NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520735 |
2xv9   |
6333 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2xv9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 210
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 10.5
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 11.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 41.601
_Stereo_assign_list.Total_e_high_states 213.015
_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 SER QB 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QB 143 no 100.0 100.0 0.061 0.061 0.000 10 2 no 0.002 0 0
1 3 PRO QD 167 no 10.0 64.0 0.001 0.001 0.000 5 1 no 0.099 0 0
1 4 GLU QB 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QG 180 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 5 PHE QB 135 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 6 HIS QB 134 no 25.0 43.3 0.007 0.016 0.009 12 2 no 0.424 0 0
1 7 HIS QB 210 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 PHE QB 209 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 LEU QB 163 no 100.0 100.0 0.001 0.001 0.000 6 4 no 0.120 0 0
1 10 LEU QD 68 no 60.0 51.7 0.861 1.665 0.805 27 25 yes 1.566 5 14
1 11 GLU QB 154 no 15.0 0.7 0.000 0.001 0.001 8 5 no 0.090 0 0
1 11 GLU QG 107 no 30.0 35.3 0.050 0.143 0.093 18 8 no 0.351 0 0
1 12 SER QB 116 no 65.0 39.9 0.013 0.032 0.019 16 2 no 0.199 0 0
1 13 SER QB 123 no 55.0 63.7 1.218 1.911 0.693 16 11 yes 1.828 11 20
1 14 LEU QB 80 no 85.0 7.0 0.000 0.004 0.004 24 13 no 0.276 0 0
1 14 LEU QD 4 no 90.0 88.0 12.907 14.675 1.768 78 52 yes 1.557 13 26
1 15 ASP QB 99 no 90.0 68.7 0.067 0.098 0.030 20 7 no 0.570 0 2
1 17 HIS QB 31 no 50.0 28.4 0.099 0.347 0.248 39 26 no 0.605 0 9
1 18 LEU QB 20 no 100.0 98.8 0.553 0.560 0.007 47 39 no 0.150 0 0
1 18 LEU QD 9 no 80.0 17.5 0.600 3.440 2.840 64 52 yes 2.027 18 31
1 19 LYS QB 52 no 100.0 72.1 0.032 0.044 0.012 30 22 no 0.307 0 0
1 19 LYS QD 208 no 60.0 2.0 0.002 0.092 0.090 1 1 no 0.596 0 1
1 19 LYS QE 170 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 19 LYS QG 28 no 15.0 30.7 0.010 0.034 0.023 41 34 no 0.669 0 1
1 20 TRP QB 14 yes 100.0 96.1 0.115 0.120 0.005 50 25 no 0.161 0 0
1 21 LEU QB 27 no 100.0 98.1 0.042 0.043 0.001 41 32 no 0.450 0 0
1 21 LEU QD 1 no 100.0 99.2 31.649 31.915 0.267 97 42 yes 1.167 2 3
1 22 SER QB 65 no 30.0 54.0 0.056 0.103 0.048 27 9 no 0.598 0 1
1 23 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 19 11 no 0.000 0 0
1 23 GLN QE 91 no 90.0 38.6 0.005 0.013 0.008 22 15 no 0.467 0 0
1 24 GLU QB 136 yes 85.0 56.4 0.231 0.409 0.178 12 5 no 0.732 0 3
1 24 GLU QG 162 no 85.0 30.0 0.010 0.034 0.024 6 0 no 0.539 0 1
1 25 GLN QB 23 no 100.0 84.2 0.092 0.109 0.017 44 35 no 0.672 0 1
1 25 GLN QE 98 no 80.0 82.2 0.007 0.008 0.001 21 13 no 0.392 0 0
1 25 GLN QG 48 no 45.0 37.5 0.127 0.337 0.211 32 27 no 0.616 0 1
1 26 LYS QB 26 yes 75.0 70.8 0.123 0.173 0.051 41 32 no 0.511 0 1
1 26 LYS QD 36 no 90.0 82.0 0.337 0.411 0.074 38 33 no 0.551 0 1
1 26 LYS QE 207 no 100.0 19.7 0.000 0.000 0.000 1 1 no 0.074 0 0
1 26 LYS QG 12 no 50.0 32.9 0.092 0.279 0.187 57 51 no 0.285 0 0
1 27 ASP QB 89 no 100.0 97.0 0.600 0.618 0.018 22 2 no 0.126 0 0
1 28 GLU QB 95 no 20.0 14.2 0.008 0.060 0.051 21 8 no 0.293 0 0
1 29 LEU QB 19 no 100.0 75.9 0.074 0.097 0.023 47 38 no 0.494 0 0
1 29 LEU QD 3 no 90.0 65.5 2.632 4.016 1.384 83 62 yes 2.344 8 23
1 30 LEU QB 34 no 95.0 77.5 0.116 0.149 0.034 38 25 no 0.511 0 1
1 30 LEU QD 62 no 80.0 87.1 4.532 5.203 0.671 28 21 yes 1.971 4 13
1 31 LYS QB 103 no 30.0 20.3 0.018 0.091 0.072 20 20 no 0.494 0 0
1 31 LYS QD 133 no 80.0 19.2 0.007 0.037 0.030 13 12 no 0.398 0 0
1 31 LYS QE 206 no 5.0 0.1 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 LYS QG 155 no 35.0 100.0 0.003 0.003 0.000 8 8 no 0.000 0 0
1 32 MET QB 78 yes 100.0 42.1 0.340 0.807 0.467 25 17 no 0.367 0 0
1 32 MET QG 44 no 100.0 89.1 0.603 0.677 0.074 33 20 no 0.593 0 2
1 33 LYS QB 81 no 90.0 53.9 0.014 0.025 0.012 24 15 no 0.453 0 0
1 33 LYS QE 191 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 LYS QG 125 no 25.0 98.0 0.026 0.027 0.001 16 12 no 0.074 0 0
1 34 LYS QB 178 no 5.0 5.3 0.001 0.026 0.024 4 4 no 0.494 0 0
1 34 LYS QE 205 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 LYS QG 174 no 5.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 ASP QB 204 no 10.0 2.0 0.000 0.006 0.006 1 1 no 0.000 0 0
1 36 GLY QA 139 no 100.0 96.6 0.003 0.003 0.000 11 0 no 0.031 0 0
1 37 LYS QB 84 no 35.0 5.7 0.001 0.015 0.014 24 17 no 0.348 0 0
1 37 LYS QD 140 no 100.0 100.0 0.026 0.026 0.000 11 5 no 0.453 0 0
1 37 LYS QE 181 no 85.0 0.3 0.000 0.002 0.002 3 2 no 0.179 0 0
1 37 LYS QG 64 no 100.0 100.0 0.002 0.002 0.000 28 22 no 0.076 0 0
1 39 LYS QB 127 no 90.0 13.4 0.003 0.020 0.018 15 11 no 0.247 0 0
1 39 LYS QE 203 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 LYS QG 83 no 35.0 63.7 0.027 0.042 0.015 24 17 no 0.348 0 0
1 40 LYS QB 137 no 65.0 14.7 0.003 0.023 0.019 12 6 no 0.247 0 0
1 40 LYS QD 202 no 75.0 1.6 0.000 0.019 0.019 1 1 no 0.247 0 0
1 40 LYS QG 168 no 35.0 24.5 0.004 0.018 0.014 5 2 no 0.348 0 0
1 41 GLU QB 74 no 100.0 92.0 0.027 0.029 0.002 25 15 no 0.139 0 0
1 41 GLU QG 72 yes 100.0 91.3 0.140 0.153 0.013 25 13 no 0.123 0 0
1 42 LEU QB 59 no 100.0 93.4 0.110 0.118 0.008 28 12 no 0.000 0 0
1 42 LEU QD 45 no 30.0 8.5 0.150 1.776 1.625 33 21 yes 1.348 17 26
1 43 GLU QB 130 no 90.0 80.4 0.031 0.039 0.008 13 8 no 0.748 0 1
1 43 GLU QG 114 no 40.0 57.1 0.011 0.020 0.008 17 13 no 0.233 0 0
1 45 LYS QB 97 no 60.0 12.0 0.043 0.356 0.314 21 13 no 0.376 0 0
1 45 LYS QD 63 no 30.0 4.3 0.001 0.018 0.017 28 22 no 0.285 0 0
1 45 LYS QE 187 no 95.0 9.6 0.000 0.002 0.002 2 1 no 0.161 0 0
1 45 LYS QG 38 no 55.0 63.0 0.146 0.232 0.086 36 26 no 0.616 0 1
1 46 ILE QG 17 no 20.0 44.7 0.013 0.029 0.016 49 42 no 0.233 0 0
1 47 LEU QB 42 no 85.0 33.4 0.101 0.303 0.202 34 21 no 0.518 0 3
1 47 LEU QD 10 no 100.0 99.5 19.131 19.222 0.092 62 39 no 0.246 0 0
1 48 HIS QB 46 no 95.0 74.1 0.027 0.036 0.009 32 16 no 0.392 0 0
1 49 TYR QB 21 no 100.0 62.1 0.388 0.625 0.237 44 27 no 0.392 0 0
1 50 TYR QB 18 no 100.0 91.5 0.659 0.720 0.061 47 25 no 0.178 0 0
1 51 ASP QB 71 no 80.0 61.1 0.421 0.689 0.268 25 8 no 0.978 0 10
1 52 GLU QB 122 no 65.0 1.0 0.003 0.320 0.317 16 10 no 0.978 0 7
1 52 GLU QG 128 no 65.0 53.0 0.143 0.270 0.127 14 8 no 0.978 0 7
1 53 LEU QB 30 yes 100.0 83.7 0.137 0.164 0.027 39 21 no 0.171 0 0
1 53 LEU QD 5 no 100.0 99.4 9.975 10.038 0.063 73 49 no 0.318 0 0
1 54 GLU QB 120 no 80.0 9.6 0.007 0.069 0.062 16 6 no 0.383 0 0
1 55 GLY QA 166 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 56 ASP QB 157 no 50.0 31.4 0.005 0.015 0.010 7 0 no 0.190 0 0
1 58 LYS QB 87 no 100.0 27.7 0.007 0.025 0.018 23 16 no 0.202 0 0
1 58 LYS QD 145 yes 95.0 9.4 0.105 1.112 1.007 10 7 yes 2.374 2 3
1 58 LYS QE 76 no 35.0 21.7 0.104 0.482 0.377 25 16 no 0.978 0 18
1 58 LYS QG 49 no 70.0 4.7 0.002 0.048 0.046 31 25 no 0.282 0 0
1 59 LYS QB 201 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 LYS QD 190 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 LYS QE 200 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 59 LYS QG 113 yes 85.0 65.8 2.315 3.519 1.205 17 10 yes 3.128 4 5
1 60 GLU QB 152 no 90.0 57.7 0.050 0.086 0.036 8 1 no 0.359 0 0
1 60 GLU QG 118 no 45.0 39.5 0.136 0.345 0.209 16 5 no 0.673 0 7
1 63 GLU QB 169 no 100.0 91.8 0.000 0.001 0.000 5 4 no 0.060 0 0
1 63 GLU QG 177 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 64 HIS QB 16 no 75.0 22.8 0.052 0.230 0.177 49 18 no 0.009 0 0
1 65 LEU QB 11 yes 100.0 99.4 1.595 1.605 0.010 60 42 no 0.307 0 0
1 65 LEU QD 2 no 95.0 90.5 11.991 13.251 1.260 84 39 yes 1.839 9 17
1 66 LYS QB 199 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 LYS QD 102 no 75.0 68.2 0.029 0.042 0.013 20 15 no 0.087 0 0
1 66 LYS QE 73 no 95.0 99.9 0.299 0.299 0.000 25 14 no 0.037 0 0
1 66 LYS QG 22 no 45.0 53.0 0.041 0.077 0.036 44 33 no 0.244 0 0
1 67 GLY QA 117 no 100.0 100.0 0.004 0.004 0.000 16 4 no 0.272 0 0
1 68 GLY QA 70 no 100.0 99.9 1.642 1.643 0.001 26 17 no 0.063 0 0
1 69 CYS QB 55 no 65.0 42.8 0.150 0.349 0.200 29 16 no 0.794 0 2
1 70 ARG QB 82 no 75.0 5.1 0.002 0.048 0.045 24 16 no 0.272 0 0
1 70 ARG QD 148 no 5.0 100.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 70 ARG QG 164 no 80.0 0.6 0.006 1.011 1.005 6 6 yes 2.310 2 2
1 71 GLU QB 165 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 71 GLU QG 156 no 100.0 71.0 0.009 0.012 0.004 7 0 no 0.416 0 0
1 72 ILE QG 43 yes 95.0 62.2 0.111 0.178 0.067 33 12 no 0.262 0 0
1 73 LEU QB 66 no 100.0 12.3 0.001 0.010 0.009 27 14 no 0.000 0 0
1 73 LEU QD 25 no 90.0 78.9 2.245 2.844 0.599 42 37 no 0.680 0 1
1 74 LYS QB 144 no 65.0 34.4 0.000 0.001 0.000 10 4 no 0.089 0 0
1 74 LYS QE 184 no 85.0 0.3 0.000 0.023 0.023 3 3 no 0.018 0 0
1 74 LYS QG 112 no 70.0 24.8 0.017 0.066 0.050 17 7 no 0.472 0 0
1 75 HIS QB 86 yes 80.0 97.3 0.256 0.263 0.007 23 3 no 0.193 0 0
1 76 VAL QG 6 no 80.0 59.7 3.520 5.894 2.374 71 36 yes 1.555 8 42
1 77 VAL QG 7 no 95.0 91.9 12.013 13.077 1.064 67 46 yes 2.094 5 11
1 78 GLY QA 111 no 100.0 33.5 0.030 0.089 0.059 17 4 no 0.254 0 0
1 79 GLU QB 194 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 GLU QG 153 no 60.0 1.9 0.001 0.031 0.031 8 3 no 0.395 0 0
1 80 GLU QB 146 no 90.0 3.0 0.002 0.072 0.070 9 2 no 0.439 0 0
1 81 LYS QB 24 no 75.0 25.4 0.169 0.667 0.498 43 36 yes 1.467 2 3
1 81 LYS QD 51 no 60.0 60.3 0.798 1.322 0.524 31 28 yes 1.604 12 12
1 81 LYS QE 67 no 75.0 18.6 0.071 0.380 0.310 27 19 no 0.396 0 0
1 81 LYS QG 35 no 20.0 10.9 0.015 0.139 0.123 38 31 no 0.472 0 0
1 84 GLU QB 183 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 84 GLU QG 115 yes 85.0 75.8 0.204 0.270 0.065 16 2 no 0.411 0 0
1 85 LEU QB 119 no 95.0 27.2 0.009 0.033 0.024 16 6 no 0.439 0 0
1 85 LEU QD 32 no 90.0 81.8 4.906 5.995 1.089 39 27 yes 1.528 2 5
1 86 LYS QB 126 no 75.0 76.5 0.093 0.122 0.029 16 14 no 0.439 0 0
1 86 LYS QD 141 no 50.0 21.0 0.134 0.636 0.503 11 8 no 0.398 0 0
1 86 LYS QG 173 no 40.0 37.4 0.013 0.035 0.022 4 2 no 0.434 0 0
1 87 ASN QB 151 yes 95.0 80.2 0.140 0.174 0.034 8 0 no 0.623 0 1
1 87 ASN QD 158 no 15.0 29.1 0.000 0.001 0.001 7 1 no 0.073 0 0
1 88 LEU QB 47 no 60.0 19.1 0.155 0.811 0.656 32 20 yes 1.120 6 13
1 88 LEU QD 189 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 89 LYS QB 69 no 60.0 6.3 0.037 0.592 0.555 26 15 yes 0.750 0 10
1 89 LYS QG 160 no 5.0 30.2 0.001 0.004 0.002 7 3 no 0.213 0 0
1 91 SER QB 171 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLY QA 138 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.022 0 0
1 94 SER QB 110 no 35.0 34.0 0.050 0.146 0.096 17 0 no 0.788 0 3
1 95 LYS QB 132 no 20.0 4.1 0.001 0.033 0.031 13 12 no 0.090 0 0
1 95 LYS QE 193 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 LYS QG 131 no 50.0 69.9 0.041 0.058 0.017 13 11 no 0.486 0 0
1 96 GLU QB 109 no 90.0 12.4 0.007 0.059 0.052 18 13 no 0.672 0 1
1 96 GLU QG 124 no 85.0 45.0 0.014 0.031 0.017 16 12 no 0.295 0 0
1 97 GLU QB 58 yes 100.0 83.6 0.247 0.296 0.049 29 19 no 0.439 0 0
1 97 GLU QG 77 no 95.0 68.9 0.161 0.233 0.072 25 17 no 0.424 0 0
1 98 LEU QB 92 no 95.0 9.5 0.083 0.881 0.797 22 18 no 0.367 0 0
1 98 LEU QD 60 yes 85.0 76.4 0.409 0.535 0.127 28 15 no 0.424 0 0
1 99 LYS QB 96 no 95.0 92.1 0.435 0.472 0.037 21 11 no 0.573 0 1
1 99 LYS QD 188 no 60.0 30.1 0.014 0.046 0.032 2 2 no 0.259 0 0
1 99 LYS QE 149 no 40.0 5.4 0.003 0.049 0.046 9 8 no 0.239 0 0
1 101 LYS QB 40 yes 90.0 43.0 0.155 0.362 0.206 35 25 no 0.346 0 0
1 101 LYS QD 88 no 60.0 6.8 0.013 0.195 0.181 23 19 no 0.238 0 0
1 101 LYS QE 175 yes 90.0 73.9 0.112 0.151 0.040 4 3 no 0.809 0 1
1 101 LYS QG 79 no 70.0 34.9 0.003 0.007 0.005 25 25 no 0.148 0 0
1 102 VAL QG 8 no 65.0 52.8 2.176 4.123 1.948 64 45 yes 1.924 20 71
1 103 GLU QB 50 no 100.0 95.4 0.384 0.403 0.019 31 26 no 0.236 0 0
1 103 GLU QG 57 no 60.0 65.9 1.486 2.255 0.769 29 19 no 0.817 0 9
1 104 GLU QB 147 yes 90.0 81.8 0.504 0.616 0.112 9 5 no 0.900 0 2
1 104 GLU QG 101 no 50.0 1.0 0.019 1.978 1.959 20 15 no 0.933 0 14
1 106 LEU QB 29 yes 90.0 70.0 0.128 0.183 0.055 40 30 no 0.604 0 1
1 106 LEU QD 15 no 65.0 2.4 0.068 2.847 2.778 50 43 yes 1.561 20 35
1 109 VAL QG 13 no 100.0 98.8 20.005 20.240 0.235 51 22 no 0.393 0 0
1 111 ASP QB 61 no 70.0 40.2 0.059 0.147 0.088 28 18 no 0.465 0 0
1 112 GLU QB 192 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 113 GLU QB 172 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 114 LYS QD 53 no 35.0 52.7 0.343 0.652 0.308 30 30 no 0.734 0 2
1 114 LYS QE 85 no 50.0 26.9 0.005 0.018 0.013 24 22 no 0.269 0 0
1 114 LYS QG 41 no 60.0 37.0 0.082 0.222 0.140 35 27 no 0.465 0 0
1 115 LYS QB 182 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.051 0 0
1 115 LYS QD 106 yes 95.0 88.2 0.116 0.132 0.016 19 16 no 0.244 0 0
1 115 LYS QG 37 yes 95.0 94.5 0.724 0.766 0.042 36 26 no 0.437 0 0
1 116 GLN QB 198 no 15.0 0.0 0.000 0.004 0.004 1 1 no 0.147 0 0
1 116 GLN QE 142 no 30.0 27.3 0.010 0.037 0.027 10 2 no 0.576 0 1
1 116 GLN QG 197 no 30.0 57.8 0.006 0.010 0.004 1 1 no 0.179 0 0
1 117 TYR QB 33 yes 100.0 85.8 0.368 0.429 0.061 38 18 no 0.053 0 0
1 118 ILE QG 90 no 65.0 28.8 0.121 0.420 0.300 22 15 no 0.734 0 1
1 120 ASP QB 94 no 60.0 87.7 0.086 0.098 0.012 21 7 no 0.228 0 0
1 121 PHE QB 56 no 70.0 7.6 0.007 0.086 0.080 29 18 no 0.794 0 2
1 122 GLY QA 93 no 100.0 11.6 0.011 0.097 0.086 21 6 no 0.331 0 0
1 123 PRO QB 121 no 100.0 77.7 0.175 0.225 0.050 16 10 no 0.439 0 0
1 123 PRO QD 161 no 100.0 3.8 0.004 0.098 0.094 7 5 no 0.331 0 0
1 123 PRO QG 129 no 100.0 43.8 0.087 0.198 0.111 14 12 no 0.518 0 3
1 125 CYS QB 104 no 30.0 44.9 0.008 0.019 0.010 19 9 no 0.429 0 0
1 126 LYS QB 108 no 50.0 10.3 0.020 0.195 0.175 18 11 no 0.573 0 4
1 126 LYS QD 196 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 126 LYS QE 179 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 127 LYS QB 100 no 55.0 38.5 0.071 0.184 0.113 20 15 no 0.518 0 3
1 127 LYS QD 176 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 127 LYS QE 150 no 65.0 3.9 0.004 0.100 0.096 9 9 no 0.794 0 2
1 127 LYS QG 195 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 128 ILE QG 39 no 95.0 73.0 0.106 0.145 0.039 35 15 no 0.062 0 0
1 129 TYR QB 54 no 20.0 36.4 0.118 0.323 0.206 29 13 yes 1.756 1 5
1 130 GLY QA 159 no 20.0 23.6 0.009 0.040 0.031 7 2 no 0.246 0 0
1 131 VAL QG 75 no 95.0 88.7 8.802 9.920 1.119 25 16 yes 2.085 4 8
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