QG 248 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 82 SER QB 247 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 83 ASP QB 209 no 90.0 94.8 0.070 0.074 0.004 5 0 no 0.199 0 0
1 84 PHE QB 112 yes 100.0 88.5 1.028 1.162 0.133 17 11 no 0.252 0 0
1 85 GLU QB 145 no 65.0 23.0 0.030 0.129 0.099 14 7 no 0.492 0 0
1 85 GLU QG 34 yes 100.0 74.8 0.642 0.858 0.216 28 16 no 0.310 0 0
1 86 TRP QB 186 yes 100.0 100.0 0.533 0.533 0.000 9 2 no 0.000 0 0
1 87 LEU QB 109 no 100.0 90.8 0.386 0.425 0.039 17 10 no 0.256 0 0
1 87 LEU QD 3 no 90.0 89.2 15.062 16.889 1.826 64 30 yes 2.448 9 18
1 88 ARG QB 69 no 100.0 82.5 1.141 1.383 0.242 23 17 no 0.139 0 0
1 88 ARG QD 135 no 90.0 70.1 0.030 0.043 0.013 15 9 no 0.374 0 0
1 88 ARG QG 114 yes 100.0 93.3 0.430 0.461 0.031 17 12 no 0.692 0 1
1 89 SER QB 215 no 60.0 82.9 0.033 0.040 0.007 4 2 no 0.415 0 0
1 90 GLU QB 134 no 90.0 60.4 0.952 1.575 0.623 15 9 no 0.256 0 0
1 90 GLU QG 179 no 95.0 10.5 0.069 0.662 0.593 10 4 no 0.180 0 0
1 91 LEU QB 55 yes 100.0 98.6 2.283 2.316 0.033 25 18 no 0.182 0 0
1 91 LEU QD 8 no 100.0 98.5 20.784 21.103 0.319 58 32 no 0.367 0 0
1 92 GLU QB 122 yes 100.0 96.7 0.724 0.749 0.025 16 9 no 0.177 0 0
1 92 GLU QG 44 yes 95.0 39.3 0.109 0.279 0.169 26 12 no 0.232 0 0
1 93 ARG QB 175 no 30.0 7.0 0.015 0.219 0.203 10 3 yes 1.079 1 3
1 93 ARG QD 170 no 60.0 80.4 0.454 0.564 0.111 11 6 no 0.435 0 0
1 93 ARG QG 146 no 70.0 63.7 0.637 1.001 0.364 13 5 no 0.941 0 12
1 94 GLU QB 158 no 85.0 98.8 0.119 0.120 0.001 12 6 no 0.124 0 0
1 94 GLU QG 194 no 60.0 98.9 1.980 2.003 0.023 8 4 no 0.346 0 0
1 95 SER QB 62 no 70.0 86.8 2.656 3.061 0.405 23 7 yes 1.630 32 40
1 96 LYS QB 133 no 100.0 99.7 0.404 0.405 0.001 15 7 no 0.055 0 0
1 96 LYS QD 210 no 65.0 8.2 0.000 0.004 0.004 5 1 no 0.196 0 0
1 96 LYS QE 246 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 96 LYS QG 144 no 100.0 98.9 0.848 0.857 0.009 14 6 no 0.149 0 0
1 97 VAL QG 11 no 100.0 97.7 37.793 38.672 0.879 51 24 no 0.193 0 0
1 98 VAL QG 58 no 100.0 99.8 7.078 7.094 0.016 24 10 no 0.134 0 0
1 99 VAL QG 4 no 100.0 96.1 40.988 42.637 1.649 62 31 no 0.692 0 1
1 100 PRO QB 111 yes 95.0 96.2 0.366 0.381 0.015 17 11 no 0.467 0 0
1 100 PRO QD 14 yes 100.0 82.1 3.789 4.616 0.827 40 28 no 0.252 0 0
1 100 PRO QG 183 no 5.0 100.0 0.000 0.000 0.000 10 9 no 0.000 0 0
1 101 PRO QB 181 yes 100.0 99.9 0.291 0.291 0.000 10 5 no 0.028 0 0
1 101 PRO QD 160 no 100.0 66.6 0.426 0.640 0.214 12 9 no 0.467 0 0
1 101 PRO QG 245 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 102 LEU QB 110 yes 100.0 100.0 0.760 0.760 0.000 17 11 no 0.000 0 0
1 102 LEU QD 7 no 100.0 97.1 10.268 10.580 0.312 58 32 no 0.492 0 0
1 103 PRO QB 149 no 55.0 85.9 0.022 0.025 0.004 13 6 no 0.189 0 0
1 103 PRO QD 27 no 100.0 94.6 0.140 0.148 0.008 29 17 no 0.115 0 0
1 103 PRO QG 235 no 90.0 70.4 0.007 0.010 0.003 2 2 no 0.102 0 0
1 104 GLY QA 193 no 100.0 99.9 1.685 1.686 0.001 8 2 no 0.074 0 0
1 105 LYS QB 180 no 30.0 93.9 0.013 0.014 0.001 10 5 no 0.105 0 0
1 105 LYS QG 148 no 50.0 56.6 0.037 0.065 0.028 13 6 no 0.280 0 0
1 107 PHE QB 84 no 100.0 99.1 2.944 2.970 0.026 20 4 no 0.192 0 0
1 108 LEU QB 168 yes 100.0 99.6 1.173 1.177 0.004 11 5 no 0.114 0 0
1 108 LEU QD 43 no 100.0 71.1 2.628 3.694 1.066 26 11 no 0.219 0 0
1 109 ARG QB 167 yes 100.0 82.1 0.119 0.145 0.026 11 5 no 0.104 0 0
1 109 ARG QD 228 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 109 ARG QG 207 no 35.0 17.2 0.025 0.145 0.120 6 4 no 0.462 0 0
1 110 GLN QB 132 no 100.0 96.5 0.525 0.544 0.019 15 7 no 0.170 0 0
1 110 GLN QE 157 yes 100.0 96.8 0.327 0.338 0.011 12 6 no 0.205 0 0
1 111 LEU QB 76 no 85.0 66.9 0.240 0.358 0.118 22 13 no 0.551 0 1
1 111 LEU QD 103 no 90.0 93.6 6.563 7.012 0.448 18 8 yes 1.251 2 4
1 112 PRO QB 153 no 100.0 27.5 0.079 0.287 0.208 13 8 no 0.109 0 0
1 112 PRO QD 46 yes 100.0 57.5 0.579 1.007 0.427 26 18 yes 1.442 2 4
1 112 PRO QG 161 yes 100.0 99.7 1.280 1.284 0.004 12 10 no 0.110 0 0
1 113 PHE QB 139 yes 100.0 94.1 0.368 0.391 0.023 14 2 no 0.276 0 0
1 114 ARG QB 129 no 65.0 94.9 1.049 1.106 0.057 15 3 no 0.690 0 2
1 114 ARG QG 244 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 115 GLY QA 187 no 95.0 38.7 0.033 0.087 0.053 9 3 no 0.690 0 2
1 116 ASP QB 214 yes 75.0 80.2 1.650 2.056 0.407 4 2 yes 1.232 4 9
1 117 ASP QB 138 no 65.0 88.4 0.846 0.957 0.111 14 2 no 0.528 0 2
1 119 ILE QG 80 yes 100.0 99.9 0.793 0.794 0.001 21 2 no 0.068 0 0
1 120 PHE QB 184 no 50.0 86.9 0.034 0.040 0.005 9 1 no 0.456 0 0
1 121 ASP QB 174 no 80.0 73.6 0.652 0.885 0.234 10 2 no 0.841 0 9
1 122 ASP QB 191 no 45.0 62.0 0.135 0.218 0.083 8 1 no 0.841 0 9
1 123 ASN QB 72 no 70.0 61.5 0.074 0.121 0.046 22 9 no 0.264 0 0
1 123 ASN QD 178 no 100.0 40.4 0.024 0.060 0.036 10 4 no 0.318 0 0
1 124 PHE QB 116 yes 100.0 99.6 3.429 3.441 0.012 16 2 no 0.199 0 0
1 125 ILE QG 102 no 100.0 78.4 0.446 0.569 0.123 18 3 no 0.062 0 0
1 126 GLU QB 45 yes 85.0 93.5 0.816 0.873 0.057 26 13 no 0.595 0 3
1 126 GLU QG 24 yes 100.0 94.7 1.299 1.371 0.072 31 17 no 0.275 0 0
1 127 GLU QB 163 yes 100.0 98.8 0.172 0.174 0.002 11 2 no 0.074 0 0
1 127 GLU QG 33 no 100.0 65.6 1.444 2.202 0.757 28 16 no 0.688 0 6
1 128 ARG QB 128 yes 100.0 97.9 0.780 0.797 0.017 15 3 no 0.161 0 0
1 128 ARG QG 189 no 5.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 129 LYS QB 105 yes 100.0 66.4 0.393 0.591 0.199 18 11 no 0.950 0 5
1 129 LYS QD 40 yes 100.0 66.5 3.689 5.547 1.858 27 18 no 0.561 0 1
1 129 LYS QE 243 no 45.0 99.2 0.025 0.025 0.000 1 1 no 0.058 0 0
1 129 LYS QG 54 no 50.0 10.1 0.007 0.074 0.066 25 16 no 0.125 0 0
1 130 GLN QB 224 no 100.0 100.0 0.002 0.002 0.000 3 3 no 0.000 0 0
1 130 GLN QE 68 yes 100.0 98.9 3.026 3.059 0.033 23 13 no 0.186 0 0
1 130 GLN QG 17 yes 100.0 86.4 5.581 6.461 0.880 36 24 no 0.275 0 0
1 131 GLY QA 23 yes 100.0 85.6 1.605 1.875 0.270 31 17 no 0.123 0 0
1 132 LEU QB 86 no 100.0 98.9 1.044 1.056 0.012 20 8 no 0.169 0 0
1 132 LEU QD 9 no 100.0 99.6 16.967 17.038 0.071 54 18 no 0.267 0 0
1 133 GLU QB 21 no 100.0 72.4 1.376 1.900 0.524 32 19 no 0.266 0 0
1 133 GLU QG 16 yes 85.0 55.0 0.661 1.202 0.541 37 25 no 0.799 0 6
1 134 GLN QB 39 yes 100.0 81.0 0.486 0.601 0.114 27 18 no 0.123 0 0
1 134 GLN QE 48 yes 100.0 94.7 2.489 2.629 0.140 26 19 no 0.743 0 3
1 134 GLN QG 36 no 100.0 55.0 0.450 0.819 0.369 28 21 no 0.290 0 0
1 135 PHE QB 166 no 100.0 28.0 0.037 0.133 0.096 11 5 no 0.252 0 0
1 136 ILE QG 199 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 137 ASN QB 119 no 100.0 88.9 0.009 0.010 0.001 16 5 no 0.118 0 0
1 137 ASN QD 29 no 55.0 5.0 0.009 0.171 0.163 28 12 no 0.382 0 0
1 138 LYS QB 60 yes 100.0 97.3 0.856 0.880 0.024 24 15 no 0.187 0 0
1 138 LYS QD 242 no 100.0 70.8 0.045 0.064 0.019 1 1 no 0.348 0 0
1 138 LYS QE 234 no 75.0 27.4 0.002 0.006 0.004 2 2 no 0.044 0 0
1 138 LYS QG 120 yes 75.0 89.2 0.326 0.366 0.040 16 7 no 0.189 0 0
1 139 VAL QG 2 no 100.0 97.8 33.954 34.712 0.758 68 35 yes 1.502 2 2
1 141 GLY QA 125 yes 100.0 91.0 0.173 0.190 0.017 16 10 no 0.467 0 0
1 142 HIS QB 130 no 100.0 99.0 0.057 0.058 0.001 15 5 no 0.295 0 0
1 143 PRO QB 121 no 100.0 95.3 0.373 0.391 0.018 16 9 no 0.175 0 0
1 143 PRO QD 104 no 100.0 98.6 4.203 4.263 0.060 18 10 no 0.291 0 0
1 143 PRO QG 206 yes 100.0 100.0 4.880 4.880 0.000 6 3 no 0.014 0 0
1 144 LEU QB 30 no 65.0 22.8 0.239 1.046 0.807 28 13 yes 1.115 5 28
1 144 LEU QD 15 no 100.0 99.1 28.727 28.983 0.256 39 19 no 0.538 0 8
1 146 GLN QB 35 no 100.0 98.9 3.907 3.950 0.043 28 18 no 0.310 0 0
1 146 GLN QE 32 no 65.0 59.9 0.774 1.293 0.519 28 16 no 0.659 0 3
1 146 GLN QG 38 yes 95.0 93.6 0.611 0.654 0.042 27 18 no 0.394 0 0
1 147 ASN QB 77 no 65.0 63.9 0.542 0.848 0.306 22 14 no 0.490 0 0
1 147 ASN QD 18 no 100.0 56.1 0.779 1.389 0.610 34 14 no 0.234 0 0
1 148 GLU QB 98 no 95.0 74.8 0.064 0.086 0.022 19 12 no 0.352 0 0
1 148 GLU QG 79 no 100.0 99.8 0.838 0.840 0.002 22 16 no 0.137 0 0
1 149 ARG QD 49 no 90.0 95.7 2.118 2.212 0.095 25 6 no 0.468 0 0
1 149 ARG QG 64 no 45.0 28.8 0.636 2.208 1.572 23 9 yes 1.535 10 26
1 150 CYS QB 201 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 151 LEU QB 53 yes 100.0 87.6 1.617 1.847 0.230 25 16 no 0.168 0 0
1 151 LEU QD 5 no 100.0 96.8 28.675 29.617 0.942 59 27 no 0.373 0 0
1 152 HIS QB 142 no 100.0 98.4 0.330 0.335 0.005 14 3 no 0.211 0 0
1 153 MET QB 137 yes 95.0 94.9 0.316 0.333 0.017 14 2 no 0.546 0 1
1 153 MET QG 61 no 95.0 91.4 1.436 1.570 0.135 23 6 yes 1.369 1 1
1 154 PHE QB 233 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.022 0 0
1 155 LEU QB 28 yes 90.0 96.8 3.058 3.158 0.101 29 19 no 0.452 0 0
1 155 LEU QD 25 no 55.0 25.9 0.866 3.341 2.475 30 13 yes 1.706 5 24
1 156 GLN QB 238 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 156 GLN QG 223 no 60.0 68.0 0.104 0.153 0.049 3 3 no 0.080 0 0
1 157 ASP QB 173 no 80.0 96.5 0.469 0.486 0.017 10 2 no 0.530 0 1
1 158 GLU QB 66 no 70.0 65.6 3.059 4.667 1.608 23 11 yes 1.892 14 42
1 158 GLU QG 74 no 70.0 61.7 0.617 1.001 0.384 22 11 yes 0.902 0 22
1 159 ILE QG 41 yes 100.0 73.8 3.563 4.825 1.262 26 8 yes 1.382 14 14
1 160 ILE QG 83 yes 75.0 75.2 0.425 0.565 0.140 20 2 no 0.669 0 5
1 161 ASP QB 101 no 85.0 72.6 0.435 0.599 0.164 18 3 no 0.788 0 6
1 162 LYS QB 85 yes 100.0 98.2 1.083 1.102 0.019 20 8 no 0.326 0 0
1 162 LYS QE 50 no 90.0 63.2 0.463 0.733 0.269 25 10 no 0.788 0 3
1 162 LYS QG 71 no 55.0 36.0 0.317 0.880 0.563 22 9 yes 1.200 8 8
1 163 SER QB 241 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 164 TYR QB 115 yes 100.0 99.9 2.262 2.263 0.002 16 2 no 0.125 0 0
1 166 PRO QB 141 no 100.0 99.1 1.404 1.418 0.013 14 3 no 0.149 0 0
1 166 PRO QG 205 yes 100.0 99.9 3.768 3.772 0.004 6 3 no 0.117 0 0
1 167 SER QB 127 no 90.0 13.4 0.413 3.083 2.670 15 2 yes 1.551 3 5
1 168 LYS QB 87 no 100.0 99.4 2.643 2.660 0.016 20 12 no 0.167 0 0
1 168 LYS QD 232 no 40.0 76.0 0.016 0.021 0.005 2 2 no 0.163 0 0
1 168 LYS QG 182 yes 85.0 84.0 4.722 5.619 0.897 10 7 yes 1.368 3 6
1 169 ILE QG 70 yes 100.0 99.2 0.289 0.292 0.002 22 4 no 0.094 0 0
1 170 ARG QB 198 no 100.0 97.4 1.195 1.227 0.032 6 0 no 0.367 0 0
1 170 ARG QD 204 yes 80.0 94.8 4.008 4.229 0.221 6 3 yes 1.181 2 5
1 170 ARG QG 162 yes 100.0 99.2 2.114 2.131 0.017 11 1 no 0.313 0 0
1 171 HIS QB 195 no 85.0 70.5 0.746 1.057 0.311 7 0 no 0.911 0 9
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