NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
532437 |
2l29   |
17127 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l29
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 253
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 9.1
_Stereo_assign_list.Deassign_count 60
_Stereo_assign_list.Deassign_percentage 23.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 48.329
_Stereo_assign_list.Total_e_high_states 323.577
_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 LYS QD 245 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 SER QB 205 no 60.0 0.1 0.000 0.018 0.018 2 0 no 0.310 0 0
1 4 ASN QD 129 yes 100.0 99.0 0.505 0.510 0.005 6 2 no 0.112 0 0
1 5 GLU QB 149 no 70.0 67.7 0.224 0.331 0.107 5 1 yes 0.745 0 12
1 5 GLU QG 244 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 HIS QB 182 no 55.0 35.8 0.043 0.119 0.076 3 0 no 0.678 0 5
1 7 ASP QB 100 no 50.0 63.4 0.310 0.490 0.180 7 2 yes 1.354 4 8
1 8 ASP QB 243 no 75.0 28.7 0.000 0.001 0.001 1 0 no 0.094 0 0
1 9 CYS QB 204 no 65.0 88.7 0.957 1.079 0.122 2 0 yes 1.788 9 10
1 10 GLN QE 110 no 95.0 89.0 0.454 0.510 0.056 7 7 no 0.467 0 0
1 10 GLN QG 85 no 55.0 12.6 0.007 0.053 0.046 8 5 no 0.374 0 0
1 11 VAL QG 14 no 90.0 89.5 7.749 8.660 0.911 27 10 yes 1.585 6 31
1 13 ASN QB 61 no 55.0 20.5 0.895 4.368 3.473 10 3 yes 1.455 5 11
1 13 ASN QD 93 no 100.0 99.2 0.708 0.714 0.006 7 1 no 0.133 0 0
1 14 PRO QB 242 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 PRO QD 203 no 85.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 15 SER QB 181 no 100.0 99.0 0.437 0.441 0.004 3 0 no 0.099 0 0
1 17 GLY QA 44 no 100.0 99.9 1.249 1.250 0.001 12 3 no 0.052 0 0
1 18 HIS QB 87 no 65.0 78.6 0.097 0.124 0.026 7 0 no 0.805 0 5
1 19 LEU QB 77 no 90.0 92.3 0.971 1.052 0.081 9 6 no 0.454 0 0
1 19 LEU QD 19 no 100.0 97.1 5.050 5.203 0.153 24 10 no 0.467 0 0
1 20 PHE QB 128 no 50.0 41.9 0.037 0.088 0.051 6 2 no 0.541 0 3
1 20 PHE QE 253 yes 100.0 100.0 3.767 3.767 0.000 1 1 yes 1.454 5 5
1 21 ASP QB 103 no 90.0 97.5 0.177 0.181 0.005 7 3 no 0.214 0 0
1 22 LEU QB 122 no 95.0 95.9 0.606 0.632 0.026 6 1 no 0.000 0 0
1 22 LEU QD 6 no 95.0 91.4 10.660 11.664 1.004 35 14 yes 2.543 5 13
1 24 SER QB 202 no 65.0 81.2 0.067 0.083 0.016 2 0 no 0.461 0 0
1 25 LEU QB 148 no 100.0 100.0 0.243 0.243 0.000 5 1 no 0.001 0 0
1 25 LEU QD 24 no 95.0 97.0 1.778 1.833 0.055 19 6 no 0.597 0 4
1 26 SER QB 86 no 85.0 60.0 0.078 0.130 0.052 7 0 no 0.477 0 0
1 27 GLY QA 114 no 90.0 98.9 1.262 1.276 0.014 6 0 no 0.422 0 0
1 28 ARG QD 163 no 50.0 4.7 0.001 0.024 0.023 4 0 no 0.345 0 0
1 30 GLY QA 252 no 75.0 60.1 0.334 0.555 0.222 1 1 no 0.902 0 3
1 31 PHE QB 121 no 100.0 100.0 1.101 1.102 0.000 6 1 no 0.032 0 0
1 35 TYR QB 241 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 SER QB 57 no 65.0 79.8 0.283 0.355 0.072 11 4 no 0.588 0 1
1 37 LYS QB 185 no 30.0 75.6 0.219 0.290 0.071 3 1 no 0.890 0 1
1 37 LYS QD 240 no 40.0 68.3 0.407 0.596 0.189 1 0 yes 1.175 3 3
1 38 SER QB 107 no 65.0 24.3 0.166 0.682 0.516 7 4 yes 1.313 5 20
1 39 GLY QA 30 yes 90.0 64.7 0.232 0.359 0.127 16 12 no 0.824 0 4
1 40 VAL QG 15 no 100.0 100.0 13.251 13.253 0.003 26 6 no 0.083 0 0
1 41 VAL QG 4 no 95.0 91.7 5.532 6.033 0.501 36 15 yes 1.713 2 9
1 42 TYR QB 135 no 100.0 100.0 1.044 1.044 0.000 6 3 no 0.333 0 0
1 43 MET QB 180 no 80.0 75.0 0.023 0.030 0.008 3 0 no 0.400 0 0
1 43 MET QG 29 no 75.0 71.7 0.498 0.694 0.196 16 6 no 0.605 0 7
1 44 SER QB 201 no 90.0 11.5 0.009 0.079 0.070 2 0 no 0.431 0 0
1 45 ILE QG 171 no 100.0 100.0 0.264 0.264 0.000 4 1 no 0.000 0 0
1 47 GLY QA 113 no 100.0 100.0 0.179 0.179 0.000 6 0 no 0.026 0 0
1 48 GLU QG 120 yes 90.0 50.2 0.120 0.239 0.119 6 1 yes 1.506 1 1
1 49 ASN QB 82 no 100.0 99.5 0.518 0.521 0.002 8 2 no 0.080 0 0
1 49 ASN QD 134 no 85.0 59.7 0.329 0.551 0.222 6 3 yes 1.620 2 3
1 50 GLU QB 239 no 60.0 68.4 0.017 0.025 0.008 1 0 no 0.285 0 0
1 50 GLU QG 162 no 60.0 22.3 0.042 0.187 0.145 4 0 no 0.875 0 7
1 51 ASN QB 133 no 95.0 94.0 0.566 0.602 0.036 6 3 no 0.825 0 1
1 51 ASN QD 72 yes 100.0 97.1 1.540 1.586 0.047 9 3 no 0.825 0 1
1 52 CYS QB 212 yes 85.0 99.9 0.207 0.207 0.000 2 1 no 0.052 0 0
1 54 PRO QB 238 no 95.0 92.4 0.002 0.003 0.000 1 0 no 0.138 0 0
1 55 GLY QA 92 no 100.0 86.5 0.670 0.775 0.105 7 1 no 0.379 0 0
1 56 VAL QG 22 no 100.0 91.9 2.530 2.753 0.223 22 5 no 0.121 0 0
1 57 GLY QA 91 no 85.0 99.5 0.065 0.065 0.000 7 1 no 0.379 0 0
1 59 CYS QB 106 no 100.0 97.3 0.386 0.397 0.011 7 4 no 0.260 0 0
1 60 PHE QB 157 no 55.0 16.3 0.042 0.255 0.214 5 4 no 0.567 0 2
1 61 GLY QA 119 no 45.0 0.3 0.002 0.675 0.673 6 1 yes 1.840 4 6
1 62 GLN QB 99 no 100.0 98.0 0.804 0.820 0.016 7 2 no 0.510 0 1
1 62 GLN QE 109 no 90.0 93.5 1.052 1.125 0.074 7 5 no 0.915 0 2
1 62 GLN QG 153 no 75.0 40.1 0.008 0.020 0.012 5 2 no 0.402 0 0
1 64 ARG QD 147 no 60.0 26.6 0.047 0.178 0.131 5 1 no 0.542 0 7
1 65 ILE QG 54 yes 95.0 77.6 0.336 0.432 0.097 11 3 no 0.587 0 1
1 66 SER QB 237 no 100.0 98.5 0.258 0.262 0.004 1 0 no 0.101 0 0
1 67 VAL QG 16 no 90.0 80.1 3.946 4.925 0.979 25 9 yes 1.638 5 12
1 68 GLY QA 170 no 100.0 99.9 1.022 1.023 0.001 4 1 no 0.027 0 0
1 69 LYS QB 65 no 90.0 68.0 0.097 0.143 0.046 10 4 no 0.785 0 2
1 69 LYS QD 192 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 69 LYS QG 184 no 50.0 93.1 0.017 0.019 0.001 3 1 no 0.143 0 0
1 71 ASN QD 49 no 95.0 80.3 0.844 1.050 0.207 11 1 yes 1.069 1 4
1 74 LEU QB 73 no 95.0 93.6 1.001 1.069 0.068 9 4 yes 0.765 0 26
1 74 LEU QD 3 no 95.0 91.2 10.094 11.062 0.968 37 16 yes 2.162 6 14
1 75 ARG QD 236 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 ARG QG 200 yes 95.0 99.6 0.129 0.129 0.000 2 0 no 0.092 0 0
1 76 TYR QB 64 yes 100.0 98.7 0.350 0.355 0.004 10 4 no 0.170 0 0
1 77 VAL QG 34 no 20.0 14.1 0.143 1.018 0.875 15 7 yes 2.197 7 8
1 78 ASP QB 40 no 85.0 90.0 0.071 0.079 0.008 13 4 no 0.321 0 0
1 79 GLN QB 191 no 90.0 92.9 0.064 0.069 0.005 3 2 no 0.118 0 0
1 79 GLN QE 214 no 75.0 95.0 0.087 0.092 0.005 2 2 no 0.517 0 2
1 79 GLN QG 63 no 40.0 19.4 0.018 0.094 0.075 10 4 no 0.517 0 2
1 80 VAL QG 10 no 100.0 99.4 13.790 13.868 0.078 32 15 no 0.378 0 0
1 81 LEU QB 35 no 100.0 98.7 2.158 2.186 0.028 15 8 no 0.395 0 0
1 81 LEU QD 5 no 100.0 97.8 16.499 16.869 0.371 35 12 no 0.411 0 0
1 82 GLN QB 76 no 65.0 20.0 0.046 0.232 0.186 9 6 yes 1.144 2 6
1 82 GLN QE 48 no 60.0 52.9 0.324 0.613 0.289 12 11 yes 1.136 2 14
1 82 GLN QG 105 no 65.0 74.3 0.820 1.103 0.284 7 4 yes 1.112 1 8
1 83 LEU QB 102 yes 85.0 89.6 0.180 0.201 0.021 7 3 no 0.309 0 0
1 83 LEU QD 7 no 95.0 92.5 9.144 9.881 0.737 34 8 yes 1.851 4 10
1 84 VAL QG 18 no 80.0 83.7 2.367 2.827 0.461 24 10 no 0.924 0 15
1 85 TYR QB 81 no 100.0 99.2 2.311 2.329 0.018 8 2 no 0.568 0 1
1 86 LYS QB 156 no 100.0 94.8 3.596 3.795 0.199 5 3 no 0.089 0 0
1 86 LYS QD 235 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 LYS QE 251 no 35.0 19.5 0.035 0.179 0.144 1 1 yes 1.166 2 5
1 86 LYS QG 234 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 ASP QB 190 yes 100.0 99.7 0.531 0.533 0.001 3 2 no 0.191 0 0
1 88 GLY QA 118 no 55.0 94.3 0.094 0.099 0.006 6 1 no 0.220 0 0
1 89 SER QB 127 no 85.0 54.0 0.021 0.040 0.018 6 2 no 0.389 0 0
1 90 PRO QB 189 no 80.0 80.4 0.020 0.025 0.005 3 2 no 0.389 0 0
1 90 PRO QG 233 no 75.0 68.1 0.050 0.073 0.023 1 0 no 0.376 0 0
1 91 CYS QB 179 no 100.0 99.4 0.477 0.480 0.003 3 0 no 0.063 0 0
1 93 SER QB 188 no 90.0 67.4 0.060 0.089 0.029 3 2 no 0.588 0 1
1 94 LYS QB 90 no 60.0 44.9 0.025 0.056 0.031 7 1 no 0.983 0 1
1 94 LYS QE 232 no 75.0 10.5 0.007 0.066 0.059 1 0 no 0.716 0 2
1 95 SER QB 231 no 60.0 63.8 0.227 0.356 0.129 1 0 no 0.837 0 4
1 96 GLY QA 140 yes 90.0 97.9 0.143 0.146 0.003 5 0 no 0.212 0 0
1 97 LEU QB 146 no 80.0 48.2 0.114 0.236 0.122 5 1 no 0.970 0 3
1 97 LEU QD 89 no 65.0 68.6 0.961 1.399 0.439 7 1 yes 1.578 10 19
1 98 SER QB 60 no 65.0 21.3 0.062 0.292 0.230 10 0 no 0.871 0 6
1 99 TYR QB 47 no 90.0 69.1 0.356 0.515 0.159 12 7 yes 1.232 1 6
1 100 LYS QB 230 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 LYS QD 211 no 60.0 70.5 0.342 0.485 0.143 2 1 no 0.924 0 5
1 100 LYS QE 152 no 65.0 69.2 0.351 0.508 0.156 5 2 yes 1.151 2 15
1 100 LYS QG 126 no 50.0 6.8 0.019 0.274 0.255 6 2 no 0.790 0 9
1 101 SER QB 161 no 85.0 97.3 0.021 0.021 0.001 4 0 no 0.538 0 1
1 102 VAL QG 8 no 100.0 98.8 7.729 7.820 0.090 33 13 no 0.659 0 2
1 103 ILE QG 43 yes 90.0 87.5 0.648 0.740 0.092 12 1 no 0.903 0 2
1 104 SER QB 84 no 45.0 25.8 0.037 0.142 0.105 8 4 no 0.751 0 4
1 105 PHE QB 145 no 75.0 87.5 0.198 0.226 0.028 5 1 no 0.441 0 0
1 106 VAL QG 23 no 100.0 99.8 9.489 9.512 0.023 20 5 no 0.467 0 0
1 107 CYS QB 117 no 60.0 46.7 0.217 0.463 0.247 6 1 yes 1.357 2 5
1 109 PRO QB 139 no 100.0 99.0 0.368 0.371 0.004 5 0 no 0.153 0 0
1 110 GLU QB 37 no 35.0 41.0 0.283 0.691 0.408 14 4 yes 0.714 0 13
1 110 GLU QG 229 no 75.0 20.7 0.001 0.005 0.004 1 0 no 0.201 0 0
1 112 GLY QA 62 no 100.0 87.0 0.790 0.908 0.118 10 4 no 0.602 0 5
1 113 PRO QB 75 no 95.0 96.9 0.967 0.997 0.030 9 5 no 0.547 0 1
1 113 PRO QD 38 no 55.0 54.3 0.124 0.228 0.104 14 8 no 0.602 0 4
1 115 ASN QB 32 no 75.0 63.0 0.039 0.061 0.023 15 4 no 0.332 0 0
1 115 ASN QD 56 no 100.0 99.4 3.469 3.491 0.022 11 4 no 0.332 0 0
1 116 ARG QB 138 yes 100.0 99.8 0.657 0.659 0.001 5 0 no 0.071 0 0
1 116 ARG QD 228 no 45.0 39.7 0.004 0.010 0.006 1 0 no 0.219 0 0
1 116 ARG QG 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 MET QB 151 no 100.0 100.0 0.401 0.401 0.000 5 2 no 0.037 0 0
1 118 MET QG 36 no 65.0 34.8 0.007 0.020 0.013 14 4 no 0.223 0 0
1 119 LEU QB 108 no 95.0 91.3 0.506 0.554 0.048 7 5 yes 0.791 0 20
1 119 LEU QD 2 no 95.0 91.0 6.748 7.417 0.670 40 13 yes 1.545 4 12
1 120 ILE QG 116 no 95.0 97.4 1.829 1.878 0.050 6 1 no 0.533 0 1
1 121 SER QB 227 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 LEU QB 69 no 75.0 43.0 0.003 0.008 0.004 9 2 no 0.302 0 0
1 122 LEU QD 68 no 75.0 67.9 4.195 6.179 1.984 9 1 yes 1.615 18 28
1 123 ASP QB 79 no 100.0 92.1 0.397 0.431 0.034 8 1 no 0.510 0 1
1 124 LYS QG 226 no 35.0 47.1 0.112 0.237 0.126 1 0 yes 1.109 2 2
1 125 GLN QB 71 no 65.0 59.1 0.029 0.049 0.020 9 3 no 0.510 0 1
1 125 GLN QE 169 no 95.0 92.5 0.379 0.410 0.031 4 1 no 0.661 0 1
1 125 GLN QG 178 no 55.0 32.5 0.099 0.306 0.207 3 0 no 0.844 0 8
1 127 CYS QB 168 no 100.0 99.4 0.102 0.102 0.001 4 1 no 0.313 0 0
1 129 LEU QB 67 no 50.0 46.5 0.388 0.833 0.445 10 6 no 0.726 0 10
1 129 LEU QD 12 no 80.0 85.4 4.552 5.330 0.777 28 10 no 0.998 0 17
1 130 PHE QB 167 no 100.0 100.0 1.194 1.194 0.000 4 1 no 0.000 0 0
1 130 PHE QD 225 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 131 PHE QB 160 no 95.0 97.8 0.146 0.149 0.003 4 0 no 0.221 0 0
1 132 SER QB 198 yes 80.0 56.7 0.114 0.201 0.087 2 0 no 0.694 0 4
1 133 TRP QB 224 no 100.0 100.0 0.757 0.757 0.000 1 0 no 0.020 0 0
1 134 HIS QB 112 no 95.0 98.2 1.166 1.188 0.022 6 0 no 0.455 0 0
1 136 PRO QB 80 no 100.0 91.9 1.018 1.108 0.090 8 2 no 0.596 0 4
1 136 PRO QD 187 no 100.0 100.0 0.765 0.766 0.000 3 2 no 0.039 0 0
1 137 LEU QB 132 no 100.0 100.0 0.048 0.048 0.000 6 3 no 0.571 0 2
1 137 LEU QD 13 no 80.0 78.9 4.037 5.118 1.081 28 11 yes 2.018 4 12
1 139 CYS QB 115 no 50.0 80.3 0.426 0.530 0.105 6 1 yes 0.859 0 21
1 140 GLU QB 250 no 35.0 61.2 0.063 0.104 0.040 1 1 no 0.259 0 0
1 140 GLU QG 98 no 55.0 60.2 0.661 1.097 0.436 7 2 no 0.444 0 0
1 141 PRO QB 173 no 75.0 15.9 0.019 0.117 0.098 4 3 no 0.596 0 4
1 141 PRO QD 66 no 60.0 68.8 0.324 0.471 0.147 10 5 yes 1.180 2 12
1 141 PRO QG 223 no 75.0 85.2 0.002 0.003 0.000 1 0 no 0.087 0 0
1 142 GLU QB 197 no 60.0 10.7 0.010 0.097 0.087 2 0 no 0.463 0 0
1 142 GLU QG 222 no 55.0 38.4 0.028 0.074 0.046 1 0 no 0.625 0 3
2 2 TYR QB 42 no 50.0 19.0 0.001 0.004 0.003 12 0 no 0.116 0 0
2 3 ARG QB 53 no 80.0 9.8 0.018 0.186 0.168 11 3 no 0.496 0 0
2 3 ARG QD 213 yes 90.0 85.4 0.119 0.140 0.020 2 2 no 0.496 0 0
2 3 ARG QG 221 no 95.0 97.3 0.003 0.003 0.000 1 0 no 0.138 0 0
2 4 PRO QB 45 no 55.0 74.1 0.063 0.085 0.022 12 4 no 0.618 0 1
2 4 PRO QD 159 no 80.0 99.1 0.070 0.070 0.001 4 0 no 0.084 0 0
2 4 PRO QG 97 no 30.0 37.4 0.071 0.189 0.118 7 2 no 0.922 0 5
2 5 SER QB 210 no 30.0 74.7 0.045 0.060 0.015 2 1 no 0.262 0 0
2 6 GLU QB 51 no 75.0 43.6 0.084 0.192 0.108 11 2 no 0.430 0 0
2 6 GLU QG 177 no 50.0 36.0 0.114 0.317 0.203 3 0 yes 0.698 0 10
2 8 LEU QD 125 no 45.0 0.5 0.003 0.569 0.566 6 2 yes 1.788 6 14
2 9 CYS QB 101 no 40.0 3.4 0.057 1.660 1.603 7 3 yes 1.551 5 10
2 10 GLY QA 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 GLY QA 158 no 100.0 100.0 0.083 0.083 0.000 4 0 no 0.502 0 1
2 12 GLU QB 144 yes 75.0 93.3 0.317 0.339 0.023 5 1 no 0.339 0 0
2 12 GLU QG 70 no 55.0 51.6 0.388 0.751 0.363 9 3 yes 1.817 6 11
2 13 LEU QB 155 no 90.0 84.9 0.548 0.646 0.097 5 3 no 0.901 0 3
2 13 LEU QD 17 no 85.0 77.7 10.319 13.284 2.965 25 10 yes 2.893 16 31
2 14 VAL QG 136 no 85.0 70.2 1.112 1.585 0.473 6 5 yes 1.281 2 5
2 15 ASP QB 249 no 95.0 70.5 0.031 0.044 0.013 1 1 no 0.791 0 1
2 17 LEU QB 46 yes 100.0 57.7 0.319 0.552 0.233 12 6 no 0.600 0 1
2 17 LEU QD 11 no 75.0 61.2 2.837 4.637 1.800 31 15 yes 2.224 11 25
2 18 GLN QB 96 no 55.0 64.6 0.038 0.059 0.021 7 2 no 0.331 0 0
2 18 GLN QE 26 no 85.0 32.8 0.438 1.335 0.897 18 9 yes 1.183 5 23
2 18 GLN QG 21 no 70.0 56.6 0.298 0.526 0.228 23 14 no 0.824 0 5
2 19 PHE QB 88 no 85.0 71.9 0.091 0.126 0.036 7 1 no 0.557 0 2
2 20 VAL QG 9 no 85.0 77.2 7.132 9.242 2.109 32 11 yes 1.804 10 30
2 21 CYS QB 59 yes 85.0 54.1 0.674 1.246 0.573 11 8 no 0.600 0 3
2 22 GLY QA 150 no 95.0 68.4 0.029 0.043 0.013 5 2 no 0.387 0 0
2 23 ASP QB 124 no 20.0 3.7 0.002 0.041 0.039 6 2 no 0.824 0 1
2 24 ARG QB 209 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 24 ARG QD 248 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 24 ARG QG 143 no 90.0 31.7 0.005 0.015 0.010 5 1 no 0.243 0 0
2 25 GLY QA 137 no 15.0 95.9 0.002 0.002 0.000 5 0 no 0.045 0 0
2 26 PHE QB 74 no 75.0 67.4 0.520 0.771 0.251 9 5 no 0.600 0 2
2 27 TYR QB 111 no 60.0 92.5 0.014 0.015 0.001 6 0 no 0.101 0 0
2 28 PHE QB 95 no 60.0 84.8 0.023 0.027 0.004 7 2 no 0.196 0 0
2 30 ARG QD 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 ARG QG 208 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 31 PRO QB 142 no 100.0 97.7 0.349 0.357 0.008 5 1 no 0.389 0 0
2 31 PRO QD 176 yes 100.0 99.4 0.993 0.999 0.006 3 0 no 0.141 0 0
2 31 PRO QG 207 no 100.0 76.2 0.009 0.012 0.003 2 1 no 0.357 0 0
2 33 SER QB 31 no 70.0 64.9 0.200 0.309 0.108 15 3 no 0.990 0 7
2 34 ARG QB 175 no 100.0 97.6 0.904 0.926 0.023 3 0 no 0.342 0 0
2 34 ARG QG 247 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 35 VAL QG 78 no 95.0 95.8 5.137 5.362 0.225 8 0 yes 1.247 3 3
2 36 SER QB 131 no 35.0 12.2 0.020 0.166 0.145 6 3 no 0.578 0 2
2 37 ARG QD 206 no 50.0 33.7 0.053 0.158 0.105 2 1 yes 1.223 1 1
2 37 ARG QG 172 no 70.0 47.1 0.094 0.199 0.105 4 2 yes 1.029 1 6
2 38 ARG QB 123 no 90.0 28.1 0.002 0.006 0.005 6 2 no 0.140 0 0
2 39 SER QB 220 no 20.0 97.8 0.124 0.127 0.003 1 0 no 0.203 0 0
2 40 ARG QB 94 no 70.0 32.1 0.023 0.072 0.049 7 2 no 0.460 0 0
2 40 ARG QG 166 no 45.0 24.0 0.052 0.216 0.164 4 1 yes 1.066 1 6
2 42 ILE QG 55 no 60.0 32.6 0.183 0.561 0.378 11 4 yes 0.604 0 21
2 43 VAL QG 20 no 85.0 68.7 1.740 2.531 0.792 23 7 yes 1.795 3 14
2 44 GLU QB 130 no 100.0 60.0 0.048 0.080 0.032 6 3 yes 0.881 0 14
2 44 GLU QG 33 no 30.0 7.3 0.039 0.534 0.495 15 5 no 0.977 0 6
2 45 GLU QB 165 no 65.0 86.6 0.975 1.125 0.150 4 1 yes 1.150 1 4
2 45 GLU QG 194 no 80.0 62.3 0.062 0.100 0.038 2 0 no 0.748 0 4
2 46 CYS QB 186 no 65.0 51.4 0.448 0.871 0.423 3 2 yes 1.555 5 10
2 48 PHE QB 141 no 100.0 92.7 2.702 2.916 0.214 5 1 no 0.977 0 6
2 49 ARG QB 83 yes 90.0 82.4 0.248 0.301 0.053 8 3 no 0.359 0 0
2 49 ARG QD 219 no 50.0 0.5 0.002 0.427 0.425 1 0 yes 1.595 3 9
2 49 ARG QG 193 no 95.0 25.7 0.000 0.000 0.000 2 0 no 0.083 0 0
2 50 SER QB 174 no 20.0 26.2 0.013 0.050 0.037 3 0 no 0.428 0 0
2 51 CYS QB 183 yes 90.0 89.1 0.256 0.287 0.031 3 1 no 0.600 0 1
2 52 ASP QB 218 no 65.0 93.1 0.020 0.021 0.001 1 0 no 0.082 0 0
2 53 LEU QB 164 no 65.0 79.5 0.058 0.073 0.015 4 1 yes 1.003 1 11
2 53 LEU QD 58 no 75.0 84.9 3.293 3.880 0.587 11 7 yes 1.880 3 10
2 55 LEU QB 25 no 90.0 80.0 0.832 1.039 0.207 18 7 yes 1.018 1 3
2 55 LEU QD 39 no 95.0 93.4 15.626 16.725 1.099 13 2 yes 2.277 6 9
2 56 LEU QB 27 no 65.0 83.9 0.937 1.117 0.180 18 10 yes 1.264 6 20
2 56 LEU QD 1 no 90.0 87.0 11.626 13.370 1.745 42 22 yes 2.068 8 42
2 59 TYR QB 52 no 90.0 85.9 0.632 0.735 0.104 11 3 no 0.724 0 2
2 60 CYS QB 154 no 60.0 66.1 0.759 1.148 0.389 5 3 no 0.725 0 2
2 63 PRO QB 41 no 80.0 52.1 0.229 0.439 0.210 13 8 no 0.684 0 4
2 63 PRO QD 28 no 85.0 47.4 0.241 0.509 0.268 17 7 no 0.595 0 3
2 63 PRO QG 104 yes 100.0 91.1 0.255 0.280 0.025 7 4 no 0.367 0 0
2 65 LYS QB 50 no 65.0 80.2 0.136 0.169 0.034 11 2 no 0.684 0 2
2 65 LYS QG 217 no 80.0 73.3 0.020 0.027 0.007 1 0 no 0.407 0 0
2 66 SER QB 216 no 75.0 83.1 0.037 0.045 0.008 1 0 no 0.478 0 0
2 67 GLU QB 246 no 95.0 11.7 0.001 0.005 0.004 1 1 no 0.243 0 0
2 67 GLU QG 215 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
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