NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
554489 |
2lls   |
18087 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lls
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 296
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 9.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 94.026
_Stereo_assign_list.Total_e_high_states 1097.517
_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 1 GLY QA 269 no 40.0 99.2 0.348 0.351 0.003 3 3 no 0.123 0 0
1 2 SER QB 180 no 75.0 98.6 0.213 0.216 0.003 8 3 no 0.139 0 0
1 3 GLU QB 118 no 100.0 99.9 1.738 1.740 0.002 11 2 no 0.139 0 0
1 3 GLU QG 129 no 100.0 98.6 1.721 1.746 0.025 10 1 no 0.220 0 0
1 4 LEU QB 89 no 95.0 99.2 0.518 0.522 0.004 14 7 no 0.125 0 0
1 4 LEU QD 90 no 100.0 98.2 3.187 3.246 0.059 14 8 no 0.421 0 0
1 5 GLU QB 209 no 45.0 99.7 0.407 0.408 0.001 6 2 no 0.123 0 0
1 5 GLU QG 200 no 90.0 92.3 0.002 0.002 0.000 7 3 no 0.120 0 0
1 8 MET QB 117 no 10.0 97.0 0.005 0.005 0.000 11 2 no 0.039 0 0
1 8 MET QG 71 no 100.0 99.9 3.619 3.622 0.003 15 5 no 0.137 0 0
1 9 GLU QB 114 no 95.0 99.9 1.518 1.519 0.001 11 0 no 0.142 0 0
1 9 GLU QG 219 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.019 0 0
1 11 LEU QB 121 no 95.0 100.0 0.013 0.013 0.000 11 5 no 0.000 0 0
1 11 LEU QD 17 no 100.0 99.1 1.966 1.984 0.018 27 12 no 0.247 0 0
1 12 ILE QG 132 no 100.0 100.0 0.639 0.639 0.000 10 4 no 0.000 0 0
1 13 ASN QB 115 no 100.0 100.0 0.335 0.335 0.000 11 1 no 0.000 0 0
1 13 ASN QD 172 no 100.0 99.5 2.912 2.928 0.016 8 1 no 0.231 0 0
1 14 VAL QG 85 no 100.0 99.9 3.567 3.569 0.002 14 6 no 0.105 0 0
1 15 PHE QB 50 no 95.0 99.9 0.403 0.403 0.000 18 11 no 0.036 0 0
1 15 PHE QD 34 no 80.0 74.6 17.788 23.843 6.054 22 15 yes 2.991 24 35
1 15 PHE QE 16 no 80.0 70.5 13.302 18.879 5.577 29 19 yes 3.717 26 48
1 16 HIS QB 128 no 10.0 99.7 0.004 0.004 0.000 10 0 no 0.016 0 0
1 18 HIS QB 36 no 100.0 93.8 0.161 0.172 0.011 20 12 no 0.217 0 0
1 19 SER QB 66 no 90.0 35.8 1.141 3.192 2.051 16 10 no 0.348 0 0
1 20 GLY QA 286 no 100.0 99.7 1.819 1.824 0.005 2 2 no 0.217 0 0
1 21 LYS QB 254 no 95.0 99.9 0.555 0.556 0.001 4 4 no 0.105 0 0
1 21 LYS QE 267 no 50.0 99.2 0.689 0.694 0.005 3 2 no 0.217 0 0
1 21 LYS QG 238 no 50.0 98.3 0.150 0.153 0.003 5 3 no 0.191 0 0
1 22 GLU QB 163 no 40.0 78.3 0.189 0.241 0.052 9 7 no 0.404 0 0
1 22 GLU QG 292 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 ASP QB 192 no 95.0 92.4 0.005 0.006 0.000 8 6 no 0.290 0 0
1 25 LYS QB 159 no 100.0 83.2 3.442 4.138 0.696 9 5 yes 1.558 7 8
1 25 LYS QE 253 no 70.0 60.2 1.007 1.674 0.667 4 4 no 0.156 0 0
1 25 LYS QG 190 no 40.0 28.1 0.018 0.065 0.047 8 5 no 0.474 0 0
1 26 TYR QB 237 no 40.0 93.7 0.236 0.252 0.016 5 3 no 0.036 0 0
1 26 TYR QD 203 no 40.0 10.2 0.422 4.144 3.722 7 4 yes 4.022 14 27
1 26 TYR QE 216 no 80.0 10.7 0.043 0.408 0.365 6 6 yes 2.797 1 1
1 27 LYS QB 68 no 100.0 90.7 2.317 2.553 0.236 16 11 no 0.224 0 0
1 27 LYS QD 215 no 70.0 94.6 0.369 0.390 0.021 6 4 no 0.303 0 0
1 27 LYS QE 73 no 95.0 98.4 1.177 1.196 0.019 15 6 no 0.433 0 0
1 27 LYS QG 139 no 100.0 49.3 0.412 0.837 0.424 10 8 no 0.290 0 0
1 28 LEU QB 40 no 100.0 99.6 3.588 3.604 0.016 19 16 no 0.264 0 0
1 28 LEU QD 2 no 100.0 92.6 8.654 9.341 0.688 50 29 yes 1.665 6 8
1 29 SER QB 23 no 100.0 98.9 4.058 4.103 0.044 26 15 no 0.248 0 0
1 30 LYS QB 214 no 100.0 100.0 1.030 1.030 0.000 6 4 no 0.046 0 0
1 30 LYS QD 56 no 100.0 99.5 2.814 2.827 0.013 17 6 no 0.226 0 0
1 30 LYS QE 230 no 70.0 97.9 1.224 1.250 0.027 5 2 no 0.418 0 0
1 30 LYS QG 236 no 100.0 98.7 2.791 2.828 0.036 5 3 no 0.265 0 0
1 31 LYS QB 202 no 30.0 30.3 0.002 0.007 0.005 7 4 no 0.177 0 0
1 31 LYS QD 165 no 100.0 98.7 1.069 1.084 0.014 9 9 no 0.253 0 0
1 31 LYS QE 94 no 95.0 97.6 2.317 2.375 0.058 13 8 no 0.349 0 0
1 31 LYS QG 77 no 90.0 90.0 0.753 0.836 0.084 15 10 no 0.404 0 0
1 32 GLU QB 158 no 100.0 98.7 0.861 0.872 0.011 9 5 no 0.191 0 0
1 32 GLU QG 161 no 100.0 98.0 1.719 1.755 0.036 9 6 no 0.349 0 0
1 33 LEU QB 44 no 85.0 91.3 0.692 0.758 0.066 18 7 no 0.475 0 0
1 33 LEU QD 125 no 100.0 100.0 7.260 7.260 0.000 11 6 no 0.047 0 0
1 34 LYS QB 291 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 LYS QG 194 no 65.0 97.3 0.078 0.081 0.002 7 0 no 0.154 0 0
1 35 GLU QB 207 no 100.0 100.0 0.623 0.623 0.000 6 1 no 0.013 0 0
1 35 GLU QG 206 no 50.0 92.2 0.021 0.023 0.002 6 1 no 0.170 0 0
1 36 LEU QB 137 no 25.0 99.7 0.010 0.010 0.000 10 6 no 0.113 0 0
1 36 LEU QD 8 no 100.0 90.2 6.354 7.047 0.693 37 18 yes 1.990 4 5
1 37 LEU QB 84 no 100.0 99.9 3.256 3.261 0.005 14 6 no 0.164 0 0
1 37 LEU QD 29 no 100.0 82.1 9.341 11.375 2.033 25 9 no 0.723 0 2
1 38 GLN QB 250 no 45.0 96.2 0.094 0.098 0.004 4 3 no 0.143 0 0
1 38 GLN QG 60 no 100.0 99.1 0.693 0.699 0.006 16 0 no 0.147 0 0
1 40 GLU QB 70 no 100.0 99.9 1.204 1.205 0.001 15 5 no 0.123 0 0
1 40 GLU QG 88 no 95.0 97.4 0.816 0.838 0.021 14 7 no 0.390 0 0
1 41 LEU QB 48 no 100.0 83.0 6.916 8.337 1.421 18 9 no 0.862 0 2
1 41 LEU QD 32 no 100.0 75.8 3.383 4.462 1.079 22 10 no 0.738 0 2
1 42 SER QB 225 no 40.0 99.8 0.004 0.004 0.000 5 1 no 0.011 0 0
1 43 GLY QA 229 no 60.0 100.0 0.126 0.126 0.000 5 2 no 0.000 0 0
1 44 PHE QB 21 no 100.0 97.4 2.017 2.071 0.055 26 10 no 0.166 0 0
1 44 PHE QD 105 yes 90.0 93.7 19.851 21.193 1.342 12 5 yes 2.453 6 13
1 44 PHE QE 145 yes 90.0 90.3 25.136 27.822 2.686 9 2 yes 2.629 11 12
1 45 LEU QB 58 no 95.0 93.7 0.012 0.013 0.001 17 8 no 0.194 0 0
1 45 LEU QD 43 no 100.0 99.6 3.609 3.623 0.014 18 7 no 0.169 0 0
1 46 ASP QB 62 no 25.0 93.7 0.178 0.190 0.012 16 5 no 0.260 0 0
1 48 GLN QB 167 no 70.0 99.5 0.806 0.811 0.004 8 0 no 0.127 0 0
1 48 GLN QE 218 no 95.0 93.5 0.209 0.223 0.014 5 0 no 0.298 0 0
1 48 GLN QG 79 no 75.0 100.0 0.025 0.025 0.000 14 1 no 0.000 0 0
1 49 LYS QB 104 no 95.0 97.1 0.318 0.328 0.010 12 5 no 0.345 0 0
1 49 LYS QD 285 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 LYS QE 264 no 35.0 83.4 0.015 0.017 0.003 3 1 no 0.178 0 0
1 49 LYS QG 154 no 50.0 98.6 0.419 0.425 0.006 9 4 no 0.261 0 0
1 50 ASP QB 131 no 0.0 0.0 0.000 0.002 0.002 10 2 no 0.142 0 0
1 51 VAL QG 54 no 100.0 99.9 2.991 2.996 0.004 17 4 no 0.105 0 0
1 52 ASP QB 144 no 100.0 99.6 2.016 2.025 0.009 9 2 no 0.326 0 0
1 54 VAL QG 52 no 100.0 99.1 2.645 2.670 0.025 17 2 no 0.187 0 0
1 55 ASP QB 147 no 100.0 98.5 3.208 3.258 0.050 9 3 no 0.315 0 0
1 56 LYS QB 177 no 100.0 99.3 0.973 0.980 0.007 8 2 no 0.199 0 0
1 56 LYS QD 245 no 80.0 93.1 0.780 0.838 0.058 4 2 no 0.315 0 0
1 56 LYS QG 263 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 57 VAL QG 27 no 100.0 99.6 9.081 9.115 0.034 25 3 no 0.273 0 0
1 58 MET QB 273 no 90.0 41.8 0.003 0.007 0.004 2 0 no 0.253 0 0
1 58 MET QG 224 no 85.0 83.0 0.543 0.654 0.111 5 1 no 0.477 0 0
1 59 LYS QB 244 no 90.0 91.6 0.743 0.811 0.068 4 2 no 0.475 0 0
1 59 LYS QG 235 no 80.0 94.1 0.548 0.583 0.034 5 3 no 0.475 0 0
1 60 GLU QB 198 no 65.0 82.1 0.282 0.344 0.061 7 2 no 0.475 0 0
1 60 GLU QG 262 no 90.0 1.1 0.000 0.007 0.007 3 1 no 0.166 0 0
1 61 LEU QB 256 no 25.0 100.0 0.070 0.070 0.000 3 0 no 0.000 0 0
1 61 LEU QD 171 no 100.0 99.4 2.283 2.297 0.013 8 1 no 0.302 0 0
1 63 GLU QB 187 no 100.0 98.6 0.920 0.933 0.013 8 4 no 0.286 0 0
1 63 GLU QG 213 no 60.0 94.5 0.477 0.505 0.028 6 4 no 0.361 0 0
1 64 ASN QB 109 no 100.0 98.1 3.541 3.608 0.067 12 6 no 0.413 0 0
1 64 ASN QD 296 no 80.0 99.0 1.149 1.161 0.011 1 1 no 0.286 0 0
1 65 GLY QA 186 no 100.0 99.2 1.896 1.913 0.016 8 4 no 0.265 0 0
1 66 ASP QB 141 no 90.0 98.2 1.358 1.383 0.025 9 1 no 0.263 0 0
1 67 GLY QA 278 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 68 GLU QB 153 no 75.0 96.1 0.173 0.180 0.007 9 4 no 0.199 0 0
1 68 GLU QG 223 no 60.0 97.8 0.338 0.346 0.008 5 1 no 0.152 0 0
1 69 VAL QG 10 no 100.0 92.3 11.007 11.925 0.918 35 15 yes 1.804 9 13
1 70 ASP QB 124 no 60.0 71.0 0.183 0.258 0.075 11 6 no 0.224 0 0
1 71 PHE QB 113 no 70.0 97.4 0.054 0.056 0.001 12 8 no 0.103 0 0
1 71 PHE QD 38 no 100.0 99.9 34.245 34.272 0.027 19 11 no 0.253 0 0
1 71 PHE QE 19 no 100.0 100.0 26.948 26.958 0.010 27 13 no 0.215 0 0
1 72 GLN QB 136 no 100.0 97.9 1.382 1.412 0.030 10 6 no 0.261 0 0
1 72 GLN QE 290 no 15.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 72 GLN QG 87 no 90.0 98.4 0.098 0.099 0.002 14 7 no 0.176 0 0
1 73 GLU QB 240 no 100.0 0.0 0.000 0.001 0.001 5 4 no 0.108 0 0
1 73 GLU QG 249 no 25.0 98.7 0.098 0.099 0.001 4 3 no 0.142 0 0
1 74 TYR QB 65 no 100.0 80.4 0.681 0.846 0.166 16 10 no 0.088 0 0
1 74 TYR QD 25 no 100.0 98.8 43.021 43.546 0.525 26 17 yes 1.575 4 4
1 74 TYR QE 12 no 100.0 99.9 104.713 104.830 0.117 34 20 no 0.823 0 4
1 75 VAL QG 6 no 100.0 99.3 9.157 9.224 0.067 37 14 no 0.247 0 0
1 76 VAL QG 81 no 100.0 99.9 2.681 2.685 0.004 14 2 no 0.173 0 0
1 77 LEU QB 112 no 80.0 100.0 0.011 0.011 0.000 12 8 no 0.000 0 0
1 77 LEU QD 46 no 100.0 99.9 6.469 6.473 0.003 18 8 no 0.133 0 0
1 78 VAL QG 4 no 100.0 99.5 14.142 14.206 0.064 41 17 no 0.249 0 0
1 81 LEU QB 99 no 100.0 99.9 0.383 0.383 0.000 12 4 no 0.053 0 0
1 81 LEU QD 103 no 100.0 99.4 0.856 0.861 0.006 12 5 no 0.139 0 0
1 83 VAL QG 14 no 100.0 98.2 4.746 4.833 0.086 29 11 no 0.325 0 0
1 85 MET QB 295 yes 95.0 62.3 0.541 0.868 0.327 1 1 no 0.076 0 0
1 86 ASN QB 91 no 70.0 50.4 0.425 0.843 0.418 13 5 yes 1.971 2 3
1 86 ASN QD 185 no 80.0 99.6 1.346 1.352 0.006 8 4 no 0.165 0 0
1 87 ASN QB 176 no 80.0 99.8 0.342 0.342 0.001 8 2 no 0.061 0 0
1 87 ASN QD 272 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 PHE QB 179 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.049 0 0
1 88 PHE QD 284 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 88 PHE QE 277 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 89 PHE QB 108 no 90.0 96.8 0.668 0.690 0.022 12 6 no 0.276 0 0
1 89 PHE QD 248 no 80.0 92.4 8.195 8.868 0.673 4 3 yes 1.087 2 5
1 89 PHE QE 228 no 75.0 95.3 5.392 5.658 0.267 5 2 yes 1.049 1 4
1 90 TRP QB 135 no 55.0 25.9 0.505 1.952 1.447 10 6 no 0.067 0 0
1 91 GLU QB 152 no 75.0 19.1 0.568 2.968 2.400 9 4 no 0.291 0 0
1 91 GLU QG 151 no 45.0 28.7 0.128 0.446 0.318 9 4 no 0.469 0 0
1 92 ASN QB 261 no 95.0 99.1 0.075 0.076 0.001 3 1 no 0.112 0 0
1 93 SER QB 283 no 100.0 98.9 3.357 3.392 0.036 2 2 no 0.291 0 0
2 1 GLY QA 268 no 90.0 27.1 0.004 0.014 0.010 3 3 no 0.351 0 0
2 2 SER QB 75 no 100.0 99.5 0.656 0.659 0.003 15 9 no 0.137 0 0
2 3 GLU QB 175 no 100.0 100.0 1.200 1.200 0.000 8 2 no 0.038 0 0
2 3 GLU QG 170 no 85.0 90.2 0.063 0.069 0.007 8 1 no 0.156 0 0
2 4 LEU QB 126 no 95.0 26.0 0.002 0.008 0.006 11 7 no 0.247 0 0
2 4 LEU QD 157 no 30.0 59.6 0.085 0.143 0.058 9 5 no 0.300 0 0
2 5 GLU QB 208 no 95.0 98.9 0.673 0.680 0.007 6 2 no 0.222 0 0
2 5 GLU QG 199 no 25.0 79.0 0.029 0.036 0.008 7 3 no 0.351 0 0
2 8 MET QB 116 no 25.0 98.5 0.007 0.007 0.000 11 2 no 0.032 0 0
2 8 MET QG 69 no 100.0 100.0 3.943 3.944 0.001 15 5 no 0.070 0 0
2 9 GLU QB 96 no 100.0 99.7 1.696 1.701 0.004 12 1 no 0.165 0 0
2 9 GLU QG 150 no 90.0 82.6 2.220 2.688 0.467 9 4 yes 1.502 5 6
2 11 LEU QB 120 no 25.0 95.3 0.002 0.002 0.000 11 5 no 0.027 0 0
2 11 LEU QD 30 no 100.0 99.9 2.029 2.030 0.002 24 9 no 0.082 0 0
2 12 ILE QG 119 no 100.0 100.0 1.661 1.661 0.000 11 4 no 0.042 0 0
2 13 ASN QB 97 no 100.0 99.8 0.634 0.635 0.001 12 2 no 0.144 0 0
2 13 ASN QD 169 no 100.0 99.4 3.072 3.090 0.018 8 1 no 0.266 0 0
2 14 VAL QG 74 no 100.0 99.7 3.215 3.225 0.009 15 7 no 0.187 0 0
2 15 PHE QB 49 no 100.0 99.9 0.347 0.347 0.000 18 11 no 0.000 0 0
2 15 PHE QD 33 no 65.0 41.6 7.761 18.635 10.874 22 15 yes 3.159 38 58
2 15 PHE QE 15 no 65.0 37.5 5.974 15.940 9.966 29 19 yes 4.019 45 72
2 16 HIS QB 127 no 25.0 99.1 0.015 0.015 0.000 10 0 no 0.041 0 0
2 18 HIS QB 35 no 100.0 97.0 0.219 0.226 0.007 20 12 no 0.144 0 0
2 19 SER QB 64 no 85.0 20.0 1.001 4.997 3.996 16 10 no 0.363 0 0
2 20 GLY QA 282 no 100.0 99.6 1.655 1.662 0.007 2 2 no 0.240 0 0
2 21 LYS QB 252 no 100.0 99.7 0.661 0.663 0.002 4 4 no 0.167 0 0
2 21 LYS QE 266 no 50.0 97.1 0.656 0.676 0.020 3 2 no 0.288 0 0
2 21 LYS QG 234 no 45.0 96.4 0.151 0.157 0.006 5 3 no 0.245 0 0
2 22 GLU QB 162 no 40.0 87.1 0.490 0.562 0.072 9 7 no 0.419 0 0
2 22 GLU QG 289 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 24 ASP QB 191 no 95.0 22.4 0.001 0.004 0.003 8 6 no 0.156 0 0
2 25 LYS QB 156 no 95.0 88.6 2.180 2.462 0.282 9 5 yes 1.333 3 4
2 25 LYS QE 251 no 75.0 94.9 0.813 0.857 0.044 4 4 no 0.228 0 0
2 25 LYS QG 189 no 55.0 46.8 0.044 0.095 0.050 8 5 no 0.364 0 0
2 26 TYR QB 233 no 70.0 99.0 0.483 0.488 0.005 5 3 no 0.105 0 0
2 26 TYR QD 184 no 60.0 54.3 4.360 8.034 3.674 8 4 yes 4.084 13 29
2 26 TYR QE 95 no 60.0 37.7 5.380 14.253 8.873 13 12 yes 4.048 33 40
2 27 LYS QB 67 no 100.0 81.2 2.125 2.617 0.493 16 11 no 0.374 0 0
2 27 LYS QD 212 no 80.0 96.4 0.485 0.503 0.018 6 4 no 0.257 0 0
2 27 LYS QE 72 no 95.0 98.1 0.460 0.469 0.009 15 6 no 0.176 0 0
2 27 LYS QG 138 no 100.0 46.2 0.644 1.394 0.750 10 8 no 0.156 0 0
2 28 LEU QB 39 no 100.0 98.9 3.690 3.731 0.042 19 16 no 0.281 0 0
2 28 LEU QD 1 no 100.0 89.9 8.462 9.417 0.955 50 29 yes 1.603 8 14
2 29 SER QB 22 no 100.0 99.1 4.711 4.755 0.043 26 15 no 0.252 0 0
2 30 LYS QB 211 no 100.0 100.0 1.040 1.040 0.000 6 4 no 0.042 0 0
2 30 LYS QD 55 no 100.0 99.7 3.414 3.424 0.010 17 6 no 0.235 0 0
2 30 LYS QE 227 no 85.0 99.0 1.655 1.672 0.017 5 2 no 0.328 0 0
2 30 LYS QG 232 no 100.0 98.4 2.590 2.631 0.041 5 3 no 0.313 0 0
2 31 LYS QB 201 no 95.0 1.9 0.000 0.014 0.013 7 4 no 0.279 0 0
2 31 LYS QD 164 no 100.0 98.4 1.485 1.510 0.025 9 9 no 0.304 0 0
2 31 LYS QE 93 no 85.0 97.4 2.446 2.511 0.064 13 8 no 0.479 0 0
2 31 LYS QG 76 no 100.0 89.9 0.676 0.751 0.076 15 10 no 0.419 0 0
2 32 GLU QB 155 no 95.0 98.2 0.902 0.919 0.017 9 5 no 0.245 0 0
2 32 GLU QG 160 no 95.0 97.6 1.625 1.665 0.040 9 6 no 0.479 0 0
2 33 LEU QB 42 no 95.0 96.5 1.074 1.114 0.040 18 7 no 0.347 0 0
2 33 LEU QD 123 no 100.0 100.0 7.386 7.386 0.000 11 6 no 0.064 0 0
2 34 LYS QB 288 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 34 LYS QG 193 no 65.0 96.7 0.031 0.032 0.001 7 0 no 0.071 0 0
2 35 GLU QB 205 no 100.0 100.0 0.585 0.585 0.000 6 1 no 0.000 0 0
2 35 GLU QG 204 no 50.0 93.3 0.028 0.030 0.002 6 1 no 0.147 0 0
2 36 LEU QB 134 no 30.0 99.5 0.005 0.005 0.000 10 6 no 0.095 0 0
2 36 LEU QD 7 no 100.0 84.0 6.568 7.817 1.248 37 18 yes 2.019 6 11
2 37 LEU QB 83 no 100.0 99.7 3.333 3.342 0.009 14 6 no 0.154 0 0
2 37 LEU QD 28 no 100.0 86.6 10.725 12.379 1.655 25 9 no 0.925 0 2
2 38 GLN QB 247 no 25.0 90.4 0.015 0.016 0.002 4 3 no 0.092 0 0
2 38 GLN QG 59 no 100.0 99.5 0.752 0.756 0.004 16 0 no 0.159 0 0
2 40 GLU QB 82 no 80.0 100.0 0.045 0.045 0.000 14 4 no 0.000 0 0
2 40 GLU QG 92 no 100.0 99.0 1.154 1.166 0.012 13 6 no 0.196 0 0
2 41 LEU QB 47 no 100.0 84.6 6.628 7.838 1.209 18 9 no 0.917 0 2
2 41 LEU QD 31 no 100.0 81.2 3.271 4.029 0.758 22 10 no 0.489 0 0
2 42 SER QB 222 no 55.0 99.0 0.007 0.007 0.000 5 1 no 0.035 0 0
2 43 GLY QA 226 no 65.0 100.0 0.135 0.135 0.000 5 2 no 0.000 0 0
2 44 PHE QB 20 no 100.0 97.5 1.912 1.961 0.050 26 10 no 0.165 0 0
2 44 PHE QD 102 yes 90.0 93.7 16.888 18.021 1.133 12 5 yes 2.303 5 12
2 44 PHE QE 143 yes 90.0 92.5 24.181 26.153 1.973 9 2 yes 2.391 10 12
2 45 LEU QB 57 no 95.0 95.2 0.004 0.004 0.000 17 8 no 0.127 0 0
2 45 LEU QD 41 no 100.0 98.0 3.891 3.969 0.078 18 7 no 0.468 0 0
2 46 ASP QB 61 no 100.0 94.1 1.167 1.240 0.074 16 5 no 0.468 0 0
2 48 GLN QB 166 no 80.0 99.6 0.955 0.959 0.004 8 0 no 0.176 0 0
2 48 GLN QE 217 no 85.0 98.5 0.722 0.733 0.011 5 0 no 0.301 0 0
2 48 GLN QG 78 no 70.0 99.4 0.035 0.035 0.000 14 1 no 0.064 0 0
2 49 LYS QB 101 no 90.0 98.0 0.255 0.260 0.005 12 5 no 0.197 0 0
2 49 LYS QD 281 no 5.0 67.0 0.000 0.000 0.000 2 2 no 0.038 0 0
2 49 LYS QE 260 no 25.0 63.6 0.009 0.014 0.005 3 1 no 0.197 0 0
2 49 LYS QG 149 no 60.0 98.3 0.514 0.522 0.009 9 4 no 0.266 0 0
2 50 ASP QB 130 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.136 0 0
2 51 VAL QG 53 no 100.0 99.8 2.945 2.951 0.006 17 4 no 0.198 0 0
2 52 ASP QB 142 no 95.0 99.7 1.958 1.963 0.005 9 2 no 0.166 0 0
2 54 VAL QG 51 no 100.0 99.2 2.661 2.681 0.021 17 2 no 0.234 0 0
2 55 ASP QB 146 no 95.0 98.8 3.220 3.260 0.040 9 3 no 0.357 0 0
2 56 LYS QB 174 no 100.0 99.2 0.862 0.869 0.007 8 2 no 0.184 0 0
2 56 LYS QD 243 no 90.0 94.0 0.769 0.818 0.049 4 2 no 0.357 0 0
2 56 LYS QG 259 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 57 VAL QG 26 no 100.0 99.7 8.660 8.688 0.029 25 3 no 0.250 0 0
2 58 MET QB 271 no 20.0 89.7 0.017 0.019 0.002 2 0 no 0.131 0 0
2 58 MET QG 221 no 80.0 84.1 0.540 0.642 0.102 5 1 no 0.495 0 0
2 59 LYS QB 242 no 75.0 93.0 0.636 0.684 0.048 4 2 no 0.494 0 0
2 59 LYS QG 231 no 85.0 98.0 0.916 0.935 0.019 5 3 no 0.275 0 0
2 60 GLU QB 197 no 80.0 89.2 0.277 0.311 0.034 7 2 no 0.275 0 0
2 60 GLU QG 258 no 90.0 31.8 0.001 0.003 0.002 3 1 no 0.164 0 0
2 61 LEU QB 255 no 15.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
2 61 LEU QD 168 no 100.0 100.0 2.367 2.368 0.001 8 1 no 0.062 0 0
2 63 GLU QB 183 no 100.0 98.9 0.991 1.002 0.011 8 4 no 0.262 0 0
2 63 GLU QG 210 no 75.0 95.5 0.659 0.690 0.031 6 4 no 0.267 0 0
2 64 ASN QB 107 no 95.0 98.1 4.037 4.116 0.079 12 6 no 0.477 0 0
2 64 ASN QD 294 no 60.0 98.8 0.911 0.921 0.011 1 1 no 0.262 0 0
2 65 GLY QA 182 no 100.0 98.9 1.534 1.551 0.017 8 4 no 0.241 0 0
2 66 ASP QB 140 no 90.0 99.4 1.105 1.111 0.007 9 1 no 0.150 0 0
2 67 GLY QA 276 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 68 GLU QB 148 no 90.0 98.2 0.462 0.471 0.008 9 4 no 0.231 0 0
2 68 GLU QG 220 no 25.0 93.4 0.173 0.185 0.012 5 1 no 0.252 0 0
2 69 VAL QG 9 no 100.0 87.9 11.031 12.544 1.514 35 15 yes 2.054 14 22
2 70 ASP QB 122 no 40.0 39.7 0.090 0.227 0.137 11 6 no 0.374 0 0
2 71 PHE QB 111 no 75.0 93.3 0.012 0.013 0.001 12 8 no 0.103 0 0
2 71 PHE QD 37 no 100.0 100.0 31.938 31.954 0.016 19 11 no 0.222 0 0
2 71 PHE QE 18 no 100.0 99.9 24.609 24.623 0.014 27 13 no 0.195 0 0
2 72 GLN QB 133 no 100.0 97.5 2.605 2.671 0.066 10 6 no 0.325 0 0
2 72 GLN QE 287 no 20.0 98.4 0.026 0.026 0.000 1 0 no 0.092 0 0
2 72 GLN QG 86 no 100.0 96.9 0.163 0.168 0.005 14 7 no 0.235 0 0
2 73 GLU QB 239 no 100.0 0.0 0.000 0.003 0.003 5 4 no 0.169 0 0
2 73 GLU QG 246 no 35.0 98.8 0.158 0.160 0.002 4 3 no 0.151 0 0
2 74 TYR QB 63 no 100.0 68.8 0.526 0.764 0.238 16 10 no 0.070 0 0
2 74 TYR QD 24 no 100.0 98.0 45.985 46.940 0.954 26 17 yes 1.437 7 7
2 74 TYR QE 11 no 100.0 99.8 113.059 113.295 0.236 34 20 no 0.903 0 7
2 75 VAL QG 5 no 100.0 99.2 9.066 9.136 0.070 37 14 no 0.244 0 0
2 76 VAL QG 80 no 100.0 99.8 2.610 2.615 0.005 14 2 no 0.183 0 0
2 77 LEU QB 110 no 95.0 99.6 0.019 0.019 0.000 12 8 no 0.032 0 0
2 77 LEU QD 45 no 100.0 99.9 7.276 7.281 0.005 18 8 no 0.134 0 0
2 78 VAL QG 3 no 100.0 99.5 13.292 13.356 0.064 41 17 no 0.231 0 0
2 81 LEU QB 98 no 100.0 99.9 0.371 0.372 0.000 12 4 no 0.081 0 0
2 81 LEU QD 100 no 100.0 99.5 0.950 0.955 0.005 12 5 no 0.130 0 0
2 83 VAL QG 13 no 100.0 97.9 2.685 2.742 0.057 29 11 no 0.261 0 0
2 85 MET QB 293 yes 95.0 47.3 0.263 0.555 0.293 1 1 no 0.064 0 0
2 86 ASN QB 188 yes 85.0 48.6 0.417 0.857 0.440 8 5 yes 1.575 4 6
2 86 ASN QD 275 no 15.0 51.3 0.004 0.007 0.003 2 1 no 0.195 0 0
2 87 ASN QB 173 no 90.0 99.5 0.564 0.568 0.003 8 2 no 0.037 0 0
2 87 ASN QD 270 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 88 PHE QB 178 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.057 0 0
2 88 PHE QD 280 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 88 PHE QE 274 no 10.0 100.0 0.002 0.002 0.000 2 1 no 0.000 0 0
2 89 PHE QB 106 no 60.0 95.9 0.655 0.683 0.028 12 6 no 0.416 0 0
2 89 PHE QD 265 no 70.0 82.4 2.057 2.497 0.440 3 2 yes 1.043 1 4
2 89 PHE QE 241 no 45.0 65.0 0.215 0.331 0.116 4 1 no 0.773 0 3
2 90 TRP QB 181 no 75.0 98.7 0.046 0.047 0.001 8 4 no 0.077 0 0
2 91 GLU QB 196 no 50.0 90.8 0.321 0.354 0.033 7 2 no 0.323 0 0
2 91 GLU QG 195 no 20.0 55.0 0.019 0.034 0.015 7 2 no 0.330 0 0
2 92 ASN QB 257 no 90.0 97.4 0.102 0.104 0.003 3 1 no 0.156 0 0
2 93 SER QB 279 no 100.0 99.0 3.436 3.470 0.034 2 2 no 0.323 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 4:02:36 PM GMT (wattos1)